#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:34:25 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/83/4348369.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_4348369
loop_
_publ_author_name
'Pal, Tapan K.'
'De, Dinesh'
'Neogi, Subhadip'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Guest dependent reversible single-crystal to single-crystal structural
 transformation in a flexible Gd(iii)-coordination polymer
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              395
_journal_paper_doi               10.1039/C4QI00193A
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C73 H73 Cl Gd2 N20 O45'
_chemical_formula_sum            'C73 H73 Cl Gd2 N20 O45'
_chemical_formula_weight         2300.46
_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_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-01 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 102.075(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.137(5)
_cell_length_b                   30.227(5)
_cell_length_c                   23.326(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      1.87
_cell_volume                     9058(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61950
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_T_max  0.7963
_exptl_absorpt_correction_T_min  0.7520
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.142
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1262
_refine_ls_number_reflns         16840
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²+48.6684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                13790
_reflns_number_total             16840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00193a2.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4348369
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Gd1 Gd 0.649697(18) 0.270181(7) -0.228565(10) 0.01218(7) Uani 1 1 d .
Gd2 Gd 0.349247(18) 0.245125(7) -0.300849(10) 0.01176(7) Uani 1 1 d .
C1 C 0.5089(4) 0.24441(16) -0.3711(2) 0.0160(10) Uani 1 1 d .
C2 C 0.5891(4) 0.24237(17) -0.4092(2) 0.0180(11) Uani 1 1 d .
C3 C 0.6739(4) 0.27051(17) -0.3992(2) 0.0193(11) Uani 1 1 d .
H3 H 0.6831 0.2908 -0.3685 0.023 Uiso 1 1 calc R
C4 C 0.7445(4) 0.26807(18) -0.4354(2) 0.0207(11) Uani 1 1 d .
C5 C 0.7347(4) 0.23883(17) -0.4823(2) 0.0192(11) Uani 1 1 d .
C6 C 0.6469(4) 0.21185(19) -0.4909(2) 0.0252(12) Uani 1 1 d .
C7 C 0.5746(4) 0.21317(18) -0.4558(2) 0.0220(11) Uani 1 1 d .
H7 H 0.5168 0.1946 -0.4634 0.026 Uiso 1 1 calc R
C8 C 0.8053(4) 0.23909(18) -0.5251(2) 0.0210(11) Uani 1 1 d .
C9 C 0.9021(4) 0.21782(18) -0.5155(2) 0.0220(11) Uani 1 1 d .
C10 C 0.9650(4) 0.21743(17) -0.5560(2) 0.0187(11) Uani 1 1 d .
H10 H 1.0306 0.2045 -0.5470 0.022 Uiso 1 1 calc R
C11 C 0.9288(4) 0.23656(16) -0.6103(2) 0.0166(10) Uani 1 1 d .
C12 C 0.8333(4) 0.25760(17) -0.6229(2) 0.0174(10) Uani 1 1 d .
H12 H 0.8087 0.2703 -0.6594 0.021 Uiso 1 1 calc R
C13 C 0.7749(4) 0.25928(18) -0.5798(2) 0.0205(11) Uani 1 1 d .
C14 C 0.9961(4) 0.23453(15) -0.6551(2) 0.0132(10) Uani 1 1 d .
C15 C 0.4574(4) 0.34741(16) -0.2732(2) 0.0169(11) Uani 1 1 d .
C16 C 0.4330(4) 0.39660(16) -0.2711(2) 0.0194(11) Uani 1 1 d .
C17 C 0.5066(4) 0.42559(16) -0.2417(2) 0.0199(11) Uani 1 1 d .
H17 H 0.5732 0.4155 -0.2252 0.024 Uiso 1 1 calc R
C18 C 0.4818(4) 0.46978(17) -0.2368(3) 0.0235(12) Uani 1 1 d .
C19 C 0.3841(4) 0.48737(17) -0.2604(2) 0.0226(12) Uani 1 1 d .
C20 C 0.3121(4) 0.45649(19) -0.2900(3) 0.0288(13) Uani 1 1 d .
C21 C 0.3352(4) 0.41269(19) -0.2956(3) 0.0285(13) Uani 1 1 d .
H21 H 0.2847 0.3937 -0.3160 0.034 Uiso 1 1 calc R
C22 C 0.5415(4) 0.16981(16) -0.2468(2) 0.0173(11) Uani 1 1 d .
C23 C 0.5654(4) 0.12080(16) -0.2431(2) 0.0188(11) Uani 1 1 d .
C24 C 0.4906(4) 0.09056(17) -0.2683(2) 0.0223(12) Uani 1 1 d .
H24 H 0.4240 0.1000 -0.2859 0.027 Uiso 1 1 calc R
C25 C 0.5160(4) 0.04583(17) -0.2669(2) 0.0216(11) Uani 1 1 d .
C26 C 0.6138(4) 0.02937(17) -0.2432(2) 0.0194(11) Uani 1 1 d .
C27 C 0.6887(4) 0.06159(17) -0.2193(2) 0.0219(11) Uani 1 1 d .
C28 C 0.6645(4) 0.10584(17) -0.2183(2) 0.0215(11) Uani 1 1 d .
H28 H 0.7151 0.1259 -0.2008 0.026 Uiso 1 1 calc R
C29 C 0.6405(4) -0.01835(16) -0.2489(2) 0.0186(11) Uani 1 1 d .
C30 C 0.6597(4) -0.03442(17) -0.3014(2) 0.0195(11) Uani 1 1 d .
C31 C 0.6859(4) -0.07787(17) -0.3095(2) 0.0194(11) Uani 1 1 d .
H31 H 0.6980 -0.0871 -0.3456 0.023 Uiso 1 1 calc R
C32 C 0.6942(4) -0.10762(16) -0.2634(2) 0.0179(11) Uani 1 1 d .
C33 C 0.6720(4) -0.09349(17) -0.2106(2) 0.0212(11) Uani 1 1 d .
H33 H 0.6755 -0.1133 -0.1797 0.025 Uiso 1 1 calc R
C34 C 0.6447(4) -0.04981(17) -0.2043(2) 0.0206(11) Uani 1 1 d .
C35 C 0.7306(4) -0.15404(16) -0.2708(2) 0.0168(11) Uani 1 1 d .
C36 C 0.2419(4) 0.16685(16) -0.2851(2) 0.0178(11) Uani 1 1 d .
C37 C 0.2021(4) 0.12144(16) -0.2748(2) 0.0180(11) Uani 1 1 d .
C38 C 0.1841(4) 0.11060(17) -0.2202(2) 0.0208(11) Uani 1 1 d .
H38 H 0.1932 0.1317 -0.1906 0.025 Uiso 1 1 calc R
C39 C 0.1525(4) 0.06826(17) -0.2097(2) 0.0232(12) Uani 1 1 d .
C40 C 0.1437(4) 0.03408(17) -0.2513(2) 0.0212(11) Uani 1 1 d .
C41 C 0.1589(4) 0.04752(17) -0.3057(2) 0.0220(12) Uani 1 1 d .
C42 C 0.1851(4) 0.09021(17) -0.3187(2) 0.0192(11) Uani 1 1 d .
H42 H 0.1912 0.0976 -0.3565 0.023 Uiso 1 1 calc R
C43 C 0.1955(4) 0.27687(19) -0.4326(3) 0.0283(13) Uani 1 1 d .
H43 H 0.2015 0.2515 -0.4541 0.034 Uiso 1 1 calc R
C44 C 0.1179(6) 0.3124(2) -0.5250(3) 0.0460(17) Uani 1 1 d .
H44A H 0.0897 0.3408 -0.5378 0.069 Uiso 1 1 calc R
H44B H 0.0651 0.2902 -0.5360 0.069 Uiso 1 1 calc R
H44C H 0.1756 0.3059 -0.5429 0.069 Uiso 1 1 calc R
C45 C 0.1371(7) 0.3528(2) -0.4297(4) 0.064(2) Uani 1 1 d .
H45A H 0.1061 0.3751 -0.4572 0.097 Uiso 1 1 calc R
H45B H 0.2029 0.3632 -0.4079 0.097 Uiso 1 1 calc R
H45C H 0.0919 0.3466 -0.4033 0.097 Uiso 1 1 calc R
C46 C 0.2042(5) 0.31265(19) -0.2358(3) 0.0296(13) Uani 1 1 d .
H46 H 0.2637 0.3272 -0.2162 0.035 Uiso 1 1 calc R
C47 C 0.1064(7) 0.3726(3) -0.2063(4) 0.059(2) Uani 1 1 d .
H47A H 0.0340 0.3802 -0.2117 0.089 Uiso 1 1 calc R
H47B H 0.1425 0.3955 -0.2226 0.089 Uiso 1 1 calc R
H47C H 0.1358 0.3697 -0.1652 0.089 Uiso 1 1 calc R
C48 C 0.8265(6) 0.2099(3) -0.2780(3) 0.051(2) Uani 1 1 d .
H48 H 0.8778 0.2272 -0.2550 0.061 Uiso 1 1 calc R
C49 C 0.9585(8) 0.1563(4) -0.2856(4) 0.095(4) Uani 1 1 d D
H49A H 0.9595 0.1284 -0.3051 0.143 Uiso 1 1 calc R
H49B H 0.9824 0.1523 -0.2442 0.143 Uiso 1 1 calc R
H49C H 1.0034 0.1768 -0.2998 0.143 Uiso 1 1 calc R
C50 C 0.7781(8) 0.1435(3) -0.3333(4) 0.072(3) Uani 1 1 d .
H50A H 0.8106 0.1173 -0.3445 0.108 Uiso 1 1 calc R
H50B H 0.7444 0.1592 -0.3678 0.108 Uiso 1 1 calc R
H50C H 0.7275 0.1353 -0.3109 0.108 Uiso 1 1 calc R
C51 C 0.8209(4) 0.23954(19) -0.1098(3) 0.0261(12) Uani 1 1 d .
H51 H 0.8045 0.2640 -0.0892 0.031 Uiso 1 1 calc R
C52 C 0.8936(5) 0.1657(2) -0.1088(3) 0.0321(14) Uani 1 1 d .
H52A H 0.9285 0.1451 -0.0800 0.048 Uiso 1 1 calc R
H52B H 0.9382 0.1730 -0.1353 0.048 Uiso 1 1 calc R
H52C H 0.8305 0.1526 -0.1304 0.048 Uiso 1 1 calc R
C53 C 0.8952(5) 0.2060(3) -0.0163(3) 0.0422(17) Uani 1 1 d .
H53A H 0.9297 0.1788 -0.0027 0.063 Uiso 1 1 calc R
H53B H 0.8329 0.2087 -0.0013 0.063 Uiso 1 1 calc R
H53C H 0.9406 0.2304 -0.0029 0.063 Uiso 1 1 calc R
C54 C 0.2769(5) 0.1704(2) -0.4742(3) 0.0305(14) Uani 1 1 d .
H54 H 0.2634 0.1768 -0.4375 0.037 Uiso 1 1 calc R
C55 C 0.3854(8) 0.1115(3) -0.4254(4) 0.068(3) Uani 1 1 d .
H55A H 0.4272 0.0879 -0.4356 0.102 Uiso 1 1 calc R
H55B H 0.3317 0.0994 -0.4078 0.102 Uiso 1 1 calc R
H55C H 0.4285 0.1310 -0.3980 0.102 Uiso 1 1 calc R
C56 C 0.3580(7) 0.1209(3) -0.5336(3) 0.062(2) Uani 1 1 d .
H56A H 0.4040 0.0959 -0.5272 0.092 Uiso 1 1 calc R
H56B H 0.3896 0.1443 -0.5517 0.092 Uiso 1 1 calc R
H56C H 0.2935 0.1125 -0.5589 0.092 Uiso 1 1 calc R
C57 C -0.1051(7) 0.1148(2) -0.6044(4) 0.055(2) Uani 1 1 d .
H57 H -0.1622 0.1067 -0.5890 0.066 Uiso 1 1 calc R
C58 C 0.0053(17) 0.0844(4) -0.5182(5) 0.198(10) Uani 1 1 d .
H58A H 0.0783 0.0809 -0.5023 0.296 Uiso 1 1 calc R
H58B H -0.0275 0.0559 -0.5232 0.296 Uiso 1 1 calc R
H58C H -0.0254 0.1019 -0.4919 0.296 Uiso 1 1 calc R
C59 C 0.0839(7) 0.1170(3) -0.5972(5) 0.077(3) Uani 1 1 d .
H59A H 0.1458 0.1086 -0.5697 0.116 Uiso 1 1 calc R
H59B H 0.0853 0.1483 -0.6043 0.116 Uiso 1 1 calc R
H59C H 0.0807 0.1014 -0.6334 0.116 Uiso 1 1 calc R
C60 C -0.3040(8) 0.0815(3) -0.4598(4) 0.072(3) Uani 1 1 d .
H60 H -0.2504 0.0818 -0.4267 0.087 Uiso 1 1 calc R
C61 C -0.2186(10) 0.0166(4) -0.4871(6) 0.118(5) Uani 1 1 d .
H61A H -0.2249 -0.0031 -0.5199 0.177 Uiso 1 1 calc R
H61B H -0.2274 0.0002 -0.4532 0.177 Uiso 1 1 calc R
H61C H -0.1510 0.0301 -0.4795 0.177 Uiso 1 1 calc R
C62 C -0.3819(7) 0.0472(3) -0.5453(6) 0.096(4) Uani 1 1 d .
H62A H -0.3687 0.0243 -0.5712 0.144 Uiso 1 1 calc R
H62B H -0.3934 0.0747 -0.5663 0.144 Uiso 1 1 calc R
H62C H -0.4425 0.0399 -0.5303 0.144 Uiso 1 1 calc R
C63 C 0.8743(7) 0.3834(3) -0.5371(5) 0.073(3) Uani 1 1 d .
H63 H 0.8611 0.3916 -0.5009 0.087 Uiso 1 1 calc R
C64 C 0.9513(9) 0.3972(4) -0.6189(4) 0.105(5) Uani 1 1 d .
H64A H 0.9945 0.4190 -0.6322 0.158 Uiso 1 1 calc R
H64B H 0.8859 0.3953 -0.6463 0.158 Uiso 1 1 calc R
H64C H 0.9855 0.3690 -0.6159 0.158 Uiso 1 1 calc R
C65 C 0.9741(9) 0.4493(3) -0.5321(4) 0.087(3) Uani 1 1 d .
H65A H 1.0145 0.4650 -0.5554 0.130 Uiso 1 1 calc R
H65B H 1.0175 0.4417 -0.4950 0.130 Uiso 1 1 calc R
H65C H 0.9177 0.4677 -0.5260 0.130 Uiso 1 1 calc R
C66 C 0.5766(8) 0.4223(3) -0.4305(4) 0.066(2) Uani 1 1 d .
C67 C 0.6395(9) 0.4174(4) -0.4695(4) 0.081(3) Uani 1 1 d .
H67 H 0.6555 0.3896 -0.4822 0.097 Uiso 1 1 calc R
C68 C 0.6793(8) 0.4564(4) -0.4898(4) 0.080(3) Uani 1 1 d .
H68 H 0.7230 0.4549 -0.5163 0.096 Uiso 1 1 calc R
C69 C 0.6528(8) 0.4966(4) -0.4698(4) 0.075(3) Uani 1 1 d .
C70 C 0.5870(7) 0.5008(3) -0.4308(4) 0.070(3) Uani 1 1 d .
H70 H 0.5688 0.5285 -0.4185 0.084 Uiso 1 1 calc R
C71 C 0.5492(8) 0.4620(3) -0.4107(4) 0.071(3) Uani 1 1 d .
H71 H 0.5057 0.4632 -0.3840 0.085 Uiso 1 1 calc R
C73 C 0.0226(9) 0.3131(6) -0.2680(11) 0.289(18) Uani 1 1 d .
H73A H -0.0352 0.3308 -0.2625 0.434 Uiso 1 1 calc R
H73B H 0.0145 0.2835 -0.2546 0.434 Uiso 1 1 calc R
H73C H 0.0250 0.3125 -0.3089 0.434 Uiso 1 1 calc R
C74 C 0.7020 0.5315 -0.4883 0.126(5) Uiso 1 1 d .
H74 H 0.7412 0.5256 -0.5163 0.151 Uiso 1 1 calc R
N1 N 0.8314(4) 0.29953(17) -0.4241(2) 0.0298(11) Uani 1 1 d .
N2 N 0.6273(4) 0.18179(19) -0.5414(2) 0.0363(13) Uani 1 1 d .
N3 N 0.9411(4) 0.19419(18) -0.4602(2) 0.0304(12) Uani 1 1 d .
N4 N 0.6764(4) 0.28409(17) -0.5944(2) 0.0292(11) Uani 1 1 d .
N5 N 0.5630(4) 0.49791(15) -0.2016(2) 0.0297(12) Uani 1 1 d .
N6 N 0.2059(4) 0.47053(17) -0.3174(3) 0.0526(18) Uani 1 1 d .
N7 N 0.4329(4) 0.01593(15) -0.2970(3) 0.0309(12) Uani 1 1 d .
N8 N 0.7980(4) 0.04906(16) -0.1988(2) 0.0320(12) Uani 1 1 d .
N9 N 0.6545(4) -0.00473(15) -0.3523(2) 0.0263(11) Uani 1 1 d .
N10 N 0.6193(4) -0.03733(16) -0.1481(2) 0.0295(11) Uani 1 1 d .
N11 N 0.1454(4) 0.01525(16) -0.3549(2) 0.0295(11) Uani 1 1 d .
N12 N 0.1289(5) 0.06035(16) -0.1519(2) 0.0359(13) Uani 1 1 d .
N13 N 0.1530(4) 0.31256(16) -0.4614(2) 0.0340(12) Uani 1 1 d .
N14 N 0.1165(5) 0.3314(2) -0.2354(3) 0.0575(19) Uani 1 1 d .
N15 N 0.8594(5) 0.1726(2) -0.2967(2) 0.0486(17) Uani 1 1 d D
N16 N 0.8688(4) 0.20588(16) -0.0797(2) 0.0269(11) Uani 1 1 d .
N17 N 0.3383(5) 0.13610(19) -0.4780(2) 0.0449(14) Uani 1 1 d .
N18 N -0.0088(6) 0.1060(2) -0.5731(3) 0.0602(19) Uani 1 1 d .
N19 N -0.2995(8) 0.0513(3) -0.5004(4) 0.081(2) Uani 1 1 d .
N20 N 0.9335(5) 0.4100(2) -0.5619(3) 0.0530(16) Uani 1 1 d .
O1 O 0.4197(3) 0.23056(12) -0.39084(15) 0.0223(8) Uani 1 1 d .
O2 O 0.5360(3) 0.26098(11) -0.32031(15) 0.0169(7) Uani 1 1 d .
O3 O 0.8147(4) 0.33628(16) -0.4082(2) 0.0477(13) Uani 1 1 d .
O4 O 0.9166(4) 0.2863(2) -0.4296(2) 0.0568(15) Uani 1 1 d .
O5 O 0.5375(5) 0.1776(2) -0.5672(2) 0.0666(17) Uani 1 1 d .
O6 O 0.6979(4) 0.16212(16) -0.5553(2) 0.0513(14) Uani 1 1 d .
O7 O 0.6350(3) 0.28734(19) -0.64565(19) 0.0476(13) Uani 1 1 d .
O8 O 0.6429(4) 0.30120(17) -0.55488(19) 0.0489(13) Uani 1 1 d .
O9 O 0.8775(4) 0.1804(2) -0.4336(2) 0.0644(17) Uani 1 1 d .
O10 O 1.0326(4) 0.1864(2) -0.4460(2) 0.0624(17) Uani 1 1 d .
O11 O 0.9550(3) 0.24111(11) -0.70814(14) 0.0159(7) Uani 1 1 d .
O12 O 0.3844(3) 0.32336(11) -0.29895(16) 0.0182(8) Uani 1 1 d .
O13 O 0.5473(3) 0.33620(11) -0.24864(16) 0.0173(7) Uani 1 1 d .
O14 O 0.1499(5) 0.4448(2) -0.3461(5) 0.168(6) Uani 1 1 d .
O15 O 0.1742(4) 0.50604(15) -0.3054(3) 0.0670(18) Uani 1 1 d .
O16 O 0.6280(3) 0.47965(14) -0.1638(2) 0.0390(11) Uani 1 1 d .
O17 O 0.5612(3) 0.53759(13) -0.2108(2) 0.0462(13) Uani 1 1 d .
O18 O 0.6078(3) 0.19420(11) -0.21578(16) 0.0214(8) Uani 1 1 d .
O19 O 0.4591(3) 0.18051(11) -0.28131(16) 0.0193(8) Uani 1 1 d .
O20 O 0.4345(3) -0.02281(14) -0.2819(3) 0.0594(16) Uani 1 1 d .
O21 O 0.3680(3) 0.03111(13) -0.3369(2) 0.0354(10) Uani 1 1 d .
O22 O 0.8231(3) 0.01023(13) -0.2021(2) 0.0394(11) Uani 1 1 d .
O23 O 0.8611(3) 0.07855(15) -0.1818(2) 0.0491(13) Uani 1 1 d .
O24 O 0.6304(4) -0.02132(15) -0.40078(19) 0.0429(12) Uani 1 1 d .
O25 O 0.6741(3) 0.03445(13) -0.34332(19) 0.0348(10) Uani 1 1 d .
O26 O 0.5983(4) -0.06639(15) -0.1170(2) 0.0521(14) Uani 1 1 d .
O27 O 0.6201(5) 0.00152(14) -0.1353(2) 0.0512(14) Uani 1 1 d .
O28 O 0.7499(3) -0.16463(12) -0.31922(16) 0.0221(8) Uani 1 1 d .
O29 O 0.2761(3) 0.19026(11) -0.24132(16) 0.0225(8) Uani 1 1 d .
O30 O 0.2429(3) 0.17871(12) -0.33690(15) 0.0204(8) Uani 1 1 d .
O31 O 0.1065(5) 0.09151(16) -0.1248(2) 0.0586(15) Uani 1 1 d .
O32 O 0.1272(7) 0.02336(17) -0.1347(3) 0.104(3) Uani 1 1 d .
O33 O 0.1121(5) 0.02969(16) -0.4039(2) 0.0553(14) Uani 1 1 d .
O34 O 0.1699(4) -0.02300(13) -0.3438(2) 0.0386(11) Uani 1 1 d .
O35 O 0.2271(3) 0.27540(13) -0.37943(18) 0.0293(9) Uani 1 1 d .
O36 O 0.2168(3) 0.27750(12) -0.25959(18) 0.0269(9) Uani 1 1 d .
O37 O 0.7413(3) 0.22475(13) -0.28594(17) 0.0281(9) Uani 1 1 d .
O38 O 0.7963(3) 0.24038(12) -0.16410(17) 0.0240(8) Uani 1 1 d .
O39 O 0.2366(3) 0.19412(15) -0.51495(18) 0.0369(10) Uani 1 1 d .
O40 O -0.1205(5) 0.13278(17) -0.6514(2) 0.0583(14) Uani 1 1 d .
O41 O -0.3739(6) 0.1096(2) -0.4623(3) 0.0787(19) Uani 1 1 d .
O42 O 0.8363(6) 0.3489(3) -0.5589(5) 0.136(4) Uani 1 1 d .
O43 O 0.7006(9) 0.5714(3) -0.4717(5) 0.150(4) Uani 1 1 d .
O45 O 1.0905(3) 0.22644(12) -0.63778(15) 0.0200(8) Uani 1 1 d .
O46 O 0.7556(3) 0.32060(11) -0.27305(17) 0.0231(8) Uani 1 1 d .
Cl Cl 0.5285(3) 0.37401(9) -0.40287(12) 0.0984(10) Uani 1 1 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Gd1 O38 144.24(12) . .
O2 Gd1 O18 83.18(12) . .
O38 Gd1 O18 74.51(13) . .
O2 Gd1 O13 72.40(12) . .
O38 Gd1 O13 142.37(12) . .
O18 Gd1 O13 133.50(12) . .
O2 Gd1 O45 122.97(12) . 4_566
O38 Gd1 O45 80.01(13) . 4_566
O18 Gd1 O45 78.82(12) . 4_566
O13 Gd1 O45 82.24(12) . 4_566
O2 Gd1 O37 73.95(13) . .
O38 Gd1 O37 72.56(13) . .
O18 Gd1 O37 71.16(13) . .
O13 Gd1 O37 133.74(13) . .
O45 Gd1 O37 143.57(13) 4_566 .
O2 Gd1 O46 89.82(12) . .
O38 Gd1 O46 92.72(13) . .
O18 Gd1 O46 145.02(12) . .
O13 Gd1 O46 75.12(12) . .
O45 Gd1 O46 131.81(12) 4_566 .
O37 Gd1 O46 73.96(13) . .
O2 Gd1 O28 132.31(12) . 2_654
O38 Gd1 O28 74.49(12) . 2_654
O18 Gd1 O28 144.48(12) . 2_654
O13 Gd1 O28 69.72(12) . 2_654
O45 Gd1 O28 79.15(12) 4_566 2_654
O37 Gd1 O28 114.75(13) . 2_654
O46 Gd1 O28 53.27(12) . 2_654
O2 Gd1 O11 72.75(11) . 4_566
O38 Gd1 O11 120.84(12) . 4_566
O18 Gd1 O11 66.96(11) . 4_566
O13 Gd1 O11 68.21(11) . 4_566
O45 Gd1 O11 50.36(11) 4_566 4_566
O37 Gd1 O11 128.57(12) . 4_566
O46 Gd1 O11 142.62(11) . 4_566
O28 Gd1 O11 116.67(11) 2_654 4_566
O2 Gd1 C35 110.12(13) . 2_654
O38 Gd1 C35 86.03(14) . 2_654
O18 Gd1 C35 159.35(13) . 2_654
O13 Gd1 C35 66.94(13) . 2_654
O45 Gd1 C35 104.92(13) 4_566 2_654
O37 Gd1 C35 96.74(14) . 2_654
O46 Gd1 C35 26.93(13) . 2_654
O28 Gd1 C35 26.73(13) 2_654 2_654
O11 Gd1 C35 131.18(12) 4_566 2_654
O2 Gd1 C14 98.23(13) . 4_566
O38 Gd1 C14 100.37(13) . 4_566
O18 Gd1 C14 70.98(12) . 4_566
O13 Gd1 C14 74.10(12) . 4_566
O45 Gd1 C14 24.83(13) 4_566 4_566
O37 Gd1 C14 141.98(13) . 4_566
O46 Gd1 C14 143.99(12) . 4_566
O28 Gd1 C14 98.17(13) 2_654 4_566
O11 Gd1 C14 25.54(12) 4_566 4_566
C35 Gd1 C14 120.41(14) 2_654 4_566
O2 Gd1 Gd2 38.53(8) . .
O38 Gd1 Gd2 142.46(9) . .
O18 Gd1 Gd2 68.96(9) . .
O13 Gd1 Gd2 67.28(8) . .
O45 Gd1 Gd2 84.69(8) 4_566 .
O37 Gd1 Gd2 102.72(10) . .
O46 Gd1 Gd2 122.42(9) . .
O28 Gd1 Gd2 135.61(9) 2_654 .
O11 Gd1 Gd2 34.33(7) 4_566 .
C35 Gd1 Gd2 131.21(10) 2_654 .
C14 Gd1 Gd2 59.87(10) 4_566 .
O11 Gd2 O35 145.40(13) 4_566 .
O11 Gd2 O36 84.03(13) 4_566 .
O35 Gd2 O36 73.56(14) . .
O11 Gd2 O12 74.64(12) 4_566 .
O35 Gd2 O12 74.30(13) . .
O36 Gd2 O12 74.99(12) . .
O11 Gd2 O19 75.79(12) 4_566 .
O35 Gd2 O19 138.12(13) . .
O36 Gd2 O19 135.91(13) . .
O12 Gd2 O19 133.33(12) . .
O11 Gd2 O29 80.04(12) 4_566 .
O35 Gd2 O29 114.51(13) . .
O36 Gd2 O29 69.24(12) . .
O12 Gd2 O29 137.82(12) . .
O19 Gd2 O29 68.89(12) . .
O11 Gd2 O30 129.46(11) 4_566 .
O35 Gd2 O30 78.90(13) . .
O36 Gd2 O30 93.57(13) . .
O12 Gd2 O30 152.87(12) . .
O19 Gd2 O30 71.49(12) . .
O29 Gd2 O30 52.74(12) . .
O11 Gd2 O1 123.46(12) 4_566 .
O35 Gd2 O1 74.15(13) . .
O36 Gd2 O1 147.68(13) . .
O12 Gd2 O1 94.88(12) . .
O19 Gd2 O1 72.83(12) . .
O29 Gd2 O1 127.29(12) . .
O30 Gd2 O1 81.66(11) . .
O11 Gd2 O2 74.53(11) 4_566 .
O35 Gd2 O2 107.65(13) . .
O36 Gd2 O2 141.77(12) . .
O12 Gd2 O2 69.03(11) . .
O19 Gd2 O2 68.77(11) . .
O29 Gd2 O2 134.62(12) . .
O30 Gd2 O2 124.51(11) . .
O1 Gd2 O2 50.63(11) . .
O11 Gd2 C36 104.13(14) 4_566 .
O35 Gd2 C36 98.63(14) . .
O36 Gd2 C36 82.17(14) . .
O12 Gd2 C36 157.15(13) . .
O19 Gd2 C36 65.90(13) . .
O29 Gd2 C36 26.22(13) . .
O30 Gd2 C36 26.64(13) . .
O1 Gd2 C36 104.17(13) . .
O2 Gd2 C36 133.29(12) . .
O11 Gd2 C1 99.32(13) 4_566 .
O35 Gd2 C1 91.06(14) . .
O36 Gd2 C1 154.97(13) . .
O12 Gd2 C1 81.96(12) . .
O19 Gd2 C1 68.21(13) . .
O29 Gd2 C1 135.78(13) . .
O30 Gd2 C1 102.88(13) . .
O1 Gd2 C1 24.92(13) . .
O2 Gd2 C1 25.72(12) . .
C36 Gd2 C1 120.33(14) . .
O11 Gd2 Gd1 40.74(8) 4_566 .
O35 Gd2 Gd1 134.56(10) . .
O36 Gd2 Gd1 119.41(10) . .
O12 Gd2 Gd1 68.91(8) . .
O19 Gd2 Gd1 65.06(8) . .
O29 Gd2 Gd1 110.59(9) . .
O30 Gd2 Gd1 136.47(8) . .
O1 Gd2 Gd1 83.23(8) . .
O2 Gd2 Gd1 33.91(8) . .
C36 Gd2 Gd1 125.22(10) . .
C1 Gd2 Gd1 58.67(10) . .
O1 C1 O2 122.7(5) . .
O1 C1 C2 119.2(4) . .
O2 C1 C2 118.1(4) . .
O1 C1 Gd2 58.4(3) . .
O2 C1 Gd2 64.3(3) . .
C2 C1 Gd2 177.4(4) . .
C7 C2 C3 120.0(5) . .
C7 C2 C1 119.3(5) . .
C3 C2 C1 120.6(5) . .
C4 C3 C2 119.0(5) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C5 123.4(5) . .
C3 C4 N1 116.9(5) . .
C5 C4 N1 119.6(4) . .
C4 C5 C6 115.1(5) . .
C4 C5 C8 123.5(5) . .
C6 C5 C8 121.1(5) . .
C7 C6 C5 123.4(5) . .
C7 C6 N2 117.9(5) . .
C5 C6 N2 118.7(5) . .
C6 C7 C2 119.1(5) . .
C6 C7 H7 120.4 . .
C2 C7 H7 120.4 . .
C13 C8 C9 115.2(5) . .
C13 C8 C5 120.9(5) . .
C9 C8 C5 123.9(5) . .
C10 C9 C8 123.1(5) . .
C10 C9 N3 116.7(5) . .
C8 C9 N3 120.2(5) . .
C9 C10 C11 119.0(5) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
C10 C11 C12 120.6(5) . .
C10 C11 C14 118.7(4) . .
C12 C11 C14 120.7(4) . .
C11 C12 C13 118.6(5) . .
C11 C12 H12 120.7 . .
C13 C12 H12 120.7 . .
C12 C13 C8 123.4(5) . .
C12 C13 N4 116.3(5) . .
C8 C13 N4 120.3(4) . .
O45 C14 O11 122.9(4) . .
O45 C14 C11 118.2(4) . .
O11 C14 C11 118.9(4) . .
O45 C14 Gd1 54.2(2) . 4_665
O11 C14 Gd1 68.7(3) . 4_665
C11 C14 Gd1 172.4(3) . 4_665
O13 C15 O12 128.3(5) . .
O13 C15 C16 115.8(4) . .
O12 C15 C16 115.9(4) . .
C17 C16 C21 118.5(5) . .
C17 C16 C15 120.4(5) . .
C21 C16 C15 120.9(5) . .
C16 C17 C18 120.1(5) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C17 C18 C19 123.3(5) . .
C17 C18 N5 116.6(5) . .
C19 C18 N5 120.1(5) . .
C18 C19 C20 114.3(5) . .
C18 C19 C40 121.8(5) . 2_554
C20 C19 C40 123.5(5) . 2_554
C21 C20 C19 123.3(5) . .
C21 C20 N6 116.5(5) . .
C19 C20 N6 120.2(5) . .
C20 C21 C16 120.4(5) . .
C20 C21 H21 119.8 . .
C16 C21 H21 119.8 . .
O19 C22 O18 128.7(5) . .
O19 C22 C23 115.6(4) . .
O18 C22 C23 115.7(4) . .
C24 C23 C28 119.0(5) . .
C24 C23 C22 120.3(5) . .
C28 C23 C22 120.6(5) . .
C23 C24 C25 119.3(5) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
C26 C25 C24 123.9(5) . .
C26 C25 N7 120.2(5) . .
C24 C25 N7 115.8(5) . .
C25 C26 C27 115.0(5) . .
C25 C26 C29 121.8(5) . .
C27 C26 C29 122.8(5) . .
C28 C27 C26 122.1(5) . .
C28 C27 N8 117.4(5) . .
C26 C27 N8 120.3(5) . .
C27 C28 C23 120.7(5) . .
C27 C28 H28 119.6 . .
C23 C28 H28 119.6 . .
C30 C29 C34 115.5(5) . .
C30 C29 C26 120.2(5) . .
C34 C29 C26 124.2(5) . .
C31 C30 C29 123.4(5) . .
C31 C30 N9 115.9(5) . .
C29 C30 N9 120.6(5) . .
C30 C31 C32 119.4(5) . .
C30 C31 H31 120.3 . .
C32 C31 H31 120.3 . .
C31 C32 C33 119.4(5) . .
C31 C32 C35 119.5(5) . .
C33 C32 C35 121.1(5) . .
C34 C33 C32 119.6(5) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C33 C34 C29 122.6(5) . .
C33 C34 N10 116.9(5) . .
C29 C34 N10 120.5(5) . .
O28 C35 O46 123.7(5) . 2_644
O28 C35 C32 118.1(5) . .
O46 C35 C32 118.1(4) 2_644 .
O28 C35 Gd1 64.0(3) . 2_644
O46 C35 Gd1 61.1(3) 2_644 2_644
C32 C35 Gd1 164.4(3) . 2_644
O29 C36 O30 123.3(5) . .
O29 C36 C37 117.7(5) . .
O30 C36 C37 118.9(5) . .
O29 C36 Gd2 61.7(3) . .
O30 C36 Gd2 62.1(3) . .
C37 C36 Gd2 170.5(3) . .
C42 C37 C38 119.4(5) . .
C42 C37 C36 121.0(5) . .
C38 C37 C36 119.6(5) . .
C39 C38 C37 119.9(5) . .
C39 C38 H38 120.1 . .
C37 C38 H38 120.1 . .
C38 C39 C40 122.8(5) . .
C38 C39 N12 116.3(5) . .
C40 C39 N12 120.8(5) . .
C41 C40 C39 114.2(5) . .
C41 C40 C19 122.0(5) . 2_544
C39 C40 C19 123.7(5) . 2_544
C40 C41 C42 124.3(5) . .
C40 C41 N11 119.8(5) . .
C42 C41 N11 115.9(5) . .
C37 C42 C41 119.0(5) . .
C37 C42 H42 120.5 . .
C41 C42 H42 120.5 . .
O35 C43 N13 124.0(6) . .
O35 C43 H43 118.0 . .
N13 C43 H43 118.0 . .
N13 C44 H44A 109.5 . .
N13 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N13 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N13 C45 H45A 109.5 . .
N13 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N13 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O36 C46 N14 126.4(6) . .
O36 C46 H46 116.8 . .
N14 C46 H46 116.8 . .
N14 C47 H47A 109.5 . .
N14 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N14 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O37 C48 N15 129.7(8) . .
O37 C48 H48 115.2 . .
N15 C48 H48 115.2 . .
N15 C49 H49A 109.5 . .
N15 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N15 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N15 C50 H50A 109.5 . .
N15 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N15 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O38 C51 N16 123.5(5) . .
O38 C51 H51 118.2 . .
N16 C51 H51 118.2 . .
N16 C52 H52A 109.5 . .
N16 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N16 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N16 C53 H53A 109.5 . .
N16 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N16 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O39 C54 N17 125.3(6) . .
O39 C54 H54 117.3 . .
N17 C54 H54 117.3 . .
N17 C55 H55A 109.5 . .
N17 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
N17 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N17 C56 H56A 109.5 . .
N17 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
N17 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O40 C57 N18 122.9(9) . .
O40 C57 H57 118.5 . .
N18 C57 H57 118.5 . .
N18 C58 H58A 109.5 . .
N18 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
N18 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N18 C59 H59A 109.5 . .
N18 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N18 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
O41 C60 N19 125.5(11) . .
O41 C60 H60 117.2 . .
N19 C60 H60 117.2 . .
N19 C61 H61A 109.5 . .
N19 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N19 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N19 C62 H62A 109.5 . .
N19 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N19 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O42 C63 N20 124.0(10) . .
O42 C63 H63 118.0 . .
N20 C63 H63 118.0 . .
N20 C64 H64A 109.5 . .
N20 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
N20 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N20 C65 H65A 109.5 . .
N20 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N20 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C67 C66 C71 124.3(10) . .
C67 C66 Cl 117.9(8) . .
C71 C66 Cl 117.7(8) . .
C66 C67 C68 117.0(10) . .
C66 C67 H67 121.5 . .
C68 C67 H67 121.5 . .
C69 C68 C67 119.3(10) . .
C69 C68 H68 120.4 . .
C67 C68 H68 120.4 . .
C74 C69 C68 114.3(9) . .
C74 C69 C70 122.8(9) . .
C68 C69 C70 122.7(10) . .
C69 C70 C71 117.3(9) . .
C69 C70 H70 121.4 . .
C71 C70 H70 121.4 . .
C66 C71 C70 119.4(10) . .
C66 C71 H71 120.3 . .
C70 C71 H71 120.3 . .
N14 C73 H73A 109.5 . .
N14 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
N14 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
O43 C74 C69 127.3(7) . .
O43 C74 H74 116.4 . .
C69 C74 H74 116.4 . .
O3 N1 O4 124.4(5) . .
O3 N1 C4 117.9(5) . .
O4 N1 C4 117.6(5) . .
O6 N2 O5 122.8(6) . .
O6 N2 C6 120.4(5) . .
O5 N2 C6 116.9(5) . .
O10 N3 O9 123.3(5) . .
O10 N3 C9 118.8(5) . .
O9 N3 C9 117.7(5) . .
O7 N4 O8 123.7(5) . .
O7 N4 C13 117.5(5) . .
O8 N4 C13 118.7(5) . .
O17 N5 O16 123.8(5) . .
O17 N5 C18 119.0(5) . .
O16 N5 C18 117.2(5) . .
O14 N6 O15 121.0(6) . .
O14 N6 C20 118.7(5) . .
O15 N6 C20 119.9(5) . .
O21 N7 O20 123.4(5) . .
O21 N7 C25 117.7(5) . .
O20 N7 C25 118.9(5) . .
O23 N8 O22 122.9(5) . .
O23 N8 C27 117.9(5) . .
O22 N8 C27 119.0(5) . .
O24 N9 O25 124.3(5) . .
O24 N9 C30 117.1(5) . .
O25 N9 C30 118.6(5) . .
O26 N10 O27 123.3(5) . .
O26 N10 C34 118.2(5) . .
O27 N10 C34 118.5(5) . .
O34 N11 O33 124.7(5) . .
O34 N11 C41 118.5(5) . .
O33 N11 C41 116.8(5) . .
O32 N12 O31 122.2(6) . .
O32 N12 C39 119.1(5) . .
O31 N12 C39 118.5(5) . .
C43 N13 C44 121.4(5) . .
C43 N13 C45 120.6(6) . .
C44 N13 C45 118.0(5) . .
C46 N14 C73 120.2(7) . .
C46 N14 C47 123.9(7) . .
C73 N14 C47 115.8(7) . .
C48 N15 C49 127.8(8) . .
C48 N15 C50 116.5(6) . .
C49 N15 C50 115.7(8) . .
C51 N16 C53 121.9(5) . .
C51 N16 C52 121.5(5) . .
C53 N16 C52 116.6(5) . .
C54 N17 C56 122.1(6) . .
C54 N17 C55 120.0(6) . .
C56 N17 C55 117.9(7) . .
C57 N18 C58 120.9(12) . .
C57 N18 C59 120.0(8) . .
C58 N18 C59 119.1(11) . .
C60 N19 C62 117.9(10) . .
C60 N19 C61 118.5(10) . .
C62 N19 C61 121.7(9) . .
C63 N20 C65 119.1(8) . .
C63 N20 C64 117.3(8) . .
C65 N20 C64 123.6(9) . .
C1 O1 Gd2 96.6(3) . .
C1 O2 Gd1 153.7(3) . .
C1 O2 Gd2 90.0(3) . .
Gd1 O2 Gd2 107.56(12) . .
C14 O11 Gd2 169.3(3) . 4_665
C14 O11 Gd1 85.8(3) . 4_665
Gd2 O11 Gd1 104.93(12) 4_665 4_665
C15 O12 Gd2 134.7(3) . .
C15 O13 Gd1 139.0(3) . .
C22 O18 Gd1 130.1(3) . .
C22 O19 Gd2 137.3(3) . .
C35 O28 Gd1 89.2(3) . 2_644
C36 O29 Gd2 92.1(3) . .
C36 O30 Gd2 91.3(3) . .
C43 O35 Gd2 146.6(4) . .
C46 O36 Gd2 136.3(4) . .
C48 O37 Gd1 134.0(5) . .
C51 O38 Gd1 131.4(4) . .
C14 O45 Gd1 100.9(3) . 4_665
C35 O46 Gd1 91.9(3) 2_654 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O2 2.356(3) .
Gd1 O38 2.360(4) .
Gd1 O18 2.395(3) .
Gd1 O13 2.397(3) .
Gd1 O45 2.406(3) 4_566
Gd1 O37 2.408(4) .
Gd1 O46 2.437(3) .
Gd1 O28 2.500(3) 2_654
Gd1 O11 2.719(3) 4_566
Gd1 C35 2.781(5) 2_654
Gd1 C14 2.911(5) 4_566
Gd1 Gd2 4.0263(14) .
Gd2 O11 2.350(3) 4_566
Gd2 O35 2.354(4) .
Gd2 O36 2.369(4) .
Gd2 O12 2.408(3) .
Gd2 O19 2.414(3) .
Gd2 O29 2.482(3) .
Gd2 O30 2.490(3) .
Gd2 O1 2.504(3) .
Gd2 O2 2.631(3) .
Gd2 C36 2.817(5) .
Gd2 C1 2.919(5) .
C1 O1 1.239(6) .
C1 O2 1.267(6) .
C1 C2 1.516(7) .
C2 C7 1.381(7) .
C2 C3 1.382(7) .
C3 C4 1.381(7) .
C3 H3 0.9300 .
C4 C5 1.392(7) .
C4 N1 1.466(7) .
C5 C6 1.392(8) .
C5 C8 1.499(7) .
C6 C7 1.379(7) .
C6 N2 1.468(7) .
C7 H7 0.9300 .
C8 C13 1.394(7) .
C8 C9 1.401(8) .
C9 C10 1.380(7) .
C9 N3 1.469(7) .
C10 C11 1.383(7) .
C10 H10 0.9300 .
C11 C12 1.383(7) .
C11 C14 1.504(7) .
C12 C13 1.386(7) .
C12 H12 0.9300 .
C13 N4 1.473(7) .
C14 O45 1.245(6) .
C14 O11 1.258(6) .
C14 Gd1 2.911(5) 4_665
C15 O13 1.247(6) .
C15 O12 1.252(6) .
C15 C16 1.524(7) .
C16 C17 1.377(7) .
C16 C21 1.380(8) .
C17 C18 1.386(7) .
C17 H17 0.9300 .
C18 C19 1.392(8) .
C18 N5 1.473(7) .
C19 C20 1.403(8) .
C19 C40 1.498(7) 2_554
C20 C21 1.371(8) .
C20 N6 1.471(8) .
C21 H21 0.9300 .
C22 O19 1.249(6) .
C22 O18 1.250(6) .
C22 C23 1.513(7) .
C23 C24 1.379(7) .
C23 C28 1.385(7) .
C24 C25 1.391(7) .
C24 H24 0.9300 .
C25 C26 1.381(7) .
C25 N7 1.476(7) .
C26 C27 1.414(7) .
C26 C29 1.497(7) .
C27 C28 1.376(7) .
C27 N8 1.465(7) .
C28 H28 0.9300 .
C29 C30 1.389(7) .
C29 C34 1.402(7) .
C30 C31 1.381(7) .
C30 N9 1.478(7) .
C31 C32 1.388(7) .
C31 H31 0.9300 .
C32 C33 1.393(7) .
C32 C35 1.503(7) .
C33 C34 1.384(7) .
C33 H33 0.9300 .
C34 N10 1.467(7) .
C35 O28 1.251(6) .
C35 O46 1.260(6) 2_644
C35 Gd1 2.781(5) 2_644
C36 O29 1.246(6) .
C36 O30 1.263(6) .
C36 C37 1.506(7) .
C37 C42 1.376(7) .
C37 C38 1.383(7) .
C38 C39 1.383(7) .
C38 H38 0.9300 .
C39 C40 1.405(8) .
C39 N12 1.464(7) .
C40 C41 1.386(8) .
C40 C19 1.498(7) 2_544
C41 C42 1.386(7) .
C41 N11 1.488(7) .
C42 H42 0.9300 .
C43 O35 1.223(7) .
C43 N13 1.330(7) .
C43 H43 0.9300 .
C44 N13 1.458(8) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 N13 1.461(9) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 O36 1.226(7) .
C46 N14 1.285(8) .
C46 H46 0.9300 .
C47 N14 1.438(9) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 O37 1.183(8) .
C48 N15 1.317(9) .
C48 H48 0.9300 .
C49 N15 1.365(9) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 N15 1.503(11) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 O38 1.240(7) .
C51 N16 1.319(8) .
C51 H51 0.9300 .
C52 N16 1.461(7) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 N16 1.447(7) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 O39 1.219(7) .
C54 N17 1.328(8) .
C54 H54 0.9300 .
C55 N17 1.458(9) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 N17 1.451(9) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 O40 1.201(9) .
C57 N18 1.350(10) .
C57 H57 0.9300 .
C58 N18 1.412(13) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 N18 1.484(11) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 O41 1.243(11) .
C60 N19 1.327(12) .
C60 H60 0.9300 .
C61 N19 1.478(13) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 N19 1.345(12) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C63 O42 1.221(11) .
C63 N20 1.331(10) .
C63 H63 0.9300 .
C64 N20 1.450(11) .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 N20 1.421(11) .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 C67 1.358(13) .
C66 C71 1.361(12) .
C66 Cl 1.765(10) .
C67 C68 1.411(15) .
C67 H67 0.9300 .
C68 C69 1.372(14) .
C68 H68 0.9300 .
C69 C74 1.353(10) .
C69 C70 1.388(13) .
C70 C71 1.393(13) .
C70 H70 0.9300 .
C71 H71 0.9300 .
C73 N14 1.420(14) .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 O43 1.268(10) .
C74 H74 0.9300 .
N1 O3 1.205(7) .
N1 O4 1.221(7) .
N2 O6 1.201(7) .
N2 O5 1.213(7) .
N3 O10 1.202(7) .
N3 O9 1.214(7) .
N4 O7 1.209(6) .
N4 O8 1.217(6) .
N5 O17 1.218(6) .
N5 O16 1.223(7) .
N6 O14 1.177(8) .
N6 O15 1.205(7) .
N7 O21 1.213(6) .
N7 O20 1.222(6) .
N8 O23 1.226(6) .
N8 O22 1.226(6) .
N9 O24 1.217(6) .
N9 O25 1.220(6) .
N10 O26 1.208(6) .
N10 O27 1.211(6) .
N11 O34 1.213(6) .
N11 O33 1.216(7) .
N12 O32 1.190(7) .
N12 O31 1.204(7) .
O11 Gd2 2.350(3) 4_665
O11 Gd1 2.719(3) 4_665
O28 Gd1 2.500(3) 2_644
O45 Gd1 2.406(3) 4_665
O46 C35 1.260(6) 2_654
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Gd1 Gd2 O11 -174.19(18) . 4_566
O38 Gd1 Gd2 O11 65.57(19) . 4_566
O18 Gd1 Gd2 O11 79.61(16) . 4_566
O13 Gd1 Gd2 O11 -84.22(15) . 4_566
O45 Gd1 Gd2 O11 -0.43(15) 4_566 4_566
O37 Gd1 Gd2 O11 143.41(16) . 4_566
O46 Gd1 Gd2 O11 -137.67(16) . 4_566
O28 Gd1 Gd2 O11 -69.01(17) 2_654 4_566
C35 Gd1 Gd2 O11 -105.64(19) 2_654 4_566
C14 Gd1 Gd2 O11 0.01(16) 4_566 4_566
O2 Gd1 Gd2 O35 -45.37(19) . .
O38 Gd1 Gd2 O35 -165.6(2) . .
O18 Gd1 Gd2 O35 -151.56(17) . .
O13 Gd1 Gd2 O35 44.60(17) . .
O45 Gd1 Gd2 O35 128.39(17) 4_566 .
O37 Gd1 Gd2 O35 -87.76(17) . .
O46 Gd1 Gd2 O35 -8.84(17) . .
O28 Gd1 Gd2 O35 59.82(18) 2_654 .
O11 Gd1 Gd2 O35 128.82(19) 4_566 .
C35 Gd1 Gd2 O35 23.2(2) 2_654 .
C14 Gd1 Gd2 O35 128.83(18) 4_566 .
O2 Gd1 Gd2 O36 -141.06(17) . .
O38 Gd1 Gd2 O36 98.70(18) . .
O18 Gd1 Gd2 O36 112.75(14) . .
O13 Gd1 Gd2 O36 -51.09(14) . .
O45 Gd1 Gd2 O36 32.71(14) 4_566 .
O37 Gd1 Gd2 O36 176.55(14) . .
O46 Gd1 Gd2 O36 -104.53(15) . .
O28 Gd1 Gd2 O36 -35.87(16) 2_654 .
O11 Gd1 Gd2 O36 33.13(16) 4_566 .
C35 Gd1 Gd2 O36 -72.50(17) 2_654 .
C14 Gd1 Gd2 O36 33.15(15) 4_566 .
O2 Gd1 Gd2 O12 -83.47(16) . .
O38 Gd1 Gd2 O12 156.29(17) . .
O18 Gd1 Gd2 O12 170.34(13) . .
O13 Gd1 Gd2 O12 6.50(13) . .
O45 Gd1 Gd2 O12 90.30(12) 4_566 .
O37 Gd1 Gd2 O12 -125.86(13) . .
O46 Gd1 Gd2 O12 -46.94(13) . .
O28 Gd1 Gd2 O12 21.72(15) 2_654 .
O11 Gd1 Gd2 O12 90.72(15) 4_566 .
C35 Gd1 Gd2 O12 -14.91(17) 2_654 .
C14 Gd1 Gd2 O12 90.74(14) 4_566 .
O2 Gd1 Gd2 O19 88.62(16) . .
O38 Gd1 Gd2 O19 -31.62(17) . .
O18 Gd1 Gd2 O19 -17.58(13) . .
O13 Gd1 Gd2 O19 178.59(13) . .
O45 Gd1 Gd2 O19 -97.62(13) 4_566 .
O37 Gd1 Gd2 O19 46.22(13) . .
O46 Gd1 Gd2 O19 125.14(14) . .
O28 Gd1 Gd2 O19 -166.20(15) 2_654 .
O11 Gd1 Gd2 O19 -97.19(16) 4_566 .
C35 Gd1 Gd2 O19 157.17(17) 2_654 .
C14 Gd1 Gd2 O19 -97.18(14) 4_566 .
O2 Gd1 Gd2 O29 141.82(16) . .
O38 Gd1 Gd2 O29 21.58(17) . .
O18 Gd1 Gd2 O29 35.62(13) . .
O13 Gd1 Gd2 O29 -128.21(12) . .
O45 Gd1 Gd2 O29 -44.42(12) 4_566 .
O37 Gd1 Gd2 O29 99.42(13) . .
O46 Gd1 Gd2 O29 178.34(13) . .
O28 Gd1 Gd2 O29 -113.00(15) 2_654 .
O11 Gd1 Gd2 O29 -43.99(15) 4_566 .
C35 Gd1 Gd2 O29 -149.62(16) 2_654 .
C14 Gd1 Gd2 O29 -43.98(13) 4_566 .
O2 Gd1 Gd2 O30 84.75(17) . .
O38 Gd1 Gd2 O30 -35.49(19) . .
O18 Gd1 Gd2 O30 -21.45(15) . .
O13 Gd1 Gd2 O30 174.72(15) . .
O45 Gd1 Gd2 O30 -101.49(14) 4_566 .
O37 Gd1 Gd2 O30 42.35(15) . .
O46 Gd1 Gd2 O30 121.27(15) . .
O28 Gd1 Gd2 O30 -170.07(16) 2_654 .
O11 Gd1 Gd2 O30 -101.06(17) 4_566 .
C35 Gd1 Gd2 O30 153.31(18) 2_654 .
C14 Gd1 Gd2 O30 -101.05(16) 4_566 .
O2 Gd1 Gd2 O1 14.44(16) . .
O38 Gd1 Gd2 O1 -105.80(17) . .
O18 Gd1 Gd2 O1 -91.76(13) . .
O13 Gd1 Gd2 O1 104.41(13) . .
O45 Gd1 Gd2 O1 -171.80(12) 4_566 .
O37 Gd1 Gd2 O1 -27.96(13) . .
O46 Gd1 Gd2 O1 50.96(13) . .
O28 Gd1 Gd2 O1 119.62(15) 2_654 .
O11 Gd1 Gd2 O1 -171.37(15) 4_566 .
C35 Gd1 Gd2 O1 83.00(16) 2_654 .
C14 Gd1 Gd2 O1 -171.36(14) 4_566 .
O38 Gd1 Gd2 O2 -120.2(2) . .
O18 Gd1 Gd2 O2 -106.20(16) . .
O13 Gd1 Gd2 O2 89.97(16) . .
O45 Gd1 Gd2 O2 173.76(16) 4_566 .
O37 Gd1 Gd2 O2 -42.40(16) . .
O46 Gd1 Gd2 O2 36.53(16) . .
O28 Gd1 Gd2 O2 105.19(18) 2_654 .
O11 Gd1 Gd2 O2 174.19(18) 4_566 .
C35 Gd1 Gd2 O2 68.56(19) 2_654 .
C14 Gd1 Gd2 O2 174.20(16) 4_566 .
O2 Gd1 Gd2 C36 117.02(18) . .
O38 Gd1 Gd2 C36 -3.22(19) . .
O18 Gd1 Gd2 C36 10.83(16) . .
O13 Gd1 Gd2 C36 -153.01(15) . .
O45 Gd1 Gd2 C36 -69.21(15) 4_566 .
O37 Gd1 Gd2 C36 74.63(16) . .
O46 Gd1 Gd2 C36 153.55(16) . .
O28 Gd1 Gd2 C36 -137.79(17) 2_654 .
O11 Gd1 Gd2 C36 -68.79(18) 4_566 .
C35 Gd1 Gd2 C36 -174.42(19) 2_654 .
C14 Gd1 Gd2 C36 -68.78(16) 4_566 .
O2 Gd1 Gd2 C1 9.93(17) . .
O38 Gd1 Gd2 C1 -110.31(18) . .
O18 Gd1 Gd2 C1 -96.26(15) . .
O13 Gd1 Gd2 C1 99.90(14) . .
O45 Gd1 Gd2 C1 -176.30(14) 4_566 .
O37 Gd1 Gd2 C1 -32.46(15) . .
O46 Gd1 Gd2 C1 46.46(15) . .
O28 Gd1 Gd2 C1 115.12(16) 2_654 .
O11 Gd1 Gd2 C1 -175.87(17) 4_566 .
C35 Gd1 Gd2 C1 78.49(18) 2_654 .
C14 Gd1 Gd2 C1 -175.86(15) 4_566 .
O11 Gd2 C1 O1 166.6(3) 4_566 .
O35 Gd2 C1 O1 -46.5(3) . .
O36 Gd2 C1 O1 -97.5(4) . .
O12 Gd2 C1 O1 -120.5(3) . .
O19 Gd2 C1 O1 96.1(3) . .
O29 Gd2 C1 O1 81.4(3) . .
O30 Gd2 C1 O1 32.3(3) . .
O2 Gd2 C1 O1 -177.9(5) . .
C36 Gd2 C1 O1 54.1(3) . .
Gd1 Gd2 C1 O1 169.3(3) . .
O11 Gd2 C1 O2 -15.5(3) 4_566 .
O35 Gd2 C1 O2 131.3(3) . .
O36 Gd2 C1 O2 80.3(4) . .
O12 Gd2 C1 O2 57.3(3) . .
O19 Gd2 C1 O2 -86.1(3) . .
O29 Gd2 C1 O2 -100.8(3) . .
O30 Gd2 C1 O2 -149.8(3) . .
O1 Gd2 C1 O2 177.9(5) . .
C36 Gd2 C1 O2 -128.0(3) . .
Gd1 Gd2 C1 O2 -12.8(2) . .
O11 Gd2 C1 C2 143(8) 4_566 .
O35 Gd2 C1 C2 -70(8) . .
O36 Gd2 C1 C2 -121(8) . .
O12 Gd2 C1 C2 -144(8) . .
O19 Gd2 C1 C2 73(8) . .
O29 Gd2 C1 C2 58(8) . .
O30 Gd2 C1 C2 9(8) . .
O1 Gd2 C1 C2 -23(8) . .
O2 Gd2 C1 C2 159(8) . .
C36 Gd2 C1 C2 31(8) . .
Gd1 Gd2 C1 C2 146(8) . .
O1 C1 C2 C7 -21.0(7) . .
O2 C1 C2 C7 160.0(5) . .
Gd2 C1 C2 C7 2(8) . .
O1 C1 C2 C3 156.4(5) . .
O2 C1 C2 C3 -22.5(7) . .
Gd2 C1 C2 C3 179(100) . .
C7 C2 C3 C4 -1.7(8) . .
C1 C2 C3 C4 -179.1(5) . .
C2 C3 C4 C5 0.7(8) . .
C2 C3 C4 N1 178.2(5) . .
C3 C4 C5 C6 0.4(8) . .
N1 C4 C5 C6 -177.0(5) . .
C3 C4 C5 C8 173.8(5) . .
N1 C4 C5 C8 -3.7(8) . .
C4 C5 C6 C7 -0.6(8) . .
C8 C5 C6 C7 -174.1(5) . .
C4 C5 C6 N2 176.6(5) . .
C8 C5 C6 N2 3.0(8) . .
C5 C6 C7 C2 -0.4(9) . .
N2 C6 C7 C2 -177.6(5) . .
C3 C2 C7 C6 1.6(8) . .
C1 C2 C7 C6 179.1(5) . .
C4 C5 C8 C13 -99.6(7) . .
C6 C5 C8 C13 73.4(7) . .
C4 C5 C8 C9 83.8(7) . .
C6 C5 C8 C9 -103.3(7) . .
C13 C8 C9 C10 1.5(8) . .
C5 C8 C9 C10 178.3(5) . .
C13 C8 C9 N3 -178.1(5) . .
C5 C8 C9 N3 -1.3(8) . .
C8 C9 C10 C11 -4.0(8) . .
N3 C9 C10 C11 175.6(5) . .
C9 C10 C11 C12 3.0(8) . .
C9 C10 C11 C14 -177.8(5) . .
C10 C11 C12 C13 0.4(8) . .
C14 C11 C12 C13 -178.9(5) . .
C11 C12 C13 C8 -3.0(8) . .
C11 C12 C13 N4 176.9(5) . .
C9 C8 C13 C12 2.1(8) . .
C5 C8 C13 C12 -174.8(5) . .
C9 C8 C13 N4 -177.8(5) . .
C5 C8 C13 N4 5.3(8) . .
C10 C11 C14 O45 -18.4(7) . .
C12 C11 C14 O45 160.9(5) . .
C10 C11 C14 O11 161.8(4) . .
C12 C11 C14 O11 -19.0(7) . .
C10 C11 C14 Gd1 -26(3) . 4_665
C12 C11 C14 Gd1 153(2) . 4_665
O13 C15 C16 C17 -2.2(7) . .
O12 C15 C16 C17 177.3(5) . .
O13 C15 C16 C21 -178.4(5) . .
O12 C15 C16 C21 1.1(7) . .
C21 C16 C17 C18 0.5(8) . .
C15 C16 C17 C18 -175.8(5) . .
C16 C17 C18 C19 -0.1(9) . .
C16 C17 C18 N5 176.4(5) . .
C17 C18 C19 C20 0.0(8) . .
N5 C18 C19 C20 -176.4(5) . .
C17 C18 C19 C40 173.3(5) . 2_554
N5 C18 C19 C40 -3.1(8) . 2_554
C18 C19 C20 C21 -0.2(9) . .
C40 C19 C20 C21 -173.4(6) 2_554 .
C18 C19 C20 N6 -179.7(6) . .
C40 C19 C20 N6 7.2(9) 2_554 .
C19 C20 C21 C16 0.6(10) . .
N6 C20 C21 C16 -179.9(6) . .
C17 C16 C21 C20 -0.8(9) . .
C15 C16 C21 C20 175.5(5) . .
O19 C22 C23 C24 -11.4(7) . .
O18 C22 C23 C24 169.9(5) . .
O19 C22 C23 C28 164.0(5) . .
O18 C22 C23 C28 -14.7(7) . .
C28 C23 C24 C25 1.3(8) . .
C22 C23 C24 C25 176.7(5) . .
C23 C24 C25 C26 -2.0(9) . .
C23 C24 C25 N7 -177.4(5) . .
C24 C25 C26 C27 0.4(8) . .
N7 C25 C26 C27 175.6(5) . .
C24 C25 C26 C29 -173.0(5) . .
N7 C25 C26 C29 2.2(8) . .
C25 C26 C27 C28 1.9(8) . .
C29 C26 C27 C28 175.2(5) . .
C25 C26 C27 N8 -173.2(5) . .
C29 C26 C27 N8 0.1(8) . .
C26 C27 C28 C23 -2.6(9) . .
N8 C27 C28 C23 172.6(5) . .
C24 C23 C28 C27 0.9(8) . .
C22 C23 C28 C27 -174.5(5) . .
C25 C26 C29 C30 76.9(7) . .
C27 C26 C29 C30 -96.0(7) . .
C25 C26 C29 C34 -101.0(7) . .
C27 C26 C29 C34 86.2(7) . .
C34 C29 C30 C31 -2.8(8) . .
C26 C29 C30 C31 179.2(5) . .
C34 C29 C30 N9 178.2(5) . .
C26 C29 C30 N9 0.2(8) . .
C29 C30 C31 C32 -0.2(8) . .
N9 C30 C31 C32 178.9(5) . .
C30 C31 C32 C33 2.5(8) . .
C30 C31 C32 C35 -175.4(5) . .
C31 C32 C33 C34 -1.7(8) . .
C35 C32 C33 C34 176.2(5) . .
C32 C33 C34 C29 -1.5(8) . .
C32 C33 C34 N10 178.3(5) . .
C30 C29 C34 C33 3.6(8) . .
C26 C29 C34 C33 -178.5(5) . .
C30 C29 C34 N10 -176.2(5) . .
C26 C29 C34 N10 1.8(8) . .
C31 C32 C35 O28 -1.7(7) . .
C33 C32 C35 O28 -179.6(5) . .
C31 C32 C35 O46 175.0(5) . 2_644
C33 C32 C35 O46 -2.8(7) . 2_644
C31 C32 C35 Gd1 92.0(14) . 2_644
C33 C32 C35 Gd1 -85.8(14) . 2_644
O11 Gd2 C36 O29 23.8(3) 4_566 .
O35 Gd2 C36 O29 -129.9(3) . .
O36 Gd2 C36 O29 -58.0(3) . .
O12 Gd2 C36 O29 -60.1(5) . .
O19 Gd2 C36 O29 90.9(3) . .
O30 Gd2 C36 O29 -172.4(5) . .
O1 Gd2 C36 O29 154.4(3) . .
O2 Gd2 C36 O29 105.7(3) . .
C1 Gd2 C36 O29 133.7(3) . .
Gd1 Gd2 C36 O29 62.7(3) . .
O11 Gd2 C36 O30 -163.7(3) 4_566 .
O35 Gd2 C36 O30 42.5(3) . .
O36 Gd2 C36 O30 114.5(3) . .
O12 Gd2 C36 O30 112.4(4) . .
O19 Gd2 C36 O30 -96.7(3) . .
O29 Gd2 C36 O30 172.4(5) . .
O1 Gd2 C36 O30 -33.2(3) . .
O2 Gd2 C36 O30 -81.8(3) . .
C1 Gd2 C36 O30 -53.8(3) . .
Gd1 Gd2 C36 O30 -124.9(3) . .
O11 Gd2 C36 C37 -65(2) 4_566 .
O35 Gd2 C36 C37 141(2) . .
O36 Gd2 C36 C37 -147(2) . .
O12 Gd2 C36 C37 -149(2) . .
O19 Gd2 C36 C37 2(2) . .
O29 Gd2 C36 C37 -89(2) . .
O30 Gd2 C36 C37 99(2) . .
O1 Gd2 C36 C37 65(2) . .
O2 Gd2 C36 C37 17(2) . .
C1 Gd2 C36 C37 45(2) . .
Gd1 Gd2 C36 C37 -26(2) . .
O29 C36 C37 C42 -165.4(5) . .
O30 C36 C37 C42 12.0(7) . .
Gd2 C36 C37 C42 -81(2) . .
O29 C36 C37 C38 13.5(7) . .
O30 C36 C37 C38 -169.2(5) . .
Gd2 C36 C37 C38 97(2) . .
C42 C37 C38 C39 2.1(8) . .
C36 C37 C38 C39 -176.8(5) . .
C37 C38 C39 C40 4.2(8) . .
C37 C38 C39 N12 -176.3(5) . .
C38 C39 C40 C41 -6.4(8) . .
N12 C39 C40 C41 174.1(5) . .
C38 C39 C40 C19 176.1(5) . 2_544
N12 C39 C40 C19 -3.3(8) . 2_544
C39 C40 C41 C42 2.8(8) . .
C19 C40 C41 C42 -179.6(5) 2_544 .
C39 C40 C41 N11 -176.3(5) . .
C19 C40 C41 N11 1.3(8) 2_544 .
C38 C37 C42 C41 -5.5(8) . .
C36 C37 C42 C41 173.4(5) . .
C40 C41 C42 C37 3.0(8) . .
N11 C41 C42 C37 -177.9(5) . .
C71 C66 C67 C68 0.8(15) . .
Cl C66 C67 C68 -178.3(7) . .
C66 C67 C68 C69 -0.3(15) . .
C67 C68 C69 C74 174.8(8) . .
C67 C68 C69 C70 -0.8(16) . .
C74 C69 C70 C71 -173.8(8) . .
C68 C69 C70 C71 1.5(15) . .
C67 C66 C71 C70 -0.2(15) . .
Cl C66 C71 C70 179.0(7) . .
C69 C70 C71 C66 -1.0(14) . .
C68 C69 C74 O43 -171.9(8) . .
C70 C69 C74 O43 3.8(13) . .
C3 C4 N1 O3 -35.9(7) . .
C5 C4 N1 O3 141.7(6) . .
C3 C4 N1 O4 141.8(6) . .
C5 C4 N1 O4 -40.6(8) . .
C7 C6 N2 O6 -142.4(6) . .
C5 C6 N2 O6 40.3(8) . .
C7 C6 N2 O5 36.6(8) . .
C5 C6 N2 O5 -140.7(6) . .
C10 C9 N3 O10 19.7(8) . .
C8 C9 N3 O10 -160.7(6) . .
C10 C9 N3 O9 -154.4(6) . .
C8 C9 N3 O9 25.2(8) . .
C12 C13 N4 O7 25.8(8) . .
C8 C13 N4 O7 -154.3(6) . .
C12 C13 N4 O8 -152.0(6) . .
C8 C13 N4 O8 27.9(8) . .
C17 C18 N5 O17 155.9(5) . .
C19 C18 N5 O17 -27.4(8) . .
C17 C18 N5 O16 -25.3(7) . .
C19 C18 N5 O16 151.4(5) . .
C21 C20 N6 O14 -5.7(13) . .
C19 C20 N6 O14 173.8(10) . .
C21 C20 N6 O15 166.4(7) . .
C19 C20 N6 O15 -14.1(11) . .
C26 C25 N7 O21 -149.0(5) . .
C24 C25 N7 O21 26.6(7) . .
C26 C25 N7 O20 29.0(8) . .
C24 C25 N7 O20 -155.4(6) . .
C28 C27 N8 O23 0.1(8) . .
C26 C27 N8 O23 175.4(6) . .
C28 C27 N8 O22 -176.0(5) . .
C26 C27 N8 O22 -0.6(8) . .
C31 C30 N9 O24 29.7(7) . .
C29 C30 N9 O24 -151.2(5) . .
C31 C30 N9 O25 -150.5(5) . .
C29 C30 N9 O25 28.6(7) . .
C33 C34 N10 O26 -18.1(8) . .
C29 C34 N10 O26 161.7(6) . .
C33 C34 N10 O27 162.2(5) . .
C29 C34 N10 O27 -18.0(8) . .
C40 C41 N11 O34 -34.5(7) . .
C42 C41 N11 O34 146.4(5) . .
C40 C41 N11 O33 147.0(6) . .
C42 C41 N11 O33 -32.2(7) . .
C38 C39 N12 O32 -161.1(7) . .
C40 C39 N12 O32 18.4(10) . .
C38 C39 N12 O31 22.7(9) . .
C40 C39 N12 O31 -157.8(6) . .
O35 C43 N13 C44 179.3(6) . .
O35 C43 N13 C45 -2.8(10) . .
O36 C46 N14 C73 -4.6(18) . .
O36 C46 N14 C47 179.4(7) . .
O37 C48 N15 C49 -178.8(8) . .
O37 C48 N15 C50 -0.9(12) . .
O38 C51 N16 C53 -179.4(5) . .
O38 C51 N16 C52 -2.3(9) . .
O39 C54 N17 C56 -4.9(11) . .
O39 C54 N17 C55 177.2(7) . .
O40 C57 N18 C58 -179.4(9) . .
O40 C57 N18 C59 -2.1(11) . .
O41 C60 N19 C62 -7.3(15) . .
O41 C60 N19 C61 -172.0(9) . .
O42 C63 N20 C65 -179.6(10) . .
O42 C63 N20 C64 1.4(15) . .
O2 C1 O1 Gd2 -2.3(5) . .
C2 C1 O1 Gd2 178.8(4) . .
O11 Gd2 O1 C1 -15.9(3) 4_566 .
O35 Gd2 O1 C1 131.0(3) . .
O36 Gd2 O1 C1 128.3(3) . .
O12 Gd2 O1 C1 58.9(3) . .
O19 Gd2 O1 C1 -75.1(3) . .
O29 Gd2 O1 C1 -119.9(3) . .
O30 Gd2 O1 C1 -148.2(3) . .
O2 Gd2 O1 C1 1.2(3) . .
C36 Gd2 O1 C1 -133.8(3) . .
Gd1 Gd2 O1 C1 -9.2(3) . .
O1 C1 O2 Gd1 135.1(6) . .
C2 C1 O2 Gd1 -46.0(9) . .
Gd2 C1 O2 Gd1 133.0(7) . .
O1 C1 O2 Gd2 2.2(5) . .
C2 C1 O2 Gd2 -178.9(4) . .
O38 Gd1 O2 C1 -14.1(8) . .
O18 Gd1 O2 C1 -65.3(7) . .
O13 Gd1 O2 C1 154.7(7) . .
O45 Gd1 O2 C1 -137.3(7) 4_566 .
O37 Gd1 O2 C1 7.0(7) . .
O46 Gd1 O2 C1 80.3(7) . .
O28 Gd1 O2 C1 116.1(7) 2_654 .
O11 Gd1 O2 C1 -133.3(7) 4_566 .
C35 Gd1 O2 C1 98.4(7) 2_654 .
C14 Gd1 O2 C1 -134.9(7) 4_566 .
Gd2 Gd1 O2 C1 -129.9(8) . .
O38 Gd1 O2 Gd2 115.74(19) . .
O18 Gd1 O2 Gd2 64.51(13) . .
O13 Gd1 O2 Gd2 -75.41(13) . .
O45 Gd1 O2 Gd2 -7.41(19) 4_566 .
O37 Gd1 O2 Gd2 136.81(16) . .
O46 Gd1 O2 Gd2 -149.84(13) . .
O28 Gd1 O2 Gd2 -114.09(15) 2_654 .
O11 Gd1 O2 Gd2 -3.43(11) 4_566 .
C35 Gd1 O2 Gd2 -131.77(14) 2_654 .
C14 Gd1 O2 Gd2 -5.06(14) 4_566 .
O11 Gd2 O2 C1 164.1(3) 4_566 .
O35 Gd2 O2 C1 -52.0(3) . .
O36 Gd2 O2 C1 -137.6(3) . .
O12 Gd2 O2 C1 -116.8(3) . .
O19 Gd2 O2 C1 83.6(3) . .
O29 Gd2 O2 C1 105.8(3) . .
O30 Gd2 O2 C1 36.5(3) . .
O1 Gd2 O2 C1 -1.2(3) . .
C36 Gd2 O2 C1 69.1(3) . .
Gd1 Gd2 O2 C1 160.1(3) . .
O11 Gd2 O2 Gd1 3.93(12) 4_566 .
O35 Gd2 O2 Gd1 147.86(14) . .
O36 Gd2 O2 Gd1 62.2(2) . .
O12 Gd2 O2 Gd1 83.07(14) . .
O19 Gd2 O2 Gd1 -76.53(14) . .
O29 Gd2 O2 Gd1 -54.4(2) . .
O30 Gd2 O2 Gd1 -123.66(13) . .
O1 Gd2 O2 Gd1 -161.3(2) . .
C36 Gd2 O2 Gd1 -91.08(19) . .
C1 Gd2 O2 Gd1 -160.1(3) . .
O45 C14 O11 Gd2 179(100) . 4_665
C11 C14 O11 Gd2 -1.0(19) . 4_665
Gd1 C14 O11 Gd2 -180(100) 4_665 4_665
O45 C14 O11 Gd1 -1.0(4) . 4_665
C11 C14 O11 Gd1 178.8(4) . 4_665
O13 C15 O12 Gd2 16.6(8) . .
C16 C15 O12 Gd2 -162.8(3) . .
O11 Gd2 O12 C15 28.2(4) 4_566 .
O35 Gd2 O12 C15 -167.2(5) . .
O36 Gd2 O12 C15 116.0(5) . .
O19 Gd2 O12 C15 -24.3(5) . .
O29 Gd2 O12 C15 83.4(5) . .
O30 Gd2 O12 C15 -176.4(4) . .
O1 Gd2 O12 C15 -95.2(4) . .
O2 Gd2 O12 C15 -50.8(4) . .
C36 Gd2 O12 C15 118.2(5) . .
C1 Gd2 O12 C15 -73.8(4) . .
Gd1 Gd2 O12 C15 -14.4(4) . .
O12 C15 O13 Gd1 -1.1(9) . .
C16 C15 O13 Gd1 178.3(3) . .
O2 Gd1 O13 C15 34.3(5) . .
O38 Gd1 O13 C15 -156.4(4) . .
O18 Gd1 O13 C15 -27.5(6) . .
O45 Gd1 O13 C15 -94.0(5) 4_566 .
O37 Gd1 O13 C15 79.5(5) . .
O46 Gd1 O13 C15 128.9(5) . .
O28 Gd1 O13 C15 -175.2(5) 2_654 .
O11 Gd1 O13 C15 -43.7(5) 4_566 .
C35 Gd1 O13 C15 156.1(5) 2_654 .
C14 Gd1 O13 C15 -70.0(5) 4_566 .
Gd2 Gd1 O13 C15 -6.5(5) . .
O19 C22 O18 Gd1 -25.1(8) . .
C23 C22 O18 Gd1 153.4(3) . .
O2 Gd1 O18 C22 -8.2(4) . .
O38 Gd1 O18 C22 -160.0(4) . .
O13 Gd1 O18 C22 49.6(5) . .
O45 Gd1 O18 C22 117.4(4) 4_566 .
O37 Gd1 O18 C22 -83.5(4) . .
O46 Gd1 O18 C22 -88.1(5) . .
O28 Gd1 O18 C22 170.0(4) 2_654 .
O11 Gd1 O18 C22 65.9(4) 4_566 .
C35 Gd1 O18 C22 -139.9(5) 2_654 .
C14 Gd1 O18 C22 93.0(4) 4_566 .
Gd2 Gd1 O18 C22 28.8(4) . .
O18 C22 O19 Gd2 -15.3(8) . .
C23 C22 O19 Gd2 166.2(3) . .
O11 Gd2 O19 C22 -15.9(5) 4_566 .
O35 Gd2 O19 C22 155.8(4) . .
O36 Gd2 O19 C22 -81.4(5) . .
O12 Gd2 O19 C22 36.2(5) . .
O29 Gd2 O19 C22 -100.5(5) . .
O30 Gd2 O19 C22 -156.8(5) . .
O1 Gd2 O19 C22 116.4(5) . .
O2 Gd2 O19 C22 62.7(5) . .
C36 Gd2 O19 C22 -128.8(5) . .
C1 Gd2 O19 C22 90.4(5) . .
Gd1 Gd2 O19 C22 26.0(4) . .
O46 C35 O28 Gd1 -14.0(5) 2_644 2_644
C32 C35 O28 Gd1 162.6(4) . 2_644
O30 C36 O29 Gd2 -8.0(5) . .
C37 C36 O29 Gd2 169.2(4) . .
O11 Gd2 O29 C36 -156.6(3) 4_566 .
O35 Gd2 O29 C36 56.5(3) . .
O36 Gd2 O29 C36 116.1(3) . .
O12 Gd2 O29 C36 149.9(3) . .
O19 Gd2 O29 C36 -78.1(3) . .
O30 Gd2 O29 C36 4.3(3) . .
O1 Gd2 O29 C36 -31.8(3) . .
O2 Gd2 O29 C36 -100.2(3) . .
C1 Gd2 O29 C36 -63.4(4) . .
Gd1 Gd2 O29 C36 -129.2(3) . .
O29 C36 O30 Gd2 8.0(5) . .
C37 C36 O30 Gd2 -169.2(4) . .
O11 Gd2 O30 C36 20.6(3) 4_566 .
O35 Gd2 O30 C36 -137.1(3) . .
O36 Gd2 O30 C36 -64.6(3) . .
O12 Gd2 O30 C36 -128.0(3) . .
O19 Gd2 O30 C36 73.0(3) . .
O29 Gd2 O30 C36 -4.2(3) . .
O1 Gd2 O30 C36 147.6(3) . .
O2 Gd2 O30 C36 119.0(3) . .
C1 Gd2 O30 C36 134.4(3) . .
Gd1 Gd2 O30 C36 76.7(3) . .
N13 C43 O35 Gd2 -148.1(5) . .
O11 Gd2 O35 C43 142.8(6) 4_566 .
O36 Gd2 O35 C43 -165.4(7) . .
O12 Gd2 O35 C43 116.0(7) . .
O19 Gd2 O35 C43 -23.0(8) . .
O29 Gd2 O35 C43 -108.1(7) . .
O30 Gd2 O35 C43 -68.3(7) . .
O1 Gd2 O35 C43 16.1(7) . .
O2 Gd2 O35 C43 54.7(7) . .
C36 Gd2 O35 C43 -86.2(7) . .
C1 Gd2 O35 C43 34.7(7) . .
Gd1 Gd2 O35 C43 79.3(7) . .
N14 C46 O36 Gd2 152.1(6) . .
O11 Gd2 O36 C46 56.0(5) 4_566 .
O35 Gd2 O36 C46 -97.3(6) . .
O12 Gd2 O36 C46 -19.6(5) . .
O19 Gd2 O36 C46 118.5(5) . .
O29 Gd2 O36 C46 137.6(6) . .
O30 Gd2 O36 C46 -174.6(5) . .
O1 Gd2 O36 C46 -94.6(6) . .
O2 Gd2 O36 C46 0.5(7) . .
C36 Gd2 O36 C46 161.2(6) . .
C1 Gd2 O36 C46 -43.2(7) . .
Gd1 Gd2 O36 C46 35.0(6) . .
N15 C48 O37 Gd1 147.7(6) . .
O2 Gd1 O37 C48 175.5(7) . .
O38 Gd1 O37 C48 -17.3(7) . .
O18 Gd1 O37 C48 -96.4(7) . .
O13 Gd1 O37 C48 130.8(7) . .
O45 Gd1 O37 C48 -60.2(7) 4_566 .
O46 Gd1 O37 C48 80.9(7) . .
O28 Gd1 O37 C48 45.8(7) 2_654 .
O11 Gd1 O37 C48 -133.2(7) 4_566 .
C35 Gd1 O37 C48 66.4(7) 2_654 .
C14 Gd1 O37 C48 -101.8(7) 4_566 .
Gd2 Gd1 O37 C48 -158.6(7) . .
N16 C51 O38 Gd1 143.6(4) . .
O2 Gd1 O38 C51 -147.2(4) . .
O18 Gd1 O38 C51 -93.8(5) . .
O13 Gd1 O38 C51 50.4(6) . .
O45 Gd1 O38 C51 -12.7(5) 4_566 .
O37 Gd1 O38 C51 -168.4(5) . .
O46 Gd1 O38 C51 119.3(5) . .
O28 Gd1 O38 C51 68.7(5) 2_654 .
O11 Gd1 O38 C51 -43.4(5) 4_566 .
C35 Gd1 O38 C51 93.2(5) 2_654 .
C14 Gd1 O38 C51 -27.0(5) 4_566 .
Gd2 Gd1 O38 C51 -80.2(5) . .
O11 C14 O45 Gd1 1.2(5) . 4_665
C11 C14 O45 Gd1 -178.7(3) . 4_665
O2 Gd1 O46 C35 140.0(3) . 2_654
O38 Gd1 O46 C35 -75.7(3) . 2_654
O18 Gd1 O46 C35 -142.2(3) . 2_654
O13 Gd1 O46 C35 68.2(3) . 2_654
O45 Gd1 O46 C35 3.3(4) 4_566 2_654
O37 Gd1 O46 C35 -146.7(3) . 2_654
O28 Gd1 O46 C35 -7.4(3) 2_654 2_654
O11 Gd1 O46 C35 79.5(3) 4_566 2_654
C14 Gd1 O46 C35 36.1(4) 4_566 2_654
Gd2 Gd1 O46 C35 118.2(3) . 2_654
