#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:28:12 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/70/4347023.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_4347023
loop_
_publ_author_name
'Rodríguez-Rodríguez, Aurora'
'Regueiro-Figueroa, Martín'
'Esteban-Gómez, David'
'Tripier, Raphaël'
'Tircsó, Gyula'
'Kálmán, Ferenc Krisztián'
'Bényei, Attila Csaba'
'Tóth, Imre'
'de Blas, Andrés'
'Rodríguez-Blas, Teresa'
'Platas-Iglesias, Carlos'
_publ_section_title
;
 Complexation of Ln(3+) Ions with Cyclam Dipicolinates: A Small Bridge
 that Makes Huge Differences in Structure, Equilibrium, and Kinetic
 Properties.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2227
_journal_page_last               2239
_journal_paper_doi               10.1021/acs.inorgchem.5b02627
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C26 H34 Gd N6 O4), 2(F6 P), 5(H2 O)'
_chemical_formula_sum            'C52 H78 F12 Gd2 N12 O13 P2'
_chemical_formula_weight         1683.7
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2014-02-12T13:01:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9271(8)
_cell_length_b                   21.5806(12)
_cell_length_c                   41.373(2)
_cell_measurement_reflns_used    2453
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.09
_cell_measurement_theta_min      2.4
_cell_measurement_wavelength     0.71073
_cell_volume                     12434.9(12)
_computing_cell_refinement
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite.'
_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_data_reduction
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'BRUKER-NONIUS X8 APEX KAPPA CCD'
_diffrn_measurement_method       'omega and phi rotation with narrow frames'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2041
_diffrn_reflns_Laue_measured_fraction_full 0.866
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            116346
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.411
_diffrn_reflns_theta_min         8.631
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6752
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     900
_refine_ls_number_reflns         9752
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0254P)²+26.7705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                6520
_reflns_number_total             9752
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02627_si_002.cif
_cod_data_source_block           compound_4
_cod_original_cell_volume        12435.0(12)
_cod_database_code               4347023
_shelx_estimated_absorpt_t_min   0.6
_shelx_estimated_absorpt_t_max   0.915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.79951(2) 0.03677(2) 0.12309(2) 0.01573(11) Uani 1 d . .
C1 C 1.0232(5) -0.0030(3) 0.11577(18) 0.0209(17) Uani 1 d . .
C2 C 1.0203(5) 0.0079(3) 0.15183(18) 0.0180(16) Uani 1 d . .
C3 C 1.0970(6) 0.0002(4) 0.17195(19) 0.0269(18) Uani 1 d . .
H3 H 1.1565 -0.0144 0.1637 0.032 Uiso 1 calc . .
C4 C 1.0872(5) 0.0140(3) 0.20433(19) 0.0242(18) Uani 1 d . .
H4 H 1.1396 0.0092 0.2188 0.029 Uiso 1 calc . .
C5 C 0.9985(6) 0.0352(4) 0.21525(18) 0.0250(18) Uani 1 d . .
H5 H 0.9902 0.0464 0.2373 0.03 Uiso 1 calc . .
C6 C 0.9220(5) 0.0400(3) 0.19378(17) 0.0190(16) Uani 1 d . .
C7 C 0.8255(5) 0.0631(4) 0.20367(17) 0.0226(17) Uani 1 d . .
H7A H 0.8222 0.1085 0.2005 0.027 Uiso 1 calc . .
H7B H 0.8149 0.0542 0.2269 0.027 Uiso 1 calc . .
C8 C 0.7412(5) -0.0337(3) 0.19450(18) 0.0240(17) Uani 1 d . .
H8A H 0.6733 -0.0429 0.1996 0.029 Uiso 1 calc . .
H8B H 0.7786 -0.0386 0.2147 0.029 Uiso 1 calc . .
C9 C 0.7766(5) -0.0808(4) 0.17022(18) 0.0237(17) Uani 1 d . .
H9A H 0.8474 -0.0783 0.169 0.028 Uiso 1 calc . .
H9B H 0.7596 -0.1228 0.178 0.028 Uiso 1 calc . .
C10 C 0.7822(5) -0.1178(3) 0.11524(18) 0.0227(17) Uani 1 d . .
H10A H 0.7694 -0.1599 0.1237 0.027 Uiso 1 calc . .
H10B H 0.8525 -0.1111 0.1158 0.027 Uiso 1 calc . .
C11 C 0.7488(5) -0.1149(3) 0.08020(19) 0.0253(18) Uani 1 d . .
H11A H 0.761 -0.1559 0.0704 0.03 Uiso 1 calc . .
H11B H 0.6784 -0.1087 0.0803 0.03 Uiso 1 calc . .
C12 C 0.7917(6) -0.0665(3) 0.05816(18) 0.0232(17) Uani 1 d . .
H12A H 0.774 -0.0772 0.0357 0.028 Uiso 1 calc . .
H12B H 0.8625 -0.0696 0.0598 0.028 Uiso 1 calc . .
C13 C 0.6603(5) 0.0111(4) 0.05546(18) 0.0222(17) Uani 1 d . .
H13A H 0.6277 -0.0295 0.0532 0.027 Uiso 1 calc . .
H13B H 0.6566 0.0324 0.0343 0.027 Uiso 1 calc . .
C14 C 0.6072(5) 0.0499(4) 0.08093(18) 0.0244(18) Uani 1 d . .
H14A H 0.6309 0.0931 0.0798 0.029 Uiso 1 calc . .
H14B H 0.5379 0.0505 0.0755 0.029 Uiso 1 calc . .
C15 C 0.5713(5) 0.0716(3) 0.13720(18) 0.0228(17) Uani 1 d . .
H15A H 0.5042 0.0777 0.13 0.027 Uiso 1 calc . .
H15B H 0.6045 0.112 0.1354 0.027 Uiso 1 calc . .
C16 C 0.5701(5) 0.0526(4) 0.17220(18) 0.0239(18) Uani 1 d . .
H16A H 0.5596 0.0073 0.1732 0.029 Uiso 1 calc . .
H16B H 0.5143 0.0727 0.1827 0.029 Uiso 1 calc . .
C17 C 0.6587(5) 0.0678(4) 0.19176(19) 0.0236(17) Uani 1 d . .
H17A H 0.6727 0.1124 0.189 0.028 Uiso 1 calc . .
H17B H 0.6436 0.0609 0.2149 0.028 Uiso 1 calc . .
C18 C 0.8255(5) 0.0369(3) 0.04134(17) 0.0228(17) Uani 1 d . .
H18A H 0.8017 0.0314 0.019 0.027 Uiso 1 calc . .
H18B H 0.8921 0.0211 0.0423 0.027 Uiso 1 calc . .
C19 C 0.8251(5) 0.1044(4) 0.04965(17) 0.0208(17) Uani 1 d . .
C20 C 0.8383(5) 0.1502(4) 0.02677(19) 0.0279(19) Uani 1 d . .
H20 H 0.8408 0.1399 0.0044 0.034 Uiso 1 calc . .
C21 C 0.8476(6) 0.2097(4) 0.0365(2) 0.031(2) Uani 1 d . .
H21 H 0.8574 0.2414 0.0209 0.038 Uiso 1 calc . .
C22 C 0.8431(5) 0.2246(4) 0.0687(2) 0.0262(18) Uani 1 d . .
H22 H 0.8503 0.2663 0.0757 0.031 Uiso 1 calc . .
C23 C 0.8277(5) 0.1776(3) 0.09059(18) 0.0172(16) Uani 1 d . .
C24 C 0.8197(4) 0.1863(3) 0.12662(18) 0.0198(16) Uani 1 d . .
C25 C 0.6302(5) -0.0804(3) 0.13803(19) 0.0208(17) Uani 1 d . .
H25A H 0.6084 -0.075 0.1606 0.025 Uiso 1 calc . .
H25B H 0.615 -0.1234 0.1315 0.025 Uiso 1 calc . .
C26 C 0.5745(5) -0.0364(3) 0.11675(18) 0.0219(16) Uani 1 d . .
H26A H 0.5707 -0.054 0.0947 0.026 Uiso 1 calc . .
H26B H 0.5082 -0.0328 0.1252 0.026 Uiso 1 calc . .
N1 N 0.9343(4) 0.0266(3) 0.16252(14) 0.0204(14) Uani 1 d . .
N2 N 0.7483(4) 0.0320(3) 0.18382(14) 0.0193(13) Uani 1 d . .
N3 N 0.7357(4) -0.0719(3) 0.13693(14) 0.0192(13) Uani 1 d . .
N4 N 0.7639(4) 0.0004(3) 0.06396(14) 0.0192(14) Uani 1 d . .
N5 N 0.6184(4) 0.0271(3) 0.11491(14) 0.0205(14) Uani 1 d . .
N6 N 0.8184(4) 0.1182(3) 0.08108(13) 0.0165(13) Uani 1 d . .
O1 O 0.9426(3) 0.0023(2) 0.10134(12) 0.0229(12) Uani 1 d . .
O2 O 1.0993(4) -0.0156(3) 0.10267(13) 0.0393(15) Uani 1 d . .
O3 O 0.7959(3) 0.1375(2) 0.14248(11) 0.0197(11) Uani 1 d . .
O4 O 0.8385(3) 0.2371(2) 0.13857(12) 0.0230(12) Uani 1 d . .
Gd2 Gd 0.31219(2) 0.19566(2) 0.13030(2) 0.01630(11) Uani 1 d . .
C27 C 0.3200(5) 0.0456(3) 0.13817(17) 0.0175(15) Uani 1 d . .
C28 C 0.3211(5) 0.0502(3) 0.10232(16) 0.0182(16) Uani 1 d . .
C29 C 0.3244(5) 0.0001(3) 0.08221(17) 0.0176(16) Uani 1 d . .
H29 H 0.3291 -0.0406 0.0908 0.021 Uiso 1 calc . .
C30 C 0.3208(5) 0.0093(3) 0.04924(18) 0.0211(16) Uani 1 d . .
H30 H 0.3201 -0.025 0.0349 0.025 Uiso 1 calc . .
C31 C 0.3182(5) 0.0695(3) 0.03732(17) 0.0212(16) Uani 1 d . .
H31 H 0.3164 0.077 0.0147 0.025 Uiso 1 calc . .
C32 C 0.3182(5) 0.1182(3) 0.05897(17) 0.0198(16) Uani 1 d . .
C33 C 0.3239(6) 0.1846(3) 0.04889(17) 0.0219(17) Uani 1 d . .
H33A H 0.2982 0.189 0.0267 0.026 Uiso 1 calc . .
H33B H 0.392 0.1978 0.0486 0.026 Uiso 1 calc . .
C34 C 0.1631(5) 0.2150(4) 0.0653(2) 0.0269(18) Uani 1 d . .
H34A H 0.1556 0.1913 0.045 0.032 Uiso 1 calc . .
H34B H 0.1311 0.2556 0.0623 0.032 Uiso 1 calc . .
C35 C 0.1134(5) 0.1801(4) 0.09252(19) 0.0242(18) Uani 1 d . .
H35A H 0.0435 0.1792 0.0881 0.029 Uiso 1 calc . .
H35B H 0.1366 0.1368 0.0926 0.029 Uiso 1 calc . .
C36 C 0.0841(5) 0.1668(4) 0.14934(19) 0.0242(18) Uani 1 d . .
H36A H 0.1135 0.1252 0.1476 0.029 Uiso 1 calc . .
H36B H 0.0152 0.1625 0.1438 0.029 Uiso 1 calc . .
C37 C 0.0914(5) 0.1882(4) 0.18437(19) 0.0267(18) Uani 1 d . .
H37A H 0.0827 0.2338 0.1848 0.032 Uiso 1 calc . .
H37B H 0.0374 0.1697 0.1966 0.032 Uiso 1 calc . .
C38 C 0.1835(5) 0.1731(3) 0.20206(19) 0.0243(17) Uani 1 d . .
H38A H 0.173 0.1807 0.2254 0.029 Uiso 1 calc . .
H38B H 0.1963 0.1282 0.1994 0.029 Uiso 1 calc . .
C39 C 0.2654(6) 0.2751(3) 0.20097(19) 0.0271(18) Uani 1 d . .
H39A H 0.3048 0.2824 0.2205 0.033 Uiso 1 calc . .
H39B H 0.198 0.285 0.2064 0.033 Uiso 1 calc . .
C40 C 0.2993(6) 0.3193(3) 0.17412(18) 0.0268(18) Uani 1 d . .
H40A H 0.2834 0.3624 0.1804 0.032 Uiso 1 calc . .
H40B H 0.37 0.3164 0.1722 0.032 Uiso 1 calc . .
C41 C 0.3004(6) 0.3477(3) 0.11773(18) 0.0269(17) Uani 1 d . .
H41A H 0.3702 0.3391 0.1172 0.032 Uiso 1 calc . .
H41B H 0.2921 0.391 0.1251 0.032 Uiso 1 calc . .
C42 C 0.2618(6) 0.3428(4) 0.08342(18) 0.0273(18) Uani 1 d . .
H42A H 0.191 0.3391 0.0848 0.033 Uiso 1 calc . .
H42B H 0.2758 0.3824 0.0723 0.033 Uiso 1 calc . .
C43 C 0.2978(6) 0.2907(3) 0.06197(18) 0.0252(17) Uani 1 d . .
H43A H 0.2751 0.2986 0.0397 0.03 Uiso 1 calc . .
H43B H 0.3688 0.2924 0.0616 0.03 Uiso 1 calc . .
C44 C 0.3532(5) 0.1794(4) 0.21031(18) 0.0244(18) Uani 1 d . .
H44A H 0.3465 0.1896 0.2335 0.029 Uiso 1 calc . .
H44B H 0.3501 0.1337 0.2081 0.029 Uiso 1 calc . .
C45 C 0.4480(5) 0.2018(3) 0.19843(18) 0.0213(16) Uani 1 d . .
C46 C 0.5262(6) 0.2117(4) 0.2179(2) 0.0280(19) Uani 1 d . .
H46 H 0.5215 0.2048 0.2405 0.034 Uiso 1 calc . .
C47 C 0.6109(5) 0.2315(4) 0.20469(19) 0.0251(18) Uani 1 d . .
H47 H 0.665 0.2396 0.218 0.03 Uiso 1 calc . .
C48 C 0.6164(5) 0.2396(3) 0.17179(19) 0.0232(17) Uani 1 d . .
H48 H 0.6749 0.2527 0.1622 0.028 Uiso 1 calc . .
C49 C 0.5364(5) 0.2287(3) 0.15256(18) 0.0200(17) Uani 1 d . .
C50 C 0.5336(5) 0.2351(3) 0.11689(19) 0.0221(17) Uani 1 d . .
C51 C 0.0882(5) 0.2716(4) 0.1254(2) 0.0297(18) Uani 1 d . .
H51A H 0.0231 0.2702 0.135 0.036 Uiso 1 calc . .
H51B H 0.082 0.2865 0.1029 0.036 Uiso 1 calc . .
C52 C 0.1498(5) 0.3170(4) 0.1445(2) 0.032(2) Uani 1 d . .
H52A H 0.1362 0.3595 0.1367 0.039 Uiso 1 calc . .
H52B H 0.1306 0.3151 0.1675 0.039 Uiso 1 calc . .
N7 N 0.3181(4) 0.1088(3) 0.09084(13) 0.0180(13) Uani 1 d . .
N8 N 0.2682(4) 0.2257(3) 0.07133(14) 0.0200(14) Uani 1 d . .
N9 N 0.1295(4) 0.2075(3) 0.12515(16) 0.0272(15) Uani 1 d . .
N10 N 0.2720(4) 0.2080(3) 0.19189(14) 0.0203(14) Uani 1 d . .
N11 N 0.2554(4) 0.3058(3) 0.14224(14) 0.0200(13) Uani 1 d . .
N12 N 0.4535(4) 0.2100(3) 0.16619(15) 0.0198(14) Uani 1 d . .
O5 O 0.3081(3) 0.0976(2) 0.15322(11) 0.0210(11) Uani 1 d . .
O6 O 0.3316(3) -0.0048(2) 0.15152(11) 0.0196(11) Uani 1 d . .
O7 O 0.4504(3) 0.2261(2) 0.10425(12) 0.0234(12) Uani 1 d . .
O8 O 0.6063(4) 0.2507(3) 0.10236(14) 0.0338(14) Uani 1 d . .
P1 P 0.02257(14) 0.36419(9) 0.01854(5) 0.0226(4) Uani 1 d . .
F1 F 0.0275(3) 0.3628(2) 0.05720(11) 0.0376(12) Uani 1 d . .
F2 F 0.1367(3) 0.3719(2) 0.01711(12) 0.0366(11) Uani 1 d . .
F3 F 0.0350(3) 0.29045(19) 0.01759(11) 0.0333(11) Uani 1 d . .
F6 F 0.0187(3) 0.3647(2) -0.01990(11) 0.0367(11) Uani 1 d . .
F4 F -0.0915(3) 0.35588(19) 0.02029(10) 0.0260(10) Uani 1 d . .
F5 F 0.0103(3) 0.4371(2) 0.01945(13) 0.0404(12) Uani 1 d . .
P2 P -0.00007(15) 0.37461(10) 0.23418(5) 0.0258(5) Uani 1 d . .
F7 F 0.0433(4) 0.3068(2) 0.23166(13) 0.0475(13) Uani 1 d . .
F8 F 0.0345(6) 0.3918(4) 0.19866(15) 0.058(3) Uani 0.810(9) d A 1
F9 F -0.1009(5) 0.3517(3) 0.2185(2) 0.053(2) Uani 0.810(9) d A 1
F10 F -0.0406(7) 0.3594(4) 0.26881(19) 0.050(2) Uani 0.810(9) d A 1
F11 F 0.0937(5) 0.3999(3) 0.2495(2) 0.053(2) Uani 0.810(9) d A 1
F12 F -0.0428(3) 0.4428(2) 0.23552(12) 0.0431(13) Uani 1 d . .
F8B F 0.1142(19) 0.3893(11) 0.2209(9) 0.044(7) Uani 0.190(9) d A 2
F9B F 0.036(2) 0.3847(12) 0.2687(8) 0.044(7) Uani 0.190(9) d A 2
F11B F -0.018(2) 0.3533(15) 0.1983(8) 0.053(2) Uani 0.190(9) d A 2
F10B F -0.086(3) 0.3507(16) 0.2467(13) 0.062(12) Uani 0.190(9) d A 2
O1W O 0.3274(4) 0.0153(3) 0.21914(13) 0.0344(14) Uani 1 d . .
H11W H 0.362(6) -0.011(3) 0.2282(16) 0.052 Uiso 1 d . .
H12W H 0.340(6) 0.013(4) 0.1993(6) 0.052 Uiso 1 d . .
O2W O 0.8518(4) 0.2238(3) 0.20744(12) 0.0346(14) Uani 1 d . .
H22W H 0.8402 0.2315 0.1879 0.052 Uiso 1 d . .
H21W H 0.879(6) 0.2563(19) 0.2143(10) 0.052 Uiso 1 d . .
O3W O 1.0938(5) -0.0221(4) 0.03445(15) 0.053(3) Uani 0.809(10) d B 1
H31W H 1.0523 -0.0433 0.024 0.079 Uiso 0.809(10) d B 1
H32W H 1.069(5) -0.006(6) 0.051(2) 0.079 Uiso 0.809(10) d B 1
O4W O 0.5865(6) 0.2911(4) 0.03625(17) 0.068(2) Uani 1 d . .
H42W H 0.578(11) 0.259(3) 0.025(2) 0.103 Uiso 1 d . .
H41W H 0.595(11) 0.276(5) 0.0551(11) 0.103 Uiso 1 d . .
O5W O 1.0397(6) 0.0928(3) -0.00042(19) 0.052(2) Uani 0.809(10) d B 1
H52W H 1.080(7) 0.120(2) 0.005(3) 0.078 Uiso 0.809(10) d B 1
H51W H 1.0553 0.0599 0.0095 0.078 Uiso 0.809(10) d B 1
O3WB O 1.069(2) 0.0791(14) 0.0413(5) 0.059(12) Uani 0.191(10) d B 2
H34W H 1.0493 0.0923 0.0234 0.089 Uiso 0.191(10) d B 2
H33W H 1.026(19) 0.09(2) 0.055(3) 0.089 Uiso 0.191(10) d B 2
O5WB O 1.006(2) 0.1233(6) -0.0206(4) 0.052(2) Uani 0.191(10) d B 2
H53W H 1.0272 0.16 -0.0196 0.078 Uiso 0.191(10) d B 2
H54W H 1.0227 0.1108 -0.0025 0.078 Uiso 0.191(10) d B 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Gd1 O3 117.12(17) y
O1 Gd1 N6 82.21(17) y
O3 Gd1 N6 65.23(17) y
O1 Gd1 N1 65.02(18) y
O3 Gd1 N1 82.65(18) y
N6 Gd1 N1 116.06(18) y
O1 Gd1 N5 140.74(18) y
O3 Gd1 N5 95.80(17) y
N6 Gd1 N5 93.97(18) y
N1 Gd1 N5 145.32(18) y
O1 Gd1 N3 95.21(17) y
O3 Gd1 N3 140.41(16) y
N6 Gd1 N3 146.80(18) y
N1 Gd1 N3 91.97(19) y
N5 Gd1 N3 67.30(18) y
O1 Gd1 N2 126.67(17) y
O3 Gd1 N2 72.44(17) y
N6 Gd1 N2 136.78(18) y
N1 Gd1 N2 64.76(18) y
N5 Gd1 N2 81.65(18) y
N3 Gd1 N2 69.88(18) y
O1 Gd1 N4 72.68(17) y
O3 Gd1 N4 126.92(17) y
N6 Gd1 N4 65.05(18) y
N1 Gd1 N4 136.64(18) y
N5 Gd1 N4 70.41(18) y
N3 Gd1 N4 82.50(18) y
N2 Gd1 N4 146.66(18) y
O2 C1 O1 125.1(7) ?
O2 C1 C2 119.7(6) ?
O1 C1 C2 115.1(6) ?
N1 C2 C3 122.4(7) ?
N1 C2 C1 113.4(6) ?
C3 C2 C1 124.2(7) ?
C2 C3 C4 119.3(7) ?
C2 C3 H3 120.4 ?
C4 C3 H3 120.4 ?
C3 C4 C5 118.3(7) ?
C3 C4 H4 120.9 ?
C5 C4 H4 120.9 ?
C6 C5 C4 119.8(7) ?
C6 C5 H5 120.1 ?
C4 C5 H5 120.1 ?
N1 C6 C5 120.2(7) ?
N1 C6 C7 117.0(6) ?
C5 C6 C7 122.7(6) ?
C6 C7 N2 110.2(6) ?
C6 C7 H7A 109.6 ?
N2 C7 H7A 109.6 ?
C6 C7 H7B 109.6 ?
N2 C7 H7B 109.6 ?
H7A C7 H7B 108.1 ?
N2 C8 C9 114.9(6) ?
N2 C8 H8A 108.5 ?
C9 C8 H8A 108.5 ?
N2 C8 H8B 108.5 ?
C9 C8 H8B 108.5 ?
H8A C8 H8B 107.5 ?
N3 C9 C8 113.6(6) ?
N3 C9 H9A 108.8 ?
C8 C9 H9A 108.8 ?
N3 C9 H9B 108.8 ?
C8 C9 H9B 108.8 ?
H9A C9 H9B 107.7 ?
N3 C10 C11 114.5(6) ?
N3 C10 H10A 108.6 ?
C11 C10 H10A 108.6 ?
N3 C10 H10B 108.6 ?
C11 C10 H10B 108.6 ?
H10A C10 H10B 107.6 ?
C12 C11 C10 118.8(6) ?
C12 C11 H11A 107.6 ?
C10 C11 H11A 107.6 ?
C12 C11 H11B 107.6 ?
C10 C11 H11B 107.6 ?
H11A C11 H11B 107 ?
C11 C12 N4 117.6(6) ?
C11 C12 H12A 107.9 ?
N4 C12 H12A 107.9 ?
C11 C12 H12B 107.9 ?
N4 C12 H12B 107.9 ?
H12A C12 H12B 107.2 ?
N4 C13 C14 112.7(6) ?
N4 C13 H13A 109.1 ?
C14 C13 H13A 109.1 ?
N4 C13 H13B 109.1 ?
C14 C13 H13B 109.1 ?
H13A C13 H13B 107.8 ?
N5 C14 C13 114.5(6) ?
N5 C14 H14A 108.6 ?
C13 C14 H14A 108.6 ?
N5 C14 H14B 108.6 ?
C13 C14 H14B 108.6 ?
H14A C14 H14B 107.6 ?
N5 C15 C16 115.3(6) ?
N5 C15 H15A 108.4 ?
C16 C15 H15A 108.4 ?
N5 C15 H15B 108.4 ?
C16 C15 H15B 108.4 ?
H15A C15 H15B 107.5 ?
C15 C16 C17 116.6(6) ?
C15 C16 H16A 108.1 ?
C17 C16 H16A 108.1 ?
C15 C16 H16B 108.1 ?
C17 C16 H16B 108.1 ?
H16A C16 H16B 107.3 ?
N2 C17 C16 116.7(6) ?
N2 C17 H17A 108.1 ?
C16 C17 H17A 108.1 ?
N2 C17 H17B 108.1 ?
C16 C17 H17B 108.1 ?
H17A C17 H17B 107.3 ?
N4 C18 C19 111.6(6) ?
N4 C18 H18A 109.3 ?
C19 C18 H18A 109.3 ?
N4 C18 H18B 109.3 ?
C19 C18 H18B 109.3 ?
H18A C18 H18B 108 ?
N6 C19 C20 121.1(7) ?
N6 C19 C18 116.2(6) ?
C20 C19 C18 122.6(7) ?
C21 C20 C19 119.2(7) ?
C21 C20 H20 120.4 ?
C19 C20 H20 120.4 ?
C20 C21 C22 120.5(7) ?
C20 C21 H21 119.7 ?
C22 C21 H21 119.7 ?
C21 C22 C23 118.2(7) ?
C21 C22 H22 120.9 ?
C23 C22 H22 120.9 ?
N6 C23 C22 121.6(7) ?
N6 C23 C24 113.6(6) ?
C22 C23 C24 124.7(6) ?
O4 C24 O3 125.4(7) ?
O4 C24 C23 119.5(6) ?
O3 C24 C23 115.0(6) ?
N3 C25 C26 114.5(6) ?
N3 C25 H25A 108.6 ?
C26 C25 H25A 108.6 ?
N3 C25 H25B 108.6 ?
C26 C25 H25B 108.6 ?
H25A C25 H25B 107.6 ?
N5 C26 C25 113.2(6) ?
N5 C26 H26A 108.9 ?
C25 C26 H26A 108.9 ?
N5 C26 H26B 108.9 ?
C25 C26 H26B 108.9 ?
H26A C26 H26B 107.8 ?
C6 N1 C2 120.0(6) ?
C6 N1 Gd1 121.1(4) ?
C2 N1 Gd1 118.9(5) ?
C8 N2 C17 111.7(5) ?
C8 N2 C7 108.0(5) ?
C17 N2 C7 104.1(5) ?
C8 N2 Gd1 109.9(4) ?
C17 N2 Gd1 114.6(4) ?
C7 N2 Gd1 108.1(4) ?
C25 N3 C10 111.7(6) ?
C25 N3 C9 109.4(5) ?
C10 N3 C9 107.7(5) ?
C25 N3 Gd1 117.5(4) ?
C10 N3 Gd1 108.8(4) ?
C9 N3 Gd1 100.9(4) ?
C18 N4 C13 108.9(5) ?
C18 N4 C12 104.9(5) ?
C13 N4 C12 110.7(5) ?
C18 N4 Gd1 108.6(4) ?
C13 N4 Gd1 110.8(4) ?
C12 N4 Gd1 112.7(4) ?
C15 N5 C14 109.0(5) ?
C15 N5 C26 112.2(6) ?
C14 N5 C26 107.8(5) ?
C15 N5 Gd1 107.6(4) ?
C14 N5 Gd1 101.6(4) ?
C26 N5 Gd1 118.0(4) ?
C19 N6 C23 119.3(6) ?
C19 N6 Gd1 122.0(5) ?
C23 N6 Gd1 118.6(4) ?
C1 O1 Gd1 127.2(5) ?
C24 O3 Gd1 125.9(4) ?
O7 Gd2 O5 118.17(17) y
O7 Gd2 N12 65.28(19) y
O5 Gd2 N12 83.62(18) y
O7 Gd2 N7 83.13(18) y
O5 Gd2 N7 65.24(17) y
N12 Gd2 N7 117.39(18) y
O7 Gd2 N11 94.83(17) y
O5 Gd2 N11 139.70(17) y
N12 Gd2 N11 90.79(18) y
N7 Gd2 N11 147.03(18) y
O7 Gd2 N9 139.62(19) y
O5 Gd2 N9 95.79(18) y
N12 Gd2 N9 145.34(19) y
N7 Gd2 N9 93.06(19) y
N11 Gd2 N9 67.40(18) y
O7 Gd2 N8 71.71(18) y
O5 Gd2 N8 127.28(17) y
N12 Gd2 N8 135.79(19) y
N7 Gd2 N8 65.13(18) y
N11 Gd2 N8 82.91(18) y
N9 Gd2 N8 70.33(19) y
O7 Gd2 N10 127.19(18) y
O5 Gd2 N10 71.95(17) y
N12 Gd2 N10 64.90(18) y
N7 Gd2 N10 136.15(18) y
N11 Gd2 N10 69.60(18) y
N9 Gd2 N10 81.90(19) y
N8 Gd2 N10 146.84(18) y
O6 C27 O5 124.6(6) ?
O6 C27 C28 120.3(6) ?
O5 C27 C28 115.1(6) ?
N7 C28 C29 121.8(6) ?
N7 C28 C27 114.3(6) ?
C29 C28 C27 123.8(6) ?
C28 C29 C30 119.2(6) ?
C28 C29 H29 120.4 ?
C30 C29 H29 120.4 ?
C29 C30 C31 119.1(6) ?
C29 C30 H30 120.5 ?
C31 C30 H30 120.5 ?
C32 C31 C30 118.8(6) ?
C32 C31 H31 120.6 ?
C30 C31 H31 120.6 ?
N7 C32 C31 121.7(6) ?
N7 C32 C33 115.0(6) ?
C31 C32 C33 123.3(6) ?
C32 C33 N8 111.5(6) ?
C32 C33 H33A 109.3 ?
N8 C33 H33A 109.3 ?
C32 C33 H33B 109.3 ?
N8 C33 H33B 109.3 ?
H33A C33 H33B 108 ?
N8 C34 C35 113.3(6) ?
N8 C34 H34A 108.9 ?
C35 C34 H34A 108.9 ?
N8 C34 H34B 108.9 ?
C35 C34 H34B 108.9 ?
H34A C34 H34B 107.7 ?
N9 C35 C34 113.9(6) ?
N9 C35 H35A 108.8 ?
C34 C35 H35A 108.8 ?
N9 C35 H35B 108.8 ?
C34 C35 H35B 108.8 ?
H35A C35 H35B 107.7 ?
N9 C36 C37 115.8(6) ?
N9 C36 H36A 108.3 ?
C37 C36 H36A 108.3 ?
N9 C36 H36B 108.3 ?
C37 C36 H36B 108.3 ?
H36A C36 H36B 107.4 ?
C38 C37 C36 116.8(6) ?
C38 C37 H37A 108.1 ?
C36 C37 H37A 108.1 ?
C38 C37 H37B 108.1 ?
C36 C37 H37B 108.1 ?
H37A C37 H37B 107.3 ?
N10 C38 C37 116.8(6) ?
N10 C38 H38A 108.1 ?
C37 C38 H38A 108.1 ?
N10 C38 H38B 108.1 ?
C37 C38 H38B 108.1 ?
H38A C38 H38B 107.3 ?
N10 C39 C40 113.5(6) ?
N10 C39 H39A 108.9 ?
C40 C39 H39A 108.9 ?
N10 C39 H39B 108.9 ?
C40 C39 H39B 108.9 ?
H39A C39 H39B 107.7 ?
N11 C40 C39 113.1(6) ?
N11 C40 H40A 109 ?
C39 C40 H40A 109 ?
N11 C40 H40B 109 ?
C39 C40 H40B 109 ?
H40A C40 H40B 107.8 ?
N11 C41 C42 116.2(6) ?
N11 C41 H41A 108.2 ?
C42 C41 H41A 108.2 ?
N11 C41 H41B 108.2 ?
C42 C41 H41B 108.2 ?
H41A C41 H41B 107.4 ?
C43 C42 C41 118.7(6) ?
C43 C42 H42A 107.6 ?
C41 C42 H42A 107.6 ?
C43 C42 H42B 107.6 ?
C41 C42 H42B 107.6 ?
H42A C42 H42B 107.1 ?
N8 C43 C42 116.6(6) ?
N8 C43 H43A 108.1 ?
C42 C43 H43A 108.1 ?
N8 C43 H43B 108.1 ?
C42 C43 H43B 108.1 ?
H43A C43 H43B 107.3 ?
C45 C44 N10 111.6(6) ?
C45 C44 H44A 109.3 ?
N10 C44 H44A 109.3 ?
C45 C44 H44B 109.3 ?
N10 C44 H44B 109.3 ?
H44A C44 H44B 108 ?
N12 C45 C46 121.0(7) ?
N12 C45 C44 114.8(6) ?
C46 C45 C44 124.2(7) ?
C47 C46 C45 120.1(8) ?
C47 C46 H46 120 ?
C45 C46 H46 120 ?
C46 C47 C48 118.8(7) ?
C46 C47 H47 120.6 ?
C48 C47 H47 120.6 ?
C47 C48 C49 120.1(7) ?
C47 C48 H48 120 ?
C49 C48 H48 120 ?
N12 C49 C48 119.9(7) ?
N12 C49 C50 115.0(6) ?
C48 C49 C50 125.1(7) ?
O8 C50 O7 125.9(7) ?
O8 C50 C49 119.5(7) ?
O7 C50 C49 114.5(6) ?
N9 C51 C52 112.4(6) ?
N9 C51 H51A 109.1 ?
C52 C51 H51A 109.1 ?
N9 C51 H51B 109.1 ?
C52 C51 H51B 109.1 ?
H51A C51 H51B 107.8 ?
N11 C52 C51 114.7(6) ?
N11 C52 H52A 108.6 ?
C51 C52 H52A 108.6 ?
N11 C52 H52B 108.6 ?
C51 C52 H52B 108.6 ?
H52A C52 H52B 107.6 ?
C32 N7 C28 119.3(6) ?
C32 N7 Gd2 122.2(4) ?
C28 N7 Gd2 118.4(4) ?
C33 N8 C34 108.0(6) ?
C33 N8 C43 104.4(5) ?
C34 N8 C43 111.3(6) ?
C33 N8 Gd2 108.2(4) ?
C34 N8 Gd2 110.4(4) ?
C43 N8 Gd2 114.1(4) ?
C36 N9 C35 108.3(6) ?
C36 N9 C51 112.4(6) ?
C35 N9 C51 108.4(6) ?
C36 N9 Gd2 108.0(4) ?
C35 N9 Gd2 100.7(4) ?
C51 N9 Gd2 118.2(4) ?
C44 N10 C39 108.5(6) ?
C44 N10 C38 105.6(5) ?
C39 N10 C38 111.3(5) ?
C44 N10 Gd2 107.0(4) ?
C39 N10 Gd2 110.8(4) ?
C38 N10 Gd2 113.3(4) ?
C40 N11 C52 108.6(6) ?
C40 N11 C41 108.1(5) ?
C52 N11 C41 110.9(6) ?
C40 N11 Gd2 103.2(4) ?
C52 N11 Gd2 117.9(4) ?
C41 N11 Gd2 107.6(4) ?
C49 N12 C45 120.2(6) ?
C49 N12 Gd2 117.8(5) ?
C45 N12 Gd2 122.0(4) ?
C27 O5 Gd2 126.2(4) ?
C50 O7 Gd2 127.3(5) ?
F5 P1 F6 90.8(3) ?
F5 P1 F2 90.3(2) ?
F6 P1 F2 89.8(3) ?
F5 P1 F4 90.2(2) ?
F6 P1 F4 90.7(2) ?
F2 P1 F4 179.3(3) ?
F5 P1 F3 180.0(4) ?
F6 P1 F3 89.2(3) ?
F2 P1 F3 89.7(2) ?
F4 P1 F3 89.8(2) ?
F5 P1 F1 90.0(3) ?
F6 P1 F1 179.1(3) ?
F2 P1 F1 89.8(3) ?
F4 P1 F1 89.7(2) ?
F3 P1 F1 90.0(3) ?
F10B P2 F9B 89(3) ?
F11 P2 F10 90.1(6) ?
F10B P2 F11B 96(3) ?
F9B P2 F11B 166.9(15) ?
F10B P2 F7 90.5(14) ?
F9B P2 F7 93.8(9) ?
F11 P2 F7 91.8(3) ?
F10 P2 F7 90.3(3) ?
F11B P2 F7 74.3(11) ?
F10B P2 F12 90.5(14) ?
F9B P2 F12 87.7(9) ?
F11 P2 F12 88.6(3) ?
F10 P2 F12 91.5(3) ?
F11B P2 F12 104.1(11) ?
F7 P2 F12 178.2(3) ?
F11 P2 F8 92.4(5) ?
F10 P2 F8 176.4(4) ?
F7 P2 F8 92.3(3) ?
F12 P2 F8 85.9(3) ?
F11 P2 F9 176.9(4) ?
F10 P2 F9 89.4(6) ?
F7 P2 F9 91.3(3) ?
F12 P2 F9 88.4(3) ?
F8 P2 F9 88.0(5) ?
F10B P2 F8B 168.2(18) ?
F9B P2 F8B 88.0(18) ?
F11B P2 F8B 84.2(16) ?
F7 P2 F8B 78.2(8) ?
F12 P2 F8B 100.9(8) ?
H11W O1W H12W 106(3) ?
H22W O2W H21W 104(2) ?
H31W O3W H32W 110(5) ?
H42W O4W H41W 104(3) ?
H52W O5W H51W 106(3) ?
H34W O3WB H33W 106(3) ?
H53W O5WB H54W 99.5(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Gd1 O1 2.309(5) y
Gd1 O3 2.318(5) y
Gd1 N6 2.486(5) y
Gd1 N1 2.497(6) y
Gd1 N5 2.554(6) y
Gd1 N3 2.573(6) y
Gd1 N2 2.614(6) y
Gd1 N4 2.616(6) y
C1 O2 1.222(8) ?
C1 O1 1.277(8) ?
C1 C2 1.511(11) ?
C2 N1 1.339(9) ?
C2 C3 1.364(10) ?
C3 C4 1.379(11) ?
C3 H3 0.95 ?
C4 C5 1.393(11) ?
C4 H4 0.95 ?
C5 C6 1.391(10) ?
C5 H5 0.95 ?
C6 N1 1.337(9) ?
C6 C7 1.490(10) ?
C7 N2 1.509(9) ?
C7 H7A 0.99 ?
C7 H7B 0.99 ?
C8 N2 1.488(10) ?
C8 C9 1.512(11) ?
C8 H8A 0.99 ?
C8 H8B 0.99 ?
C9 N3 1.503(9) ?
C9 H9A 0.99 ?
C9 H9B 0.99 ?
C10 N3 1.484(9) ?
C10 C11 1.524(11) ?
C10 H10A 0.99 ?
C10 H10B 0.99 ?
C11 C12 1.510(10) ?
C11 H11A 0.99 ?
C11 H11B 0.99 ?
C12 N4 1.515(9) ?
C12 H12A 0.99 ?
C12 H12B 0.99 ?
C13 N4 1.504(9) ?
C13 C14 1.537(11) ?
C13 H13A 0.99 ?
C13 H13B 0.99 ?
C14 N5 1.497(10) ?
C14 H14A 0.99 ?
C14 H14B 0.99 ?
C15 N5 1.483(9) ?
C15 C16 1.505(11) ?
C15 H15A 0.99 ?
C15 H15B 0.99 ?
C16 C17 1.512(11) ?
C16 H16A 0.99 ?
C16 H16B 0.99 ?
C17 N2 1.504(9) ?
C17 H17A 0.99 ?
C17 H17B 0.99 ?
C18 N4 1.494(9) ?
C18 C19 1.496(11) ?
C18 H18A 0.99 ?
C18 H18B 0.99 ?
C19 N6 1.337(9) ?
C19 C20 1.380(10) ?
C20 C21 1.352(12) ?
C20 H20 0.95 ?
C21 C22 1.373(11) ?
C21 H21 0.95 ?
C22 C23 1.377(10) ?
C22 H22 0.95 ?
C23 N6 1.346(9) ?
C23 C24 1.507(10) ?
C24 O4 1.231(8) ?
C24 O3 1.284(8) ?
C25 N3 1.481(8) ?
C25 C26 1.509(10) ?
C25 H25A 0.99 ?
C25 H25B 0.99 ?
C26 N5 1.504(9) ?
C26 H26A 0.99 ?
C26 H26B 0.99 ?
Gd2 O7 2.302(5) y
Gd2 O5 2.320(5) y
Gd2 N12 2.485(6) y
Gd2 N7 2.488(6) y
Gd2 N11 2.553(6) y
Gd2 N9 2.566(6) y
Gd2 N8 2.597(6) y
Gd2 N10 2.622(6) y
C27 O6 1.231(8) ?
C27 O5 1.293(8) ?
C27 C28 1.487(10) ?
C28 N7 1.351(9) ?
C28 C29 1.364(10) ?
C29 C30 1.379(10) ?
C29 H29 0.95 ?
C30 C31 1.390(10) ?
C30 H30 0.95 ?
C31 C32 1.381(10) ?
C31 H31 0.95 ?
C32 N7 1.335(9) ?
C32 C33 1.494(10) ?
C33 N8 1.500(9) ?
C33 H33A 0.99 ?
C33 H33B 0.99 ?
C34 N8 1.503(9) ?
C34 C35 1.523(11) ?
C34 H34A 0.99 ?
C34 H34B 0.99 ?
C35 N9 1.491(10) ?
C35 H35A 0.99 ?
C35 H35B 0.99 ?
C36 N9 1.474(10) ?
C36 C37 1.525(11) ?
C36 H36A 0.99 ?
C36 H36B 0.99 ?
C37 C38 1.512(11) ?
C37 H37A 0.99 ?
C37 H37B 0.99 ?
C38 N10 1.505(9) ?
C38 H38A 0.99 ?
C38 H38B 0.99 ?
C39 N10 1.500(9) ?
C39 C40 1.538(11) ?
C39 H39A 0.99 ?
C39 H39B 0.99 ?
C40 N11 1.484(9) ?
C40 H40A 0.99 ?
C40 H40B 0.99 ?
C41 N11 1.497(9) ?
C41 C42 1.521(11) ?
C41 H41A 0.99 ?
C41 H41B 0.99 ?
C42 C43 1.518(11) ?
C42 H42A 0.99 ?
C42 H42B 0.99 ?
C43 N8 1.512(9) ?
C43 H43A 0.99 ?
C43 H43B 0.99 ?
C44 C45 1.489(10) ?
C44 N10 1.497(10) ?
C44 H44A 0.99 ?
C44 H44B 0.99 ?
C45 N12 1.348(9) ?
C45 C46 1.370(10) ?
C46 C47 1.369(11) ?
C46 H46 0.95 ?
C47 C48 1.374(11) ?
C47 H47 0.95 ?
C48 C49 1.389(10) ?
C48 H48 0.95 ?
C49 N12 1.346(9) ?
C49 C50 1.482(11) ?
C50 O8 1.225(8) ?
C50 O7 1.285(8) ?
C51 N9 1.497(10) ?
C51 C52 1.523(12) ?
C51 H51A 0.99 ?
C51 H51B 0.99 ?
C52 N11 1.493(9) ?
C52 H52A 0.99 ?
C52 H52B 0.99 ?
P1 F5 1.583(5) ?
P1 F6 1.591(5) ?
P1 F2 1.599(5) ?
P1 F4 1.600(4) ?
P1 F3 1.601(5) ?
P1 F1 1.601(5) ?
P2 F10B 1.40(3) ?
P2 F9B 1.53(3) ?
P2 F11 1.552(7) ?
P2 F10 1.575(7) ?
P2 F11B 1.58(3) ?
P2 F7 1.586(5) ?
P2 F12 1.589(5) ?
P2 F8 1.591(7) ?
P2 F9 1.624(6) ?
P2 F8B 1.71(3) ?
O1W H11W 0.84(2) ?
O1W H12W 0.84(2) ?
O2W H22W 0.841(5) ?
O2W H21W 0.842(10) ?
O3W H31W 0.855(6) ?
O3W H32W 0.835(10) ?
O4W H42W 0.851(10) ?
O4W H41W 0.850(10) ?
O5W H52W 0.837(11) ?
O5W H51W 0.849(7) ?
O3WB H34W 0.841(10) ?
O3WB H33W 0.840(11) ?
O5WB H53W 0.844(10) ?
O5WB H54W 0.827(10) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11W F11 0.84(2) 2.20(4) 2.998(9) 160(9) 7_655
O1W H11W F8B 0.84(2) 2.19(7) 2.84(2) 134(8) 7_655
O1W H12W O6 0.84(2) 2.02(3) 2.832(7) 163(9) .
O2W H22W O4 0.841(5) 2.045(5) 2.870(7) 166.7(4) .
O2W H21W F7 0.842(10) 2.64(6) 3.364(8) 145(8) 1_655
O2W H21W F9 0.842(10) 2.09(3) 2.874(8) 155(6) 1_655
O2W H21W F11B 0.842(10) 2.63(5) 3.35(3) 145(5) 1_655
O2W H21W F10B 0.842(10) 2.49(5) 3.30(4) 162(8) 1_655
O3W H31W O5W 0.855(6) 1.933(8) 2.787(10) 178.7(7) 5_755
O3W H32W O2 0.835(10) 2.20(10) 2.827(8) 132(12) .
O4W H42W F3 0.851(10) 2.13(4) 2.929(8) 155(10) 3
O4W H41W O8 0.850(10) 2.04(2) 2.884(9) 173(12) .
O5W H52W O4W 0.837(11) 2.58(6) 2.982(11) 111(5) 3
O5W H51W O3W 0.849(7) 2.119(10) 2.967(12) 179.7(7) .
O3WB H34W O5WB 0.841(10) 2.030(10) 2.870(14) 178(3) .
O5WB H53W O4W 0.844(10) 1.506(8) 2.252(16) 145.4(18) 3
O5WB H54W O3WB 0.827(10) 2.043(10) 2.870(14) 177(3) .
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
O2 C1 C2 N1 174.4(7)
O1 C1 C2 N1 -5.4(9)
O2 C1 C2 C3 -5.1(11)
O1 C1 C2 C3 175.2(7)
N1 C2 C3 C4 -2.1(11)
C1 C2 C3 C4 177.3(7)
C2 C3 C4 C5 0.2(11)
C3 C4 C5 C6 2.1(11)
C4 C5 C6 N1 -2.6(11)
C4 C5 C6 C7 -179.2(7)
N1 C6 C7 N2 34.8(8)
C5 C6 C7 N2 -148.5(7)
N2 C8 C9 N3 -49.7(8)
N3 C10 C11 C12 81.1(8)
C10 C11 C12 N4 -70.7(9)
N4 C13 C14 N5 -50.9(8)
N5 C15 C16 C17 84.4(8)
C15 C16 C17 N2 -69.4(9)
N4 C18 C19 N6 33.8(8)
N4 C18 C19 C20 -151.0(7)
N6 C19 C20 C21 2.1(11)
C18 C19 C20 C21 -172.8(7)
C19 C20 C21 C22 -0.7(11)
C20 C21 C22 C23 -0.7(11)
C21 C22 C23 N6 0.8(10)
C21 C22 C23 C24 -179.3(6)
N6 C23 C24 O4 171.3(6)
C22 C23 C24 O4 -8.7(10)
N6 C23 C24 O3 -6.6(8)
C22 C23 C24 O3 173.4(6)
N3 C25 C26 N5 -35.6(9)
C5 C6 N1 C2 0.7(10)
C7 C6 N1 C2 177.5(6)
C5 C6 N1 Gd1 -178.7(5)
C7 C6 N1 Gd1 -1.9(8)
C3 C2 N1 C6 1.7(10)
C1 C2 N1 C6 -177.8(6)
C3 C2 N1 Gd1 -178.9(5)
C1 C2 N1 Gd1 1.6(8)
C9 C8 N2 C17 135.9(6)
C9 C8 N2 C7 -110.2(7)
C9 C8 N2 Gd1 7.5(7)
C16 C17 N2 C8 -71.2(8)
C16 C17 N2 C7 172.5(6)
C16 C17 N2 Gd1 54.6(7)
C6 C7 N2 C8 71.5(7)
C6 C7 N2 C17 -169.7(6)
C6 C7 N2 Gd1 -47.4(6)
C26 C25 N3 C10 -99.3(7)
C26 C25 N3 C9 141.5(6)
C26 C25 N3 Gd1 27.4(8)
C11 C10 N3 C25 60.1(8)
C11 C10 N3 C9 -179.8(6)
C11 C10 N3 Gd1 -71.2(6)
C8 C9 N3 C25 -62.9(7)
C8 C9 N3 C10 175.5(6)
C8 C9 N3 Gd1 61.5(6)
C19 C18 N4 C13 75.7(7)
C19 C18 N4 C12 -165.7(6)
C19 C18 N4 Gd1 -45.0(6)
C14 C13 N4 C18 -109.6(7)
C14 C13 N4 C12 135.5(6)
C14 C13 N4 Gd1 9.8(7)
C11 C12 N4 C18 173.7(6)
C11 C12 N4 C13 -69.0(8)
C11 C12 N4 Gd1 55.7(7)
C16 C15 N5 C14 175.7(6)
C16 C15 N5 C26 56.4(8)
C16 C15 N5 Gd1 -75.0(6)
C13 C14 N5 C15 175.0(6)
C13 C14 N5 C26 -63.0(7)
C13 C14 N5 Gd1 61.7(6)
C25 C26 N5 C15 -98.2(7)
C25 C26 N5 C14 141.8(6)
C25 C26 N5 Gd1 27.7(7)
C20 C19 N6 C23 -2.1(10)
C18 C19 N6 C23 173.1(6)
C20 C19 N6 Gd1 -178.1(5)
C18 C19 N6 Gd1 -2.9(8)
C22 C23 N6 C19 0.7(9)
C24 C23 N6 C19 -179.3(6)
C22 C23 N6 Gd1 176.8(5)
C24 C23 N6 Gd1 -3.2(7)
O2 C1 O1 Gd1 -172.3(6)
C2 C1 O1 Gd1 7.4(9)
O4 C24 O3 Gd1 -162.7(5)
C23 C24 O3 Gd1 15.1(8)
O6 C27 C28 N7 -173.1(6)
O5 C27 C28 N7 5.7(9)
O6 C27 C28 C29 7.1(10)
O5 C27 C28 C29 -174.1(6)
N7 C28 C29 C30 -2.6(10)
C27 C28 C29 C30 177.1(6)
C28 C29 C30 C31 2.8(10)
C29 C30 C31 C32 -0.7(10)
C30 C31 C32 N7 -1.8(11)
C30 C31 C32 C33 174.6(7)
N7 C32 C33 N8 -36.7(9)
C31 C32 C33 N8 146.8(7)
N8 C34 C35 N9 51.8(8)
N9 C36 C37 C38 -82.6(8)
C36 C37 C38 N10 70.8(9)
N10 C39 C40 N11 49.7(8)
N11 C41 C42 C43 -80.8(8)
C41 C42 C43 N8 68.1(9)
N10 C44 C45 N12 -37.5(8)
N10 C44 C45 C46 144.7(7)
N12 C45 C46 C47 1.3(11)
C44 C45 C46 C47 179.1(7)
C45 C46 C47 C48 -1.6(11)
C46 C47 C48 C49 1.0(11)
C47 C48 C49 N12 -0.1(11)
C47 C48 C49 C50 -179.3(7)
N12 C49 C50 O8 -178.5(6)
C48 C49 C50 O8 0.6(11)
N12 C49 C50 O7 4.7(9)
C48 C49 C50 O7 -176.1(7)
N9 C51 C52 N11 35.0(10)
C31 C32 N7 C28 2.1(10)
C33 C32 N7 C28 -174.6(6)
C31 C32 N7 Gd2 -177.8(5)
C33 C32 N7 Gd2 5.6(8)
C29 C28 N7 C32 0.1(10)
C27 C28 N7 C32 -179.6(6)
C29 C28 N7 Gd2 180.0(5)
C27 C28 N7 Gd2 0.2(7)
C32 C33 N8 C34 -72.5(7)
C32 C33 N8 C43 168.8(6)
C32 C33 N8 Gd2 47.0(6)
C35 C34 N8 C33 108.6(7)
C35 C34 N8 C43 -137.3(6)
C35 C34 N8 Gd2 -9.5(7)
C42 C43 N8 C33 -172.8(6)
C42 C43 N8 C34 70.8(8)
C42 C43 N8 Gd2 -54.9(7)
C37 C36 N9 C35 -178.8(6)
C37 C36 N9 C51 -59.2(8)
C37 C36 N9 Gd2 73.0(6)
C34 C35 N9 C36 -175.7(6)
C34 C35 N9 C51 62.2(7)
C34 C35 N9 Gd2 -62.5(6)
C52 C51 N9 C36 98.6(7)
C52 C51 N9 C35 -141.8(7)
C52 C51 N9 Gd2 -28.3(8)
C45 C44 N10 C39 -70.6(7)
C45 C44 N10 C38 170.0(6)
C45 C44 N10 Gd2 49.0(6)
C40 C39 N10 C44 107.7(7)
C40 C39 N10 C38 -136.4(7)
C40 C39 N10 Gd2 -9.4(7)
C37 C38 N10 C44 -173.8(6)
C37 C38 N10 C39 68.6(8)
C37 C38 N10 Gd2 -57.1(7)
C39 C40 N11 C52 64.7(8)
C39 C40 N11 C41 -174.9(6)
C39 C40 N11 Gd2 -61.2(6)
C51 C52 N11 C40 -142.9(7)
C51 C52 N11 C41 98.5(8)
C51 C52 N11 Gd2 -26.1(9)
C42 C41 N11 C40 -177.6(6)
C42 C41 N11 C52 -58.7(8)
C42 C41 N11 Gd2 71.6(6)
C48 C49 N12 C45 -0.2(10)
C50 C49 N12 C45 179.1(6)
C48 C49 N12 Gd2 177.6(5)
C50 C49 N12 Gd2 -3.2(8)
C46 C45 N12 C49 -0.4(10)
C44 C45 N12 C49 -178.4(6)
C46 C45 N12 Gd2 -178.1(5)
C44 C45 N12 Gd2 4.0(8)
O6 C27 O5 Gd2 168.7(5)
C28 C27 O5 Gd2 -10.0(8)
O8 C50 O7 Gd2 179.1(5)
C49 C50 O7 Gd2 -4.3(9)
