#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:34:25 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/83/4348368.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_4348368
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         'C66 H74 Gd2 N20 O47'
_chemical_formula_sum            'C66 H74 Gd2 N20 O47'
_chemical_formula_weight         2213.95
_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_block_doi                 10.5517/ccx9mwp
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-09-07 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 101.392(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.103(4)
_cell_length_b                   30.424(6)
_cell_length_c                   23.434(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.07
_cell_volume                     9158(4)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46632
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.8130
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10(Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.927
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1232
_refine_ls_number_reflns         16077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0698P)²+20.0399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                12737
_reflns_number_total             16077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00193a2.cif
_cod_data_source_block           compound1
_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               4348368
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 0.14953(2) 0.230671(8) 0.271487(12) 0.01650(9) Uani 1 1 d .
Gd2 Gd -0.15218(2) 0.258308(8) 0.203412(12) 0.01652(9) Uani 1 1 d .
O1 O 0.0923(3) 0.22773(12) 0.36266(17) 0.0227(9) Uani 1 1 d .
O2 O -0.0434(3) 0.24378(12) 0.29406(17) 0.0203(8) Uani 1 1 d .
O3 O -0.4660(3) 0.25868(11) 0.68147(16) 0.0179(8) Uani 1 1 d .
O4 O -0.5812(3) 0.22641(13) 0.61350(17) 0.0249(9) Uani 1 1 d .
O5 O -0.3639(5) 0.2872(3) 0.3582(3) 0.084(2) Uani 1 1 d .
O6 O -0.3633(5) 0.2960(2) 0.4478(2) 0.0632(17) Uani 1 1 d .
O7 O -0.1231(4) 0.1756(2) 0.5649(2) 0.0614(16) Uani 1 1 d .
O8 O 0.0320(4) 0.1859(2) 0.5542(2) 0.0587(16) Uani 1 1 d .
O9 O -0.3022(4) 0.16125(15) 0.4452(2) 0.0439(13) Uani 1 1 d .
O10 O -0.4664(4) 0.17538(16) 0.4353(2) 0.0459(13) Uani 1 1 d .
O11 O -0.0822(4) 0.2807(2) 0.5741(3) 0.0632(16) Uani 1 1 d .
O12 O -0.1818(4) 0.33084(17) 0.5959(3) 0.0586(16) Uani 1 1 d .
O13 O 0.1113(3) 0.30693(12) 0.28463(18) 0.0251(9) Uani 1 1 d .
O14 O -0.0394(3) 0.32137(11) 0.22301(17) 0.0226(9) Uani 1 1 d .
O15 O 0.2524(3) 0.66398(12) 0.18296(17) 0.0244(9) Uani 1 1 d .
O16 O 0.2507(3) 0.67867(12) 0.27497(18) 0.0254(9) Uani 1 1 d .
O17 O -0.1295(3) 0.46841(13) 0.16616(19) 0.0315(10) Uani 1 1 d .
O18 O -0.0619(3) 0.52316(13) 0.2185(2) 0.0389(12) Uani 1 1 d .
O19 O 0.3594(4) 0.42344(15) 0.3255(3) 0.0525(15) Uani 1 1 d .
O20 O 0.3124(4) 0.49068(16) 0.3279(4) 0.088(3) Uani 1 1 d .
O21 O 0.0790(4) 0.50355(14) 0.3604(2) 0.0392(11) Uani 1 1 d .
O22 O 0.1308(6) 0.56685(18) 0.3935(2) 0.084(2) Uani 1 1 d .
O23 O 0.1810(4) 0.46549(14) 0.1630(2) 0.0396(11) Uani 1 1 d .
O24 O 0.1354(4) 0.51979(15) 0.1054(2) 0.0411(12) Uani 1 1 d .
O25 O 0.0429(3) 0.16615(11) 0.25259(18) 0.0227(9) Uani 1 1 d .
O26 O -0.1198(3) 0.18005(12) 0.20505(18) 0.0236(9) Uani 1 1 d .
O27 O -0.2414(3) -0.17612(12) 0.33111(17) 0.0239(9) Uani 1 1 d .
O28 O -0.2764(3) -0.18666(12) 0.23549(18) 0.0275(10) Uani 1 1 d .
O29 O 0.1226(4) 0.02020(15) 0.3329(2) 0.0441(12) Uani 1 1 d .
O30 O 0.0635(4) -0.03295(15) 0.2753(3) 0.0586(16) Uani 1 1 d .
O31 O -0.3673(4) 0.06384(15) 0.1744(3) 0.0552(16) Uani 1 1 d .
O32 O -0.3260(4) -0.00414(14) 0.1884(3) 0.0589(17) Uani 1 1 d .
O33 O -0.1709(4) 0.02350(13) 0.3452(2) 0.0376(11) Uani 1 1 d .
O34 O -0.1068(4) -0.02998(16) 0.4018(2) 0.0520(14) Uani 1 1 d .
O35 O -0.1039(6) -0.01754(16) 0.1390(3) 0.075(2) Uani 1 1 d .
O36 O -0.1420(10) -0.0812(2) 0.1138(3) 0.146(5) Uani 1 1 d .
O37 O 0.2981(3) 0.25735(13) 0.33503(19) 0.0276(10) Uani 1 1 d .
O38 O 0.2446(4) 0.27460(13) 0.21423(19) 0.0326(11) Uani 1 1 d .
O39 O -0.2733(4) 0.22828(14) 0.1258(2) 0.0356(11) Uani 1 1 d .
O40 O -0.2863(3) 0.22662(13) 0.2451(2) 0.0295(10) Uani 1 1 d .
O41 O -1.3791(4) 0.10723(16) 0.5363(2) 0.0487(13) Uani 1 1 d .
O42 O -1.1291(4) 0.13331(16) 0.3505(2) 0.0471(13) Uani 1 1 d .
O43 O -0.1608(7) 0.3450(3) 0.4495(5) 0.128(3) Uani 1 1 d .
O44 O -0.7632(3) 0.19280(15) 0.48612(19) 0.0357(11) Uani 1 1 d .
N1 N -0.3256(4) 0.28208(18) 0.4080(2) 0.0322(12) Uani 1 1 d .
N2 N -0.0604(4) 0.19162(19) 0.5387(2) 0.0335(13) Uani 1 1 d .
N3 N -0.3751(4) 0.17922(17) 0.4604(2) 0.0321(13) Uani 1 1 d .
N4 N -0.1686(4) 0.29550(19) 0.5777(2) 0.0353(13) Uani 1 1 d .
N5 N -0.0636(4) 0.48460(15) 0.2048(2) 0.0238(11) Uani 1 1 d .
N6 N 0.2933(4) 0.45264(17) 0.3156(3) 0.0395(15) Uani 1 1 d .
N7 N 0.1165(5) 0.53953(16) 0.3550(2) 0.0352(13) Uani 1 1 d .
N8 N 0.1607(4) 0.50407(15) 0.1541(2) 0.0256(11) Uani 1 1 d .
N9 N 0.0607(4) 0.00466(16) 0.2908(3) 0.0314(13) Uani 1 1 d .
N10 N -0.3040(4) 0.03469(17) 0.1896(3) 0.0379(14) Uani 1 1 d .
N11 N -0.1445(4) -0.01454(17) 0.3539(3) 0.0329(13) Uani 1 1 d .
N12 N -0.1348(5) -0.05281(17) 0.1482(2) 0.0386(14) Uani 1 1 d .
N13 N 0.3670(4) 0.29008(17) 0.4204(2) 0.0299(12) Uani 1 1 d .
N14 N 0.3553(5) 0.3300(2) 0.2045(3) 0.0442(16) Uani 1 1 d .
N15 N -0.3530(4) 0.19070(17) 0.0461(2) 0.0358(13) Uani 1 1 d .
N16 N -0.3899(4) 0.17315(18) 0.2682(3) 0.0437(15) Uani 1 1 d .
N17 N -1.3011(5) 0.0502(2) 0.4981(3) 0.0506(17) Uani 1 1 d .
N18 N -1.0091(4) 0.10745(17) 0.4267(3) 0.0385(14) Uani 1 1 d .
N19 N -0.0777(7) 0.4085(3) 0.4396(3) 0.070(2) Uani 1 1 d .
N20 N -0.6684(4) 0.13351(17) 0.5241(2) 0.0323(12) Uani 1 1 d .
C1 C -0.0027(4) 0.23583(16) 0.3466(2) 0.0183(12) Uani 1 1 d .
C2 C -0.0700(4) 0.23714(17) 0.3912(3) 0.0204(12) Uani 1 1 d .
C3 C -0.1660(4) 0.25757(17) 0.3798(3) 0.0208(12) Uani 1 1 d .
H3 H -0.1898 0.2711 0.3441 0.025 Uiso 1 1 calc R
C4 C -0.2266(5) 0.25774(19) 0.4220(3) 0.0231(13) Uani 1 1 d .
C5 C -0.1963(5) 0.23643(18) 0.4759(3) 0.0247(13) Uani 1 1 d .
C6 C -0.0991(5) 0.21663(19) 0.4856(3) 0.0251(13) Uani 1 1 d .
C7 C -0.0345(4) 0.21750(17) 0.4450(2) 0.0211(12) Uani 1 1 d .
H7 H 0.0316 0.2051 0.4538 0.025 Uiso 1 1 calc R
C8 C -0.2672(5) 0.23548(19) 0.5191(3) 0.0242(13) Uani 1 1 d .
C9 C -0.3546(5) 0.20884(19) 0.5108(3) 0.0256(13) Uani 1 1 d .
C10 C -0.4277(5) 0.21018(18) 0.5460(2) 0.0237(13) Uani 1 1 d .
H10 H -0.4858 0.1920 0.5386 0.028 Uiso 1 1 calc R
C11 C -0.4127(4) 0.23931(17) 0.5929(2) 0.0199(12) Uani 1 1 d .
C12 C -0.3285(5) 0.26683(18) 0.6023(3) 0.0254(13) Uani 1 1 d .
H12 H -0.3194 0.2869 0.6328 0.031 Uiso 1 1 calc R
C13 C -0.2567(5) 0.26464(19) 0.5660(3) 0.0269(14) Uani 1 1 d .
C14 C -0.4928(4) 0.24132(16) 0.6317(2) 0.0186(12) Uani 1 1 d .
C15 C 0.0439(4) 0.33192(17) 0.2564(2) 0.0187(12) Uani 1 1 d .
C16 C 0.0675(4) 0.38084(17) 0.2612(2) 0.0199(12) Uani 1 1 d .
C17 C -0.0067(5) 0.41082(17) 0.2343(2) 0.0217(12) Uani 1 1 d .
H17 H -0.0720 0.4013 0.2153 0.026 Uiso 1 1 calc R
C18 C 0.0178(4) 0.45498(17) 0.2362(3) 0.0202(12) Uani 1 1 d .
C19 C 0.1138(5) 0.47167(17) 0.2628(3) 0.0238(13) Uani 1 1 d .
C20 C 0.1860(5) 0.43998(18) 0.2893(3) 0.0256(13) Uani 1 1 d .
C21 C 0.1627(4) 0.39523(18) 0.2892(3) 0.0231(13) Uani 1 1 d .
H21 H 0.2119 0.3754 0.3082 0.028 Uiso 1 1 calc R
C22 C 0.1419(4) 0.51901(17) 0.2554(3) 0.0209(12) Uani 1 1 d .
C23 C 0.1443(4) 0.55128(18) 0.2991(3) 0.0233(13) Uani 1 1 d .
C24 C 0.1723(4) 0.59413(18) 0.2918(3) 0.0237(13) Uani 1 1 d .
H24 H 0.1746 0.6143 0.3219 0.028 Uiso 1 1 calc R
C25 C 0.1970(4) 0.60735(17) 0.2397(2) 0.0196(12) Uani 1 1 d .
C26 C 0.1903(4) 0.57756(18) 0.1947(3) 0.0220(12) Uani 1 1 d .
H26 H 0.2034 0.5864 0.1589 0.026 Uiso 1 1 calc R
C27 C 0.1640(4) 0.53413(18) 0.2035(3) 0.0210(12) Uani 1 1 d .
C28 C 0.2342(4) 0.65317(17) 0.2319(3) 0.0211(13) Uani 1 1 d .
C29 C -0.0473(5) 0.15556(17) 0.2296(3) 0.0224(13) Uani 1 1 d .
C30 C -0.0733(4) 0.10665(18) 0.2305(3) 0.0214(12) Uani 1 1 d .
C31 C 0.0022(5) 0.07764(17) 0.2568(3) 0.0240(13) Uani 1 1 d .
H31 H 0.0692 0.0875 0.2720 0.029 Uiso 1 1 calc R
C32 C -0.0225(5) 0.03356(18) 0.2604(3) 0.0251(13) Uani 1 1 d .
C33 C -0.1217(4) 0.01642(17) 0.2390(3) 0.0216(12) Uani 1 1 d .
C34 C -0.1950(4) 0.04753(18) 0.2137(3) 0.0258(13) Uani 1 1 d .
C35 C -0.1718(5) 0.09185(19) 0.2091(3) 0.0266(14) Uani 1 1 d .
H35 H -0.2232 0.1113 0.1916 0.032 Uiso 1 1 calc R
C36 C -0.1461(5) -0.03066(18) 0.2491(3) 0.0247(13) Uani 1 1 d .
C37 C -0.1584(4) -0.04528(18) 0.3033(3) 0.0239(13) Uani 1 1 d .
C38 C -0.1833(4) -0.08811(18) 0.3146(3) 0.0246(13) Uani 1 1 d .
H38 H -0.1876 -0.0965 0.3522 0.029 Uiso 1 1 calc R
C39 C -0.2017(4) -0.11838(17) 0.2699(3) 0.0218(13) Uani 1 1 d .
C40 C -0.1857(5) -0.10609(18) 0.2152(3) 0.0264(13) Uani 1 1 d .
H40 H -0.1953 -0.1263 0.1849 0.032 Uiso 1 1 calc R
C41 C -0.1554(5) -0.06369(19) 0.2063(3) 0.0282(14) Uani 1 1 d .
C42 C -0.2418(4) -0.16374(17) 0.2794(3) 0.0209(13) Uani 1 1 d .
C43 C 0.3224(5) 0.2571(2) 0.3888(3) 0.0297(15) Uani 1 1 d .
H43 H 0.3080 0.2318 0.4081 0.036 Uiso 1 1 calc R
C44 C 0.3888(5) 0.3311(2) 0.3926(3) 0.0374(16) Uani 1 1 d .
H44A H 0.3703 0.3279 0.3511 0.056 Uiso 1 1 calc R
H44B H 0.4617 0.3378 0.4036 0.056 Uiso 1 1 calc R
H44C H 0.3489 0.3545 0.4048 0.056 Uiso 1 1 calc R
C45 C 0.3921(6) 0.2886(3) 0.4837(3) 0.0426(17) Uani 1 1 d .
H45A H 0.3745 0.2602 0.4968 0.064 Uiso 1 1 calc R
H45B H 0.3531 0.3108 0.4992 0.064 Uiso 1 1 calc R
H45C H 0.4652 0.2938 0.4969 0.064 Uiso 1 1 calc R
C46 C 0.3256(6) 0.2934(3) 0.2232(3) 0.049(2) Uani 1 1 d .
H46 H 0.3778 0.2787 0.2489 0.058 Uiso 1 1 calc R
C47 C 0.2706(7) 0.3567(3) 0.1683(4) 0.067(3) Uani 1 1 d .
H47A H 0.2710 0.3522 0.1278 0.100 Uiso 1 1 calc R
H47B H 0.2818 0.3873 0.1776 0.100 Uiso 1 1 calc R
H47C H 0.2045 0.3478 0.1763 0.100 Uiso 1 1 calc R
C48 C 0.4508(10) 0.3494(4) 0.2146(5) 0.119(6) Uani 1 1 d .
H48A H 0.5025 0.3285 0.2319 0.179 Uiso 1 1 calc R
H48B H 0.4510 0.3738 0.2406 0.179 Uiso 1 1 calc R
H48C H 0.4662 0.3597 0.1785 0.179 Uiso 1 1 calc R
C49 C -0.3043(5) 0.2258(2) 0.0727(3) 0.0327(15) Uani 1 1 d .
H49 H -0.2933 0.2497 0.0500 0.039 Uiso 1 1 calc R
C50 C -0.3759(6) 0.1532(2) 0.0800(4) 0.053(2) Uani 1 1 d .
H50A H -0.3347 0.1285 0.0726 0.080 Uiso 1 1 calc R
H50B H -0.4484 0.1459 0.0690 0.080 Uiso 1 1 calc R
H50C H -0.3596 0.1604 0.1206 0.080 Uiso 1 1 calc R
C51 C -0.3842(6) 0.1894(3) -0.0171(3) 0.050(2) Uani 1 1 d .
H51A H -0.3704 0.2173 -0.0330 0.074 Uiso 1 1 calc R
H51B H -0.4572 0.1830 -0.0277 0.074 Uiso 1 1 calc R
H51C H -0.3454 0.1669 -0.0323 0.074 Uiso 1 1 calc R
C52 C -0.3001(5) 0.1913(2) 0.2685(3) 0.0284(14) Uani 1 1 d .
H52 H -0.2413 0.1765 0.2879 0.034 Uiso 1 1 calc R
C53 C -0.4018(6) 0.1319(2) 0.2978(3) 0.0436(18) Uani 1 1 d .
H53A H -0.3344 0.1209 0.3157 0.065 Uiso 1 1 calc R
H53B H -0.4364 0.1109 0.2700 0.065 Uiso 1 1 calc R
H53C H -0.4424 0.1368 0.3271 0.065 Uiso 1 1 calc R
C54 C -0.4831(8) 0.1929(5) 0.2356(9) 0.201(11) Uani 1 1 d .
H54A H -0.4649 0.2172 0.2134 0.201 Uiso 1 1 calc R
H54B H -0.5255 0.2032 0.2619 0.201 Uiso 1 1 calc R
H54C H -0.5212 0.1715 0.2097 0.201 Uiso 1 1 calc R
C55 C -1.3097(6) 0.0798(2) 0.5398(3) 0.0444(18) Uani 1 1 d .
H55 H -1.2591 0.0793 0.5737 0.053 Uiso 1 1 calc R
C56 C -1.3757(7) 0.0487(4) 0.4444(5) 0.090(4) Uani 1 1 d .
H56A H -1.4216 0.0242 0.4450 0.105 Uiso 1 1 calc R
H56B H -1.3400 0.0453 0.4126 0.105 Uiso 1 1 calc R
H56C H -1.4153 0.0754 0.4396 0.105 Uiso 1 1 calc R
C57 C -1.2221(8) 0.0165(3) 0.5088(4) 0.070(3) Uani 1 1 d .
H57A H -1.1795 0.0206 0.5467 0.105 Uiso 1 1 calc R
H57B H -1.1797 0.0183 0.4798 0.105 Uiso 1 1 calc R
H57C H -1.2548 -0.0119 0.5068 0.105 Uiso 1 1 calc R
C58 C -1.1057(6) 0.1155(2) 0.3978(3) 0.0408(18) Uani 1 1 d .
H58 H -1.1600 0.1067 0.4154 0.049 Uiso 1 1 calc R
C59 C -0.9897(9) 0.0850(3) 0.4821(4) 0.078(3) Uani 1 1 d .
H59A H -1.0516 0.0855 0.4983 0.107 Uiso 1 1 calc R
H59B H -0.9342 0.0994 0.5083 0.107 Uiso 1 1 calc R
H59C H -0.9706 0.0550 0.4767 0.107 Uiso 1 1 calc R
C60 C -0.9197(6) 0.1185(2) 0.4008(3) 0.0456(19) Uani 1 1 d .
H60A H -0.8835 0.0920 0.3944 0.068 Uiso 1 1 calc R
H60B H -0.8736 0.1375 0.4265 0.068 Uiso 1 1 calc R
H60C H -0.9433 0.1331 0.3642 0.068 Uiso 1 1 calc R
C61 C -0.1338(8) 0.3820(3) 0.4669(5) 0.072(3) Uani 1 1 d .
H61 H -0.1533 0.3921 0.5006 0.086 Uiso 1 1 calc R
C62 C -0.0413(17) 0.4495(5) 0.4647(7) 0.189(10) Uani 1 1 d .
H62A H -0.0602 0.4524 0.5020 0.190 Uiso 1 1 calc R
H62B H -0.0721 0.4729 0.4397 0.190 Uiso 1 1 calc R
H62C H 0.0331 0.4508 0.4693 0.190 Uiso 1 1 calc R
C63 C -0.0457(8) 0.3970(4) 0.3860(4) 0.077(3) Uani 1 1 d .
H63A H 0.0287 0.3941 0.3930 0.105 Uiso 1 1 calc R
H63B H -0.0674 0.4195 0.3575 0.105 Uiso 1 1 calc R
H63C H -0.0772 0.3695 0.3718 0.105 Uiso 1 1 calc R
C64 C -0.7271(5) 0.1693(2) 0.5271(3) 0.0303(14) Uani 1 1 d .
H64 H -0.7413 0.1767 0.5633 0.036 Uiso 1 1 calc R
C65 C -0.6471(6) 0.1176(2) 0.4692(3) 0.0402(17) Uani 1 1 d .
H65A H -0.6846 0.0907 0.4587 0.060 Uiso 1 1 calc R
H65B H -0.5738 0.1123 0.4732 0.060 Uiso 1 1 calc R
H65C H -0.6688 0.1392 0.4395 0.060 Uiso 1 1 calc R
C66 C -0.6233(7) 0.1082(2) 0.5754(3) 0.051(2) Uani 1 1 d .
H66A H -0.6381 0.1225 0.6094 0.076 Uiso 1 1 calc R
H66B H -0.5493 0.1063 0.5784 0.076 Uiso 1 1 calc R
H66C H -0.6527 0.0792 0.5723 0.076 Uiso 1 1 calc R
OW1 O 0.262(2) 0.4126(7) 0.4634(19) 0.64(4) Uani 1 1 d .
OW2 O -0.4452(15) 0.3955(11) 0.6105(8) 0.373(17) Uani 1 1 d .
OW3 O -0.411(2) 0.3990(9) 0.5386(9) 0.407(17) 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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201200046 2012
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
O37 Gd1 O3 145.35(13) . 4_665
O37 Gd1 O25 141.17(13) . .
O3 Gd1 O25 72.57(13) 4_665 .
O37 Gd1 O1 79.29(14) . .
O3 Gd1 O1 122.82(13) 4_665 .
O25 Gd1 O1 82.01(14) . .
O37 Gd1 O13 75.70(14) . .
O3 Gd1 O13 82.50(13) 4_665 .
O25 Gd1 O13 133.17(13) . .
O1 Gd1 O13 79.20(13) . .
O37 Gd1 O38 72.91(15) . .
O3 Gd1 O38 74.76(14) 4_665 .
O25 Gd1 O38 134.25(14) . .
O1 Gd1 O38 143.42(13) . .
O13 Gd1 O38 71.32(15) . .
O37 Gd1 O16 93.24(15) . 2_545
O3 Gd1 O16 89.75(13) 4_665 2_545
O25 Gd1 O16 74.42(13) . 2_545
O1 Gd1 O16 131.40(13) . 2_545
O13 Gd1 O16 145.61(14) . 2_545
O38 Gd1 O16 74.31(14) . 2_545
O37 Gd1 O15 73.77(13) . 2_545
O3 Gd1 O15 132.13(12) 4_665 2_545
O25 Gd1 O15 69.49(13) . 2_545
O1 Gd1 O15 79.40(13) . 2_545
O13 Gd1 O15 145.36(13) . 2_545
O38 Gd1 O15 113.93(15) . 2_545
O16 Gd1 O15 52.74(13) 2_545 2_545
O37 Gd1 O2 120.88(13) . .
O3 Gd1 O2 72.35(12) 4_665 .
O25 Gd1 O2 67.97(12) . .
O1 Gd1 O2 50.61(12) . .
O13 Gd1 O2 66.92(12) . .
O38 Gd1 O2 129.18(14) . .
O16 Gd1 O2 141.64(12) 2_545 .
O15 Gd1 O2 116.88(12) 2_545 .
O37 Gd1 C28 85.53(15) . 2_545
O3 Gd1 C28 110.12(15) 4_665 2_545
O25 Gd1 C28 66.95(14) . 2_545
O1 Gd1 C28 105.05(15) . 2_545
O13 Gd1 C28 159.74(14) . 2_545
O38 Gd1 C28 96.12(16) . 2_545
O16 Gd1 C28 26.45(15) 2_545 2_545
O15 Gd1 C28 26.59(15) 2_545 2_545
O2 Gd1 C28 131.19(14) . 2_545
O37 Gd1 C1 100.33(16) . .
O3 Gd1 C1 97.92(15) 4_665 .
O25 Gd1 C1 73.27(14) . .
O1 Gd1 C1 24.96(14) . .
O13 Gd1 C1 71.72(14) . .
O38 Gd1 C1 142.94(14) . .
O16 Gd1 C1 142.67(13) 2_545 .
O15 Gd1 C1 98.05(14) 2_545 .
O2 Gd1 C1 25.65(13) . .
C28 Gd1 C1 120.05(16) 2_545 .
O37 Gd1 Gd2 143.17(10) . .
O3 Gd1 Gd2 38.41(9) 4_665 .
O25 Gd1 Gd2 67.00(9) . .
O1 Gd1 Gd2 84.62(9) . .
O13 Gd1 Gd2 68.82(9) . .
O38 Gd1 Gd2 103.75(12) . .
O16 Gd1 Gd2 121.75(10) 2_545 .
O15 Gd1 Gd2 135.23(9) 2_545 .
O2 Gd1 Gd2 34.02(8) . .
C28 Gd1 Gd2 130.85(11) 2_545 .
C1 Gd1 Gd2 59.67(11) . .
O39 Gd2 O2 145.21(14) . .
O39 Gd2 O40 73.71(16) . .
O2 Gd2 O40 85.29(15) . .
O39 Gd2 O14 138.78(14) . .
O2 Gd2 O14 74.83(13) . .
O40 Gd2 O14 136.02(14) . .
O39 Gd2 O26 73.67(14) . .
O2 Gd2 O26 74.20(13) . .
O40 Gd2 O26 74.69(13) . .
O14 Gd2 O26 133.01(13) . .
O39 Gd2 O27 79.03(14) . 2_455
O2 Gd2 O27 130.35(13) . 2_455
O40 Gd2 O27 92.67(14) . 2_455
O14 Gd2 O27 72.87(13) . 2_455
O26 Gd2 O27 152.17(13) . 2_455
O39 Gd2 O28 115.55(15) . 2_455
O2 Gd2 O28 80.66(13) . 2_455
O40 Gd2 O28 69.23(13) . 2_455
O14 Gd2 O28 69.07(13) . 2_455
O26 Gd2 O28 137.26(13) . 2_455
O27 Gd2 O28 52.96(13) 2_455 2_455
O39 Gd2 O4 74.20(15) . 4_665
O2 Gd2 O4 122.26(13) . 4_665
O40 Gd2 O4 147.90(15) . 4_665
O14 Gd2 O4 72.40(13) . 4_665
O26 Gd2 O4 95.90(13) . 4_665
O27 Gd2 O4 81.64(13) 2_455 4_665
O28 Gd2 O4 126.82(13) 2_455 4_665
O39 Gd2 O3 106.37(14) . 4_665
O2 Gd2 O3 73.80(12) . 4_665
O40 Gd2 O3 141.89(12) . 4_665
O14 Gd2 O3 68.77(12) . 4_665
O26 Gd2 O3 69.17(12) . 4_665
O27 Gd2 O3 125.18(12) 2_455 4_665
O28 Gd2 O3 134.97(13) 2_455 4_665
O4 Gd2 O3 50.44(12) 4_665 4_665
O39 Gd2 C42 99.29(16) . 2_455
O2 Gd2 C42 104.87(15) . 2_455
O40 Gd2 C42 81.76(14) . 2_455
O14 Gd2 C42 66.65(14) . 2_455
O26 Gd2 C42 156.44(14) . 2_455
O27 Gd2 C42 26.75(15) 2_455 2_455
O28 Gd2 C42 26.34(15) 2_455 2_455
O4 Gd2 C42 103.85(15) 4_665 2_455
O3 Gd2 C42 133.88(13) 4_665 2_455
O39 Gd2 C14 90.38(16) . 4_665
O2 Gd2 C14 98.35(15) . 4_665
O40 Gd2 C14 155.05(14) . 4_665
O14 Gd2 C14 68.06(13) . 4_665
O26 Gd2 C14 82.53(14) . 4_665
O27 Gd2 C14 103.23(14) 2_455 4_665
O28 Gd2 C14 135.71(13) 2_455 4_665
O4 Gd2 C14 24.84(14) 4_665 4_665
O3 Gd2 C14 25.60(13) 4_665 4_665
C42 Gd2 C14 120.46(15) 2_455 4_665
O39 Gd2 Gd1 133.00(11) . .
O2 Gd2 Gd1 40.13(9) . .
O40 Gd2 Gd1 119.83(11) . .
O14 Gd2 Gd1 64.92(9) . .
O26 Gd2 Gd1 68.56(9) . .
O27 Gd2 Gd1 137.65(9) 2_455 .
O28 Gd2 Gd1 111.11(10) 2_455 .
O4 Gd2 Gd1 82.79(9) 4_665 .
O3 Gd2 Gd1 33.76(8) 4_665 .
C42 Gd2 Gd1 126.10(11) 2_455 .
C14 Gd2 Gd1 58.35(11) 4_665 .
C1 O1 Gd1 101.1(3) . .
C1 O2 Gd2 167.9(4) . .
C1 O2 Gd1 86.1(3) . .
Gd2 O2 Gd1 105.85(14) . .
C14 O3 Gd1 153.2(3) . 4_566
C14 O3 Gd2 89.9(3) . 4_566
Gd1 O3 Gd2 107.83(14) 4_566 4_566
C14 O4 Gd2 96.9(3) . 4_566
C15 O13 Gd1 131.4(3) . .
C15 O14 Gd2 138.5(3) . .
C28 O15 Gd1 89.8(3) . 2
C28 O16 Gd1 93.7(3) . 2
C29 O25 Gd1 139.7(3) . .
C29 O26 Gd2 135.0(4) . .
C42 O27 Gd2 91.8(3) . 2_445
C42 O28 Gd2 91.1(3) . 2_445
C43 O37 Gd1 131.1(4) . .
C46 O38 Gd1 135.3(5) . .
C49 O39 Gd2 147.5(4) . .
C52 O40 Gd2 136.0(4) . .
O5 N1 O6 123.5(6) . .
O5 N1 C4 118.0(5) . .
O6 N1 C4 118.5(5) . .
O8 N2 O7 121.8(6) . .
O8 N2 C6 119.4(5) . .
O7 N2 C6 118.7(5) . .
O9 N3 O10 124.4(6) . .
O9 N3 C9 118.9(5) . .
O10 N3 C9 116.7(5) . .
O12 N4 O11 123.8(6) . .
O12 N4 C13 118.9(6) . .
O11 N4 C13 116.7(5) . .
O18 N5 O17 123.8(5) . .
O18 N5 C18 119.0(5) . .
O17 N5 C18 117.2(4) . .
O20 N6 O19 122.9(5) . .
O20 N6 C20 119.1(5) . .
O19 N6 C20 118.0(5) . .
O22 N7 O21 123.1(6) . .
O22 N7 C23 117.8(5) . .
O21 N7 C23 119.1(5) . .
O23 N8 O24 123.4(5) . .
O23 N8 C27 119.7(5) . .
O24 N8 C27 116.9(5) . .
O30 N9 O29 123.3(5) . .
O30 N9 C32 119.0(6) . .
O29 N9 C32 117.6(5) . .
O32 N10 O31 123.8(6) . .
O32 N10 C34 118.1(5) . .
O31 N10 C34 118.0(5) . .
O33 N11 O34 124.7(6) . .
O33 N11 C37 118.5(6) . .
O34 N11 C37 116.8(5) . .
O36 N12 O35 121.8(6) . .
O36 N12 C41 117.7(5) . .
O35 N12 C41 120.3(5) . .
C43 N13 C45 122.5(5) . .
C43 N13 C44 120.3(5) . .
C45 N13 C44 117.1(5) . .
C46 N14 C48 130.3(9) . .
C46 N14 C47 115.0(7) . .
C48 N14 C47 114.7(9) . .
C49 N15 C50 120.2(6) . .
C49 N15 C51 120.7(6) . .
C50 N15 C51 119.1(6) . .
C52 N16 C54 119.9(7) . .
C52 N16 C53 123.1(6) . .
C54 N16 C53 117.0(7) . .
C55 N17 C56 121.2(7) . .
C55 N17 C57 120.6(8) . .
C56 N17 C57 117.9(7) . .
C58 N18 C59 121.5(7) . .
C58 N18 C60 120.3(6) . .
C59 N18 C60 118.0(7) . .
C61 N19 C62 120.3(9) . .
C61 N19 C63 123.4(8) . .
C62 N19 C63 116.2(9) . .
C64 N20 C66 122.0(6) . .
C64 N20 C65 121.9(5) . .
C66 N20 C65 116.0(6) . .
O1 C1 O2 122.2(5) . .
O1 C1 C2 118.9(5) . .
O2 C1 C2 118.9(5) . .
O1 C1 Gd1 54.0(3) . .
O2 C1 Gd1 68.2(3) . .
C2 C1 Gd1 172.9(4) . .
C3 C2 C7 119.9(5) . .
C3 C2 C1 121.1(5) . .
C7 C2 C1 119.0(5) . .
C2 C3 C4 119.4(5) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 122.7(5) . .
C3 C4 N1 116.4(5) . .
C5 C4 N1 120.9(5) . .
C6 C5 C4 115.8(5) . .
C6 C5 C8 123.4(6) . .
C4 C5 C8 120.8(5) . .
C5 C6 C7 122.8(6) . .
C5 C6 N2 121.3(5) . .
C7 C6 N2 115.8(5) . .
C2 C7 C6 119.2(5) . .
C2 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C9 C8 C13 115.5(5) . .
C9 C8 C5 121.4(5) . .
C13 C8 C5 122.7(5) . .
C10 C9 C8 123.4(6) . .
C10 C9 N3 117.4(5) . .
C8 C9 N3 119.1(5) . .
C9 C10 C11 118.8(5) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C12 C11 C10 119.9(5) . .
C12 C11 C14 120.7(5) . .
C10 C11 C14 119.4(5) . .
C11 C12 C13 119.7(6) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C12 C13 C8 122.6(5) . .
C12 C13 N4 117.2(5) . .
C8 C13 N4 120.2(5) . .
O4 C14 O3 122.7(5) . .
O4 C14 C11 119.3(5) . .
O3 C14 C11 118.0(5) . .
O4 C14 Gd2 58.3(3) . 4_566
O3 C14 Gd2 64.5(3) . 4_566
C11 C14 Gd2 177.3(4) . 4_566
O13 C15 O14 127.7(5) . .
O13 C15 C16 116.4(5) . .
O14 C15 C16 115.9(5) . .
C21 C16 C17 120.0(5) . .
C21 C16 C15 120.3(5) . .
C17 C16 C15 119.7(5) . .
C18 C17 C16 119.1(5) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C17 C18 C19 123.8(5) . .
C17 C18 N5 115.9(5) . .
C19 C18 N5 120.2(5) . .
C18 C19 C20 114.8(5) . .
C18 C19 C22 121.3(5) . .
C20 C19 C22 123.3(5) . .
C21 C20 C19 122.7(5) . .
C21 C20 N6 116.6(5) . .
C19 C20 N6 120.6(5) . .
C16 C21 C20 119.6(5) . .
C16 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C27 C22 C23 115.3(5) . .
C27 C22 C19 121.2(5) . .
C23 C22 C19 123.6(5) . .
C24 C23 C22 122.5(6) . .
C24 C23 N7 117.4(5) . .
C22 C23 N7 120.1(5) . .
C23 C24 C25 120.0(5) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 119.5(5) . .
C26 C25 C28 119.4(5) . .
C24 C25 C28 121.0(5) . .
C25 C26 C27 119.4(5) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C22 C27 C26 123.2(5) . .
C22 C27 N8 120.5(5) . .
C26 C27 N8 116.4(5) . .
O16 C28 O15 122.4(5) . .
O16 C28 C25 119.0(5) . .
O15 C28 C25 118.5(5) . .
O16 C28 Gd1 59.9(3) . 2
O15 C28 Gd1 63.6(3) . 2
C25 C28 Gd1 166.5(4) . 2
O25 C29 O26 128.0(5) . .
O25 C29 C30 116.3(5) . .
O26 C29 C30 115.7(5) . .
C35 C30 C31 119.7(5) . .
C35 C30 C29 120.9(5) . .
C31 C30 C29 119.2(5) . .
C30 C31 C32 119.5(6) . .
C30 C31 H31 120.3 . .
C32 C31 H31 120.3 . .
C31 C32 C33 123.4(5) . .
C31 C32 N9 116.7(5) . .
C33 C32 N9 119.9(5) . .
C34 C33 C32 114.4(5) . .
C34 C33 C36 124.5(5) . .
C32 C33 C36 120.8(5) . .
C35 C34 C33 123.2(5) . .
C35 C34 N10 115.8(5) . .
C33 C34 N10 121.0(5) . .
C30 C35 C34 119.7(5) . .
C30 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C37 C36 C41 114.5(5) . .
C37 C36 C33 121.3(5) . .
C41 C36 C33 124.1(5) . .
C38 C37 C36 123.5(5) . .
C38 C37 N11 115.9(5) . .
C36 C37 N11 120.6(5) . .
C39 C38 C37 119.9(6) . .
C39 C38 H38 120.1 . .
C37 C38 H38 120.1 . .
C38 C39 C40 119.0(5) . .
C38 C39 C42 120.9(5) . .
C40 C39 C42 120.1(5) . .
C41 C40 C39 119.5(5) . .
C41 C40 H40 120.3 . .
C39 C40 H40 120.3 . .
C40 C41 C36 123.1(6) . .
C40 C41 N12 117.4(5) . .
C36 C41 N12 119.4(5) . .
O28 C42 O27 123.5(5) . .
O28 C42 C39 118.0(5) . .
O27 C42 C39 118.4(5) . .
O28 C42 Gd2 62.6(3) . 2_445
O27 C42 Gd2 61.5(3) . 2_445
C39 C42 Gd2 170.7(4) . 2_445
O37 C43 N13 124.4(6) . .
O37 C43 H43 117.8 . .
N13 C43 H43 117.8 . .
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 . .
O38 C46 N14 132.6(9) . .
O38 C46 H46 113.7 . .
N14 C46 H46 113.7 . .
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 . .
N14 C48 H48A 109.5 . .
N14 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N14 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O39 C49 N15 123.6(6) . .
O39 C49 H49 118.2 . .
N15 C49 H49 118.2 . .
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 . .
N15 C51 H51A 109.5 . .
N15 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N15 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O40 C52 N16 125.4(6) . .
O40 C52 H52 117.3 . .
N16 C52 H52 117.3 . .
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 . .
N16 C54 H54A 109.5 . .
N16 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N16 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O41 C55 N17 125.0(8) . .
O41 C55 H55 117.5 . .
N17 C55 H55 117.5 . .
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 . .
N17 C57 H57A 109.5 . .
N17 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N17 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O42 C58 N18 125.9(7) . .
O42 C58 H58 117.0 . .
N18 C58 H58 117.0 . .
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 . .
N18 C60 H60A 109.5 . .
N18 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N18 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O43 C61 N19 123.1(10) . .
O43 C61 H61 118.5 . .
N19 C61 H61 118.5 . .
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 . .
N19 C63 H63A 109.5 . .
N19 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N19 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O44 C64 N20 124.9(6) . .
O44 C64 H64 117.5 . .
N20 C64 H64 117.5 . .
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 . .
N20 C66 H66A 109.5 . .
N20 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N20 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O37 2.350(4) .
Gd1 O3 2.363(4) 4_665
Gd1 O25 2.400(4) .
Gd1 O1 2.401(4) .
Gd1 O13 2.406(4) .
Gd1 O38 2.408(4) .
Gd1 O16 2.441(4) 2_545
Gd1 O15 2.523(4) 2_545
Gd1 O2 2.712(4) .
Gd1 C28 2.817(5) 2_545
Gd1 C1 2.914(6) .
Gd1 Gd2 4.0483(14) .
Gd2 O39 2.349(4) .
Gd2 O2 2.354(4) .
Gd2 O40 2.378(4) .
Gd2 O14 2.410(4) .
Gd2 O26 2.418(4) .
Gd2 O27 2.477(4) 2_455
Gd2 O28 2.502(4) 2_455
Gd2 O4 2.509(4) 4_665
Gd2 O3 2.642(4) 4_665
Gd2 C42 2.818(5) 2_455
Gd2 C14 2.928(6) 4_665
O1 C1 1.253(7) .
O2 C1 1.264(7) .
O3 C14 1.265(7) .
O3 Gd1 2.363(4) 4_566
O3 Gd2 2.642(4) 4_566
O4 C14 1.239(7) .
O4 Gd2 2.509(4) 4_566
O5 N1 1.186(7) .
O6 N1 1.215(7) .
O7 N2 1.219(7) .
O8 N2 1.206(7) .
O9 N3 1.214(7) .
O10 N3 1.230(7) .
O11 N4 1.237(7) .
O12 N4 1.181(7) .
O13 C15 1.251(7) .
O14 C15 1.253(7) .
O15 C28 1.261(7) .
O15 Gd1 2.523(4) 2
O16 C28 1.257(7) .
O16 Gd1 2.441(4) 2
O17 N5 1.225(6) .
O18 N5 1.215(6) .
O19 N6 1.230(7) .
O20 N6 1.207(7) .
O21 N7 1.216(6) .
O22 N7 1.214(7) .
O23 N8 1.213(6) .
O24 N8 1.221(6) .
O25 C29 1.240(7) .
O26 C29 1.254(7) .
O27 C42 1.269(7) .
O27 Gd2 2.477(4) 2_445
O28 C42 1.251(7) .
O28 Gd2 2.502(4) 2_445
O29 N9 1.241(7) .
O30 N9 1.204(7) .
O31 N10 1.218(7) .
O32 N10 1.215(7) .
O33 N11 1.214(7) .
O34 N11 1.226(7) .
O35 N12 1.181(7) .
O36 N12 1.174(8) .
O37 C43 1.237(8) .
O38 C46 1.186(8) .
O39 C49 1.233(8) .
O40 C52 1.234(7) .
O41 C55 1.225(8) .
O42 C58 1.217(8) .
O43 C61 1.226(11) .
O44 C64 1.216(7) .
N1 C4 1.473(8) .
N2 C6 1.461(8) .
N3 C9 1.468(8) .
N4 C13 1.471(8) .
N5 C18 1.477(7) .
N6 C20 1.471(8) .
N7 C23 1.473(8) .
N8 C27 1.470(7) .
N9 C32 1.471(7) .
N10 C34 1.481(8) .
N11 C37 1.493(8) .
N12 C41 1.475(8) .
N13 C43 1.315(8) .
N13 C45 1.456(8) .
N13 C44 1.462(8) .
N14 C46 1.288(9) .
N14 C48 1.360(11) .
N14 C47 1.496(11) .
N15 C49 1.333(8) .
N15 C50 1.455(9) .
N15 C51 1.458(9) .
N16 C52 1.299(8) .
N16 C54 1.439(12) .
N16 C53 1.455(8) .
N17 C55 1.348(9) .
N17 C56 1.433(11) .
N17 C57 1.445(10) .
N18 C58 1.335(9) .
N18 C59 1.446(10) .
N18 C60 1.461(9) .
N19 C61 1.336(11) .
N19 C62 1.420(13) .
N19 C63 1.444(11) .
N20 C64 1.343(8) .
N20 C66 1.450(8) .
N20 C65 1.452(8) .
C1 C2 1.495(8) .
C2 C3 1.381(8) .
C2 C7 1.389(8) .
C3 C4 1.386(8) .
C3 H3 0.9300 .
C4 C5 1.405(8) .
C5 C6 1.386(9) .
C5 C8 1.502(8) .
C6 C7 1.394(8) .
C7 H7 0.9300 .
C8 C9 1.385(8) .
C8 C13 1.399(8) .
C9 C10 1.383(8) .
C10 C11 1.395(8) .
C10 H10 0.9300 .
C11 C12 1.368(8) .
C11 C14 1.519(8) .
C12 C13 1.388(9) .
C12 H12 0.9300 .
C14 Gd2 2.928(6) 4_566
C15 C16 1.520(7) .
C16 C21 1.362(8) .
C16 C17 1.390(8) .
C17 C18 1.380(7) .
C17 H17 0.9300 .
C18 C19 1.385(8) .
C19 C20 1.406(8) .
C19 C22 1.505(7) .
C20 C21 1.395(8) .
C21 H21 0.9300 .
C22 C27 1.384(8) .
C22 C23 1.414(8) .
C23 C24 1.374(8) .
C24 C25 1.383(8) .
C24 H24 0.9300 .
C25 C26 1.380(8) .
C25 C28 1.500(7) .
C26 C27 1.391(8) .
C26 H26 0.9300 .
C28 Gd1 2.817(5) 2
C29 C30 1.528(7) .
C30 C35 1.366(8) .
C30 C31 1.377(8) .
C31 C32 1.386(8) .
C31 H31 0.9300 .
C32 C33 1.398(8) .
C33 C34 1.395(8) .
C33 C36 1.497(7) .
C34 C35 1.391(8) .
C35 H35 0.9300 .
C36 C37 1.385(8) .
C36 C41 1.409(8) .
C37 C38 1.381(8) .
C38 C39 1.379(8) .
C38 H38 0.9300 .
C39 C40 1.391(8) .
C39 C42 1.508(7) .
C40 C41 1.378(8) .
C40 H40 0.9300 .
C42 Gd2 2.818(5) 2_445
C43 H43 0.9300 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46 0.9300 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49 0.9300 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52 0.9300 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55 0.9300 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58 0.9300 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61 0.9300 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 H64 0.9300 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
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
O37 Gd1 Gd2 O39 167.1(2) . .
O3 Gd1 Gd2 O39 45.4(2) 4_665 .
O25 Gd1 Gd2 O39 -45.21(19) . .
O1 Gd1 Gd2 O39 -128.80(18) . .
O13 Gd1 Gd2 O39 150.72(19) . .
O38 Gd1 Gd2 O39 87.36(19) . .
O16 Gd1 Gd2 O39 7.50(19) 2_545 .
O15 Gd1 Gd2 O39 -59.7(2) 2_545 .
O2 Gd1 Gd2 O39 -129.5(2) . .
C28 Gd1 Gd2 O39 -23.5(2) 2_545 .
C1 Gd1 Gd2 O39 -128.67(19) . .
O37 Gd1 Gd2 O2 -63.4(2) . .
O3 Gd1 Gd2 O2 174.95(19) 4_665 .
O25 Gd1 Gd2 O2 84.29(17) . .
O1 Gd1 Gd2 O2 0.71(16) . .
O13 Gd1 Gd2 O2 -79.78(17) . .
O38 Gd1 Gd2 O2 -143.13(17) . .
O16 Gd1 Gd2 O2 137.00(17) 2_545 .
O15 Gd1 Gd2 O2 69.78(19) 2_545 .
C28 Gd1 Gd2 O2 106.0(2) 2_545 .
C1 Gd1 Gd2 O2 0.84(18) . .
O37 Gd1 Gd2 O40 -97.6(2) . .
O3 Gd1 Gd2 O40 140.75(18) 4_665 .
O25 Gd1 Gd2 O40 50.09(16) . .
O1 Gd1 Gd2 O40 -33.50(15) . .
O13 Gd1 Gd2 O40 -113.98(16) . .
O38 Gd1 Gd2 O40 -177.33(15) . .
O16 Gd1 Gd2 O40 102.80(16) 2_545 .
O15 Gd1 Gd2 O40 35.58(17) 2_545 .
O2 Gd1 Gd2 O40 -34.20(18) . .
C28 Gd1 Gd2 O40 71.8(2) 2_545 .
C1 Gd1 Gd2 O40 -33.36(16) . .
O37 Gd1 Gd2 O14 32.8(2) . .
O3 Gd1 Gd2 O14 -88.90(17) 4_665 .
O25 Gd1 Gd2 O14 -179.56(15) . .
O1 Gd1 Gd2 O14 96.85(14) . .
O13 Gd1 Gd2 O14 16.37(15) . .
O38 Gd1 Gd2 O14 -46.99(15) . .
O16 Gd1 Gd2 O14 -126.85(15) 2_545 .
O15 Gd1 Gd2 O14 165.92(16) 2_545 .
O2 Gd1 Gd2 O14 96.15(17) . .
C28 Gd1 Gd2 O14 -157.88(19) 2_545 .
C1 Gd1 Gd2 O14 96.98(16) . .
O37 Gd1 Gd2 O26 -154.1(2) . .
O3 Gd1 Gd2 O26 84.27(17) 4_665 .
O25 Gd1 Gd2 O26 -6.39(15) . .
O1 Gd1 Gd2 O26 -89.98(14) . .
O13 Gd1 Gd2 O26 -170.46(14) . .
O38 Gd1 Gd2 O26 126.18(15) . .
O16 Gd1 Gd2 O26 46.32(15) 2_545 .
O15 Gd1 Gd2 O26 -20.91(16) 2_545 .
O2 Gd1 Gd2 O26 -90.68(17) . .
C28 Gd1 Gd2 O26 15.29(19) 2_545 .
C1 Gd1 Gd2 O26 -89.85(15) . .
O37 Gd1 Gd2 O27 37.5(2) . 2_455
O3 Gd1 Gd2 O27 -84.12(19) 4_665 2_455
O25 Gd1 Gd2 O27 -174.78(18) . 2_455
O1 Gd1 Gd2 O27 101.64(16) . 2_455
O13 Gd1 Gd2 O27 21.15(17) . 2_455
O38 Gd1 Gd2 O27 -42.20(17) . 2_455
O16 Gd1 Gd2 O27 -122.06(17) 2_545 2_455
O15 Gd1 Gd2 O27 170.71(19) 2_545 2_455
O2 Gd1 Gd2 O27 100.93(19) . 2_455
C28 Gd1 Gd2 O27 -153.1(2) 2_545 2_455
C1 Gd1 Gd2 O27 101.77(18) . 2_455
O37 Gd1 Gd2 O28 -20.1(2) . 2_455
O3 Gd1 Gd2 O28 -141.77(17) 4_665 2_455
O25 Gd1 Gd2 O28 127.57(14) . 2_455
O1 Gd1 Gd2 O28 43.98(13) . 2_455
O13 Gd1 Gd2 O28 -36.50(14) . 2_455
O38 Gd1 Gd2 O28 -99.86(14) . 2_455
O16 Gd1 Gd2 O28 -179.72(14) 2_545 2_455
O15 Gd1 Gd2 O28 113.05(16) 2_545 2_455
O2 Gd1 Gd2 O28 43.28(16) . 2_455
C28 Gd1 Gd2 O28 149.25(19) 2_545 2_455
C1 Gd1 Gd2 O28 44.11(15) . 2_455
O37 Gd1 Gd2 O4 106.7(2) . 4_665
O3 Gd1 Gd2 O4 -15.00(16) 4_665 4_665
O25 Gd1 Gd2 O4 -105.66(14) . 4_665
O1 Gd1 Gd2 O4 170.76(13) . 4_665
O13 Gd1 Gd2 O4 90.27(14) . 4_665
O38 Gd1 Gd2 O4 26.92(14) . 4_665
O16 Gd1 Gd2 O4 -52.95(14) 2_545 4_665
O15 Gd1 Gd2 O4 -120.17(16) 2_545 4_665
O2 Gd1 Gd2 O4 170.05(16) . 4_665
C28 Gd1 Gd2 O4 -83.98(19) 2_545 4_665
C1 Gd1 Gd2 O4 170.89(15) . 4_665
O37 Gd1 Gd2 O3 121.7(2) . 4_665
O25 Gd1 Gd2 O3 -90.66(17) . 4_665
O1 Gd1 Gd2 O3 -174.25(16) . 4_665
O13 Gd1 Gd2 O3 105.27(17) . 4_665
O38 Gd1 Gd2 O3 41.92(17) . 4_665
O16 Gd1 Gd2 O3 -37.95(17) 2_545 4_665
O15 Gd1 Gd2 O3 -105.17(19) 2_545 4_665
O2 Gd1 Gd2 O3 -174.95(19) . 4_665
C28 Gd1 Gd2 O3 -69.0(2) 2_545 4_665
C1 Gd1 Gd2 O3 -174.11(17) . 4_665
O37 Gd1 Gd2 C42 4.8(2) . 2_455
O3 Gd1 Gd2 C42 -116.9(2) 4_665 2_455
O25 Gd1 Gd2 C42 152.43(18) . 2_455
O1 Gd1 Gd2 C42 68.84(17) . 2_455
O13 Gd1 Gd2 C42 -11.64(18) . 2_455
O38 Gd1 Gd2 C42 -75.00(18) . 2_455
O16 Gd1 Gd2 C42 -154.86(18) 2_545 2_455
O15 Gd1 Gd2 C42 137.9(2) 2_545 2_455
O2 Gd1 Gd2 C42 68.1(2) . 2_455
C28 Gd1 Gd2 C42 174.1(2) 2_545 2_455
C1 Gd1 Gd2 C42 68.97(19) . 2_455
O37 Gd1 Gd2 C14 111.5(2) . 4_665
O3 Gd1 Gd2 C14 -10.21(18) 4_665 4_665
O25 Gd1 Gd2 C14 -100.87(16) . 4_665
O1 Gd1 Gd2 C14 175.55(14) . 4_665
O13 Gd1 Gd2 C14 95.06(16) . 4_665
O38 Gd1 Gd2 C14 31.71(15) . 4_665
O16 Gd1 Gd2 C14 -48.16(15) 2_545 4_665
O15 Gd1 Gd2 C14 -115.38(17) 2_545 4_665
O2 Gd1 Gd2 C14 174.84(18) . 4_665
C28 Gd1 Gd2 C14 -79.2(2) 2_545 4_665
C1 Gd1 Gd2 C14 175.68(16) . 4_665
O37 Gd1 O1 C1 147.0(3) . .
O3 Gd1 O1 C1 -4.0(4) 4_665 .
O25 Gd1 O1 C1 -67.2(3) . .
O13 Gd1 O1 C1 69.7(3) . .
O38 Gd1 O1 C1 106.2(4) . .
O16 Gd1 O1 C1 -128.2(3) 2_545 .
O15 Gd1 O1 C1 -137.7(3) 2_545 .
O2 Gd1 O1 C1 0.8(3) . .
C28 Gd1 O1 C1 -130.7(3) 2_545 .
Gd2 Gd1 O1 C1 0.3(3) . .
O39 Gd2 O2 C1 -73.6(17) . .
O40 Gd2 O2 C1 -21.3(16) . .
O14 Gd2 O2 C1 119.1(16) . .
O26 Gd2 O2 C1 -96.7(16) . .
O27 Gd2 O2 C1 68.2(16) 2_455 .
O28 Gd2 O2 C1 48.4(16) 2_455 .
O4 Gd2 O2 C1 176.3(16) 4_665 .
O3 Gd2 O2 C1 -169.1(16) 4_665 .
C42 Gd2 O2 C1 58.9(16) 2_455 .
C14 Gd2 O2 C1 -176.5(16) 4_665 .
Gd1 Gd2 O2 C1 -172.0(17) . .
O39 Gd2 O2 Gd1 98.4(3) . .
O40 Gd2 O2 Gd1 150.71(15) . .
O14 Gd2 O2 Gd1 -68.91(14) . .
O26 Gd2 O2 Gd1 75.31(14) . .
O27 Gd2 O2 Gd1 -119.79(15) 2_455 .
O28 Gd2 O2 Gd1 -139.60(15) 2_455 .
O4 Gd2 O2 Gd1 -11.70(19) 4_665 .
O3 Gd2 O2 Gd1 2.92(11) 4_665 .
C42 Gd2 O2 Gd1 -129.12(14) 2_455 .
C14 Gd2 O2 Gd1 -4.44(15) 4_665 .
O37 Gd1 O2 C1 -40.3(3) . .
O3 Gd1 O2 C1 175.0(3) 4_665 .
O25 Gd1 O2 C1 97.2(3) . .
O1 Gd1 O2 C1 -0.8(3) . .
O13 Gd1 O2 C1 -95.7(3) . .
O38 Gd1 O2 C1 -132.9(3) . .
O16 Gd1 O2 C1 109.2(3) 2_545 .
O15 Gd1 O2 C1 46.1(3) 2_545 .
C28 Gd1 O2 C1 73.4(3) 2_545 .
Gd2 Gd1 O2 C1 178.3(4) . .
O37 Gd1 O2 Gd2 141.36(14) . .
O3 Gd1 O2 Gd2 -3.29(12) 4_665 .
O25 Gd1 O2 Gd2 -81.15(15) . .
O1 Gd1 O2 Gd2 -179.1(2) . .
O13 Gd1 O2 Gd2 85.95(15) . .
O38 Gd1 O2 Gd2 48.7(2) . .
O16 Gd1 O2 Gd2 -69.1(2) 2_545 .
O15 Gd1 O2 Gd2 -132.19(13) 2_545 .
C28 Gd1 O2 Gd2 -104.9(2) 2_545 .
C1 Gd1 O2 Gd2 -178.3(4) . .
O37 Gd1 O13 C15 164.0(5) . .
O3 Gd1 O13 C15 11.2(5) 4_665 .
O25 Gd1 O13 C15 -46.3(6) . .
O1 Gd1 O13 C15 -114.4(5) . .
O38 Gd1 O13 C15 87.5(5) . .
O16 Gd1 O13 C15 89.6(5) 2_545 .
O15 Gd1 O13 C15 -167.2(4) 2_545 .
O2 Gd1 O13 C15 -62.8(5) . .
C28 Gd1 O13 C15 141.3(5) 2_545 .
C1 Gd1 O13 C15 -89.8(5) . .
Gd2 Gd1 O13 C15 -26.0(5) . .
O39 Gd2 O14 C15 -153.8(5) . .
O2 Gd2 O14 C15 15.3(5) . .
O40 Gd2 O14 C15 81.5(6) . .
O26 Gd2 O14 C15 -35.0(6) . .
O27 Gd2 O14 C15 157.0(6) 2_455 .
O28 Gd2 O14 C15 100.9(6) 2_455 .
O4 Gd2 O14 C15 -116.5(6) 4_665 .
O3 Gd2 O14 C15 -62.9(5) 4_665 .
C42 Gd2 O14 C15 129.3(6) 2_455 .
C14 Gd2 O14 C15 -90.5(5) 4_665 .
Gd1 Gd2 O14 C15 -26.3(5) . .
O37 Gd1 O25 C29 155.7(6) . .
O3 Gd1 O25 C29 -34.1(6) 4_665 .
O1 Gd1 O25 C29 94.0(6) . .
O13 Gd1 O25 C29 27.0(7) . .
O38 Gd1 O25 C29 -80.5(6) . .
O16 Gd1 O25 C29 -128.9(6) 2_545 .
O15 Gd1 O25 C29 175.6(6) 2_545 .
O2 Gd1 O25 C29 43.4(6) . .
C28 Gd1 O25 C29 -155.8(6) 2_545 .
C1 Gd1 O25 C29 70.0(6) . .
Gd2 Gd1 O25 C29 6.5(6) . .
O39 Gd2 O26 C29 165.7(6) . .
O2 Gd2 O26 C29 -27.8(5) . .
O40 Gd2 O26 C29 -117.2(6) . .
O14 Gd2 O26 C29 22.7(6) . .
O27 Gd2 O26 C29 177.3(5) 2_455 .
O28 Gd2 O26 C29 -84.1(6) 2_455 .
O4 Gd2 O26 C29 94.1(5) 4_665 .
O3 Gd2 O26 C29 50.5(5) 4_665 .
C42 Gd2 O26 C29 -118.9(6) 2_455 .
C14 Gd2 O26 C29 73.1(5) 4_665 .
Gd1 Gd2 O26 C29 14.2(5) . .
O3 Gd1 O37 C43 147.1(5) 4_665 .
O25 Gd1 O37 C43 -49.6(6) . .
O1 Gd1 O37 C43 13.0(5) . .
O13 Gd1 O37 C43 94.4(5) . .
O38 Gd1 O37 C43 168.9(5) . .
O16 Gd1 O37 C43 -118.6(5) 2_545 .
O15 Gd1 O37 C43 -69.0(5) 2_545 .
O2 Gd1 O37 C43 43.0(5) . .
C28 Gd1 O37 C43 -93.3(5) 2_545 .
C1 Gd1 O37 C43 26.5(5) . .
Gd2 Gd1 O37 C43 78.7(5) . .
O37 Gd1 O38 C46 4.7(7) . .
O3 Gd1 O38 C46 172.1(7) 4_665 .
O25 Gd1 O38 C46 -142.2(7) . .
O1 Gd1 O38 C46 47.0(8) . .
O13 Gd1 O38 C46 85.0(7) . .
O16 Gd1 O38 C46 -93.8(7) 2_545 .
O15 Gd1 O38 C46 -58.1(7) 2_545 .
O2 Gd1 O38 C46 121.0(7) . .
C28 Gd1 O38 C46 -78.7(7) 2_545 .
C1 Gd1 O38 C46 89.2(8) . .
Gd2 Gd1 O38 C46 146.6(7) . .
O2 Gd2 O39 C49 -137.8(7) . .
O40 Gd2 O39 C49 167.0(8) . .
O14 Gd2 O39 C49 23.5(9) . .
O26 Gd2 O39 C49 -114.5(8) . .
O27 Gd2 O39 C49 71.0(8) 2_455 .
O28 Gd2 O39 C49 110.4(8) 2_455 .
O4 Gd2 O39 C49 -13.3(8) 4_665 .
O3 Gd2 O39 C49 -52.7(8) 4_665 .
C42 Gd2 O39 C49 88.5(8) 2_455 .
C14 Gd2 O39 C49 -32.4(8) 4_665 .
Gd1 Gd2 O39 C49 -77.1(8) . .
O39 Gd2 O40 C52 96.1(6) . .
O2 Gd2 O40 C52 -55.8(6) . .
O14 Gd2 O40 C52 -118.2(6) . .
O26 Gd2 O40 C52 19.1(6) . .
O27 Gd2 O40 C52 173.9(6) 2_455 .
O28 Gd2 O40 C52 -137.6(6) 2_455 .
O4 Gd2 O40 C52 95.4(6) 4_665 .
O3 Gd2 O40 C52 0.2(7) 4_665 .
C42 Gd2 O40 C52 -161.6(6) 2_455 .
C14 Gd2 O40 C52 43.9(8) 4_665 .
Gd1 Gd2 O40 C52 -34.5(6) . .
Gd1 O1 C1 O2 -1.5(5) . .
Gd1 O1 C1 C2 179.9(4) . .
Gd2 O2 C1 O1 173.6(13) . .
Gd1 O2 C1 O1 1.3(5) . .
Gd2 O2 C1 C2 -7.8(19) . .
Gd1 O2 C1 C2 179.9(4) . .
Gd2 O2 C1 Gd1 172.3(16) . .
O37 Gd1 C1 O1 -33.0(3) . .
O3 Gd1 C1 O1 176.6(3) 4_665 .
O25 Gd1 C1 O1 107.6(3) . .
O13 Gd1 C1 O1 -104.0(3) . .
O38 Gd1 C1 O1 -108.2(4) . .
O16 Gd1 C1 O1 76.5(4) 2_545 .
O15 Gd1 C1 O1 41.9(3) 2_545 .
O2 Gd1 C1 O1 -178.6(5) . .
C28 Gd1 C1 O1 57.8(4) 2_545 .
Gd2 Gd1 C1 O1 -179.7(3) . .
O37 Gd1 C1 O2 145.6(3) . .
O3 Gd1 C1 O2 -4.8(3) 4_665 .
O25 Gd1 C1 O2 -73.8(3) . .
O1 Gd1 C1 O2 178.6(5) . .
O13 Gd1 C1 O2 74.6(3) . .
O38 Gd1 C1 O2 70.4(4) . .
O16 Gd1 C1 O2 -104.9(3) 2_545 .
O15 Gd1 C1 O2 -139.5(3) 2_545 .
C28 Gd1 C1 O2 -123.6(3) 2_545 .
Gd2 Gd1 C1 O2 -1.1(2) . .
O37 Gd1 C1 C2 -34(3) . .
O3 Gd1 C1 C2 176(3) 4_665 .
O25 Gd1 C1 C2 107(3) . .
O1 Gd1 C1 C2 -1(3) . .
O13 Gd1 C1 C2 -105(3) . .
O38 Gd1 C1 C2 -109(3) . .
O16 Gd1 C1 C2 76(3) 2_545 .
O15 Gd1 C1 C2 41(3) 2_545 .
O2 Gd1 C1 C2 -179(100) . .
C28 Gd1 C1 C2 57(3) 2_545 .
Gd2 Gd1 C1 C2 180(100) . .
O1 C1 C2 C3 161.5(5) . .
O2 C1 C2 C3 -17.1(8) . .
Gd1 C1 C2 C3 162(3) . .
O1 C1 C2 C7 -18.3(7) . .
O2 C1 C2 C7 163.0(5) . .
Gd1 C1 C2 C7 -18(3) . .
C7 C2 C3 C4 -0.8(8) . .
C1 C2 C3 C4 179.4(5) . .
C2 C3 C4 C5 -2.4(9) . .
C2 C3 C4 N1 176.9(5) . .
O5 N1 C4 C3 24.4(9) . .
O6 N1 C4 C3 -155.2(6) . .
O5 N1 C4 C5 -156.2(7) . .
O6 N1 C4 C5 24.1(9) . .
C3 C4 C5 C6 2.8(8) . .
N1 C4 C5 C6 -176.6(5) . .
C3 C4 C5 C8 -176.7(5) . .
N1 C4 C5 C8 4.0(8) . .
C4 C5 C6 C7 0.0(8) . .
C8 C5 C6 C7 179.5(5) . .
C4 C5 C6 N2 -177.1(5) . .
C8 C5 C6 N2 2.4(9) . .
O8 N2 C6 C5 -158.5(6) . .
O7 N2 C6 C5 24.5(9) . .
O8 N2 C6 C7 24.2(9) . .
O7 N2 C6 C7 -152.8(6) . .
C3 C2 C7 C6 3.5(8) . .
C1 C2 C7 C6 -176.7(5) . .
C5 C6 C7 C2 -3.1(9) . .
N2 C6 C7 C2 174.1(5) . .
C6 C5 C8 C9 -105.4(7) . .
C4 C5 C8 C9 74.1(8) . .
C6 C5 C8 C13 82.2(8) . .
C4 C5 C8 C13 -98.3(7) . .
C13 C8 C9 C10 -0.2(9) . .
C5 C8 C9 C10 -173.1(6) . .
C13 C8 C9 N3 176.2(5) . .
C5 C8 C9 N3 3.3(9) . .
O9 N3 C9 C10 -146.0(6) . .
O10 N3 C9 C10 36.0(8) . .
O9 N3 C9 C8 37.4(8) . .
O10 N3 C9 C8 -140.6(6) . .
C8 C9 C10 C11 -0.9(9) . .
N3 C9 C10 C11 -177.4(5) . .
C9 C10 C11 C12 2.0(9) . .
C9 C10 C11 C14 179.6(5) . .
C10 C11 C12 C13 -2.0(9) . .
C14 C11 C12 C13 -179.6(5) . .
C11 C12 C13 C8 0.8(10) . .
C11 C12 C13 N4 179.1(6) . .
C9 C8 C13 C12 0.2(9) . .
C5 C8 C13 C12 173.0(6) . .
C9 C8 C13 N4 -178.0(6) . .
C5 C8 C13 N4 -5.2(9) . .
O12 N4 C13 C12 -33.5(9) . .
O11 N4 C13 C12 138.4(6) . .
O12 N4 C13 C8 144.8(7) . .
O11 N4 C13 C8 -43.2(9) . .
Gd2 O4 C14 O3 -1.9(5) 4_566 .
Gd2 O4 C14 C11 178.7(4) 4_566 .
Gd1 O3 C14 O4 134.4(6) 4_566 .
Gd2 O3 C14 O4 1.8(5) 4_566 .
Gd1 O3 C14 C11 -46.3(10) 4_566 .
Gd2 O3 C14 C11 -178.8(4) 4_566 .
Gd1 O3 C14 Gd2 132.5(8) 4_566 4_566
C12 C11 C14 O4 158.9(5) . .
C10 C11 C14 O4 -18.7(8) . .
C12 C11 C14 O3 -20.5(8) . .
C10 C11 C14 O3 161.9(5) . .
C12 C11 C14 Gd2 -177(100) . 4_566
C10 C11 C14 Gd2 5(8) . 4_566
Gd1 O13 C15 O14 20.9(9) . .
Gd1 O13 C15 C16 -156.4(4) . .
Gd2 O14 C15 O13 18.0(10) . .
Gd2 O14 C15 C16 -164.7(4) . .
O13 C15 C16 C21 7.6(8) . .
O14 C15 C16 C21 -170.0(5) . .
O13 C15 C16 C17 -175.7(5) . .
O14 C15 C16 C17 6.6(8) . .
C21 C16 C17 C18 0.4(9) . .
C15 C16 C17 C18 -176.3(5) . .
C16 C17 C18 C19 1.0(9) . .
C16 C17 C18 N5 177.9(5) . .
O18 N5 C18 C17 157.8(5) . .
O17 N5 C18 C17 -22.2(8) . .
O18 N5 C18 C19 -25.2(8) . .
O17 N5 C18 C19 154.8(6) . .
C17 C18 C19 C20 -1.0(9) . .
N5 C18 C19 C20 -177.8(5) . .
C17 C18 C19 C22 170.3(5) . .
N5 C18 C19 C22 -6.5(9) . .
C18 C19 C20 C21 -0.4(9) . .
C22 C19 C20 C21 -171.5(6) . .
C18 C19 C20 N6 175.6(6) . .
C22 C19 C20 N6 4.5(9) . .
O20 N6 C20 C21 -164.6(7) . .
O19 N6 C20 C21 13.5(9) . .
O20 N6 C20 C19 19.2(11) . .
O19 N6 C20 C19 -162.8(6) . .
C17 C16 C21 C20 -1.7(9) . .
C15 C16 C21 C20 175.0(5) . .
C19 C20 C21 C16 1.7(10) . .
N6 C20 C21 C16 -174.4(6) . .
C18 C19 C22 C27 -73.0(8) . .
C20 C19 C22 C27 97.5(7) . .
C18 C19 C22 C23 104.8(7) . .
C20 C19 C22 C23 -84.7(8) . .
C27 C22 C23 C24 -3.5(8) . .
C19 C22 C23 C24 178.6(5) . .
C27 C22 C23 N7 176.7(5) . .
C19 C22 C23 N7 -1.2(9) . .
O22 N7 C23 C24 -8.0(9) . .
O21 N7 C23 C24 170.9(6) . .
O22 N7 C23 C22 171.9(7) . .
O21 N7 C23 C22 -9.3(9) . .
C22 C23 C24 C25 1.6(9) . .
N7 C23 C24 C25 -178.6(5) . .
C23 C24 C25 C26 1.9(8) . .
C23 C24 C25 C28 -176.1(5) . .
C24 C25 C26 C27 -3.2(8) . .
C28 C25 C26 C27 174.8(5) . .
C23 C22 C27 C26 2.1(8) . .
C19 C22 C27 C26 -179.9(5) . .
C23 C22 C27 N8 -178.1(5) . .
C19 C22 C27 N8 -0.1(8) . .
C25 C26 C27 C22 1.2(9) . .
C25 C26 C27 N8 -178.7(5) . .
O23 N8 C27 C22 -30.1(8) . .
O24 N8 C27 C22 148.7(6) . .
O23 N8 C27 C26 149.8(5) . .
O24 N8 C27 C26 -31.4(7) . .
Gd1 O16 C28 O15 -12.2(6) 2 .
Gd1 O16 C28 C25 164.5(4) 2 .
Gd1 O15 C28 O16 11.8(5) 2 .
Gd1 O15 C28 C25 -164.9(4) 2 .
C26 C25 C28 O16 -172.5(5) . .
C24 C25 C28 O16 5.5(8) . .
C26 C25 C28 O15 4.4(8) . .
C24 C25 C28 O15 -177.7(5) . .
C26 C25 C28 Gd1 -91.1(18) . 2
C24 C25 C28 Gd1 86.9(18) . 2
Gd1 O25 C29 O26 1.1(11) . .
Gd1 O25 C29 C30 -179.8(4) . .
Gd2 O26 C29 O25 -16.4(10) . .
Gd2 O26 C29 C30 164.5(4) . .
O25 C29 C30 C35 176.5(6) . .
O26 C29 C30 C35 -4.3(8) . .
O25 C29 C30 C31 0.9(8) . .
O26 C29 C30 C31 -179.9(5) . .
C35 C30 C31 C32 1.0(9) . .
C29 C30 C31 C32 176.6(5) . .
C30 C31 C32 C33 -0.6(9) . .
C30 C31 C32 N9 -177.9(5) . .
O30 N9 C32 C31 -147.9(6) . .
O29 N9 C32 C31 34.7(8) . .
O30 N9 C32 C33 34.7(9) . .
O29 N9 C32 C33 -142.8(6) . .
C31 C32 C33 C34 -0.3(9) . .
N9 C32 C33 C34 177.0(5) . .
C31 C32 C33 C36 -174.3(6) . .
N9 C32 C33 C36 3.0(9) . .
C32 C33 C34 C35 0.9(9) . .
C36 C33 C34 C35 174.6(6) . .
C32 C33 C34 N10 -179.2(6) . .
C36 C33 C34 N10 -5.5(10) . .
O32 N10 C34 C35 174.3(6) . .
O31 N10 C34 C35 -8.7(9) . .
O32 N10 C34 C33 -5.7(10) . .
O31 N10 C34 C33 171.3(6) . .
C31 C30 C35 C34 -0.5(9) . .
C29 C30 C35 C34 -176.0(6) . .
C33 C34 C35 C30 -0.5(10) . .
N10 C34 C35 C30 179.6(6) . .
C34 C33 C36 C37 -99.7(7) . .
C32 C33 C36 C37 73.6(8) . .
C34 C33 C36 C41 82.2(8) . .
C32 C33 C36 C41 -104.5(7) . .
C41 C36 C37 C38 -3.3(9) . .
C33 C36 C37 C38 178.5(5) . .
C41 C36 C37 N11 176.4(5) . .
C33 C36 C37 N11 -1.9(9) . .
O33 N11 C37 C38 -145.7(6) . .
O34 N11 C37 C38 34.2(8) . .
O33 N11 C37 C36 34.6(8) . .
O34 N11 C37 C36 -145.5(6) . .
C36 C37 C38 C39 -2.9(9) . .
N11 C37 C38 C39 177.4(5) . .
C37 C38 C39 C40 5.7(9) . .
C37 C38 C39 C42 -172.4(5) . .
C38 C39 C40 C41 -2.3(9) . .
C42 C39 C40 C41 175.9(5) . .
C39 C40 C41 C36 -4.3(10) . .
C39 C40 C41 N12 177.3(5) . .
C37 C36 C41 C40 6.9(9) . .
C33 C36 C41 C40 -174.9(6) . .
C37 C36 C41 N12 -174.7(5) . .
C33 C36 C41 N12 3.5(9) . .
O36 N12 C41 C40 -2.4(11) . .
O35 N12 C41 C40 -176.4(7) . .
O36 N12 C41 C36 179.1(9) . .
O35 N12 C41 C36 5.1(10) . .
Gd2 O28 C42 O27 8.4(5) 2_445 .
Gd2 O28 C42 C39 -169.5(4) 2_445 .
Gd2 O27 C42 O28 -8.5(5) 2_445 .
Gd2 O27 C42 C39 169.4(4) 2_445 .
C38 C39 C42 O28 166.2(5) . .
C40 C39 C42 O28 -12.0(8) . .
C38 C39 C42 O27 -11.8(8) . .
C40 C39 C42 O27 170.0(5) . .
C38 C39 C42 Gd2 75(3) . 2_445
C40 C39 C42 Gd2 -103(3) . 2_445
Gd1 O37 C43 N13 -139.2(5) . .
C45 N13 C43 O37 178.6(6) . .
C44 N13 C43 O37 1.7(10) . .
Gd1 O38 C46 N14 -143.3(7) . .
C48 N14 C46 O38 -177.3(9) . .
C47 N14 C46 O38 6.3(12) . .
Gd2 O39 C49 N15 151.6(6) . .
C50 N15 C49 O39 2.5(10) . .
C51 N15 C49 O39 -177.7(6) . .
Gd2 O40 C52 N16 -151.2(5) . .
C54 N16 C52 O40 4.2(15) . .
C53 N16 C52 O40 -178.4(6) . .
C56 N17 C55 O41 -0.1(12) . .
C57 N17 C55 O41 -173.9(7) . .
C59 N18 C58 O42 -178.4(7) . .
C60 N18 C58 O42 -2.8(10) . .
C62 N19 C61 O43 -174.5(15) . .
C63 N19 C61 O43 1.9(17) . .
C66 N20 C64 O44 176.7(6) . .
C65 N20 C64 O44 -3.9(10) . .
