#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:31:16 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249298.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_7249298
loop_
_publ_author_name
'Wang, Shengyu'
'Macreadie, Lauren K.'
'Hanton, Lyall R.'
_publ_section_title
;
 Pillared lanthanide metal organic frameworks with sinusoidal channels
 formed from bent mixed-donor phenanthroline based ligands of different
 length
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5541
_journal_page_last               5549
_journal_paper_doi               10.1039/D4CE00691G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C42 H27.5 Gd N4.5 O6.62'
_chemical_formula_weight         858.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-19 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.618(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.8521(12)
_cell_length_b                   15.2782(4)
_cell_length_c                   29.4804(11)
_cell_measurement_reflns_used    8536
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.2670
_cell_measurement_theta_min      2.9830
_cell_volume                     11157.2(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_av_unetI/netI     0.1811
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            64340
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.523
_diffrn_reflns_theta_min         3.008
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.001
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63387
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.07216
_exptl_crystal_size_mid          0.03949
_exptl_crystal_size_min          0.03700
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         22175
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_gt           0.0935
_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)+(0.1459P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2557
_refine_ls_wR_factor_ref         0.3105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9896
_reflns_number_total             22175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00691g2.cif
_cod_data_source_block           Gd-MOF2
_cod_depositor_comments
'Adding full bibliography for 7249294--7249298.cif.'
_cod_original_cell_volume        11157.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C42 H27.50 Gd N4.50 O6.62'
_cod_database_code               7249298
_shelx_shelxl_version_number     2018/3
_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.
;
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.6692(6) 0.1076(8) 0.1969(5) 0.053(4) Uani 1 1 d . . . . .
H1 H 0.680810 0.078198 0.171826 0.063 Uiso 1 1 calc R U . . .
C2 C 0.7208(5) 0.4478(8) 0.2161(4) 0.044(3) Uani 1 1 d . . . . .
H2 H 0.743932 0.472386 0.196306 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6376(7) 0.0622(9) 0.2250(6) 0.077(5) Uani 1 1 d . . . . .
H3 H 0.630390 0.002937 0.220630 0.092 Uiso 1 1 calc R U . . .
C4 C 0.6621(5) 0.2368(7) 0.2363(4) 0.036(3) Uani 1 1 d . . . . .
C5 C 0.6748(5) 0.3284(8) 0.2412(4) 0.038(3) Uani 1 1 d . . . . .
C6 C 0.7001(5) 0.5021(8) 0.2482(4) 0.042(3) Uani 1 1 d . . . . .
H6 H 0.709605 0.560893 0.249945 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6177(6) 0.1062(9) 0.2588(5) 0.059(4) Uani 1 1 d . . . . .
H7 H 0.596300 0.076864 0.278296 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6281(5) 0.1944(8) 0.2657(4) 0.040(3) Uani 1 1 d . . . . .
C9 C 0.6528(5) 0.3809(7) 0.2747(4) 0.039(3) Uani 1 1 d . . . . .
C10 C 0.6658(5) 0.4680(8) 0.2769(4) 0.047(3) Uani 1 1 d . . . . .
H10 H 0.651069 0.503774 0.298195 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6080(5) 0.2461(9) 0.3005(4) 0.049(3) Uani 1 1 d . . . . .
C12 C 0.6204(5) 0.3371(8) 0.3061(4) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.5740(6) 0.3029(11) 0.3610(4) 0.057(4) Uani 1 1 d . . . . .
C14 C 0.5484(6) 0.3048(10) 0.4043(4) 0.055(4) Uani 1 1 d . . . . .
C15 C 0.5202(5) 0.2392(9) 0.4212(4) 0.050(3) Uani 1 1 d . . . . .
H15 H 0.514680 0.188010 0.404448 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5557(6) 0.3840(11) 0.4300(5) 0.073(5) Uani 1 1 d . . . . .
H16 H 0.574376 0.431025 0.418764 0.087 Uiso 1 1 calc R U . . .
C17 C 0.4994(5) 0.2459(8) 0.4623(4) 0.049(3) Uani 1 1 d . . . . .
H17 H 0.480209 0.198859 0.472839 0.058 Uiso 1 1 calc R U . . .
C18 C 0.5348(6) 0.3892(10) 0.4712(5) 0.066(4) Uani 1 1 d . . . . .
H18 H 0.539947 0.440399 0.488053 0.079 Uiso 1 1 calc R U . . .
C19 C 0.5058(5) 0.3207(8) 0.4894(4) 0.046(3) Uani 1 1 d . . . . .
C20 C 0.4815(6) 0.3350(10) 0.5329(4) 0.058(4) Uani 1 1 d . . . . .
C21 C 0.4336(5) 0.2919(8) 0.5405(4) 0.047(3) Uani 1 1 d . . . . .
H21 H 0.417640 0.254139 0.518634 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5068(8) 0.3854(11) 0.5667(5) 0.083(6) Uani 1 1 d . . . . .
H22 H 0.540459 0.410230 0.563417 0.100 Uiso 1 1 calc R U . . .
C23 C 0.4093(5) 0.3061(8) 0.5818(4) 0.045(3) Uani 1 1 d . . . . .
C24 C 0.4802(7) 0.3981(11) 0.6063(5) 0.076(5) Uani 1 1 d . . . . .
H24 H 0.496585 0.434770 0.628530 0.091 Uiso 1 1 calc R U . . .
C25 C 0.4318(6) 0.3604(9) 0.6150(5) 0.064(4) Uani 1 1 d . . . . .
H25 H 0.415416 0.371282 0.641649 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3567(4) 0.2606(8) 0.5882(4) 0.039(3) Uani 1 1 d . . . . .
C27 C 0.2551(5) 0.4055(7) 0.5834(4) 0.039(3) Uani 1 1 d . . . . .
C28 C 0.2526(5) 0.5027(7) 0.5839(4) 0.040(3) Uani 1 1 d . . . . .
C29 C 0.2551(5) 0.5457(8) 0.5429(4) 0.047(3) Uani 1 1 d . . . . .
H29 H 0.257582 0.514400 0.516108 0.057 Uiso 1 1 calc R U . . .
C30 C 0.2513(5) 0.5520(8) 0.6253(4) 0.043(3) Uani 1 1 d . . . . .
H30 H 0.251517 0.522459 0.652879 0.052 Uiso 1 1 calc R U . . .
C31 C 0.2537(5) 0.6405(7) 0.5425(4) 0.046(3) Uani 1 1 d . . . . .
H31 H 0.252647 0.670365 0.514911 0.055 Uiso 1 1 calc R U . . .
C32 C 0.2499(5) 0.6387(8) 0.6251(4) 0.045(3) Uani 1 1 d . . . . .
H32 H 0.246312 0.668602 0.652139 0.054 Uiso 1 1 calc R U . . .
C33 C 0.2539(6) 0.6877(8) 0.5834(5) 0.049(3) Uani 1 1 d . . . . .
C34 C 0.2535(5) 0.7832(6) 0.5830(4) 0.037(3) Uani 1 1 d . . . . .
C35 C 0.2300(5) 0.8282(8) 0.5472(4) 0.045(3) Uani 1 1 d . . . . .
H35 H 0.213463 0.797570 0.522674 0.054 Uiso 1 1 calc R U . . .
C36 C 0.2817(5) 0.8306(8) 0.6191(4) 0.047(3) Uani 1 1 d . . . . .
H36 H 0.301388 0.801062 0.642567 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2298(5) 0.9210(8) 0.5462(4) 0.042(3) Uani 1 1 d . . . . .
H37 H 0.213018 0.951463 0.521690 0.051 Uiso 1 1 calc R U . . .
C38 C 0.2794(5) 0.9191(7) 0.6190(4) 0.039(3) Uani 1 1 d . . . . .
H38 H 0.294673 0.949888 0.643998 0.047 Uiso 1 1 calc R U . . .
C39 C 0.2552(5) 0.9645(7) 0.5828(4) 0.037(3) Uani 1 1 d . . . . .
C40 C 0.2530(5) 1.0635(7) 0.5828(4) 0.035(3) Uani 1 1 d . . . . .
C41 C 0.3347(5) 0.2221(7) 0.7297(4) 0.041(3) Uani 1 1 d . . . . .
C42 C 0.3805(5) 0.2217(7) 0.7653(4) 0.041(3) Uani 1 1 d . . . . .
C43 C 0.4214(6) 0.1594(8) 0.7653(4) 0.049(3) Uani 1 1 d . . . . .
H43 H 0.418466 0.114936 0.743724 0.058 Uiso 1 1 calc R U . . .
C44 C 0.3837(7) 0.2846(10) 0.7987(5) 0.074(5) Uani 1 1 d . . . . .
H44 H 0.356068 0.325152 0.800562 0.089 Uiso 1 1 calc R U . . .
C45 C 0.4662(5) 0.1615(8) 0.7964(4) 0.045(3) Uani 1 1 d . . . . .
H45 H 0.493445 0.120008 0.795346 0.054 Uiso 1 1 calc R U . . .
C46 C 0.4302(7) 0.2867(8) 0.8304(5) 0.068(5) Uani 1 1 d . . . . .
H46 H 0.433023 0.330737 0.852216 0.082 Uiso 1 1 calc R U . . .
C47 C 0.4696(6) 0.2282(9) 0.8299(5) 0.056(4) Uani 1 1 d . . . . .
C48 C 0.5204(6) 0.2337(9) 0.8602(5) 0.057(4) Uani 1 1 d . . . . .
C49 C 0.5502(6) 0.1590(9) 0.8730(5) 0.064(4) Uani 1 1 d . . . . .
H49 H 0.537112 0.103942 0.864338 0.077 Uiso 1 1 calc R U . . .
C50 C 0.5369(6) 0.3148(10) 0.8794(5) 0.067(4) Uani 1 1 d . . . . .
H50 H 0.515127 0.363768 0.873823 0.080 Uiso 1 1 calc R U . . .
C51 C 0.5992(6) 0.1666(9) 0.8985(5) 0.059(4) Uani 1 1 d . . . . .
H51 H 0.620875 0.117679 0.904492 0.071 Uiso 1 1 calc R U . . .
C52 C 0.5853(6) 0.3235(9) 0.9068(5) 0.058(4) Uani 1 1 d . . . . .
H52 H 0.596367 0.377487 0.918767 0.069 Uiso 1 1 calc R U . . .
C53 C 0.6159(6) 0.2497(8) 0.9154(4) 0.046(3) Uani 1 1 d . . . . .
C54 C 0.6688(6) 0.2579(10) 0.9439(4) 0.057(4) Uani 1 1 d . . . . .
C55 C 0.1493(5) 0.2457(7) 0.5792(4) 0.040(3) Uani 1 1 d . . . . .
C56 C 0.0917(5) 0.2711(9) 0.5807(4) 0.048(3) Uani 1 1 d . . . . .
C57 C 0.0607(7) 0.2960(13) 0.5426(5) 0.086(6) Uani 1 1 d . . . . .
H57 H 0.075346 0.295246 0.514531 0.103 Uiso 1 1 calc R U . . .
C58 C 0.0689(5) 0.2691(8) 0.6222(4) 0.042(3) Uani 1 1 d . . . . .
H58 H 0.089037 0.249320 0.648168 0.051 Uiso 1 1 calc R U . . .
C59 C 0.0088(7) 0.3218(16) 0.5451(6) 0.111(8) Uani 1 1 d . . . . .
H59 H -0.012259 0.337248 0.518809 0.134 Uiso 1 1 calc R U . . .
C60 C -0.0126(6) 0.3250(14) 0.5863(5) 0.102(8) Uani 1 1 d . . . . .
H60 H -0.047262 0.346735 0.588240 0.122 Uiso 1 1 calc R U . . .
C61 C 0.0169(6) 0.2963(11) 0.6249(4) 0.067(4) Uani 1 1 d . . . . .
C62 C -0.0067(6) 0.2895(11) 0.6710(5) 0.064(4) Uani 1 1 d . . . . .
C63 C 0.0049(6) 0.2238(10) 0.7014(4) 0.060(4) Uani 1 1 d . . . . .
H63 H 0.028179 0.179130 0.694185 0.072 Uiso 1 1 calc R U . . .
C64 C -0.0437(7) 0.3626(12) 0.6812(5) 0.080(5) Uani 1 1 d . . . . .
H64 H -0.052715 0.407216 0.660482 0.096 Uiso 1 1 calc R U . . .
C65 C -0.0175(5) 0.2225(9) 0.7430(4) 0.051(3) Uani 1 1 d . . . . .
H65 H -0.009352 0.176605 0.763145 0.061 Uiso 1 1 calc R U . . .
C66 C -0.0650(7) 0.3592(11) 0.7264(6) 0.085(6) Uani 1 1 d . . . . .
H66 H -0.086951 0.403903 0.735733 0.102 Uiso 1 1 calc R U . . .
C67 C -0.0520(5) 0.2888(10) 0.7552(4) 0.051(3) Uani 1 1 d . . . . .
C68 C -0.0782(6) 0.2930(11) 0.7988(5) 0.061(4) Uani 1 1 d . . . . .
C69 C -0.1080(6) 0.2391(9) 0.8612(4) 0.050(3) Uani 1 1 d . . . . .
C70 C -0.1228(6) 0.3247(10) 0.8541(5) 0.060(4) Uani 1 1 d . . . . .
C71 C -0.1069(6) 0.0992(9) 0.9066(4) 0.056(4) Uani 1 1 d . . . . .
H71 H -0.083955 0.070105 0.888215 0.067 Uiso 1 1 calc R U . . .
C72 C -0.1240(5) 0.1890(9) 0.8975(4) 0.046(3) Uani 1 1 d . . . . .
C73 C -0.1551(6) 0.3697(9) 0.8847(5) 0.053(4) Uani 1 1 d . . . . .
C74 C -0.1693(7) 0.4598(9) 0.8806(5) 0.075(5) Uani 1 1 d . . . . .
H74 H -0.158147 0.492303 0.856350 0.090 Uiso 1 1 calc R U . . .
C75 C -0.1268(6) 0.0590(9) 0.9442(4) 0.058(4) Uani 1 1 d . . . . .
H75 H -0.116704 0.002068 0.952087 0.069 Uiso 1 1 calc R U . . .
C76 C -0.1580(5) 0.2313(8) 0.9285(4) 0.043(3) Uani 1 1 d . . . . .
C77 C -0.1722(5) 0.3196(7) 0.9216(4) 0.040(3) Uani 1 1 d . . . . .
C78 C -0.1993(8) 0.4995(11) 0.9119(6) 0.093(7) Uani 1 1 d . . . . .
H78 H -0.209592 0.557969 0.910087 0.111 Uiso 1 1 calc R U . . .
C79 C -0.1634(6) 0.1065(8) 0.9708(4) 0.051(3) Uani 1 1 d . . . . .
H79 H -0.178184 0.077083 0.994434 0.062 Uiso 1 1 calc R U . . .
C80 C -0.2137(7) 0.4399(9) 0.9489(5) 0.066(5) Uani 1 1 d . . . . .
H80 H -0.233754 0.464095 0.971070 0.080 Uiso 1 1 calc R U . . .
C100 C 0.5937(8) -0.0498(13) 0.3793(7) 0.112(7) Uani 1 1 d . . . . .
H10A H 0.592386 -0.112600 0.380053 0.167 Uiso 1 1 calc R U . . .
H10B H 0.625380 -0.031344 0.365386 0.167 Uiso 1 1 calc R U . . .
H10C H 0.594850 -0.027490 0.409851 0.167 Uiso 1 1 calc R U . . .
C101 C 0.5428(5) -0.0143(12) 0.3515(5) 0.066(4) Uani 1 1 d . . . . .
C102 C 0.5147(8) -0.1671(10) 0.3384(6) 0.095(6) Uani 1 1 d . . . . .
H10D H 0.485168 -0.196661 0.321886 0.143 Uiso 1 1 calc R U . . .
H10E H 0.548044 -0.185125 0.327028 0.143 Uiso 1 1 calc R U . . .
H10F H 0.515052 -0.181542 0.370129 0.143 Uiso 1 1 calc R U . . .
C103 C 0.4575(7) -0.0525(13) 0.3104(6) 0.098(6) Uani 1 1 d . . . . .
H10G H 0.456949 0.010234 0.308184 0.147 Uiso 1 1 calc R U . . .
H10H H 0.453228 -0.077407 0.280453 0.147 Uiso 1 1 calc R U . . .
H10I H 0.428474 -0.071600 0.327620 0.147 Uiso 1 1 calc R U . . .
N1 N -0.2012(4) 0.3574(6) 0.9534(3) 0.040(2) Uani 1 1 d . . . . .
N2 N -0.1769(4) 0.1880(6) 0.9639(3) 0.037(2) Uani 1 1 d . . . . .
N3 N -0.1032(5) 0.3575(6) 0.8153(4) 0.053(3) Uani 1 1 d . . . . .
N4 N -0.0784(4) 0.2161(7) 0.8247(3) 0.049(3) Uani 1 1 d . . . . .
H4 H -0.063839 0.166522 0.819333 0.059 Uiso 1 1 calc R U . . .
N5 N 0.5789(4) 0.2270(7) 0.3364(3) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.565847 0.176637 0.342657 0.054 Uiso 1 1 calc R U . . .
N6 N 0.5979(4) 0.3727(7) 0.3432(3) 0.049(3) Uani 1 1 d . . . . .
N7 N 0.6844(4) 0.1917(6) 0.2030(3) 0.043(3) Uani 1 1 d . . . . .
N8 N 0.7099(4) 0.3632(6) 0.2118(3) 0.036(2) Uani 1 1 d . . . . .
N100 N 0.5087(6) -0.0806(8) 0.3331(4) 0.071(4) Uani 1 1 d . . . . .
O1 O 0.1733(3) 0.2126(5) 0.6139(3) 0.044(2) Uani 1 1 d . . . . .
O2 O 0.1711(3) 0.2625(5) 0.5427(3) 0.0430(19) Uani 1 1 d . . . . .
O3 O 0.2405(3) 1.1009(4) 0.5451(2) 0.0316(17) Uani 1 1 d . . . . .
O4 O 0.2671(3) 1.1017(4) 0.6188(3) 0.039(2) Uani 1 1 d . . . . .
O5 O 0.2433(3) 0.3652(5) 0.6201(3) 0.042(2) Uani 1 1 d . . . . .
O6 O 0.2649(3) 0.3684(5) 0.5476(3) 0.040(2) Uani 1 1 d . . . . .
O7 O 0.3027(3) 0.2863(5) 0.7254(3) 0.040(2) Uani 1 1 d . . . . .
O8 O 0.3279(3) 0.1569(5) 0.7040(3) 0.0405(19) Uani 1 1 d . . . . .
O9 O 0.6817(4) 0.3332(5) 0.9618(3) 0.054(2) Uani 1 1 d . . . . .
O10 O 0.7000(4) 0.1904(6) 0.9494(3) 0.053(2) Uani 1 1 d . . . . .
O11 O 0.3376(3) 0.2690(5) 0.6269(3) 0.048(2) Uani 1 1 d . . . . .
O12 O 0.3344(3) 0.2176(5) 0.5565(3) 0.045(2) Uani 1 1 d . . . . .
O100 O 0.5351(5) 0.0626(6) 0.3457(4) 0.079(4) Uani 1 1 d . . . . .
Gd1 Gd 0.25629(3) 0.23242(4) 0.65657(2) 0.03303(19) Uani 1 1 d . . . . .
Gd2 Gd 0.25310(3) 1.23486(4) 0.51070(2) 0.03432(19) Uani 1 1 d . . . . .
O13 O -0.0466(10) 0.0456(16) 0.8087(8) 0.024(6) Uani 0.25 1 d . U 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'
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'
Gd Gd -8.8380 11.9157 '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
N7 C1 C3 124.6(12) . . ?
N8 C2 C6 124.2(11) . . ?
C7 C3 C1 117.5(13) . . ?
N7 C4 C8 120.7(10) . . ?
N7 C4 C5 118.0(10) . . ?
C8 C4 C5 121.3(11) . . ?
N8 C5 C9 121.1(10) . . ?
N8 C5 C4 117.0(10) . . ?
C9 C5 C4 121.9(11) . . ?
C10 C6 C2 118.9(11) . . ?
C3 C7 C8 121.9(13) . . ?
C7 C8 C4 117.9(11) . . ?
C7 C8 C11 125.4(12) . . ?
C4 C8 C11 116.8(11) . . ?
C10 C9 C5 118.8(11) . . ?
C10 C9 C12 124.2(11) . . ?
C5 C9 C12 116.9(10) . . ?
C6 C10 C9 120.1(11) . . ?
N5 C11 C8 133.1(13) . . ?
N5 C11 C12 104.1(11) . . ?
C8 C11 C12 122.6(12) . . ?
N6 C12 C11 112.1(11) . . ?
N6 C12 C9 127.6(11) . . ?
C11 C12 C9 120.3(11) . . ?
N6 C13 N5 113.6(11) . . ?
N6 C13 C14 123.9(14) . . ?
N5 C13 C14 122.4(13) . . ?
C15 C14 C16 118.8(12) . . ?
C15 C14 C13 125.7(13) . . ?
C16 C14 C13 115.5(13) . . ?
C14 C15 C17 121.5(13) . . ?
C18 C16 C14 118.6(13) . . ?
C15 C17 C19 122.6(12) . . ?
C16 C18 C19 122.9(14) . . ?
C17 C19 C18 115.5(12) . . ?
C17 C19 C20 125.6(12) . . ?
C18 C19 C20 118.7(12) . . ?
C22 C20 C21 119.8(13) . . ?
C22 C20 C19 121.1(13) . . ?
C21 C20 C19 119.0(12) . . ?
C20 C21 C23 119.6(12) . . ?
C20 C22 C24 117.6(15) . . ?
C25 C23 C21 121.9(12) . . ?
C25 C23 C26 120.0(11) . . ?
C21 C23 C26 118.0(11) . . ?
C25 C24 C22 125.1(14) . . ?
C23 C25 C24 115.8(13) . . ?
O12 C26 O11 123.7(11) . . ?
O12 C26 C23 119.3(11) . . ?
O11 C26 C23 117.0(11) . . ?
O6 C27 O5 124.5(10) . . ?
O6 C27 C28 118.6(11) . . ?
O5 C27 C28 116.8(10) . . ?
C29 C28 C30 119.9(11) . . ?
C29 C28 C27 117.4(12) . . ?
C30 C28 C27 122.6(10) . . ?
C28 C29 C31 118.7(11) . . ?
C32 C30 C28 121.6(11) . . ?
C33 C31 C29 120.5(11) . . ?
C30 C32 C33 121.1(12) . . ?
C31 C33 C32 117.8(11) . . ?
C31 C33 C34 120.5(12) . . ?
C32 C33 C34 121.5(12) . . ?
C35 C34 C36 118.7(10) . . ?
C35 C34 C33 121.2(11) . . ?
C36 C34 C33 120.0(11) . . ?
C34 C35 C37 121.7(11) . . ?
C38 C36 C34 119.1(11) . . ?
C39 C37 C35 117.7(11) . . ?
C36 C38 C39 121.6(12) . . ?
C38 C39 C37 120.7(11) . . ?
C38 C39 C40 121.3(11) . . ?
C37 C39 C40 117.9(10) . . ?
O4 C40 O3 125.0(10) . . ?
O4 C40 C39 117.7(10) . . ?
O3 C40 C39 117.1(10) . . ?
O8 C41 O7 120.1(12) . . ?
O8 C41 C42 118.9(11) . . ?
O7 C41 C42 121.1(10) . . ?
O8 C41 Gd1 61.7(6) . . ?
O7 C41 Gd1 58.8(6) . . ?
C42 C41 Gd1 173.6(9) . . ?
C44 C42 C43 118.6(12) . . ?
C44 C42 C41 120.1(12) . . ?
C43 C42 C41 121.4(11) . . ?
C45 C43 C42 122.2(12) . . ?
C42 C44 C46 118.9(13) . . ?
C43 C45 C47 118.5(12) . . ?
C47 C46 C44 122.4(13) . . ?
C46 C47 C45 119.4(13) . . ?
C46 C47 C48 123.0(13) . . ?
C45 C47 C48 117.4(12) . . ?
C49 C48 C50 118.5(13) . . ?
C49 C48 C47 121.5(12) . . ?
C50 C48 C47 119.8(13) . . ?
C51 C49 C48 120.2(13) . . ?
C52 C50 C48 121.6(13) . . ?
C49 C51 C53 119.2(13) . . ?
C53 C52 C50 117.8(12) . . ?
C52 C53 C51 122.0(12) . . ?
C52 C53 C54 118.7(12) . . ?
C51 C53 C54 119.3(12) . . ?
O9 C54 O10 122.2(13) . . ?
O9 C54 C53 118.5(12) . . ?
O10 C54 C53 119.3(13) . . ?
O9 C54 Gd2 61.7(7) . 4_676 ?
O10 C54 Gd2 62.0(7) . 4_676 ?
C53 C54 Gd2 168.2(10) . 4_676 ?
O1 C55 O2 124.6(12) . . ?
O1 C55 C56 118.7(11) . . ?
O2 C55 C56 116.7(10) . . ?
C57 C56 C58 119.2(12) . . ?
C57 C56 C55 122.0(12) . . ?
C58 C56 C55 118.8(11) . . ?
C59 C57 C56 120.8(14) . . ?
C61 C58 C56 120.0(11) . . ?
C57 C59 C60 119.9(15) . . ?
C59 C60 C61 120.5(15) . . ?
C58 C61 C60 119.4(12) . . ?
C58 C61 C62 117.7(12) . . ?
C60 C61 C62 122.8(14) . . ?
C63 C62 C64 121.5(13) . . ?
C63 C62 C61 124.0(13) . . ?
C64 C62 C61 114.5(13) . . ?
C62 C63 C65 120.8(14) . . ?
C66 C64 C62 115.2(14) . . ?
C63 C65 C67 121.1(13) . . ?
C67 C66 C64 119.8(14) . . ?
C66 C67 C65 121.5(12) . . ?
C66 C67 C68 113.4(13) . . ?
C65 C67 C68 125.1(13) . . ?
N3 C68 N4 114.5(12) . . ?
N3 C68 C67 128.3(14) . . ?
N4 C68 C67 117.1(13) . . ?
C70 C69 N4 105.9(11) . . ?
C70 C69 C72 123.3(12) . . ?
N4 C69 C72 130.7(12) . . ?
C69 C70 N3 111.5(12) . . ?
C69 C70 C73 121.3(13) . . ?
N3 C70 C73 127.2(13) . . ?
C75 C71 C72 116.4(12) . . ?
C69 C72 C76 117.1(12) . . ?
C69 C72 C71 124.0(12) . . ?
C76 C72 C71 118.9(11) . . ?
C77 C73 C70 116.1(12) . . ?
C77 C73 C74 119.8(13) . . ?
C70 C73 C74 124.0(13) . . ?
C78 C74 C73 121.0(14) . . ?
C71 C75 C79 119.4(13) . . ?
N2 C76 C77 119.0(11) . . ?
N2 C76 C72 121.7(11) . . ?
C77 C76 C72 119.3(11) . . ?
N1 C77 C76 116.6(11) . . ?
N1 C77 C73 120.5(11) . . ?
C76 C77 C73 122.7(12) . . ?
C74 C78 C80 113.6(15) . . ?
N2 C79 C75 124.2(13) . . ?
N1 C80 C78 126.8(13) . . ?
O100 C101 N100 124.6(14) . . ?
O100 C101 C100 122.1(17) . . ?
N100 C101 C100 113.2(16) . . ?
C80 N1 C77 118.4(11) . . ?
C80 N1 Gd2 119.4(8) . 4_576 ?
C77 N1 Gd2 121.0(7) . 4_576 ?
C79 N2 C76 119.3(11) . . ?
C79 N2 Gd2 121.8(8) . 4_576 ?
C76 N2 Gd2 118.6(8) . 4_576 ?
C68 N3 C70 104.6(11) . . ?
C69 N4 C68 103.6(11) . . ?
C11 N5 C13 107.6(11) . . ?
C13 N6 C12 102.5(11) . . ?
C1 N7 C4 117.1(10) . . ?
C1 N7 Gd1 123.4(8) . 4_665 ?
C4 N7 Gd1 119.5(7) . 4_665 ?
C2 N8 C5 116.7(10) . . ?
C2 N8 Gd1 121.5(8) . 4_665 ?
C5 N8 Gd1 121.6(7) . 4_665 ?
C102 N100 C101 127.7(16) . . ?
C102 N100 C103 115.5(15) . . ?
C101 N100 C103 116.3(13) . . ?
C55 O1 Gd1 136.7(8) . . ?
C55 O2 Gd2 138.3(8) . 1_545 ?
C40 O3 Gd2 138.6(7) . . ?
C40 O4 Gd1 141.7(8) . 1_565 ?
C27 O5 Gd1 140.6(7) . . ?
C27 O6 Gd2 140.9(8) . 1_545 ?
C41 O7 Gd1 94.3(7) . . ?
C41 O8 Gd1 91.6(7) . . ?
C54 O9 Gd2 90.4(7) . 4_676 ?
C54 O10 Gd2 90.1(8) . 4_676 ?
C26 O11 Gd1 134.9(8) . . ?
C26 O12 Gd2 133.2(8) . 1_545 ?
O5 Gd1 O4 123.5(3) . 1_545 ?
O5 Gd1 O11 73.0(3) . . ?
O4 Gd1 O11 83.6(3) 1_545 . ?
O5 Gd1 O1 77.3(3) . . ?
O4 Gd1 O1 76.2(3) 1_545 . ?
O11 Gd1 O1 125.5(3) . . ?
O5 Gd1 O7 97.6(3) . . ?
O4 Gd1 O7 129.6(3) 1_545 . ?
O11 Gd1 O7 82.1(3) . . ?
O1 Gd1 O7 147.1(3) . . ?
O5 Gd1 O8 138.2(3) . . ?
O4 Gd1 O8 76.2(3) 1_545 . ?
O11 Gd1 O8 73.6(3) . . ?
O1 Gd1 O8 143.9(3) . . ?
O7 Gd1 O8 53.4(2) . . ?
O5 Gd1 N8 138.8(3) . 4_566 ?
O4 Gd1 N8 83.6(3) 1_545 4_566 ?
O11 Gd1 N8 146.3(3) . 4_566 ?
O1 Gd1 N8 81.0(3) . 4_566 ?
O7 Gd1 N8 82.4(3) . 4_566 ?
O8 Gd1 N8 73.1(3) . 4_566 ?
O5 Gd1 N7 77.2(3) . 4_566 ?
O4 Gd1 N7 138.4(3) 1_545 4_566 ?
O11 Gd1 N7 137.8(3) . 4_566 ?
O1 Gd1 N7 74.3(3) . 4_566 ?
O7 Gd1 N7 72.9(3) . 4_566 ?
O8 Gd1 N7 113.8(3) . 4_566 ?
N8 Gd1 N7 63.4(3) 4_566 4_566 ?
O5 Gd1 C41 118.2(3) . . ?
O4 Gd1 C41 102.8(3) 1_545 . ?
O11 Gd1 C41 74.4(3) . . ?
O1 Gd1 C41 159.2(3) . . ?
O7 Gd1 C41 26.8(3) . . ?
O8 Gd1 C41 26.7(3) . . ?
N8 Gd1 C41 78.3(3) 4_566 . ?
N7 Gd1 C41 94.8(3) 4_566 . ?
O3 Gd2 O6 126.0(3) . 1_565 ?
O3 Gd2 O2 80.3(3) . 1_565 ?
O6 Gd2 O2 74.7(3) 1_565 1_565 ?
O3 Gd2 O12 77.9(3) . 1_565 ?
O6 Gd2 O12 76.0(3) 1_565 1_565 ?
O2 Gd2 O12 121.5(3) 1_565 1_565 ?
O3 Gd2 O9 76.4(3) . 4_575 ?
O6 Gd2 O9 135.6(3) 1_565 4_575 ?
O2 Gd2 O9 72.5(3) 1_565 4_575 ?
O12 Gd2 O9 147.7(3) 1_565 4_575 ?
O3 Gd2 O10 130.9(3) . 4_575 ?
O6 Gd2 O10 88.7(3) 1_565 4_575 ?
O2 Gd2 O10 77.2(3) 1_565 4_575 ?
O12 Gd2 O10 150.2(3) 1_565 4_575 ?
O9 Gd2 O10 55.5(3) 4_575 4_575 ?
O3 Gd2 N1 83.3(3) . 4_675 ?
O6 Gd2 N1 139.0(3) 1_565 4_675 ?
O2 Gd2 N1 144.6(3) 1_565 4_675 ?
O12 Gd2 N1 84.8(3) 1_565 4_675 ?
O9 Gd2 N1 73.2(3) 4_575 4_675 ?
O10 Gd2 N1 90.6(3) 4_575 4_675 ?
O3 Gd2 N2 139.0(3) . 4_675 ?
O6 Gd2 N2 77.6(3) 1_565 4_675 ?
O2 Gd2 N2 140.6(3) 1_565 4_675 ?
O12 Gd2 N2 76.9(3) 1_565 4_675 ?
O9 Gd2 N2 111.6(3) 4_575 4_675 ?
O10 Gd2 N2 74.8(3) 4_575 4_675 ?
N1 Gd2 N2 62.7(3) 4_675 4_675 ?
O3 Gd2 C54 103.1(4) . 4_575 ?
O6 Gd2 C54 111.1(4) 1_565 4_575 ?
O2 Gd2 C54 69.3(4) 1_565 4_575 ?
O12 Gd2 C54 168.9(4) 1_565 4_575 ?
O9 Gd2 C54 28.0(3) 4_575 4_575 ?
O10 Gd2 C54 27.9(3) 4_575 4_575 ?
N1 Gd2 C54 84.4(4) 4_675 4_575 ?
N2 Gd2 C54 96.0(4) 4_675 4_575 ?
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
C1 N7 1.348(14) . ?
C1 C3 1.376(17) . ?
C2 N8 1.324(14) . ?
C2 C6 1.389(15) . ?
C3 C7 1.327(18) . ?
C4 N7 1.354(14) . ?
C4 C8 1.417(15) . ?
C4 C5 1.439(16) . ?
C5 N8 1.385(14) . ?
C5 C9 1.414(15) . ?
C6 C10 1.351(16) . ?
C7 C8 1.384(17) . ?
C8 C11 1.417(16) . ?
C9 C10 1.370(16) . ?
C9 C12 1.440(15) . ?
C11 N5 1.362(15) . ?
C11 C12 1.430(17) . ?
C12 N6 1.381(14) . ?
C13 N6 1.348(17) . ?
C13 N5 1.378(17) . ?
C13 C14 1.471(17) . ?
C14 C15 1.343(17) . ?
C14 C16 1.432(19) . ?
C15 C17 1.358(17) . ?
C16 C18 1.363(17) . ?
C17 C19 1.395(17) . ?
C18 C19 1.401(17) . ?
C19 C20 1.477(17) . ?
C20 C22 1.372(18) . ?
C20 C21 1.394(17) . ?
C21 C23 1.419(16) . ?
C22 C24 1.402(19) . ?
C23 C25 1.366(17) . ?
C23 C26 1.507(15) . ?
C24 C25 1.376(19) . ?
C26 O12 1.236(13) . ?
C26 O11 1.275(13) . ?
C27 O6 1.237(13) . ?
C27 O5 1.300(13) . ?
C27 C28 1.487(16) . ?
C28 C29 1.382(15) . ?
C28 C30 1.436(16) . ?
C29 C31 1.449(16) . ?
C30 C32 1.324(16) . ?
C31 C33 1.405(16) . ?
C32 C33 1.450(17) . ?
C33 C34 1.458(16) . ?
C34 C35 1.352(15) . ?
C34 C36 1.425(16) . ?
C35 C37 1.418(16) . ?
C36 C38 1.354(15) . ?
C37 C39 1.376(15) . ?
C38 C39 1.369(15) . ?
C39 C40 1.515(15) . ?
C40 O4 1.235(12) . ?
C40 O3 1.266(12) . ?
C41 O8 1.255(13) . ?
C41 O7 1.263(13) . ?
C41 C42 1.484(17) . ?
C41 Gd1 2.792(13) . ?
C42 C44 1.372(17) . ?
C42 C43 1.392(17) . ?
C43 C45 1.385(17) . ?
C44 C46 1.427(19) . ?
C45 C47 1.415(17) . ?
C46 C47 1.327(18) . ?
C47 C48 1.488(19) . ?
C48 C49 1.396(18) . ?
C48 C50 1.412(19) . ?
C49 C51 1.384(18) . ?
C50 C52 1.400(18) . ?
C51 C53 1.414(17) . ?
C52 C53 1.372(17) . ?
C53 C54 1.508(19) . ?
C54 O9 1.294(16) . ?
C54 O10 1.292(16) . ?
C54 Gd2 2.759(14) 4_676 ?
C55 O1 1.249(13) . ?
C55 O2 1.271(13) . ?
C55 C56 1.486(16) . ?
C56 C57 1.364(17) . ?
C56 C58 1.391(16) . ?
C57 C59 1.36(2) . ?
C58 C61 1.366(18) . ?
C59 C60 1.36(2) . ?
C60 C61 1.376(19) . ?
C61 C62 1.527(17) . ?
C62 C63 1.361(19) . ?
C62 C64 1.49(2) . ?
C63 C65 1.388(17) . ?
C64 C66 1.474(19) . ?
C65 C67 1.392(18) . ?
C66 C67 1.391(19) . ?
C67 C68 1.489(17) . ?
C68 N3 1.282(17) . ?
C68 N4 1.400(17) . ?
C69 C70 1.371(19) . ?
C69 N4 1.396(15) . ?
C69 C72 1.400(16) . ?
C70 N3 1.373(16) . ?
C70 C73 1.429(18) . ?
C71 C75 1.393(18) . ?
C71 C72 1.455(18) . ?
C72 C76 1.446(16) . ?
C73 C77 1.423(16) . ?
C73 C74 1.425(19) . ?
C74 C78 1.372(19) . ?
C75 C79 1.443(17) . ?
C76 N2 1.350(14) . ?
C76 C77 1.405(16) . ?
C77 N1 1.359(14) . ?
C78 C80 1.486(19) . ?
C79 N2 1.301(15) . ?
C80 N1 1.303(16) . ?
C100 C101 1.55(2) . ?
C101 O100 1.200(18) . ?
C101 N100 1.400(19) . ?
C102 N100 1.337(18) . ?
C103 N100 1.455(19) . ?
N1 Gd2 2.536(9) 4_576 ?
N2 Gd2 2.591(9) 4_576 ?
N7 Gd1 2.608(10) 4_665 ?
N8 Gd1 2.534(9) 4_665 ?
O1 Gd1 2.348(8) . ?
O2 Gd2 2.352(8) 1_545 ?
O3 Gd2 2.317(6) . ?
O4 Gd1 2.313(7) 1_565 ?
O5 Gd1 2.306(7) . ?
O6 Gd2 2.320(7) 1_545 ?
O7 Gd1 2.396(7) . ?
O8 Gd1 2.460(8) . ?
O9 Gd2 2.428(8) 4_676 ?
O10 Gd2 2.436(8) 4_676 ?
O11 Gd1 2.334(8) . ?
O12 Gd2 2.353(8) 1_545 ?
