#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:28:12 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/70/4347026.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_4347026
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_formula_moiety         'C52 H70 Gd N12 O8, Cl, 5(H2 O)'
_chemical_formula_sum            'C52 H80 Cl Gd N12 O13'
_chemical_formula_weight         1273.98
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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             2015-10-27T12:48:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.432(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0360(4)
_cell_length_b                   16.4812(4)
_cell_length_c                   22.7258(6)
_cell_measurement_reflns_used    1921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.24
_cell_measurement_wavelength     0.71073
_cell_volume                     5730.4(3)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        XPrep
_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
;'SIR2011 Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., Giacovazzo, C., Mallamo, M., Mazzone, A., Polidori, G.
& Spagna, R. (2012). J. Appl. Cryst. 45, 357-361.'
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            128809
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         1.816
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS Version 2014/5 (Sheldrick, Bruker AXS Inc.)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2644
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.614
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     750
_refine_ls_number_reflns         16768
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0340P)²+8.9853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                11698
_reflns_number_total             16768
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02627_si_002.cif
_cod_data_source_block           compound_7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347026
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.883
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.00286(2) 0.03232(2) 0.24825(2) 0.00988(4) Uani 1 d . .
C1 C -0.0598(2) 0.12713(18) 0.35044(14) 0.0156(6) Uani 1 d . .
C2 C 0.0227(2) 0.17597(19) 0.35884(14) 0.0175(6) Uani 1 d . .
C3 C 0.0483(2) 0.2339(2) 0.40485(16) 0.0279(8) Uani 1 d . .
H3 H 0.0173 0.2408 0.4342 0.033 Uiso 1 calc . .
C4 C 0.1202(3) 0.2812(3) 0.40697(19) 0.0398(11) Uani 1 d . .
H4 H 0.1396 0.3217 0.4378 0.048 Uiso 1 calc . .
C5 C 0.1635(2) 0.2690(2) 0.36358(19) 0.0358(10) Uani 1 d . .
H5 H 0.2126 0.3016 0.3641 0.043 Uiso 1 calc . .
C6 C 0.1353(2) 0.2087(2) 0.31891(16) 0.0216(7) Uani 1 d . .
C7 C 0.1788(2) 0.1926(2) 0.26905(16) 0.0224(7) Uani 1 d . .
H7A H 0.2199 0.1468 0.2828 0.027 Uiso 1 calc . .
H7B H 0.133 0.1747 0.2315 0.027 Uiso 1 calc . .
C8 C 0.1734(3) 0.3310(2) 0.2293(2) 0.0357(9) Uani 1 d . .
H8A H 0.2114 0.3796 0.2383 0.043 Uiso 1 calc . .
H8B H 0.129 0.337 0.2513 0.043 Uiso 1 calc . .
C9 C 0.1273(2) 0.3262(2) 0.1594(2) 0.0351(9) Uani 1 d . .
H9A H 0.0921 0.2759 0.1501 0.042 Uiso 1 calc . .
H9B H 0.087 0.3729 0.1467 0.042 Uiso 1 calc . .
C10 C 0.1923(3) 0.3269(2) 0.1221(2) 0.0373(10) Uani 1 d . .
H10A H 0.1628 0.3491 0.0806 0.045 Uiso 1 calc A 1
H10B H 0.2411 0.3638 0.1424 0.045 Uiso 1 calc A 1
C11 C 0.1699(2) 0.1995(2) 0.06159(17) 0.0278(8) Uani 1 d . .
H11A H 0.1692 0.2273 0.0228 0.033 Uiso 1 calc B 1
H11B H 0.1098 0.2013 0.065 0.033 Uiso 1 calc B 1
C12 C 0.1966(2) 0.1111(2) 0.05829(16) 0.0255(8) Uani 1 d . .
H12A H 0.1478 0.0812 0.0293 0.031 Uiso 1 calc . .
H12B H 0.2474 0.1087 0.0421 0.031 Uiso 1 calc . .
C13 C 0.2930(2) 0.0161(2) 0.13590(17) 0.0244(8) Uani 1 d . .
H13A H 0.3245 0.0182 0.1046 0.029 Uiso 1 calc . .
H13B H 0.2704 -0.0398 0.1362 0.029 Uiso 1 calc . .
C14 C 0.3570(2) 0.0348(2) 0.19912(18) 0.0297(8) Uani 1 d . .
H14A H 0.3987 -0.0108 0.2116 0.036 Uiso 1 calc . .
H14B H 0.3241 0.0385 0.2296 0.036 Uiso 1 calc . .
C15 C 0.4087(2) 0.1138(2) 0.2013(2) 0.0336(9) Uani 1 d . .
H15A H 0.4644 0.1097 0.2351 0.04 Uiso 1 calc . .
H15B H 0.4234 0.1193 0.1621 0.04 Uiso 1 calc . .
C16 C 0.3757(2) 0.2022(3) 0.2765(2) 0.0369(10) Uani 1 d . .
H16A H 0.4376 0.2172 0.2962 0.044 Uiso 1 calc . .
H16B H 0.3641 0.1515 0.296 0.044 Uiso 1 calc . .
C17 C 0.3169(2) 0.2696(3) 0.2885(2) 0.0372(10) Uani 1 d . .
H17A H 0.321 0.27 0.3328 0.045 Uiso 1 calc . .
H17B H 0.338 0.3228 0.2785 0.045 Uiso 1 calc . .
C18 C 0.3821(2) 0.2562(2) 0.1765(2) 0.0358(10) Uani 1 d . .
H18A H 0.4438 0.2538 0.1765 0.043 Uiso 1 calc . .
H18B H 0.3729 0.3078 0.1961 0.043 Uiso 1 calc . .
C19 C 0.3213(2) 0.2518(2) 0.1108(2) 0.0342(9) Uani 1 d . .
H19A H 0.3271 0.3013 0.0877 0.041 Uiso 1 calc C 1
H19B H 0.3359 0.2042 0.0892 0.041 Uiso 1 calc C 1
C20 C 0.14845(19) 0.05546(19) 0.14390(15) 0.0173(6) Uani 1 d . .
H20A H 0.1089 0.103 0.1357 0.021 Uiso 1 calc . .
H20B H 0.1739 0.051 0.1892 0.021 Uiso 1 calc . .
C21 C 0.09359(19) -0.01932(19) 0.12155(14) 0.0161(6) Uani 1 d . .
C22 C 0.0966(2) -0.0635(2) 0.06995(15) 0.0233(7) Uani 1 d . .
H22 H 0.1333 -0.0462 0.0464 0.028 Uiso 1 calc . .
C23 C 0.0464(2) -0.1322(2) 0.05306(15) 0.0271(8) Uani 1 d . .
H23 H 0.0463 -0.1613 0.017 0.032 Uiso 1 calc . .
C24 C -0.0041(2) -0.1586(2) 0.08942(15) 0.0228(7) Uani 1 d . .
H24 H -0.038 -0.2067 0.0795 0.027 Uiso 1 calc . .
C25 C -0.00355(18) -0.11283(19) 0.14040(14) 0.0154(6) Uani 1 d . .
C26 C -0.05097(19) -0.14280(19) 0.18482(14) 0.0163(6) Uani 1 d . .
C27 C 0.1915(2) 0.00770(19) 0.34346(15) 0.0161(6) Uani 1 d . .
C28 C 0.14020(19) -0.01877(18) 0.38657(14) 0.0143(6) Uani 1 d . .
C29 C 0.1812(2) -0.03364(19) 0.44843(14) 0.0179(6) Uani 1 d . .
H29 H 0.2418 -0.0233 0.466 0.021 Uiso 1 calc . .
C30 C 0.1320(2) -0.0639(2) 0.48424(14) 0.0195(7) Uani 1 d . .
H30 H 0.1586 -0.0744 0.5269 0.023 Uiso 1 calc . .
C31 C 0.0442(2) -0.07877(19) 0.45748(14) 0.0174(6) Uani 1 d . .
H31 H 0.01 -0.1004 0.4814 0.021 Uiso 1 calc . .
C32 C 0.00576(19) -0.06175(18) 0.39484(14) 0.0140(6) Uani 1 d . .
C33 C -0.09084(18) -0.07763(19) 0.36152(14) 0.0148(6) Uani 1 d . .
H33A H -0.1235 -0.0273 0.3637 0.018 Uiso 1 calc . .
H33B H -0.0967 -0.0873 0.3175 0.018 Uiso 1 calc . .
C34 C -0.0913(2) -0.22332(19) 0.38509(15) 0.0193(7) Uani 1 d . .
H34A H -0.1035 -0.2569 0.4176 0.023 Uiso 1 calc . .
H34B H -0.0272 -0.2156 0.396 0.023 Uiso 1 calc . .
C35 C -0.1234(2) -0.2677(2) 0.32334(15) 0.0203(7) Uani 1 d . .
H35A H -0.1126 -0.2331 0.2907 0.024 Uiso 1 calc . .
H35B H -0.0893 -0.3182 0.3256 0.024 Uiso 1 calc . .
C36 C -0.2201(2) -0.2887(2) 0.30562(16) 0.0220(7) Uani 1 d . .
H36A H -0.2312 -0.336 0.2774 0.026 Uiso 1 calc D 1
H36B H -0.2349 -0.305 0.3432 0.026 Uiso 1 calc D 1
C37 C -0.2879(2) -0.2171(2) 0.20756(14) 0.0196(7) Uani 1 d . .
H37A H -0.3166 -0.2674 0.1876 0.023 Uiso 1 calc E 1
H37B H -0.2287 -0.2151 0.2025 0.023 Uiso 1 calc E 1
C38 C -0.3404(2) -0.1440(2) 0.17500(15) 0.0187(7) Uani 1 d . .
H38A H -0.3319 -0.1371 0.1339 0.022 Uiso 1 calc . .
H38B H -0.4034 -0.1533 0.1691 0.022 Uiso 1 calc . .
C39 C -0.3767(2) -0.0098(2) 0.21539(16) 0.0213(7) Uani 1 d . .
H39A H -0.4361 -0.0331 0.1997 0.026 Uiso 1 calc . .
H39B H -0.3732 0.037 0.1889 0.026 Uiso 1 calc . .
C40 C -0.3616(2) 0.0197(2) 0.28123(16) 0.0238(7) Uani 1 d . .
H40A H -0.396 0.0698 0.2803 0.029 Uiso 1 calc . .
H40B H -0.299 0.0337 0.2992 0.029 Uiso 1 calc . .
C41 C -0.3865(2) -0.0422(2) 0.32286(16) 0.0255(8) Uani 1 d . .
H41A H -0.3993 -0.0131 0.3573 0.031 Uiso 1 calc . .
H41B H -0.4407 -0.0702 0.299 0.031 Uiso 1 calc . .
C42 C -0.2571(2) -0.0746(2) 0.40713(15) 0.0219(7) Uani 1 d . .
H42A H -0.2878 -0.0739 0.439 0.026 Uiso 1 calc . .
H42B H -0.24 -0.0181 0.4014 0.026 Uiso 1 calc . .
C43 C -0.1744(2) -0.1259(2) 0.43060(14) 0.0197(7) Uani 1 d . .
H43A H -0.1319 -0.0966 0.4646 0.024 Uiso 1 calc . .
H43B H -0.1893 -0.1774 0.4475 0.024 Uiso 1 calc . .
C44 C -0.3656(2) -0.2248(2) 0.28862(15) 0.0223(7) Uani 1 d . .
H44A H -0.3835 -0.2821 0.2899 0.027 Uiso 1 calc F 1
H44B H -0.4114 -0.1964 0.2561 0.027 Uiso 1 calc F 1
C45 C -0.3540(2) -0.1847(2) 0.35079(16) 0.0237(7) Uani 1 d . .
H45A H -0.411 -0.1809 0.3592 0.028 Uiso 1 calc . .
H45B H -0.3136 -0.217 0.384 0.028 Uiso 1 calc . .
C46 C -0.22901(18) -0.0383(2) 0.21012(14) 0.0165(6) Uani 1 d . .
H46A H -0.1869 -0.0838 0.2164 0.02 Uiso 1 calc . .
H46B H -0.2078 -0.0014 0.2459 0.02 Uiso 1 calc . .
C47 C -0.2262(2) 0.00745(19) 0.15305(14) 0.0154(6) Uani 1 d . .
C48 C -0.2963(2) 0.0138(2) 0.09912(15) 0.0215(7) Uani 1 d . .
H48 H -0.3499 -0.013 0.096 0.026 Uiso 1 calc . .
C49 C -0.2874(2) 0.0592(2) 0.05038(15) 0.0231(7) Uani 1 d . .
H49 H -0.334 0.0625 0.013 0.028 Uiso 1 calc . .
C50 C -0.2102(2) 0.0997(2) 0.05651(14) 0.0190(6) Uani 1 d . .
H50 H -0.2033 0.1326 0.024 0.023 Uiso 1 calc . .
C51 C -0.14259(19) 0.09154(18) 0.11110(13) 0.0136(6) Uani 1 d . .
C52 C -0.05781(19) 0.13801(18) 0.12260(14) 0.0134(6) Uani 1 d . .
N1 N 0.06546(16) 0.16235(15) 0.31694(11) 0.0151(5) Uani 1 d . .
N2 N 0.22620(18) 0.25896(18) 0.25209(15) 0.0277(7) Uani 1 d . .
N3 N 0.22966(18) 0.24441(18) 0.11480(16) 0.0277(7) Uani 1 d G 1
H3A H 0.2327(2) 0.2149(13) 0.1501(15) 0.033 Uiso 1 calc G 1
N4 N 0.21906(16) 0.07246(16) 0.11815(13) 0.0188(6) Uani 1 d . .
N5 N 0.36230(18) 0.18724(19) 0.21057(15) 0.0295(7) Uani 1 d . .
N6 N 0.04235(15) -0.04353(15) 0.15603(11) 0.0128(5) Uani 1 d . .
N7 N 0.05340(15) -0.03098(15) 0.36023(11) 0.0119(5) Uani 1 d . .
N8 N -0.13378(16) -0.14404(15) 0.38278(12) 0.0150(5) Uani 1 d . .
N9 N -0.27951(17) -0.22043(16) 0.27488(12) 0.0170(5) Uani 1 d H 1
H9 H -0.2531(11) -0.1734(19) 0.2919(7) 0.02 Uiso 1 calc H 1
N10 N -0.31231(15) -0.07124(16) 0.21128(12) 0.0156(5) Uani 1 d . .
N11 N -0.31824(16) -0.10352(16) 0.34855(12) 0.0179(5) Uani 1 d . .
N12 N -0.14938(15) 0.04511(14) 0.15842(11) 0.0128(5) Uani 1 d . .
O1 O -0.08780(13) 0.08856(13) 0.29907(9) 0.0142(4) Uani 1 d . .
O2 O -0.09623(15) 0.12822(14) 0.39127(10) 0.0234(5) Uani 1 d . .
O3 O -0.04007(13) -0.10039(13) 0.23346(9) 0.0147(4) Uani 1 d . .
O4 O -0.09496(15) -0.20521(15) 0.17346(11) 0.0265(6) Uani 1 d . .
O5 O 0.14909(13) 0.00747(13) 0.28592(9) 0.0153(4) Uani 1 d . .
O6 O 0.26912(15) 0.02425(16) 0.36504(11) 0.0277(6) Uani 1 d . .
O7 O -0.00607(13) 0.13388(12) 0.17772(9) 0.0130(4) Uani 1 d . .
O8 O -0.04454(14) 0.17817(14) 0.08062(10) 0.0193(5) Uani 1 d . .
Cl1 Cl 0.05731(7) -0.37668(6) 0.46398(6) 0.0462(3) Uani 1 d . .
O9 O -0.48261(19) 0.0609(2) -0.07196(14) 0.0378(7) Uani 1 d . .
H91 H -0.464(3) 0.014(3) -0.064(2) 0.057 Uiso 1 d . .
H92 H -0.498(3) 0.078(3) -0.047(2) 0.057 Uiso 1 d . .
O10 O -0.1701(2) 0.24248(19) 0.45321(16) 0.0465(8) Uani 1 d . .
H101 H -0.137(3) 0.275(2) 0.4799(19) 0.07 Uiso 1 d . .
H102 H -0.132(2) 0.211(2) 0.445(2) 0.07 Uiso 1 d . .
O11 O -0.1643(2) -0.3177(3) 0.0787(2) 0.0734(12) Uani 1 d . .
H111 H -0.214(3) -0.290(3) 0.063(3) 0.11 Uiso 1 d . .
H112 H -0.144(4) -0.290(3) 0.1122(17) 0.11 Uiso 1 d . .
O12 O -0.1740(3) 0.2855(4) -0.0075(3) 0.081(2) Uani 0.68 d . .
H121 H -0.151(3) 0.322(2) -0.0257(17) 0.121 Uiso 0.68 d . .
H122 H -0.128 0.2693 0.02 0.121 Uiso 0.68 d . .
O13 O 0.0717(4) 0.4161(4) -0.0242(2) 0.0904(17) Uani 0.82 d . .
H131 H 0.098(4) 0.390(5) -0.045(3) 0.136 Uiso 0.82 d . .
H132 H 0.0149(18) 0.412(6) -0.047(3) 0.136 Uiso 0.82 d . .
O14 O -0.1046(3) 0.4283(4) -0.0283(2) 0.0423(14) Uani 0.5 d . .
H142 H -0.1055 0.456 0.004 0.063 Uiso 0.5 d . .
H141 H -0.1571 0.4338 -0.0536 0.063 Uiso 0.5 d . .
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'
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'
Cl Cl 0.1484 0.1585 '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_publ_flag
O5 Gd1 O3 96.54(7) y
O5 Gd1 O7 103.63(7) y
O3 Gd1 O7 129.98(7) y
O5 Gd1 O1 128.04(7) y
O3 Gd1 O1 104.53(7) y
O7 Gd1 O1 98.05(7) y
O5 Gd1 N7 65.37(7) y
O3 Gd1 N7 75.88(7) y
O7 Gd1 N7 153.95(7) y
O1 Gd1 N7 74.56(7) y
O5 Gd1 N1 76.10(7) y
O3 Gd1 N1 154.05(8) y
O7 Gd1 N1 75.87(7) y
O1 Gd1 N1 64.30(7) y
N7 Gd1 N1 78.48(8) y
O5 Gd1 N6 75.64(7) y
O3 Gd1 N6 64.49(7) y
O7 Gd1 N6 76.89(7) y
O1 Gd1 N6 156.02(7) y
N7 Gd1 N6 119.59(7) y
N1 Gd1 N6 134.35(8) y
O5 Gd1 N12 154.14(7) y
O3 Gd1 N12 78.35(7) y
O7 Gd1 N12 63.78(7) y
O1 Gd1 N12 77.45(7) y
N7 Gd1 N12 135.31(7) y
N1 Gd1 N12 118.70(7) y
N6 Gd1 N12 79.36(7) y
O2 C1 O1 125.0(3) ?
O2 C1 C2 119.4(3) ?
O1 C1 C2 115.6(3) ?
N1 C2 C3 123.4(3) ?
N1 C2 C1 115.7(3) ?
C3 C2 C1 120.8(3) ?
C4 C3 C2 118.1(3) ?
C4 C3 H3 120.9 ?
C2 C3 H3 120.9 ?
C5 C4 C3 119.1(3) ?
C5 C4 H4 120.5 ?
C3 C4 H4 120.5 ?
C4 C5 C6 120.0(3) ?
C4 C5 H5 120 ?
C6 C5 H5 120 ?
N1 C6 C5 120.9(3) ?
N1 C6 C7 116.1(3) ?
C5 C6 C7 123.0(3) ?
N2 C7 C6 117.5(3) ?
N2 C7 H7A 107.9 ?
C6 C7 H7A 107.9 ?
N2 C7 H7B 107.9 ?
C6 C7 H7B 107.9 ?
H7A C7 H7B 107.2 ?
N2 C8 C9 111.8(3) ?
N2 C8 H8A 109.2 ?
C9 C8 H8A 109.2 ?
N2 C8 H8B 109.2 ?
C9 C8 H8B 109.2 ?
H8A C8 H8B 107.9 ?
C10 C9 C8 112.1(3) ?
C10 C9 H9A 109.2 ?
C8 C9 H9A 109.2 ?
C10 C9 H9B 109.2 ?
C8 C9 H9B 109.2 ?
H9A C9 H9B 107.9 ?
N3 C10 C9 114.4(3) ?
N3 C10 H10A 108.7 ?
C9 C10 H10A 108.7 ?
N3 C10 H10B 108.7 ?
C9 C10 H10B 108.7 ?
H10A C10 H10B 107.6 ?
N3 C11 C12 113.0(3) ?
N3 C11 H11A 109 ?
C12 C11 H11A 109 ?
N3 C11 H11B 109 ?
C12 C11 H11B 109 ?
H11A C11 H11B 107.8 ?
N4 C12 C11 111.6(3) ?
N4 C12 H12A 109.3 ?
C11 C12 H12A 109.3 ?
N4 C12 H12B 109.3 ?
C11 C12 H12B 109.3 ?
H12A C12 H12B 108 ?
N4 C13 C14 113.1(3) ?
N4 C13 H13A 109 ?
C14 C13 H13A 109 ?
N4 C13 H13B 109 ?
C14 C13 H13B 109 ?
H13A C13 H13B 107.8 ?
C13 C14 C15 113.9(3) ?
C13 C14 H14A 108.8 ?
C15 C14 H14A 108.8 ?
C13 C14 H14B 108.8 ?
C15 C14 H14B 108.8 ?
H14A C14 H14B 107.7 ?
N5 C15 C14 114.2(3) ?
N5 C15 H15A 108.7 ?
C14 C15 H15A 108.7 ?
N5 C15 H15B 108.7 ?
C14 C15 H15B 108.7 ?
H15A C15 H15B 107.6 ?
N5 C16 C17 113.2(3) ?
N5 C16 H16A 108.9 ?
C17 C16 H16A 108.9 ?
N5 C16 H16B 108.9 ?
C17 C16 H16B 108.9 ?
H16A C16 H16B 107.8 ?
N2 C17 C16 112.0(3) ?
N2 C17 H17A 109.2 ?
C16 C17 H17A 109.2 ?
N2 C17 H17B 109.2 ?
C16 C17 H17B 109.2 ?
H17A C17 H17B 107.9 ?
N5 C18 C19 107.8(3) ?
N5 C18 H18A 110.1 ?
C19 C18 H18A 110.1 ?
N5 C18 H18B 110.1 ?
C19 C18 H18B 110.1 ?
H18A C18 H18B 108.5 ?
N3 C19 C18 107.1(3) ?
N3 C19 H19A 110.3 ?
C18 C19 H19A 110.3 ?
N3 C19 H19B 110.3 ?
C18 C19 H19B 110.3 ?
H19A C19 H19B 108.5 ?
N4 C20 C21 117.9(3) ?
N4 C20 H20A 107.8 ?
C21 C20 H20A 107.8 ?
N4 C20 H20B 107.8 ?
C21 C20 H20B 107.8 ?
H20A C20 H20B 107.2 ?
N6 C21 C22 120.8(3) ?
N6 C21 C20 116.0(3) ?
C22 C21 C20 123.1(3) ?
C23 C22 C21 120.0(3) ?
C23 C22 H22 120 ?
C21 C22 H22 120 ?
C22 C23 C24 119.2(3) ?
C22 C23 H23 120.4 ?
C24 C23 H23 120.4 ?
C25 C24 C23 118.1(3) ?
C25 C24 H24 121 ?
C23 C24 H24 121 ?
N6 C25 C24 123.4(3) ?
N6 C25 C26 116.3(3) ?
C24 C25 C26 120.2(3) ?
O4 C26 O3 124.1(3) ?
O4 C26 C25 120.2(3) ?
O3 C26 C25 115.6(3) ?
O6 C27 O5 125.1(3) ?
O6 C27 C28 119.2(3) ?
O5 C27 C28 115.7(3) ?
N7 C28 C29 122.3(3) ?
N7 C28 C27 116.1(3) ?
C29 C28 C27 121.5(3) ?
C28 C29 C30 118.7(3) ?
C28 C29 H29 120.6 ?
C30 C29 H29 120.6 ?
C31 C30 C29 119.4(3) ?
C31 C30 H30 120.3 ?
C29 C30 H30 120.3 ?
C30 C31 C32 119.6(3) ?
C30 C31 H31 120.2 ?
C32 C31 H31 120.2 ?
N7 C32 C31 120.9(3) ?
N7 C32 C33 116.2(2) ?
C31 C32 C33 122.8(3) ?
N8 C33 C32 118.4(2) ?
N8 C33 H33A 107.7 ?
C32 C33 H33A 107.7 ?
N8 C33 H33B 107.7 ?
C32 C33 H33B 107.7 ?
H33A C33 H33B 107.1 ?
N8 C34 C35 111.6(3) ?
N8 C34 H34A 109.3 ?
C35 C34 H34A 109.3 ?
N8 C34 H34B 109.3 ?
C35 C34 H34B 109.3 ?
H34A C34 H34B 108 ?
C36 C35 C34 112.9(3) ?
C36 C35 H35A 109 ?
C34 C35 H35A 109 ?
C36 C35 H35B 109 ?
C34 C35 H35B 109 ?
H35A C35 H35B 107.8 ?
N9 C36 C35 113.9(3) ?
N9 C36 H36A 108.8 ?
C35 C36 H36A 108.8 ?
N9 C36 H36B 108.8 ?
C35 C36 H36B 108.8 ?
H36A C36 H36B 107.7 ?
N9 C37 C38 113.0(3) ?
N9 C37 H37A 109 ?
C38 C37 H37A 109 ?
N9 C37 H37B 109 ?
C38 C37 H37B 109 ?
H37A C37 H37B 107.8 ?
N10 C38 C37 110.2(2) ?
N10 C38 H38A 109.6 ?
C37 C38 H38A 109.6 ?
N10 C38 H38B 109.6 ?
C37 C38 H38B 109.6 ?
H38A C38 H38B 108.1 ?
N10 C39 C40 112.0(3) ?
N10 C39 H39A 109.2 ?
C40 C39 H39A 109.2 ?
N10 C39 H39B 109.2 ?
C40 C39 H39B 109.2 ?
H39A C39 H39B 107.9 ?
C39 C40 C41 113.8(3) ?
C39 C40 H40A 108.8 ?
C41 C40 H40A 108.8 ?
C39 C40 H40B 108.8 ?
C41 C40 H40B 108.8 ?
H40A C40 H40B 107.7 ?
N11 C41 C40 113.7(3) ?
N11 C41 H41A 108.8 ?
C40 C41 H41A 108.8 ?
N11 C41 H41B 108.8 ?
C40 C41 H41B 108.8 ?
H41A C41 H41B 107.7 ?
N11 C42 C43 114.1(3) ?
N11 C42 H42A 108.7 ?
C43 C42 H42A 108.7 ?
N11 C42 H42B 108.7 ?
C43 C42 H42B 108.7 ?
H42A C42 H42B 107.6 ?
N8 C43 C42 112.9(3) ?
N8 C43 H43A 109 ?
C42 C43 H43A 109 ?
N8 C43 H43B 109 ?
C42 C43 H43B 109 ?
H43A C43 H43B 107.8 ?
N9 C44 C45 107.9(3) ?
N9 C44 H44A 110.1 ?
C45 C44 H44A 110.1 ?
N9 C44 H44B 110.1 ?
C45 C44 H44B 110.1 ?
H44A C44 H44B 108.4 ?
N11 C45 C44 107.8(3) ?
N11 C45 H45A 110.1 ?
C44 C45 H45A 110.1 ?
N11 C45 H45B 110.1 ?
C44 C45 H45B 110.1 ?
H45A C45 H45B 108.5 ?
N10 C46 C47 117.8(2) ?
N10 C46 H46A 107.8 ?
C47 C46 H46A 107.8 ?
N10 C46 H46B 107.8 ?
C47 C46 H46B 107.8 ?
H46A C46 H46B 107.2 ?
N12 C47 C48 121.1(3) ?
N12 C47 C46 114.3(3) ?
C48 C47 C46 124.5(3) ?
C49 C48 C47 119.7(3) ?
C49 C48 H48 120.2 ?
C47 C48 H48 120.2 ?
C50 C49 C48 119.2(3) ?
C50 C49 H49 120.4 ?
C48 C49 H49 120.4 ?
C49 C50 C51 118.8(3) ?
C49 C50 H50 120.6 ?
C51 C50 H50 120.6 ?
N12 C51 C50 122.6(3) ?
N12 C51 C52 115.6(2) ?
C50 C51 C52 121.7(3) ?
O8 C52 O7 125.1(3) ?
O8 C52 C51 119.6(3) ?
O7 C52 C51 115.3(3) ?
C6 N1 C2 118.4(3) ?
C6 N1 Gd1 129.8(2) ?
C2 N1 Gd1 111.45(19) ?
C7 N2 C17 117.1(3) ?
C7 N2 C8 114.5(3) ?
C17 N2 C8 118.6(3) ?
C11 N3 C19 113.1(3) ?
C11 N3 C10 110.7(3) ?
C19 N3 C10 111.1(3) ?
C11 N3 H3A 107.2 ?
C19 N3 H3A 107.2 ?
C10 N3 H3A 107.2 ?
C12 N4 C20 117.4(3) ?
C12 N4 C13 119.4(3) ?
C20 N4 C13 115.6(3) ?
C18 N5 C16 114.9(3) ?
C18 N5 C15 111.4(3) ?
C16 N5 C15 111.1(3) ?
C25 N6 C21 118.4(3) ?
C25 N6 Gd1 111.34(18) ?
C21 N6 Gd1 130.01(19) ?
C32 N7 C28 119.0(2) ?
C32 N7 Gd1 130.24(18) ?
C28 N7 Gd1 110.16(18) ?
C33 N8 C43 117.2(2) ?
C33 N8 C34 114.9(2) ?
C43 N8 C34 117.6(2) ?
C37 N9 C36 110.6(2) ?
C37 N9 C44 114.0(2) ?
C36 N9 C44 111.1(2) ?
C37 N9 H9 106.9 ?
C36 N9 H9 106.9 ?
C44 N9 H9 106.9 ?
C38 N10 C46 115.5(2) ?
C38 N10 C39 120.2(2) ?
C46 N10 C39 114.3(3) ?
C45 N11 C41 112.8(3) ?
C45 N11 C42 115.2(3) ?
C41 N11 C42 110.4(3) ?
C51 N12 C47 118.5(3) ?
C51 N12 Gd1 112.25(18) ?
C47 N12 Gd1 129.05(19) ?
C1 O1 Gd1 123.54(18) ?
C26 O3 Gd1 127.5(2) ?
C27 O5 Gd1 123.69(18) ?
C52 O7 Gd1 127.54(19) ?
H91 O9 H92 111(5) ?
H101 O10 H102 102(3) ?
H111 O11 H112 98(4) ?
H121 O12 H122 99(3) ?
H131 O13 H132 102(4) ?
H142 O14 H141 104.2(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Gd1 O5 2.280(2) y
Gd1 O3 2.287(2) y
Gd1 O7 2.292(2) y
Gd1 O1 2.305(2) y
Gd1 N7 2.643(2) y
Gd1 N1 2.664(3) y
Gd1 N6 2.674(2) y
Gd1 N12 2.681(2) y
C1 O2 1.236(4) ?
C1 O1 1.286(4) ?
C1 C2 1.511(4) ?
C2 N1 1.348(4) ?
C2 C3 1.384(4) ?
C3 C4 1.381(5) ?
C3 H3 0.95 ?
C4 C5 1.381(5) ?
C4 H4 0.95 ?
C5 C6 1.395(5) ?
C5 H5 0.95 ?
C6 N1 1.345(4) ?
C6 C7 1.522(5) ?
C7 N2 1.448(4) ?
C7 H7A 0.99 ?
C7 H7B 0.99 ?
C8 N2 1.460(5) ?
C8 C9 1.541(6) ?
C8 H8A 0.99 ?
C8 H8B 0.99 ?
C9 C10 1.526(5) ?
C9 H9A 0.99 ?
C9 H9B 0.99 ?
C10 N3 1.514(5) ?
C10 H10A 0.99 ?
C10 H10B 0.99 ?
C11 N3 1.495(5) ?
C11 C12 1.527(5) ?
C11 H11A 0.99 ?
C11 H11B 0.99 ?
C12 N4 1.447(4) ?
C12 H12A 0.99 ?
C12 H12B 0.99 ?
C13 N4 1.465(4) ?
C13 C14 1.526(5) ?
C13 H13A 0.99 ?
C13 H13B 0.99 ?
C14 C15 1.536(5) ?
C14 H14A 0.99 ?
C14 H14B 0.99 ?
C15 N5 1.470(5) ?
C15 H15A 0.99 ?
C15 H15B 0.99 ?
C16 N5 1.469(5) ?
C16 C17 1.534(5) ?
C16 H16A 0.99 ?
C16 H16B 0.99 ?
C17 N2 1.453(4) ?
C17 H17A 0.99 ?
C17 H17B 0.99 ?
C18 N5 1.463(5) ?
C18 C19 1.521(6) ?
C18 H18A 0.99 ?
C18 H18B 0.99 ?
C19 N3 1.504(4) ?
C19 H19A 0.99 ?
C19 H19B 0.99 ?
C20 N4 1.449(4) ?
C20 C21 1.511(4) ?
C20 H20A 0.99 ?
C20 H20B 0.99 ?
C21 N6 1.354(4) ?
C21 C22 1.394(4) ?
C22 C23 1.375(5) ?
C22 H22 0.95 ?
C23 C24 1.388(5) ?
C23 H23 0.95 ?
C24 C25 1.380(4) ?
C24 H24 0.95 ?
C25 N6 1.347(4) ?
C25 C26 1.517(4) ?
C26 O4 1.230(4) ?
C26 O3 1.275(4) ?
C27 O6 1.224(4) ?
C27 O5 1.280(4) ?
C27 C28 1.519(4) ?
C28 N7 1.355(4) ?
C28 C29 1.384(4) ?
C29 C30 1.384(4) ?
C29 H29 0.95 ?
C30 C31 1.378(4) ?
C30 H30 0.95 ?
C31 C32 1.400(4) ?
C31 H31 0.95 ?
C32 N7 1.349(4) ?
C32 C33 1.529(4) ?
C33 N8 1.451(4) ?
C33 H33A 0.99 ?
C33 H33B 0.99 ?
C34 N8 1.467(4) ?
C34 C35 1.528(4) ?
C34 H34A 0.99 ?
C34 H34B 0.99 ?
C35 C36 1.521(4) ?
C35 H35A 0.99 ?
C35 H35B 0.99 ?
C36 N9 1.505(4) ?
C36 H36A 0.99 ?
C36 H36B 0.99 ?
C37 N9 1.496(4) ?
C37 C38 1.528(5) ?
C37 H37A 0.99 ?
C37 H37B 0.99 ?
C38 N10 1.448(4) ?
C38 H38A 0.99 ?
C38 H38B 0.99 ?
C39 N10 1.469(4) ?
C39 C40 1.522(5) ?
C39 H39A 0.99 ?
C39 H39B 0.99 ?
C40 C41 1.523(5) ?
C40 H40A 0.99 ?
C40 H40B 0.99 ?
C41 N11 1.476(4) ?
C41 H41A 0.99 ?
C41 H41B 0.99 ?
C42 N11 1.476(4) ?
C42 C43 1.527(4) ?
C42 H42A 0.99 ?
C42 H42B 0.99 ?
C43 N8 1.456(4) ?
C43 H43A 0.99 ?
C43 H43B 0.99 ?
C44 N9 1.505(4) ?
C44 C45 1.521(5) ?
C44 H44A 0.99 ?
C44 H44B 0.99 ?
C45 N11 1.462(4) ?
C45 H45A 0.99 ?
C45 H45B 0.99 ?
C46 N10 1.449(4) ?
C46 C47 1.513(4) ?
C46 H46A 0.99 ?
C46 H46B 0.99 ?
C47 N12 1.352(4) ?
C47 C48 1.397(4) ?
C48 C49 1.379(5) ?
C48 H48 0.95 ?
C49 C50 1.376(4) ?
C49 H49 0.95 ?
C50 C51 1.388(4) ?
C50 H50 0.95 ?
C51 N12 1.351(4) ?
C51 C52 1.513(4) ?
C52 O8 1.231(3) ?
C52 O7 1.280(3) ?
N3 H3A 0.93(4) ?
N9 H9 0.91(4) ?
O9 H91 0.84(5) ?
O9 H92 0.74(5) ?
O10 H101 0.864(19) ?
O10 H102 0.864(19) ?
O11 H111 0.901(19) ?
O11 H112 0.860(19) ?
O12 H121 0.878(14) ?
O12 H122 0.855(5) ?
O13 H131 0.84(2) ?
O13 H132 0.91(2) ?
O14 H142 0.869(6) ?
O14 H141 0.871(5) ?
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
C7 H7A O5 0.99 2.57 3.130(4) 115.7 .
C7 H7B O7 0.99 2.3 3.217(4) 153.6 .
C10 H10A O13 0.99 2.63 3.619(8) 173.5 .
C10 H10B O6 0.99 2.65 3.308(5) 124 2
C11 H11B O8 0.99 2.63 3.609(4) 169.5 .
C15 H15B Cl1 0.99 2.97 3.956(4) 171.6 2
C19 H19B Cl1 0.99 2.72 3.625(4) 151.9 2
C20 H20A O7 0.99 2.37 3.089(4) 128.8 .
C20 H20B O5 0.99 2.46 3.320(4) 145.7 .
C33 H33A O1 0.99 2.58 3.092(4) 112.4 .
C33 H33A O2 0.99 2.64 3.466(4) 140.5 .
C33 H33B O3 0.99 2.36 3.270(4) 152.9 .
C37 H37A O2 0.99 2.57 3.535(4) 163.7 2_445
C37 H37B O4 0.99 2.43 3.413(4) 171.2 .
C44 H44A O7 0.99 2.52 3.345(4) 140 2_445
C46 H46A O3 0.99 2.29 3.089(4) 137.6 .
C46 H46B O1 0.99 2.44 3.293(4) 143.6 .
N3 H3A N2 0.93 2.46 3.146(5) 130.9 .
N3 H3A N5 0.93 2.17 2.716(4) 116.8 .
N9 H9 N8 0.91 2.41 3.103(4) 133.1 .
N9 H9 N11 0.91 2.21 2.743(4) 116.7 .
O9 H91 Cl1 0.84(5) 2.34(5) 3.160(4) 167(5) 4
O9 H92 Cl1 0.74(5) 2.47(5) 3.205(3) 174(6) 2_455
O10 H101 Cl1 0.864(19) 2.25(2) 3.109(3) 170(5) 3_556
O10 H102 O2 0.864(19) 2.03(3) 2.816(4) 152(4) .
O11 H111 O10 0.901(19) 1.86(3) 2.722(5) 160(7) 2_445
O11 H112 O4 0.860(19) 1.97(3) 2.806(4) 165(6) .
O12 H121 O14 0.878(14) 1.904(19) 2.704(9) 151(4) .
O12 H122 O8 0.855(5) 2.200(2) 2.994(6) 154.4(4) .
O13 H131 O11 0.84(2) 1.90(3) 2.735(6) 168(9) 3
O13 H132 O14 0.91(2) 2.11(6) 2.808(8) 133(7) .
O14 H142 O13 0.869(6) 2.190(6) 2.811(8) 128.2(4) 3_565
O14 H141 O6 0.871(5) 1.996(2) 2.766(6) 146.7(4) 4_565
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 170.6(3)
O1 C1 C2 N1 -11.1(4)
O2 C1 C2 C3 -13.0(5)
O1 C1 C2 C3 165.3(3)
N1 C2 C3 C4 1.5(5)
C1 C2 C3 C4 -174.7(3)
C2 C3 C4 C5 -0.2(6)
C3 C4 C5 C6 -0.9(7)
C4 C5 C6 N1 0.6(6)
C4 C5 C6 C7 179.0(4)
N1 C6 C7 N2 153.8(3)
C5 C6 C7 N2 -24.6(5)
N2 C8 C9 C10 -65.5(4)
C8 C9 C10 N3 84.6(4)
N3 C11 C12 N4 44.9(4)
N4 C13 C14 C15 -68.9(4)
C13 C14 C15 N5 83.7(4)
N5 C16 C17 N2 48.6(5)
N5 C18 C19 N3 52.3(4)
N4 C20 C21 N6 165.3(3)
N4 C20 C21 C22 -12.5(5)
N6 C21 C22 C23 0.7(5)
C20 C21 C22 C23 178.4(3)
C21 C22 C23 C24 -2.7(5)
C22 C23 C24 C25 1.8(5)
C23 C24 C25 N6 1.0(5)
C23 C24 C25 C26 -174.5(3)
N6 C25 C26 O4 179.3(3)
C24 C25 C26 O4 -4.9(5)
N6 C25 C26 O3 -2.1(4)
C24 C25 C26 O3 173.7(3)
O6 C27 C28 N7 175.8(3)
O5 C27 C28 N7 -7.0(4)
O6 C27 C28 C29 -7.6(5)
O5 C27 C28 C29 169.6(3)
N7 C28 C29 C30 1.6(5)
C27 C28 C29 C30 -174.8(3)
C28 C29 C30 C31 0.3(5)
C29 C30 C31 C32 -1.1(5)
C30 C31 C32 N7 0.0(5)
C30 C31 C32 C33 179.1(3)
N7 C32 C33 N8 148.9(3)
C31 C32 C33 N8 -30.2(4)
N8 C34 C35 C36 -64.0(3)
C34 C35 C36 N9 83.4(3)
N9 C37 C38 N10 45.6(3)
N10 C39 C40 C41 -72.7(3)
C39 C40 C41 N11 82.4(3)
N11 C42 C43 N8 47.0(4)
N9 C44 C45 N11 53.5(3)
N10 C46 C47 N12 171.9(3)
N10 C46 C47 C48 -6.3(5)
N12 C47 C48 C49 0.0(5)
C46 C47 C48 C49 178.0(3)
C47 C48 C49 C50 -2.1(5)
C48 C49 C50 C51 1.9(5)
C49 C50 C51 N12 0.3(5)
C49 C50 C51 C52 -176.4(3)
N12 C51 C52 O8 176.0(3)
C50 C51 C52 O8 -7.1(4)
N12 C51 C52 O7 -6.4(4)
C50 C51 C52 O7 170.5(3)
C5 C6 N1 C2 0.6(5)
C7 C6 N1 C2 -177.8(3)
C5 C6 N1 Gd1 -172.3(3)
C7 C6 N1 Gd1 9.3(4)
C3 C2 N1 C6 -1.7(5)
C1 C2 N1 C6 174.6(3)
C3 C2 N1 Gd1 172.5(3)
C1 C2 N1 Gd1 -11.2(3)
C6 C7 N2 C17 86.3(4)
C6 C7 N2 C8 -59.1(4)
C16 C17 N2 C7 70.9(4)
C16 C17 N2 C8 -145.2(4)
C9 C8 N2 C7 -86.9(4)
C9 C8 N2 C17 128.3(4)
C12 C11 N3 C19 63.9(4)
C12 C11 N3 C10 -170.7(3)
C18 C19 N3 C11 -151.1(3)
C18 C19 N3 C10 83.7(4)
C9 C10 N3 C11 84.7(4)
C9 C10 N3 C19 -148.8(4)
C11 C12 N4 C20 70.9(4)
C11 C12 N4 C13 -140.7(3)
C21 C20 N4 C12 80.6(4)
C21 C20 N4 C13 -69.0(4)
C14 C13 N4 C12 129.7(3)
C14 C13 N4 C20 -81.4(4)
C19 C18 N5 C16 -148.4(3)
C19 C18 N5 C15 84.3(4)
C17 C16 N5 C18 62.0(4)
C17 C16 N5 C15 -170.5(3)
C14 C15 N5 C18 -144.6(3)
C14 C15 N5 C16 86.0(4)
C24 C25 N6 C21 -3.0(4)
C26 C25 N6 C21 172.7(3)
C24 C25 N6 Gd1 171.7(3)
C26 C25 N6 Gd1 -12.7(3)
C22 C21 N6 C25 2.1(4)
C20 C21 N6 C25 -175.8(3)
C22 C21 N6 Gd1 -171.4(2)
C20 C21 N6 Gd1 10.7(4)
C31 C32 N7 C28 1.9(4)
C33 C32 N7 C28 -177.3(3)
C31 C32 N7 Gd1 -168.1(2)
C33 C32 N7 Gd1 12.7(4)
C29 C28 N7 C32 -2.7(4)
C27 C28 N7 C32 173.9(3)
C29 C28 N7 Gd1 169.2(2)
C27 C28 N7 Gd1 -14.3(3)
C32 C33 N8 C43 89.4(3)
C32 C33 N8 C34 -55.1(4)
C42 C43 N8 C33 71.3(3)
C42 C43 N8 C34 -145.2(3)
C35 C34 N8 C33 -87.5(3)
C35 C34 N8 C43 128.3(3)
C38 C37 N9 C36 -174.5(2)
C38 C37 N9 C44 59.5(3)
C35 C36 N9 C37 82.7(3)
C35 C36 N9 C44 -149.6(3)
C45 C44 N9 C37 -150.7(3)
C45 C44 N9 C36 83.5(3)
C37 C38 N10 C46 74.8(3)
C37 C38 N10 C39 -141.5(3)
C47 C46 N10 C38 76.1(4)
C47 C46 N10 C39 -69.7(4)
C40 C39 N10 C38 134.9(3)
C40 C39 N10 C46 -81.1(3)
C44 C45 N11 C41 86.3(3)
C44 C45 N11 C42 -145.7(3)
C40 C41 N11 C45 -141.1(3)
C40 C41 N11 C42 88.4(3)
C43 C42 N11 C45 62.3(3)
C43 C42 N11 C41 -168.4(3)
C50 C51 N12 C47 -2.3(4)
C52 C51 N12 C47 174.5(3)
C50 C51 N12 Gd1 172.8(2)
C52 C51 N12 Gd1 -10.3(3)
C48 C47 N12 C51 2.2(4)
C46 C47 N12 C51 -176.0(3)
C48 C47 N12 Gd1 -172.0(2)
C46 C47 N12 Gd1 9.8(4)
O2 C1 O1 Gd1 -147.5(2)
C2 C1 O1 Gd1 34.3(3)
O4 C26 O3 Gd1 -160.0(2)
C25 C26 O3 Gd1 21.5(4)
O6 C27 O5 Gd1 -151.7(3)
C28 C27 O5 Gd1 31.2(4)
O8 C52 O7 Gd1 -156.6(2)
C51 C52 O7 Gd1 26.0(3)
