#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:22:57 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/70/1557099.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_1557099
loop_
_publ_author_name
'Ryan, Austin J.'
'Ziller, Joseph W.'
'Evans, William J.'
_publ_section_title
;
 The importance of the counter-cation in reductive rare-earth metal
 chemistry: 18-crown-6 instead of 2,2,2-cryptand allows isolation of
 [YII(NR2)3]1− and ynediolate and enediolate complexes from CO
 reactions
;
_journal_issue                   7
_journal_name_full               'Chemical Science'
_journal_page_first              2006
_journal_page_last               2014
_journal_paper_doi               10.1039/C9SC05794C
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C78 H190 Gd2 K2 N6 O21 Si12'
_chemical_formula_weight         2278.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-29 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.210(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.507(11)
_cell_length_b                   18.806(8)
_cell_length_c                   25.726(11)
_cell_measurement_reflns_used    4524
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      20.98
_cell_measurement_theta_min      2.31
_cell_volume                     12014(9)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2154
_diffrn_reflns_av_unetI/netI     0.1518
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49730
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.418
_diffrn_reflns_theta_max         23.418
_diffrn_reflns_theta_min         1.358
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4808
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.108
_refine_diff_density_max         4.989
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.1015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1611P)²+128.1010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2455
_refine_ls_wR_factor_ref         0.2892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5141
_reflns_number_total             8761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc05794c3.cif
_cod_data_source_block           ajr55
_cod_depositor_comments
;Adding full bibliography for 1557089--1557101.cif.

 Adding full bibliography for 1557089--1557101.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557099
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.869
_exptl_absorpt_special_details
; 
 Reflections not merged 
   50673 Corrected reflections written to file ajr55s.hkl 
 Estimated minimum and maximum transmission:  0.5093  0.7449 
 The ratio of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.2000 
 Lambda/2 correction factor = 0.00150 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.66024(3) 0.16559(4) 0.29851(3) 0.0268(3) Uani 1 1 d . . . . .
K1 K 1.02676(13) 0.19963(18) 0.42676(13) 0.0292(8) Uani 1 1 d . . . . .
Si1 Si 0.6244(2) 0.3421(2) 0.29376(19) 0.0390(12) Uani 1 1 d . . . . .
Si2 Si 0.71932(19) 0.3029(3) 0.3822(2) 0.0398(12) Uani 1 1 d . . . . .
Si3 Si 0.63563(19) 0.0900(2) 0.17483(19) 0.0359(11) Uani 1 1 d . . . . .
Si4 Si 0.73564(17) 0.1804(2) 0.20014(18) 0.0341(11) Uani 1 1 d . . . . .
Si5 Si 0.71922(18) 0.0147(2) 0.36958(18) 0.0352(11) Uani 1 1 d . . . . .
Si6 Si 0.61779(19) 0.0707(2) 0.39417(19) 0.0361(11) Uani 1 1 d . . . . .
N1 N 0.6709(5) 0.2818(6) 0.3277(5) 0.032(3) Uani 1 1 d . . . . .
N3 N 0.6814(5) 0.1422(6) 0.2167(5) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.6697(5) 0.0769(6) 0.3621(5) 0.030(3) Uani 1 1 d . . . . .
O1 O 0.5765(4) 0.1655(5) 0.2729(4) 0.033(2) Uani 1 1 d . . . . .
O2 O 1.0943(4) 0.0949(6) 0.3937(4) 0.033(3) Uani 1 1 d . . . . .
O3 O 1.1405(4) 0.2018(6) 0.4643(4) 0.037(3) Uani 1 1 d . . . . .
O4 O 1.0819(4) 0.3308(6) 0.4625(4) 0.037(3) Uani 1 1 d . . . . .
O5 O 0.9695(4) 0.3283(6) 0.4278(4) 0.035(3) Uani 1 1 d . . . . .
O6 O 0.9314(4) 0.2280(5) 0.3485(4) 0.037(3) Uani 1 1 d . . . . .
O7 O 0.9842(4) 0.0979(5) 0.3476(4) 0.034(3) Uani 1 1 d . . . . .
O8 O 0.9159(4) -0.0375(5) 0.4550(4) 0.033(3) Uani 1 1 d . . . . .
O9 O 0.9414(4) 0.1499(5) 0.4738(4) 0.028(2) Uani 1 1 d . . . . .
O10 O 1.0430(4) 0.1804(5) 0.5360(4) 0.028(2) Uani 1 1 d . . . . .
C1 C 0.5236(6) 0.1651(8) 0.2571(6) 0.028(3) Uani 1 1 d . . . . .
C2 C 0.6493(8) 0.4397(10) 0.2962(8) 0.065(6) Uani 1 1 d . . . . .
H2A H 0.6504 0.4597 0.3316 0.098 Uiso 1 1 calc R U . . .
H2B H 0.6247 0.4677 0.2690 0.098 Uiso 1 1 calc R U . . .
H2C H 0.6855 0.4410 0.2893 0.098 Uiso 1 1 calc R U . . .
C3 C 0.6036(8) 0.3203(10) 0.2208(7) 0.053(5) Uani 1 1 d . . . . .
H3A H 0.6347 0.3252 0.2046 0.079 Uiso 1 1 calc R U . . .
H3B H 0.5751 0.3531 0.2033 0.079 Uiso 1 1 calc R U . . .
H3C H 0.5902 0.2714 0.2163 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5620(6) 0.3437(8) 0.3199(7) 0.038(4) Uani 1 1 d . . . . .
H4A H 0.5457 0.2962 0.3165 0.057 Uiso 1 1 calc R U . . .
H4B H 0.5364 0.3779 0.2994 0.057 Uiso 1 1 calc R U . . .
H4C H 0.5710 0.3578 0.3576 0.057 Uiso 1 1 calc R U . . .
C5 C 0.7690(7) 0.3706(9) 0.3712(8) 0.052(5) Uani 1 1 d . . . . .
H5A H 0.7834 0.3567 0.3404 0.079 Uiso 1 1 calc R U . . .
H5B H 0.7986 0.3737 0.4030 0.079 Uiso 1 1 calc R U . . .
H5C H 0.7513 0.4169 0.3642 0.079 Uiso 1 1 calc R U . . .
C6 C 0.6917(8) 0.3393(11) 0.4397(8) 0.065(6) Uani 1 1 d . . . . .
H6A H 0.6672 0.3790 0.4269 0.098 Uiso 1 1 calc R U . . .
H6B H 0.7215 0.3561 0.4682 0.098 Uiso 1 1 calc R U . . .
H6C H 0.6721 0.3017 0.4536 0.098 Uiso 1 1 calc R U . . .
C7 C 0.7590(7) 0.2201(9) 0.4083(7) 0.051(5) Uani 1 1 d . . . . .
H7A H 0.7348 0.1847 0.4183 0.076 Uiso 1 1 calc R U . . .
H7B H 0.7874 0.2322 0.4396 0.076 Uiso 1 1 calc R U . . .
H7C H 0.7752 0.2003 0.3804 0.076 Uiso 1 1 calc R U . . .
C8 C 0.5753(6) 0.1408(9) 0.1391(6) 0.040(4) Uani 1 1 d . . . . .
H8A H 0.5550 0.1574 0.1648 0.061 Uiso 1 1 calc R U . . .
H8B H 0.5524 0.1100 0.1126 0.061 Uiso 1 1 calc R U . . .
H8C H 0.5869 0.1818 0.1210 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6124(7) 0.0159(8) 0.2132(6) 0.046(5) Uani 1 1 d . . . . .
H9A H 0.6404 -0.0206 0.2216 0.069 Uiso 1 1 calc R U . . .
H9B H 0.5793 -0.0050 0.1916 0.069 Uiso 1 1 calc R U . . .
H9C H 0.6053 0.0348 0.2464 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6631(8) 0.0455(10) 0.1213(7) 0.053(5) Uani 1 1 d . . . . .
H10A H 0.6732 0.0817 0.0980 0.080 Uiso 1 1 calc R U . . .
H10B H 0.6356 0.0141 0.1003 0.080 Uiso 1 1 calc R U . . .
H10C H 0.6950 0.0175 0.1379 0.080 Uiso 1 1 calc R U . . .
C11 C 0.7908(7) 0.1175(9) 0.1933(7) 0.042(4) Uani 1 1 d . . . . .
H11A H 0.8017 0.0893 0.2260 0.063 Uiso 1 1 calc R U . . .
H11B H 0.8217 0.1446 0.1875 0.063 Uiso 1 1 calc R U . . .
H11C H 0.7777 0.0858 0.1629 0.063 Uiso 1 1 calc R U . . .
C12 C 0.7188(6) 0.2317(9) 0.1354(6) 0.041(4) Uani 1 1 d . . . . .
H12A H 0.7036 0.1992 0.1060 0.062 Uiso 1 1 calc R U . . .
H12B H 0.7516 0.2535 0.1289 0.062 Uiso 1 1 calc R U . . .
H12C H 0.6925 0.2688 0.1376 0.062 Uiso 1 1 calc R U . . .
C13 C 0.7669(6) 0.2484(8) 0.2513(6) 0.030(4) Uani 1 1 d . . . . .
H13A H 0.7409 0.2864 0.2522 0.046 Uiso 1 1 calc R U . . .
H13B H 0.7989 0.2684 0.2418 0.046 Uiso 1 1 calc R U . . .
H13C H 0.7771 0.2258 0.2865 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7636(6) 0.0338(9) 0.3220(6) 0.039(4) Uani 1 1 d . . . . .
H14A H 0.7418 0.0340 0.2853 0.059 Uiso 1 1 calc R U . . .
H14B H 0.7914 -0.0030 0.3256 0.059 Uiso 1 1 calc R U . . .
H14C H 0.7807 0.0803 0.3303 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7660(7) 0.0111(11) 0.4370(7) 0.054(5) Uani 1 1 d . . . . .
H15A H 0.7807 0.0586 0.4468 0.081 Uiso 1 1 calc R U . . .
H15B H 0.7955 -0.0220 0.4362 0.081 Uiso 1 1 calc R U . . .
H15C H 0.7463 -0.0052 0.4633 0.081 Uiso 1 1 calc R U . . .
C16 C 0.6929(8) -0.0782(10) 0.3543(8) 0.058(5) Uani 1 1 d . . . . .
H16A H 0.6710 -0.0917 0.3794 0.087 Uiso 1 1 calc R U . . .
H16B H 0.7232 -0.1112 0.3577 0.087 Uiso 1 1 calc R U . . .
H16C H 0.6708 -0.0800 0.3177 0.087 Uiso 1 1 calc R U . . .
C17 C 0.6350(8) 0.0287(10) 0.4617(8) 0.063(6) Uani 1 1 d . . . . .
H17A H 0.6456 -0.0209 0.4585 0.094 Uiso 1 1 calc R U . . .
H17B H 0.6035 0.0303 0.4776 0.094 Uiso 1 1 calc R U . . .
H17C H 0.6648 0.0547 0.4846 0.094 Uiso 1 1 calc R U . . .
C18 C 0.5588(7) 0.0189(8) 0.3545(7) 0.049(5) Uani 1 1 d . . . . .
H18A H 0.5467 0.0404 0.3191 0.073 Uiso 1 1 calc R U . . .
H18B H 0.5293 0.0198 0.3731 0.073 Uiso 1 1 calc R U . . .
H18C H 0.5698 -0.0304 0.3506 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5914(7) 0.1600(8) 0.4055(7) 0.044(4) Uani 1 1 d . . . . .
H19A H 0.6196 0.1874 0.4295 0.066 Uiso 1 1 calc R U . . .
H19B H 0.5603 0.1548 0.4216 0.066 Uiso 1 1 calc R U . . .
H19C H 0.5803 0.1850 0.3713 0.066 Uiso 1 1 calc R U . . .
C20 C 1.0197(6) 0.0488(9) 0.3311(6) 0.039(4) Uani 1 1 d . . . . .
H20A H 1.0353 0.0699 0.3027 0.047 Uiso 1 1 calc R U . . .
H20B H 1.0002 0.0048 0.3170 0.047 Uiso 1 1 calc R U . . .
C21 C 1.0639(6) 0.0322(8) 0.3803(6) 0.034(4) Uani 1 1 d . . . . .
H21A H 1.0479 0.0174 0.4102 0.040 Uiso 1 1 calc R U . . .
H21B H 1.0871 -0.0067 0.3726 0.040 Uiso 1 1 calc R U . . .
C22 C 1.1438(6) 0.0823(9) 0.4346(6) 0.037(4) Uani 1 1 d . . . . .
H22A H 1.1666 0.0465 0.4221 0.044 Uiso 1 1 calc R U . . .
H22B H 1.1351 0.0649 0.4680 0.044 Uiso 1 1 calc R U . . .
C23 C 1.1720(6) 0.1520(8) 0.4436(7) 0.036(4) Uani 1 1 d . . . . .
H23A H 1.2072 0.1460 0.4690 0.043 Uiso 1 1 calc R U . . .
H23B H 1.1786 0.1699 0.4095 0.043 Uiso 1 1 calc R U . . .
C24 C 1.1660(6) 0.2699(9) 0.4725(7) 0.040(4) Uani 1 1 d . . . . .
H24A H 1.1693 0.2903 0.4379 0.048 Uiso 1 1 calc R U . . .
H24B H 1.2025 0.2653 0.4958 0.048 Uiso 1 1 calc R U . . .
C25 C 1.1311(7) 0.3179(8) 0.4987(7) 0.045(5) Uani 1 1 d . . . . .
H25A H 1.1246 0.2947 0.5312 0.054 Uiso 1 1 calc R U . . .
H25B H 1.1500 0.3635 0.5093 0.054 Uiso 1 1 calc R U . . .
C26 C 1.0483(6) 0.3714(9) 0.4874(7) 0.041(4) Uani 1 1 d . . . . .
H26A H 1.0676 0.4142 0.5040 0.049 Uiso 1 1 calc R U . . .
H26B H 1.0375 0.3430 0.5156 0.049 Uiso 1 1 calc R U . . .
C27 C 0.9993(7) 0.3926(9) 0.4459(7) 0.047(5) Uani 1 1 d . . . . .
H27A H 0.9769 0.4259 0.4613 0.056 Uiso 1 1 calc R U . . .
H27B H 1.0100 0.4165 0.4156 0.056 Uiso 1 1 calc R U . . .
C28 C 0.9252(8) 0.3443(10) 0.3855(8) 0.056(5) Uani 1 1 d . . . . .
H28A H 0.9376 0.3661 0.3554 0.068 Uiso 1 1 calc R U . . .
H28B H 0.9005 0.3779 0.3976 0.068 Uiso 1 1 calc R U . . .
C29 C 0.8968(7) 0.2744(10) 0.3684(8) 0.055(5) Uani 1 1 d . . . . .
H29A H 0.8861 0.2520 0.3992 0.066 Uiso 1 1 calc R U . . .
H29B H 0.8638 0.2833 0.3403 0.066 Uiso 1 1 calc R U . . .
C30 C 0.9048(7) 0.1663(9) 0.3248(7) 0.045(4) Uani 1 1 d . . . . .
H30A H 0.8739 0.1795 0.2955 0.054 Uiso 1 1 calc R U . . .
H30B H 0.8909 0.1389 0.3517 0.054 Uiso 1 1 calc R U . . .
C31 C 0.9432(6) 0.1234(9) 0.3041(6) 0.037(4) Uani 1 1 d . . . . .
H31A H 0.9243 0.0827 0.2835 0.045 Uiso 1 1 calc R U . . .
H31B H 0.9595 0.1525 0.2799 0.045 Uiso 1 1 calc R U . . .
C32 C 0.9081(6) -0.0828(8) 0.4098(6) 0.030(4) Uani 1 1 d . . . . .
H32A H 0.9375 -0.0756 0.3909 0.036 Uiso 1 1 calc R U . . .
H32B H 0.8735 -0.0714 0.3848 0.036 Uiso 1 1 calc R U . . .
C33 C 0.9167(6) 0.0346(8) 0.4404(6) 0.028(4) Uani 1 1 d . . . . .
H33A H 0.8805 0.0496 0.4204 0.034 Uiso 1 1 calc R U . . .
H33B H 0.9424 0.0417 0.4172 0.034 Uiso 1 1 calc R U . . .
C34 C 0.9334(6) 0.0775(8) 0.4898(6) 0.029(4) Uani 1 1 d . . . . .
H34A H 0.9052 0.0760 0.5106 0.035 Uiso 1 1 calc R U . . .
H34B H 0.9673 0.0584 0.5123 0.035 Uiso 1 1 calc R U . . .
C35 C 0.9486(6) 0.1988(9) 0.5169(6) 0.032(4) Uani 1 1 d . . . . .
H35A H 0.9164 0.1972 0.5323 0.039 Uiso 1 1 calc R U . . .
H35B H 0.9512 0.2475 0.5030 0.039 Uiso 1 1 calc R U . . .
C36 C 0.9978(6) 0.1845(8) 0.5605(6) 0.032(4) Uani 1 1 d . . . . .
H36A H 1.0032 0.2232 0.5873 0.038 Uiso 1 1 calc R U . . .
H36B H 0.9936 0.1391 0.5788 0.038 Uiso 1 1 calc R U . . .
C37 C 1.0922(6) 0.1584(8) 0.5724(6) 0.029(4) Uani 1 1 d . . . . .
H37A H 1.0987 0.1895 0.6042 0.034 Uiso 1 1 calc R U . . .
H37B H 1.1225 0.1650 0.5548 0.034 Uiso 1 1 calc R U . . .
O11 O 1.0000 0.2753(9) 0.2500 0.049(4) Uani 1 2 d S T P . .
C44 C 1.0290(18) 0.312(2) 0.2946(17) 0.065(12) Uiso 0.5 1 d . . P A 1
H44A H 1.0076 0.3150 0.3221 0.078 Uiso 0.5 1 calc R U P A 1
H44B H 1.0369 0.3607 0.2843 0.078 Uiso 0.5 1 calc R U P A 1
C45 C 1.0543(16) 0.310(2) 0.2688(16) 0.058(11) Uiso 0.5 1 d . . P A 2
H45A H 1.0755 0.3061 0.2411 0.070 Uiso 0.5 1 calc R U P A 2
H45B H 1.0501 0.3610 0.2766 0.070 Uiso 0.5 1 calc R U P A 2
C46 C 1.0809(9) 0.2726(13) 0.3167(9) 0.080(7) Uiso 1 1 d . . . . .
H46A H 1.0728 0.2238 0.3258 0.120 Uiso 0.5 1 calc R U P A 1
H46B H 1.1010 0.2969 0.3488 0.120 Uiso 0.5 1 calc R U P A 1
H46C H 1.1026 0.2714 0.2898 0.120 Uiso 0.5 1 calc R U P A 1
H46D H 1.0560 0.2675 0.3404 0.120 Uiso 0.5 1 calc R U P A 2
H46E H 1.1127 0.2995 0.3350 0.120 Uiso 0.5 1 calc R U P A 2
H46F H 1.0920 0.2253 0.3071 0.120 Uiso 0.5 1 calc R U P A 2
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O1 Gd1 N1 98.0(4) . .
O1 Gd1 N2 99.0(4) . .
N1 Gd1 N2 117.9(4) . .
O1 Gd1 N3 98.4(4) . .
N1 Gd1 N3 116.0(4) . .
N2 Gd1 N3 119.6(4) . .
O1 Gd1 Si3 75.4(3) . .
N1 Gd1 Si3 133.0(3) . .
N2 Gd1 Si3 109.1(3) . .
N3 Gd1 Si3 27.1(3) . .
O1 Gd1 Si6 75.9(3) . .
N1 Gd1 Si6 107.1(3) . .
N2 Gd1 Si6 27.2(3) . .
N3 Gd1 Si6 136.9(3) . .
Si3 Gd1 Si6 115.73(12) . .
O1 Gd1 Si1 75.3(3) . .
N1 Gd1 Si1 26.8(3) . .
N2 Gd1 Si1 135.0(3) . .
N3 Gd1 Si1 105.4(3) . .
Si3 Gd1 Si1 112.25(11) . .
Si6 Gd1 Si1 113.92(11) . .
O10 K1 O7 126.0(3) . .
O10 K1 O5 93.4(3) . .
O7 K1 O5 118.1(3) . .
O10 K1 O6 130.6(3) . .
O7 K1 O6 59.2(3) . .
O5 K1 O6 58.9(3) . .
O10 K1 O3 75.7(3) . .
O7 K1 O3 116.7(3) . .
O5 K1 O3 118.3(3) . .
O6 K1 O3 152.1(3) . .
O10 K1 O2 104.5(3) . .
O7 K1 O2 58.6(3) . .
O5 K1 O2 159.3(3) . .
O6 K1 O2 113.2(3) . .
O3 K1 O2 58.4(3) . .
O10 K1 O9 58.9(3) . .
O7 K1 O9 83.1(3) . .
O5 K1 O9 80.3(3) . .
O6 K1 O9 75.6(3) . .
O3 K1 O9 132.3(3) . .
O2 K1 O9 117.6(3) . .
O10 K1 O4 80.8(3) . .
O7 K1 O4 152.6(3) . .
O5 K1 O4 58.7(3) . .
O6 K1 O4 110.0(3) . .
O3 K1 O4 59.6(3) . .
O2 K1 O4 113.5(3) . .
O9 K1 O4 120.3(3) . .
O10 K1 C35 43.9(3) . .
O7 K1 C35 107.5(3) . .
O5 K1 C35 67.1(3) . .
O6 K1 C35 86.8(3) . .
O3 K1 C35 118.9(3) . .
O2 K1 C35 133.4(4) . .
O9 K1 C35 24.5(3) . .
O4 K1 C35 96.1(3) . .
N1 Si1 C4 111.8(7) . .
N1 Si1 C3 111.6(7) . .
C4 Si1 C3 107.1(8) . .
N1 Si1 C2 115.1(8) . .
C4 Si1 C2 105.9(7) . .
C3 Si1 C2 104.8(9) . .
N1 Si1 Gd1 37.0(4) . .
C4 Si1 Gd1 104.1(5) . .
C3 Si1 Gd1 80.6(6) . .
C2 Si1 Gd1 146.2(6) . .
N1 Si2 C5 115.3(8) . .
N1 Si2 C7 109.3(7) . .
C5 Si2 C7 106.8(8) . .
N1 Si2 C6 113.5(8) . .
C5 Si2 C6 105.0(8) . .
C7 Si2 C6 106.5(9) . .
N3 Si3 C8 112.6(7) . .
N3 Si3 C10 113.8(8) . .
C8 Si3 C10 105.7(8) . .
N3 Si3 C9 110.3(7) . .
C8 Si3 C9 108.4(8) . .
C10 Si3 C9 105.7(8) . .
N3 Si3 Gd1 38.5(4) . .
C8 Si3 Gd1 101.7(6) . .
C10 Si3 Gd1 148.2(6) . .
C9 Si3 Gd1 80.3(5) . .
N3 Si4 C13 110.6(6) . .
N3 Si4 C11 115.3(7) . .
C13 Si4 C11 106.7(7) . .
N3 Si4 C12 113.8(7) . .
C13 Si4 C12 104.2(8) . .
C11 Si4 C12 105.3(7) . .
N2 Si5 C15 115.5(7) . .
N2 Si5 C16 113.3(8) . .
C15 Si5 C16 106.4(9) . .
N2 Si5 C14 109.7(7) . .
C15 Si5 C14 105.0(8) . .
C16 Si5 C14 106.3(8) . .
N2 Si6 C19 111.2(7) . .
N2 Si6 C17 115.7(8) . .
C19 Si6 C17 104.6(9) . .
N2 Si6 C18 112.5(7) . .
C19 Si6 C18 106.2(8) . .
C17 Si6 C18 105.9(9) . .
N2 Si6 Gd1 37.9(4) . .
C19 Si6 Gd1 80.0(5) . .
C17 Si6 Gd1 147.9(7) . .
C18 Si6 Gd1 103.0(6) . .
Si2 N1 Si1 123.5(8) . .
Si2 N1 Gd1 120.1(7) . .
Si1 N1 Gd1 116.2(6) . .
Si4 N3 Si3 124.3(7) . .
Si4 N3 Gd1 121.1(6) . .
Si3 N3 Gd1 114.4(6) . .
Si5 N2 Si6 122.3(7) . .
Si5 N2 Gd1 122.1(6) . .
Si6 N2 Gd1 115.0(6) . .
C1 O1 Gd1 179.5(11) . .
C21 O2 C22 112.1(12) . .
C21 O2 K1 108.2(8) . .
C22 O2 K1 112.0(8) . .
C23 O3 C24 111.7(11) . .
C23 O3 K1 119.1(9) . .
C24 O3 K1 117.2(8) . .
C25 O4 C26 109.7(12) . .
C25 O4 K1 111.2(9) . .
C26 O4 K1 107.7(8) . .
C28 O5 C27 109.7(13) . .
C28 O5 K1 120.0(9) . .
C27 O5 K1 118.9(9) . .
C30 O6 C29 112.6(13) . .
C30 O6 K1 113.7(9) . .
C29 O6 K1 111.3(9) . .
C20 O7 C31 112.8(11) . .
C20 O7 K1 119.2(9) . .
C31 O7 K1 115.4(9) . .
C33 O8 C32 111.5(11) . .
C35 O9 C34 112.8(11) . .
C35 O9 K1 98.2(8) . .
C34 O9 K1 126.4(7) . .
C36 O10 C37 113.3(11) . .
C36 O10 K1 119.3(8) . .
C37 O10 K1 126.9(8) . .
C1 C1 O1 179.7(17) 2_655 .
O7 C20 C21 106.6(12) . .
O2 C21 C20 107.1(13) . .
O2 C22 C23 106.0(12) . .
O3 C23 C22 110.2(12) . .
O3 C24 C25 107.7(12) . .
O4 C25 C24 109.3(14) . .
O4 C26 C27 108.4(13) . .
O5 C27 C26 107.2(13) . .
O5 C28 C29 106.5(14) . .
O6 C29 C28 110.1(15) . .
O6 C30 C31 108.4(14) . .
O7 C31 C30 109.4(13) . .
O8 C32 C37 109.2(12) . 5_756
O8 C33 C34 108.2(12) . .
O9 C34 C33 107.3(12) . .
O9 C35 C36 113.7(12) . .
O9 C35 K1 57.2(6) . .
C36 C35 K1 89.4(8) . .
O10 C36 C35 107.4(12) . .
O10 C37 C32 114.1(12) . 5_756
C44 O11 C44 121(4) . 2_755
C45 O11 C45 129(3) . 2_755
O11 C44 C46 109(3) . .
C46 C45 O11 106(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.087(10) .
Gd1 N1 2.307(12) .
Gd1 N2 2.310(12) .
Gd1 N3 2.330(12) .
Gd1 Si3 3.409(5) .
Gd1 Si6 3.411(5) .
Gd1 Si1 3.438(5) .
K1 O10 2.770(10) .
K1 O7 2.825(10) .
K1 O5 2.829(11) .
K1 O6 2.832(10) .
K1 O3 2.841(10) .
K1 O2 2.871(11) .
K1 O9 2.877(10) .
K1 O4 2.884(11) .
K1 C35 3.387(15) .
Si1 N1 1.726(13) .
Si1 C4 1.866(16) .
Si1 C3 1.876(18) .
Si1 C2 1.94(2) .
Si2 N1 1.691(14) .
Si2 C5 1.863(17) .
Si2 C7 1.895(19) .
Si2 C6 1.905(17) .
Si3 N3 1.706(13) .
Si3 C8 1.865(16) .
Si3 C10 1.878(17) .
Si3 C9 1.880(16) .
Si4 N3 1.699(13) .
Si4 C13 1.875(15) .
Si4 C11 1.877(16) .
Si4 C12 1.887(16) .
Si5 N2 1.700(13) .
Si5 C15 1.868(17) .
Si5 C16 1.879(19) .
Si5 C14 1.882(15) .
Si6 N2 1.717(12) .
Si6 C19 1.858(16) .
Si6 C17 1.868(18) .
Si6 C18 1.884(17) .
O1 C1 1.316(17) .
O2 C21 1.410(17) .
O2 C22 1.466(17) .
O3 C23 1.414(17) .
O3 C24 1.430(19) .
O4 C25 1.403(19) .
O4 C26 1.407(18) .
O5 C28 1.41(2) .
O5 C27 1.449(19) .
O6 C30 1.410(19) .
O6 C29 1.417(18) .
O7 C20 1.425(17) .
O7 C31 1.428(17) .
O8 C33 1.409(17) .
O8 C32 1.420(17) .
O9 C35 1.422(17) .
O9 C34 1.450(17) .
O10 C36 1.437(16) .
O10 C37 1.445(17) .
C1 C1 1.18(3) 2_655
C20 C21 1.52(2) .
C22 C23 1.49(2) .
C24 C25 1.53(2) .
C26 C27 1.50(2) .
C28 C29 1.52(3) .
C30 C31 1.46(2) .
C32 C37 1.49(2) 5_756
C33 C34 1.48(2) .
C35 C36 1.51(2) .
C37 C32 1.49(2) 5_756
O11 C44 1.40(4) .
O11 C44 1.40(4) 2_755
O11 C45 1.51(4) .
O11 C45 1.51(4) 2_755
C44 C46 1.51(5) .
C45 C46 1.45(4) .
