#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:25:09 +0300 (Tue, 05 May 2020) $
#$Revision: 251643 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703734.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_7703734
loop_
_publ_author_name
'Meng, Ting'
'Liu, Tong'
'Qin, Qi-Pin'
'Chen, Zi-Lu'
'Zou, Hua-Hong'
'Wang, Kai'
'Liang, Fu-Pei'
_publ_section_title
;
 Mitochondria-localizing dicarbohydrazide Ln complexes and their mechanism
 of in vitro anticancer activity.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4404
_journal_page_last               4415
_journal_paper_doi               10.1039/d0dt00210k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C71 H53 Gd5 N16 O22, 3(C H4 O)'
_chemical_formula_sum            'C74 H65 Gd5 N16 O25'
_chemical_formula_weight         2364.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-01 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                111.207(3)
_cell_angle_beta                 90.116(4)
_cell_angle_gamma                101.204(3)
_cell_formula_units_Z            2
_cell_length_a                   15.3903(11)
_cell_length_b                   17.2122(14)
_cell_length_c                   20.4239(16)
_cell_measurement_reflns_used    9064
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.41
_cell_volume                     4932.3(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            81851
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.175
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.387
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0905 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.7918.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       block
_exptl_crystal_F_000             2282
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.473
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         19104
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0880P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12387
_reflns_number_total             19104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00210k2.cif
_cod_data_source_block           mo_1203_1_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7703732--7703737.cif.'
_cod_database_code               7703734
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.649
_shelx_estimated_absorpt_t_min   0.473
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O22-H22A
 0.87 with sigma of 0.01
 H25-H22A
 2.2 with sigma of 0.02
 H19B-H23
 2.2 with sigma of 0.02
 C71-H22A
 2.030565 with sigma of 0.02
 Gd4-H22A
 2.963635 with sigma of 0.02
3. Rigid bond restraints
 O23, C73
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C71, O22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O23) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C57) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C54) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Rotating group:
 O19(H19A,H19B)
5.b Aromatic/amide H refined with riding coordinates:
 C54(H54), C3(H3), C22(H22), C7(H7), C10(H10), C52(H52), C40(H40), C41(H41),
 C32(H32), C34(H34), C45(H45), C11(H11), C15(H15), C2(H2), C21(H21), C51(H51),
 C33(H33), C5(H5), C46(H46), C59(H59), C37(H37), C16(H16), C35(H35), C4(H4),
 C29(H29), C24(H24), C56(H56), C58(H58), C26(H26), C28(H28), C27(H27), C57(H57)
5.c Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C65(H65A,H65B,H65C), C63(H63A,H63B,H63C), C69(H69A,H69B,
 H69C), C67(H67A,H67B,H67C), C71(H71A,H71B,H71C), C4AA(H4AA,H4AB,H4AC),
 C72(H72A,H72B,H72C), C73(H73A,H73B,H73C)
5.d Idealised tetrahedral OH refined as rotating group:
 O23(H23), O24(H24A), O25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd2 Gd 0.33934(3) 0.48683(3) 0.33787(2) 0.02291(11) Uani 1 1 d . . . . .
Gd1 Gd 0.46699(3) 0.31204(3) 0.28825(2) 0.02423(11) Uani 1 1 d . . . . .
Gd3 Gd 0.10545(3) 0.19275(3) 0.20142(2) 0.02591(12) Uani 1 1 d . . . . .
Gd4 Gd 0.33385(3) 0.28492(3) 0.12219(2) 0.02392(11) Uani 1 1 d D . . . .
Gd5 Gd 0.35608(3) 0.54468(3) 0.16771(2) 0.02660(12) Uani 1 1 d . . . . .
C54 C 0.0860(6) -0.0190(6) 0.1782(5) 0.034(2) Uani 1 1 d . U . . .
H54 H 0.099376 -0.072885 0.152261 0.040 Uiso 1 1 calc R . . . .
C61 C -0.0701(8) 0.1723(8) 0.0317(6) 0.068(4) Uani 1 1 d . . . . .
H61A H -0.036399 0.213398 0.013278 0.101 Uiso 1 1 calc GR . . . .
H61B H -0.126544 0.188462 0.046750 0.101 Uiso 1 1 calc GR . . . .
H61C H -0.081854 0.115288 -0.005328 0.101 Uiso 1 1 calc GR . . . .
O18 O 0.3591(4) 0.2081(4) 0.3042(3) 0.0315(15) Uani 1 1 d . . . . .
O1 O 0.5807(4) 0.2468(4) 0.2797(3) 0.0361(16) Uani 1 1 d . . . . .
O19 O 0.4600(4) 0.6011(4) 0.3993(3) 0.0311(15) Uani 1 1 d . . . . .
H19A H 0.456939 0.616910 0.445797 0.047 Uiso 1 1 d GR . . . .
H19B H 0.455377 0.647761 0.391154 0.047 Uiso 1 1 d DGR . . . .
C20 C 0.2218(5) 0.6450(6) 0.3767(5) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.7026(6) 0.0968(6) 0.3026(5) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.736852 0.057682 0.275933 0.047 Uiso 1 1 calc R . . . .
O9 O -0.0293(4) 0.2154(4) 0.1544(4) 0.0390(16) Uani 1 1 d . . . . .
O15 O 0.4448(4) 0.5131(4) 0.2537(3) 0.0275(14) Uani 1 1 d . . . . .
O11 O 0.0771(4) 0.3159(4) 0.2912(3) 0.0344(15) Uani 1 1 d . . . . .
C22 C 0.1561(6) 0.7181(6) 0.4784(5) 0.031(2) Uani 1 1 d . . . . .
H22 H 0.123889 0.760346 0.502828 0.038 Uiso 1 1 calc R . . . .
O21 O 0.4517(4) 0.2584(4) 0.1704(3) 0.0326(15) Uani 1 1 d . . . . .
O16 O 0.5339(4) 0.4417(4) 0.2816(3) 0.0324(15) Uani 1 1 d . . . . .
O14 O 0.2541(4) 0.4155(4) 0.1554(3) 0.0325(15) Uani 1 1 d . . . . .
O8 O 0.0217(4) 0.1297(4) 0.2617(4) 0.0408(17) Uani 1 1 d . . . . .
O6 O 0.4077(4) 0.4157(4) 0.1074(3) 0.0286(14) Uani 1 1 d . . . . .
N2 N 0.4656(5) 0.3664(5) 0.4682(4) 0.0311(18) Uani 1 1 d . . . . .
O4 O 0.2914(4) 0.5305(4) 0.0660(3) 0.0408(17) Uani 1 1 d . . . . .
N14 N 0.3497(5) 0.1331(5) 0.0408(4) 0.0273(17) Uani 1 1 d . . . . .
N6 N 0.2583(4) 0.6018(5) 0.4095(4) 0.0273(17) Uani 1 1 d . . . . .
N12 N 0.6275(5) 0.0975(5) -0.1343(4) 0.0358(19) Uani 1 1 d . . . . .
N13 N 0.5090(5) -0.0475(5) -0.1324(4) 0.0335(19) Uani 1 1 d . . . . .
C6 C 0.6019(6) 0.2123(6) 0.3818(5) 0.033(2) Uani 1 1 d . . . . .
N7 N 0.2020(5) 0.6508(5) 0.2628(4) 0.039(2) Uani 1 1 d . . . . .
N15 N 0.1866(5) 0.0191(5) 0.1121(4) 0.0334(19) Uani 1 1 d . . . . .
O12 O 0.1976(4) 0.4193(4) 0.3289(3) 0.0328(15) Uani 1 1 d . . . . .
C7 C 0.5529(6) 0.2693(6) 0.4279(5) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.552346 0.272815 0.475412 0.040 Uiso 1 1 calc R . . . .
O13 O 0.1715(4) 0.3001(4) 0.1584(3) 0.0298(14) Uani 1 1 d . . . . .
O17 O 0.2230(4) 0.2262(4) 0.2863(3) 0.0317(15) Uani 1 1 d . . . . .
C12 C 0.2649(5) 0.5732(6) 0.5787(4) 0.0246(19) Uani 1 1 d . . . . .
N10 N 0.5296(5) 0.4902(5) 0.0732(4) 0.0330(18) Uani 1 1 d . . . . .
N5 N 0.1265(5) 0.7383(5) 0.6235(4) 0.0305(18) Uani 1 1 d . . . . .
O3 O 0.2976(4) 0.5700(4) 0.2801(3) 0.0287(14) Uani 1 1 d . . . . .
N11 N 0.4529(5) 0.2708(5) 0.0325(4) 0.0293(17) Uani 1 1 d . . . . .
N1 N 0.5088(4) 0.3169(5) 0.4097(4) 0.0259(16) Uani 1 1 d . . . . .
O7 O 0.2330(4) 0.1647(4) 0.1350(3) 0.0268(14) Uani 1 1 d . . . . .
C14 C 0.2107(5) 0.6321(6) 0.6183(5) 0.028(2) Uani 1 1 d . . . . .
O5 O 0.4252(4) 0.6830(4) 0.2187(3) 0.0367(16) Uani 1 1 d . . . . .
C66 C 0.1790(6) 0.3761(6) 0.1617(4) 0.027(2) Uani 1 1 d . . . . .
C47 C 0.4986(6) 0.0294(6) -0.0925(4) 0.028(2) Uani 1 1 d . . . . .
O10 O 0.0425(4) 0.1273(4) 0.0798(3) 0.0415(17) Uani 1 1 d . . . . .
C36 C 0.5529(6) 0.7176(6) 0.1595(5) 0.032(2) Uani 1 1 d . . . . .
C10 C 0.3570(6) 0.4715(6) 0.5672(5) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.386220 0.440204 0.586877 0.040 Uiso 1 1 calc R . . . .
C50 C 0.2994(5) 0.0638(5) 0.0475(4) 0.0238(19) Uani 1 1 d . . . . .
C19 C 0.2408(5) 0.6133(6) 0.4764(5) 0.030(2) Uani 1 1 d . . . . .
O2 O 0.4144(4) 0.4095(4) 0.3834(3) 0.0272(14) Uani 1 1 d . . . . .
C43 C 0.4706(6) 0.1950(6) -0.0078(4) 0.027(2) Uani 1 1 d . . . . .
N3 N 0.3264(4) 0.5097(5) 0.4681(4) 0.0264(17) Uani 1 1 d . . . . .
O20 O 0.3397(3) 0.3502(4) 0.2491(3) 0.0258(14) Uani 1 1 d . . . . .
C52 C 0.3702(6) -0.0327(6) -0.0393(5) 0.031(2) Uani 1 1 d . . . . .
H52 H 0.375638 -0.088814 -0.067543 0.037 Uiso 1 1 calc R . . . .
C39 C 0.5050(6) 0.3405(6) 0.0295(5) 0.032(2) Uani 1 1 d . . . . .
N4 N 0.1992(5) 0.6392(5) 0.6856(4) 0.036(2) Uani 1 1 d . . . . .
C40 C 0.5785(6) 0.3406(7) -0.0110(4) 0.034(2) Uani 1 1 d . . . . .
H40 H 0.613991 0.392271 -0.011219 0.041 Uiso 1 1 calc R . . . .
C9 C 0.3653(5) 0.4638(6) 0.4973(5) 0.028(2) Uani 1 1 d . . . . .
C8 C 0.4193(5) 0.4108(6) 0.4465(4) 0.0243(19) Uani 1 1 d . . . . .
C41 C 0.5969(6) 0.2630(7) -0.0504(5) 0.037(2) Uani 1 1 d . . . . .
H41 H 0.646716 0.260391 -0.077885 0.044 Uiso 1 1 calc R . . . .
C70 C 0.5227(6) 0.5010(6) 0.2628(4) 0.030(2) Uani 1 1 d . . . . .
C53 C 0.2335(6) 0.0840(6) 0.1029(5) 0.030(2) Uani 1 1 d . . . . .
O22 O 0.2496(4) 0.2548(4) 0.0139(3) 0.0407(17) Uani 1 1 d D U . . .
H22A H 0.216(4) 0.2040(13) -0.008(2) 0.061 Uiso 1 1 d DR . . . .
C13 C 0.2788(5) 0.5641(6) 0.5093(4) 0.026(2) Uani 1 1 d . . . . .
C49 C 0.4139(6) 0.1195(6) -0.0044(5) 0.029(2) Uani 1 1 d . . . . .
C32 C 0.4863(6) 0.8275(6) 0.2424(5) 0.036(2) Uani 1 1 d . . . . .
H32 H 0.441471 0.843739 0.273408 0.043 Uiso 1 1 calc R . . . .
C34 C 0.6181(7) 0.8677(7) 0.1855(6) 0.046(3) Uani 1 1 d . . . . .
H34 H 0.662674 0.910103 0.178654 0.056 Uiso 1 1 calc R . . . .
C45 C 0.6349(7) 0.0202(6) -0.1731(5) 0.040(2) Uani 1 1 d . . . . .
H45 H 0.682341 0.013014 -0.203009 0.048 Uiso 1 1 calc R . . . .
C1 C 0.6153(5) 0.2026(6) 0.3105(5) 0.032(2) Uani 1 1 d . . . . .
C62 C -0.0176(6) 0.1719(7) 0.0928(5) 0.039(2) Uani 1 1 d . . . . .
N8 N 0.2228(5) 0.6150(5) 0.1916(4) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.3056(6) 0.5253(6) 0.6071(5) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.297724 0.530045 0.654431 0.039 Uiso 1 1 calc R . . . .
C15 C 0.1535(6) 0.6968(6) 0.7210(5) 0.036(2) Uani 1 1 d . . . . .
H15 H 0.144876 0.705793 0.769045 0.043 Uiso 1 1 calc R . . . .
C2 C 0.6652(6) 0.1444(6) 0.2716(5) 0.040(3) Uani 1 1 d . . . . .
H2 H 0.673887 0.137153 0.223875 0.048 Uiso 1 1 calc R . . . .
C21 C 0.1706(6) 0.7035(7) 0.4107(5) 0.039(2) Uani 1 1 d . . . . .
H21 H 0.145983 0.732776 0.386246 0.046 Uiso 1 1 calc R . . . .
C17 C 0.1751(5) 0.6798(6) 0.5878(4) 0.027(2) Uani 1 1 d . . . . .
C51 C 0.3069(6) -0.0195(6) 0.0080(5) 0.033(2) Uani 1 1 d . . . . .
H51 H 0.268531 -0.066406 0.013948 0.039 Uiso 1 1 calc R . . . .
C44 C 0.5566(6) 0.1036(6) -0.0939(5) 0.031(2) Uani 1 1 d . . . . .
C65 C 0.1001(6) 0.4175(7) 0.1741(5) 0.041(3) Uani 1 1 d . . . . .
H65A H 0.102934 0.454993 0.223741 0.062 Uiso 1 1 calc GR . . . .
H65B H 0.045339 0.373529 0.162462 0.062 Uiso 1 1 calc GR . . . .
H65C H 0.100387 0.451148 0.144275 0.062 Uiso 1 1 calc GR . . . .
C64 C 0.1151(6) 0.3888(6) 0.3295(5) 0.036(2) Uani 1 1 d . . . . .
C48 C 0.4269(6) 0.0383(6) -0.0453(4) 0.031(2) Uani 1 1 d . . . . .
C68 C 0.2754(6) 0.1900(7) 0.3060(5) 0.038(2) Uani 1 1 d . . . . .
C33 C 0.5502(7) 0.8902(7) 0.2325(5) 0.044(3) Uani 1 1 d . . . . .
H33 H 0.549066 0.948541 0.256983 0.053 Uiso 1 1 calc R . . . .
C38 C 0.4782(6) 0.4220(5) 0.0739(4) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.6412(6) 0.1633(7) 0.4108(6) 0.045(3) Uani 1 1 d . . . . .
H5 H 0.633492 0.170141 0.458563 0.054 Uiso 1 1 calc R . . . .
C63 C 0.0618(8) 0.4475(8) 0.3785(7) 0.090(5) Uani 1 1 d . . . . .
H63A H -0.000997 0.428515 0.361076 0.134 Uiso 1 1 calc GR . . . .
H63B H 0.083518 0.505737 0.380332 0.134 Uiso 1 1 calc GR . . . .
H63C H 0.068495 0.446285 0.425832 0.134 Uiso 1 1 calc GR . . . .
C69 C 0.6007(7) 0.5597(8) 0.2520(5) 0.051(3) Uani 1 1 d . . . . .
H69A H 0.612442 0.539545 0.202153 0.077 Uiso 1 1 calc GR . . . .
H69B H 0.652714 0.561190 0.280545 0.077 Uiso 1 1 calc GR . . . .
H69C H 0.588375 0.617035 0.266263 0.077 Uiso 1 1 calc GR . . . .
C42 C 0.5427(6) 0.1878(6) -0.0502(4) 0.032(2) Uani 1 1 d . . . . .
C18 C 0.1890(5) 0.6703(6) 0.5143(4) 0.027(2) Uani 1 1 d . . . . .
C31 C 0.4860(6) 0.7404(6) 0.2079(5) 0.036(2) Uani 1 1 d . . . . .
C60 C -0.0082(6) 0.0566(7) 0.2686(5) 0.034(2) Uani 1 1 d . . . . .
N9 N 0.5012(5) 0.5643(5) 0.1159(4) 0.0338(18) Uani 1 1 d . . . . .
C23 C 0.2424(6) 0.6216(6) 0.3024(5) 0.029(2) Uani 1 1 d . . . . .
C67 C 0.2387(7) 0.1210(7) 0.3339(6) 0.053(3) Uani 1 1 d . . . . .
H67A H 0.263405 0.070588 0.309869 0.079 Uiso 1 1 calc GR . . . .
H67B H 0.173803 0.105951 0.325412 0.079 Uiso 1 1 calc GR . . . .
H67C H 0.254998 0.141809 0.384672 0.079 Uiso 1 1 calc GR . . . .
C71 C 0.2160(8) 0.3194(8) -0.0122(6) 0.069(4) Uani 1 1 d D U . . .
H71A H 0.216824 0.300357 -0.063548 0.104 Uiso 1 1 calc GR . . . .
H71B H 0.254750 0.375836 0.009672 0.104 Uiso 1 1 calc GR . . . .
H71C H 0.155122 0.322374 0.000880 0.104 Uiso 1 1 calc GR . . . .
C46 C 0.5766(7) -0.0516(7) -0.1725(5) 0.046(3) Uani 1 1 d . . . . .
H46 H 0.585389 -0.106003 -0.202204 0.055 Uiso 1 1 calc R . . . .
C59 C -0.0720(7) 0.0511(7) 0.3187(6) 0.050(3) Uani 1 1 d . . . . .
H59 H -0.094114 0.100050 0.345278 0.060 Uiso 1 1 calc R . . . .
C37 C 0.5581(6) 0.6325(6) 0.1197(5) 0.035(2) Uani 1 1 d . . . . .
H37 H 0.608283 0.624429 0.093015 0.042 Uiso 1 1 calc R . . . .
C55 C 0.0213(7) -0.0167(7) 0.2311(6) 0.044(3) Uani 1 1 d . . . . .
C16 C 0.1173(6) 0.7453(6) 0.6893(5) 0.034(2) Uani 1 1 d . . . . .
H16 H 0.084477 0.785250 0.717003 0.041 Uiso 1 1 calc R . . . .
C35 C 0.6163(7) 0.7846(7) 0.1515(6) 0.048(3) Uani 1 1 d . . . . .
H35 H 0.660678 0.769506 0.119748 0.058 Uiso 1 1 calc R . . . .
C4 C 0.6896(6) 0.1066(7) 0.3729(6) 0.046(3) Uani 1 1 d . . . . .
H4 H 0.714530 0.073857 0.393748 0.055 Uiso 1 1 calc R . . . .
O23 O 0.4618(7) 0.7309(6) 0.3623(5) 0.095(3) Uani 1 1 d . U . . .
H23 H 0.438251 0.716170 0.321307 0.142 Uiso 1 1 calc DGR . . . .
C29 C 0.2189(8) 0.5194(8) -0.0396(6) 0.063(3) Uani 1 1 d . . . . .
H29 H 0.257892 0.485282 -0.065806 0.075 Uiso 1 1 calc R . . . .
O24 O 0.6365(5) 0.2360(5) 0.1436(4) 0.055(2) Uani 1 1 d . . . . .
H24A H 0.603357 0.240976 0.176913 0.083 Uiso 1 1 calc GR . . . .
O25 O 0.1315(6) 0.1127(5) -0.0363(4) 0.077(3) Uani 1 1 d . . . . .
H25 H 0.108802 0.101467 -0.002598 0.115 Uiso 1 1 calc DGR . . . .
C25 C 0.1674(7) 0.5961(8) 0.0731(6) 0.053(3) Uani 1 1 d . . . . .
N16 N 0.1254(5) 0.0427(5) 0.1637(4) 0.0342(19) Uani 1 1 d . . . . .
C24 C 0.1669(7) 0.6273(8) 0.1491(6) 0.052(3) Uani 1 1 d . . . . .
H24 H 0.123247 0.658899 0.169825 0.063 Uiso 1 1 calc R . . . .
C4AA C 0.6807(8) 0.3169(8) 0.1476(7) 0.067(4) Uani 1 1 d . . . . .
H4AA H 0.710251 0.311985 0.104279 0.101 Uiso 1 1 calc GR . . . .
H4AB H 0.725077 0.341795 0.188061 0.101 Uiso 1 1 calc GR . . . .
H4AC H 0.637665 0.353605 0.153329 0.101 Uiso 1 1 calc GR . . . .
C72 C 0.1348(9) 0.0379(8) -0.0912(7) 0.076(4) Uani 1 1 d . . . . .
H72A H 0.174952 0.050199 -0.125023 0.113 Uiso 1 1 calc GR . . . .
H72B H 0.075104 0.010999 -0.114772 0.113 Uiso 1 1 calc GR . . . .
H72C H 0.156537 -0.000797 -0.072963 0.113 Uiso 1 1 calc GR . . . .
C56 C -0.0129(9) -0.0944(8) 0.2421(7) 0.070(4) Uani 1 1 d . U . . .
H56 H 0.007967 -0.144550 0.216719 0.084 Uiso 1 1 calc R . . . .
C58 C -0.1007(9) -0.0222(8) 0.3286(8) 0.079(5) Uani 1 1 d . . . . .
H58 H -0.140143 -0.022987 0.364182 0.095 Uiso 1 1 calc R . . . .
C26 C 0.1010(10) 0.6145(12) 0.0375(7) 0.097(6) Uani 1 1 d . . . . .
H26 H 0.059906 0.645962 0.063605 0.116 Uiso 1 1 calc R . . . .
C28 C 0.1548(10) 0.5395(11) -0.0741(7) 0.089(5) Uani 1 1 d . . . . .
H28 H 0.151216 0.521237 -0.124041 0.107 Uiso 1 1 calc R . . . .
C27 C 0.0944(12) 0.5874(12) -0.0351(8) 0.113(7) Uani 1 1 d . . . . .
H27 H 0.049598 0.600785 -0.058791 0.135 Uiso 1 1 calc R . . . .
C30 C 0.2267(7) 0.5491(8) 0.0340(6) 0.052(3) Uani 1 1 d . . . . .
C57 C -0.0751(9) -0.0959(9) 0.2890(8) 0.081(4) Uani 1 1 d . U . . .
H57 H -0.100810 -0.147966 0.294200 0.098 Uiso 1 1 calc R . . . .
C73 C 0.4457(17) 0.8147(16) 0.4056(13) 0.198(11) Uani 1 1 d . U . . .
H73A H 0.404083 0.831294 0.379357 0.297 Uiso 1 1 calc GR . . . .
H73B H 0.501945 0.856759 0.417579 0.297 Uiso 1 1 calc GR . . . .
H73C H 0.420354 0.812199 0.448975 0.297 Uiso 1 1 calc GR . . . .
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd1 Gd2 Gd5 100.133(13) . . ?
O19 Gd2 Gd1 97.21(14) . . ?
O19 Gd2 Gd5 92.12(15) . . ?
O19 Gd2 O15 70.3(2) . . ?
O19 Gd2 N6 78.3(2) . . ?
O19 Gd2 N3 74.8(2) . . ?
O19 Gd2 O20 130.13(18) . . ?
O15 Gd2 Gd1 73.33(14) . . ?
O15 Gd2 Gd5 37.57(13) . . ?
O15 Gd2 N6 120.4(2) . . ?
O15 Gd2 N3 142.8(2) . . ?
N6 Gd2 Gd1 161.77(16) . . ?
N6 Gd2 Gd5 97.69(17) . . ?
N6 Gd2 N3 62.7(2) . . ?
O12 Gd2 Gd1 104.25(16) . . ?
O12 Gd2 Gd5 103.21(16) . . ?
O12 Gd2 O19 150.8(2) . . ?
O12 Gd2 O15 134.9(2) . . ?
O12 Gd2 N6 75.1(2) . . ?
O12 Gd2 O3 89.9(2) . . ?
O12 Gd2 O2 102.6(2) . . ?
O12 Gd2 N3 82.3(2) . . ?
O12 Gd2 O20 77.8(2) . . ?
O3 Gd2 Gd1 133.88(14) . . ?
O3 Gd2 Gd5 33.82(14) . . ?
O3 Gd2 O19 89.3(2) . . ?
O3 Gd2 O15 66.16(19) . . ?
O3 Gd2 N6 64.1(2) . . ?
O3 Gd2 O2 165.78(19) . . ?
O3 Gd2 N3 126.5(2) . . ?
O3 Gd2 O20 106.6(2) . . ?
O2 Gd2 Gd1 36.50(13) . . ?
O2 Gd2 Gd5 134.16(13) . . ?
O2 Gd2 O19 83.1(2) . . ?
O2 Gd2 O15 99.87(19) . . ?
O2 Gd2 N6 125.3(2) . . ?
O2 Gd2 N3 62.9(2) . . ?
O2 Gd2 O20 70.14(19) . . ?
N3 Gd2 Gd1 99.05(16) . . ?
N3 Gd2 Gd5 157.99(17) . . ?
O20 Gd2 Gd1 38.78(13) . . ?
O20 Gd2 Gd5 79.15(14) . . ?
O20 Gd2 O15 73.8(2) . . ?
O20 Gd2 N6 151.3(2) . . ?
O20 Gd2 N3 122.8(2) . . ?
Gd2 Gd1 Gd4 73.409(12) . . ?
O18 Gd1 Gd2 97.94(14) . . ?
O18 Gd1 Gd4 89.23(15) . . ?
O18 Gd1 O16 159.5(2) . . ?
O18 Gd1 N1 75.7(2) . . ?
O18 Gd1 O2 86.8(2) . . ?
O18 Gd1 O20 82.2(2) . . ?
O1 Gd1 Gd2 159.85(17) . . ?
O1 Gd1 Gd4 119.42(16) . . ?
O1 Gd1 O18 97.7(2) . . ?
O1 Gd1 O21 86.8(2) . . ?
O1 Gd1 O16 102.6(2) . . ?
O1 Gd1 N1 72.3(2) . . ?
O1 Gd1 O2 132.3(2) . . ?
O1 Gd1 O20 157.6(2) . . ?
O21 Gd1 Gd2 103.95(15) . . ?
O21 Gd1 Gd4 32.72(15) . . ?
O21 Gd1 O18 96.4(2) . . ?
O21 Gd1 O16 87.6(2) . . ?
O21 Gd1 N1 156.1(2) . . ?
O21 Gd1 O2 140.1(2) . . ?
O21 Gd1 O20 70.98(19) . . ?
O16 Gd1 Gd2 61.64(14) . . ?
O16 Gd1 Gd4 83.39(15) . . ?
O16 Gd1 N1 107.7(2) . . ?
O16 Gd1 O2 77.5(2) . . ?
O16 Gd1 O20 80.1(2) . . ?
N1 Gd1 Gd2 99.50(15) . . ?
N1 Gd1 Gd4 162.44(16) . . ?
O2 Gd1 Gd2 36.67(13) . . ?
O2 Gd1 Gd4 108.06(13) . . ?
O2 Gd1 N1 62.9(2) . . ?
O2 Gd1 O20 70.13(18) . . ?
O20 Gd1 Gd2 38.60(13) . . ?
O20 Gd1 Gd4 38.27(12) . . ?
O20 Gd1 N1 128.60(19) . . ?
O9 Gd3 C62 26.5(2) . . ?
O9 Gd3 N16 117.0(2) . . ?
O11 Gd3 O9 76.5(2) . . ?
O11 Gd3 O13 79.3(2) . . ?
O11 Gd3 O7 132.6(2) . . ?
O11 Gd3 O10 128.3(2) . . ?
O11 Gd3 C62 101.4(3) . . ?
O11 Gd3 N16 149.1(2) . . ?
O8 Gd3 O9 88.1(2) . . ?
O8 Gd3 O11 81.8(2) . . ?
O8 Gd3 O13 160.0(2) . . ?
O8 Gd3 O17 88.6(2) . . ?
O8 Gd3 O7 134.6(2) . . ?
O8 Gd3 O10 106.9(2) . . ?
O8 Gd3 C62 100.4(3) . . ?
O8 Gd3 N16 71.6(2) . . ?
O13 Gd3 O9 81.2(2) . . ?
O13 Gd3 O7 64.8(2) . . ?
O13 Gd3 O10 80.2(2) . . ?
O13 Gd3 C62 77.1(3) . . ?
O13 Gd3 N16 128.4(2) . . ?
O17 Gd3 O9 154.0(2) . . ?
O17 Gd3 O11 77.5(2) . . ?
O17 Gd3 O13 93.7(2) . . ?
O17 Gd3 O7 75.0(2) . . ?
O17 Gd3 O10 150.8(2) . . ?
O17 Gd3 C62 170.7(3) . . ?
O17 Gd3 N16 86.2(2) . . ?
O7 Gd3 O9 123.8(2) . . ?
O7 Gd3 O10 76.5(2) . . ?
O7 Gd3 C62 99.7(2) . . ?
O7 Gd3 N16 65.4(2) . . ?
O10 Gd3 O9 53.6(2) . . ?
O10 Gd3 C62 27.4(3) . . ?
O10 Gd3 N16 75.9(2) . . ?
N16 Gd3 C62 98.7(3) . . ?
O21 Gd4 Gd1 32.37(14) . . ?
O21 Gd4 O14 134.3(2) . . ?
O21 Gd4 O6 98.4(2) . . ?
O21 Gd4 N14 74.2(2) . . ?
O21 Gd4 O13 134.8(2) . . ?
O21 Gd4 N11 73.4(2) . . ?
O21 Gd4 O7 92.5(2) . . ?
O21 Gd4 C66 141.9(2) . . ?
O21 Gd4 O20 70.40(19) . . ?
O21 Gd4 O22 144.3(2) . . ?
O14 Gd4 Gd1 106.29(13) . . ?
O14 Gd4 C66 24.0(2) . . ?
O6 Gd4 Gd1 98.47(14) . . ?
O6 Gd4 O14 60.37(18) . . ?
O6 Gd4 N14 124.1(2) . . ?
O6 Gd4 O13 108.23(19) . . ?
O6 Gd4 N11 63.4(2) . . ?
O6 Gd4 C66 83.9(2) . . ?
N14 Gd4 Gd1 100.82(16) . . ?
N14 Gd4 O14 151.5(2) . . ?
N14 Gd4 O13 115.5(2) . . ?
N14 Gd4 C66 134.9(2) . . ?
O13 Gd4 Gd1 106.21(13) . . ?
O13 Gd4 O14 48.25(18) . . ?
O13 Gd4 C66 24.3(2) . . ?
N11 Gd4 Gd1 102.06(16) . . ?
N11 Gd4 O14 119.5(2) . . ?
N11 Gd4 N14 61.4(2) . . ?
N11 Gd4 O13 151.5(2) . . ?
N11 Gd4 C66 137.4(2) . . ?
O7 Gd4 Gd1 88.70(14) . . ?
O7 Gd4 O14 108.93(18) . . ?
O7 Gd4 O6 168.41(19) . . ?
O7 Gd4 N14 62.7(2) . . ?
O7 Gd4 O13 60.75(18) . . ?
O7 Gd4 N11 124.1(2) . . ?
O7 Gd4 C66 85.1(2) . . ?
C66 Gd4 Gd1 109.51(15) . . ?
O20 Gd4 Gd1 38.04(12) . . ?
O20 Gd4 O14 71.50(19) . . ?
O20 Gd4 O6 94.2(2) . . ?
O20 Gd4 N14 130.8(2) . . ?
O20 Gd4 O13 71.79(18) . . ?
O20 Gd4 N11 133.5(2) . . ?
O20 Gd4 O7 85.81(19) . . ?
O20 Gd4 C66 71.5(2) . . ?
O22 Gd4 Gd1 175.03(17) . . ?
O22 Gd4 O14 78.3(2) . . ?
O22 Gd4 O6 85.5(2) . . ?
O22 Gd4 N14 74.4(2) . . ?
O22 Gd4 O13 75.2(2) . . ?
O22 Gd4 N11 76.9(2) . . ?
O22 Gd4 O7 87.9(2) . . ?
O22 Gd4 C66 73.8(2) . . ?
O22 Gd4 O20 145.1(2) . . ?
O15 Gd5 Gd2 37.11(12) . . ?
O15 Gd5 N8 126.9(2) . . ?
O14 Gd5 Gd2 64.54(15) . . ?
O14 Gd5 O15 86.0(2) . . ?
O14 Gd5 O6 64.6(2) . . ?
O14 Gd5 N8 86.3(2) . . ?
O14 Gd5 N9 129.0(2) . . ?
O6 Gd5 Gd2 89.35(14) . . ?
O6 Gd5 O15 70.84(19) . . ?
O6 Gd5 N8 146.0(2) . . ?
O6 Gd5 N9 64.8(2) . . ?
O4 Gd5 Gd2 147.54(17) . . ?
O4 Gd5 O15 159.3(2) . . ?
O4 Gd5 O14 85.5(2) . . ?
O4 Gd5 O6 88.5(2) . . ?
O4 Gd5 O3 130.1(2) . . ?
O4 Gd5 O5 106.3(2) . . ?
O4 Gd5 N8 71.2(2) . . ?
O4 Gd5 N9 87.6(2) . . ?
O3 Gd5 Gd2 32.85(13) . . ?
O3 Gd5 O15 64.86(18) . . ?
O3 Gd5 O14 74.7(2) . . ?
O3 Gd5 O6 120.68(19) . . ?
O3 Gd5 N8 62.5(2) . . ?
O3 Gd5 N9 139.9(2) . . ?
O5 Gd5 Gd2 98.57(16) . . ?
O5 Gd5 O15 88.4(2) . . ?
O5 Gd5 O14 157.4(2) . . ?
O5 Gd5 O6 133.4(2) . . ?
O5 Gd5 O3 83.1(2) . . ?
O5 Gd5 N8 79.6(2) . . ?
O5 Gd5 N9 71.8(2) . . ?
N8 Gd5 Gd2 93.70(17) . . ?
N9 Gd5 Gd2 120.35(18) . . ?
N9 Gd5 O15 83.3(2) . . ?
N9 Gd5 N8 137.8(3) . . ?
C55 C54 H54 116.7 . . ?
N16 C54 H54 116.7 . . ?
N16 C54 C55 126.7(9) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
C68 O18 Gd1 139.3(6) . . ?
C1 O1 Gd1 139.6(6) . . ?
Gd2 O19 H19A 110.8 . . ?
Gd2 O19 H19B 110.1 . . ?
H19A O19 H19B 103.4 . . ?
N6 C20 C21 122.4(8) . . ?
N6 C20 C23 112.3(7) . . ?
C21 C20 C23 125.3(8) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(9) . . ?
C4 C3 H3 119.8 . . ?
C62 O9 Gd3 92.6(6) . . ?
Gd2 O15 Gd5 105.3(2) . . ?
C70 O15 Gd2 115.0(5) . . ?
C70 O15 Gd5 139.4(5) . . ?
C64 O11 Gd3 140.8(6) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C18 120.5(8) . . ?
C18 C22 H22 119.8 . . ?
Gd1 O21 Gd4 114.9(2) . . ?
C70 O16 Gd1 145.1(6) . . ?
Gd5 O14 Gd4 111.7(2) . . ?
C66 O14 Gd4 96.8(5) . . ?
C66 O14 Gd5 151.2(6) . . ?
C60 O8 Gd3 144.6(6) . . ?
Gd5 O6 Gd4 118.7(2) . . ?
C38 O6 Gd4 123.9(5) . . ?
C38 O6 Gd5 117.2(5) . . ?
C8 N2 N1 109.0(7) . . ?
C30 O4 Gd5 146.3(7) . . ?
C50 N14 Gd4 120.5(5) . . ?
C50 N14 C49 116.5(7) . . ?
C49 N14 Gd4 122.7(6) . . ?
C20 N6 Gd2 119.0(5) . . ?
C19 N6 Gd2 121.8(6) . . ?
C19 N6 C20 118.6(7) . . ?
C45 N12 C44 115.9(8) . . ?
C47 N13 C46 116.7(8) . . ?
C1 C6 C7 125.6(9) . . ?
C5 C6 C7 116.1(9) . . ?
C5 C6 C1 118.3(8) . . ?
C23 N7 N8 110.2(7) . . ?
C53 N15 N16 111.9(8) . . ?
C64 O12 Gd2 173.2(6) . . ?
C6 C7 H7 117.6 . . ?
N1 C7 C6 124.9(9) . . ?
N1 C7 H7 117.6 . . ?
Gd3 O13 Gd4 111.2(2) . . ?
C66 O13 Gd3 147.6(6) . . ?
C66 O13 Gd4 96.5(5) . . ?
C68 O17 Gd3 139.4(6) . . ?
C13 C12 C14 119.4(8) . . ?
C13 C12 C11 117.3(7) . . ?
C11 C12 C14 123.3(8) . . ?
C38 N10 N9 111.9(7) . . ?
C16 N5 C17 114.2(8) . . ?
Gd2 O3 Gd5 113.3(2) . . ?
C23 O3 Gd2 125.5(5) . . ?
C23 O3 Gd5 121.0(5) . . ?
C43 N11 Gd4 122.6(6) . . ?
C39 N11 Gd4 119.7(6) . . ?
C39 N11 C43 117.5(8) . . ?
N2 N1 Gd1 118.0(5) . . ?
C7 N1 Gd1 129.6(6) . . ?
C7 N1 N2 111.2(7) . . ?
Gd3 O7 Gd4 117.8(2) . . ?
C53 O7 Gd3 114.6(5) . . ?
C53 O7 Gd4 127.1(5) . . ?
N4 C14 C12 117.4(8) . . ?
N4 C14 C17 122.3(8) . . ?
C17 C14 C12 120.3(8) . . ?
C31 O5 Gd5 141.3(6) . . ?
O14 C66 Gd4 59.2(4) . . ?
O14 C66 O13 118.0(8) . . ?
O14 C66 C65 121.5(9) . . ?
O13 C66 Gd4 59.2(4) . . ?
O13 C66 C65 120.5(8) . . ?
C65 C66 Gd4 174.8(6) . . ?
N13 C47 C44 121.2(8) . . ?
N13 C47 C48 119.5(8) . . ?
C44 C47 C48 119.3(8) . . ?
C62 O10 Gd3 91.9(6) . . ?
C37 C36 C31 123.5(9) . . ?
C37 C36 C35 118.8(9) . . ?
C35 C36 C31 117.7(9) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C11 C10 C9 118.5(8) . . ?
N14 C50 C53 113.7(8) . . ?
N14 C50 C51 123.8(8) . . ?
C51 C50 C53 122.5(8) . . ?
N6 C19 C13 117.1(7) . . ?
N6 C19 C18 122.6(8) . . ?
C18 C19 C13 120.3(8) . . ?
Gd1 O2 Gd2 106.8(2) . . ?
C8 O2 Gd2 128.8(5) . . ?
C8 O2 Gd1 123.9(5) . . ?
N11 C43 C49 117.3(7) . . ?
N11 C43 C42 122.6(8) . . ?
C42 C43 C49 120.0(8) . . ?
C9 N3 Gd2 120.1(5) . . ?
C13 N3 Gd2 121.9(6) . . ?
C13 N3 C9 117.9(7) . . ?
Gd2 O20 Gd1 102.6(2) . . ?
Gd2 O20 Gd4 138.9(3) . . ?
Gd1 O20 Gd4 103.69(19) . . ?
C51 C52 H52 120.7 . . ?
C51 C52 C48 118.7(9) . . ?
C48 C52 H52 120.7 . . ?
N11 C39 C40 124.6(9) . . ?
N11 C39 C38 113.9(7) . . ?
C40 C39 C38 121.6(8) . . ?
C15 N4 C14 115.5(8) . . ?
C39 C40 H40 121.4 . . ?
C41 C40 C39 117.2(9) . . ?
C41 C40 H40 121.4 . . ?
C10 C9 C8 126.5(8) . . ?
N3 C9 C10 122.2(7) . . ?
N3 C9 C8 111.2(7) . . ?
N2 C8 C9 118.6(7) . . ?
O2 C8 N2 124.8(7) . . ?
O2 C8 C9 116.6(7) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(8) . . ?
C42 C41 H41 119.8 . . ?
O15 C70 C69 118.8(9) . . ?
O16 C70 O15 121.2(8) . . ?
O16 C70 C69 119.9(9) . . ?
N15 C53 O7 129.2(8) . . ?
N15 C53 C50 115.1(8) . . ?
O7 C53 C50 115.7(8) . . ?
Gd4 O22 H22A 120.1(17) . . ?
C71 O22 Gd4 127.7(6) . . ?
C71 O22 H22A 108.3(18) . . ?
C12 C13 C19 120.7(7) . . ?
N3 C13 C12 123.4(8) . . ?
N3 C13 C19 115.9(7) . . ?
N14 C49 C43 115.6(8) . . ?
N14 C49 C48 123.4(8) . . ?
C48 C49 C43 120.9(8) . . ?
C33 C32 H32 119.2 . . ?
C33 C32 C31 121.7(9) . . ?
C31 C32 H32 119.2 . . ?
C33 C34 H34 121.2 . . ?
C35 C34 H34 121.2 . . ?
C35 C34 C33 117.5(10) . . ?
N12 C45 H45 118.6 . . ?
N12 C45 C46 122.7(9) . . ?
C46 C45 H45 118.6 . . ?
O1 C1 C6 121.7(8) . . ?
O1 C1 C2 118.9(9) . . ?
C2 C1 C6 119.4(9) . . ?
C61 C62 Gd3 169.2(8) . . ?
O9 C62 Gd3 61.0(5) . . ?
O9 C62 C61 121.4(10) . . ?
O9 C62 O10 120.9(9) . . ?
O10 C62 Gd3 60.7(5) . . ?
O10 C62 C61 117.6(10) . . ?
N7 N8 Gd5 118.0(5) . . ?
C24 N8 Gd5 131.6(7) . . ?
C24 N8 N7 110.4(8) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(8) . . ?
C10 C11 H11 119.7 . . ?
N4 C15 H15 119.1 . . ?
N4 C15 C16 121.7(9) . . ?
C16 C15 H15 119.1 . . ?
C3 C2 H2 119.8 . . ?
C1 C2 C3 120.3(10) . . ?
C1 C2 H2 119.8 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(8) . . ?
C22 C21 H21 120.4 . . ?
N5 C17 C14 122.6(8) . . ?
N5 C17 C18 116.6(8) . . ?
C14 C17 C18 120.8(7) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.2(9) . . ?
C52 C51 H51 120.4 . . ?
N12 C44 C47 120.7(8) . . ?
N12 C44 C42 119.1(8) . . ?
C47 C44 C42 120.1(8) . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O11 C64 O12 123.8(8) . . ?
O11 C64 C63 119.3(9) . . ?
O12 C64 C63 116.9(9) . . ?
C52 C48 C47 121.8(8) . . ?
C49 C48 C47 119.8(9) . . ?
C49 C48 C52 118.4(8) . . ?
O18 C68 C67 116.9(8) . . ?
O17 C68 O18 123.6(10) . . ?
O17 C68 C67 119.4(8) . . ?
C32 C33 C34 120.5(10) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
O6 C38 C39 117.4(7) . . ?
N10 C38 O6 128.0(8) . . ?
N10 C38 C39 114.6(7) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 C6 122.4(10) . . ?
C4 C5 H5 118.8 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C43 C42 C44 119.7(8) . . ?
C41 C42 C43 117.8(8) . . ?
C41 C42 C44 122.5(8) . . ?
C22 C18 C17 124.8(7) . . ?
C19 C18 C22 116.5(8) . . ?
C19 C18 C17 118.6(8) . . ?
O5 C31 C36 121.8(9) . . ?
O5 C31 C32 120.2(8) . . ?
C32 C31 C36 117.9(9) . . ?
O8 C60 C59 119.9(9) . . ?
O8 C60 C55 122.9(8) . . ?
C55 C60 C59 117.1(9) . . ?
N10 N9 Gd5 117.4(5) . . ?
C37 N9 Gd5 131.6(6) . . ?
C37 N9 N10 111.1(8) . . ?
N7 C23 C20 118.0(8) . . ?
N7 C23 O3 124.7(8) . . ?
O3 C23 C20 117.2(8) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O22 C71 H71A 109.5 . . ?
O22 C71 H71B 109.5 . . ?
O22 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N13 C46 C45 122.7(9) . . ?
N13 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C60 C59 H59 119.5 . . ?
C58 C59 C60 120.9(10) . . ?
C58 C59 H59 119.5 . . ?
C36 C37 H37 116.7 . . ?
N9 C37 C36 126.6(9) . . ?
N9 C37 H37 116.7 . . ?
C60 C55 C54 122.1(9) . . ?
C60 C55 C56 120.1(9) . . ?
C56 C55 C54 117.8(9) . . ?
N5 C16 C15 123.6(8) . . ?
N5 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C36 C35 H35 117.7 . . ?
C34 C35 C36 124.6(10) . . ?
C34 C35 H35 117.7 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(10) . . ?
C5 C4 H4 120.3 . . ?
C73 O23 H23 109.5 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(13) . . ?
C30 C29 H29 119.9 . . ?
C4AA O24 H24A 109.5 . . ?
C72 O25 H25 109.5 . . ?
C26 C25 C24 115.6(11) . . ?
C30 C25 C24 125.4(10) . . ?
C30 C25 C26 119.0(11) . . ?
C54 N16 Gd3 131.5(6) . . ?
C54 N16 N15 112.2(8) . . ?
N15 N16 Gd3 116.0(6) . . ?
N8 C24 C25 124.6(10) . . ?
N8 C24 H24 117.7 . . ?
C25 C24 H24 117.7 . . ?
O24 C4AA H4AA 109.5 . . ?
O24 C4AA H4AB 109.5 . . ?
O24 C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
O25 C72 H72A 109.5 . . ?
O25 C72 H72B 109.5 . . ?
O25 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.8(11) . . ?
C57 C56 H56 120.1 . . ?
C59 C58 H58 119.0 . . ?
C59 C58 C57 122.1(11) . . ?
C57 C58 H58 119.0 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(14) . . ?
C27 C26 H26 119.6 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 119.9(13) . . ?
C27 C28 H28 120.0 . . ?
C26 C27 C28 119.6(14) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
O4 C30 C29 118.7(11) . . ?
O4 C30 C25 120.8(10) . . ?
C25 C30 C29 120.5(10) . . ?
C56 C57 C58 119.8(12) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
O23 C73 H73A 109.5 . . ?
O23 C73 H73B 109.5 . . ?
O23 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd2 Gd1 3.7466(6) . ?
Gd2 Gd5 3.9426(7) . ?
Gd2 O19 2.383(6) . ?
Gd2 O15 2.466(5) . ?
Gd2 N6 2.545(7) . ?
Gd2 O12 2.236(6) . ?
Gd2 O3 2.329(6) . ?
Gd2 O2 2.338(5) . ?
Gd2 N3 2.559(7) . ?
Gd2 O20 2.395(5) . ?
Gd1 Gd4 3.7913(6) . ?
Gd1 O18 2.310(6) . ?
Gd1 O1 2.231(6) . ?
Gd1 O21 2.238(6) . ?
Gd1 O16 2.321(6) . ?
Gd1 N1 2.528(7) . ?
Gd1 O2 2.328(5) . ?
Gd1 O20 2.404(5) . ?
Gd3 O9 2.440(6) . ?
Gd3 O11 2.366(6) . ?
Gd3 O8 2.187(6) . ?
Gd3 O13 2.381(6) . ?
Gd3 O17 2.339(6) . ?
Gd3 O7 2.415(5) . ?
Gd3 O10 2.433(6) . ?
Gd3 C62 2.789(10) . ?
Gd3 N16 2.496(8) . ?
Gd4 O21 2.260(6) . ?
Gd4 O14 2.644(6) . ?
Gd4 O6 2.440(6) . ?
Gd4 N14 2.600(7) . ?
Gd4 O13 2.642(6) . ?
Gd4 N11 2.576(7) . ?
Gd4 O7 2.429(6) . ?
Gd4 C66 3.056(9) . ?
Gd4 O20 2.417(5) . ?
Gd4 O22 2.396(6) . ?
Gd5 O15 2.492(6) . ?
Gd5 O14 2.390(6) . ?
Gd5 O6 2.406(6) . ?
Gd5 O4 2.213(7) . ?
Gd5 O3 2.390(6) . ?
Gd5 O5 2.259(6) . ?
Gd5 N8 2.539(8) . ?
Gd5 N9 2.489(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.466(13) . ?
C54 N16 1.249(12) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C62 1.489(14) . ?
O18 C68 1.268(10) . ?
O1 C1 1.326(11) . ?
O19 H19A 0.8921 . ?
O19 H19B 0.8922 . ?
C20 N6 1.356(11) . ?
C20 C21 1.386(12) . ?
C20 C23 1.476(12) . ?
C3 H3 0.9500 . ?
C3 C2 1.401(14) . ?
C3 C4 1.402(14) . ?
O9 C62 1.244(11) . ?
O15 C70 1.281(10) . ?
O11 C64 1.237(11) . ?
C22 H22 0.9500 . ?
C22 C21 1.340(12) . ?
C22 C18 1.438(12) . ?
O16 C70 1.253(10) . ?
O14 C66 1.253(10) . ?
O8 C60 1.310(11) . ?
O6 C38 1.291(9) . ?
N2 N1 1.444(9) . ?
N2 C8 1.320(11) . ?
O4 C30 1.338(12) . ?
N14 C50 1.343(11) . ?
N14 C49 1.348(10) . ?
N6 C19 1.344(11) . ?
N12 C45 1.306(12) . ?
N12 C44 1.368(10) . ?
N13 C47 1.321(11) . ?
N13 C46 1.323(11) . ?
C6 C7 1.428(11) . ?
C6 C1 1.423(13) . ?
C6 C5 1.410(13) . ?
N7 N8 1.424(10) . ?
N7 C23 1.307(11) . ?
N15 C53 1.282(12) . ?
N15 N16 1.414(9) . ?
O12 C64 1.278(10) . ?
C7 H7 0.9500 . ?
C7 N1 1.307(11) . ?
O13 C66 1.267(10) . ?
O17 C68 1.256(11) . ?
C12 C14 1.454(11) . ?
C12 C13 1.391(11) . ?
C12 C11 1.398(12) . ?
N10 C38 1.287(11) . ?
N10 N9 1.411(10) . ?
N5 C17 1.366(10) . ?
N5 C16 1.314(11) . ?
O3 C23 1.312(10) . ?
N11 C43 1.348(11) . ?
N11 C39 1.329(11) . ?
O7 C53 1.306(10) . ?
C14 N4 1.349(11) . ?
C14 C17 1.382(12) . ?
O5 C31 1.304(11) . ?
C66 C65 1.502(12) . ?
C47 C44 1.419(13) . ?
C47 C48 1.460(11) . ?
O10 C62 1.283(11) . ?
C36 C31 1.440(12) . ?
C36 C37 1.412(13) . ?
C36 C35 1.417(13) . ?
C10 H10 0.9500 . ?
C10 C9 1.394(12) . ?
C10 C11 1.374(12) . ?
C50 C53 1.511(11) . ?
C50 C51 1.396(12) . ?
C19 C13 1.454(12) . ?
C19 C18 1.397(11) . ?
O2 C8 1.282(9) . ?
C43 C49 1.442(12) . ?
C43 C42 1.406(11) . ?
N3 C9 1.364(11) . ?
N3 C13 1.349(10) . ?
C52 H52 0.9500 . ?
C52 C51 1.365(12) . ?
C52 C48 1.402(13) . ?
C39 C40 1.403(11) . ?
C39 C38 1.506(12) . ?
N4 C15 1.325(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.371(13) . ?
C9 C8 1.487(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.399(13) . ?
C70 C69 1.483(13) . ?
O22 H22A 0.879(9) . ?
O22 C71 1.561(14) . ?
C49 C48 1.398(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(13) . ?
C32 C31 1.405(13) . ?
C34 H34 0.9500 . ?
C34 C33 1.434(14) . ?
C34 C35 1.340(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(14) . ?
C1 C2 1.397(12) . ?
N8 C24 1.320(12) . ?
C11 H11 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.414(13) . ?
C2 H2 0.9500 . ?
C21 H21 0.9500 . ?
C17 C18 1.471(11) . ?
C51 H51 0.9500 . ?
C44 C42 1.458(12) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C64 C63 1.513(13) . ?
C68 C67 1.512(14) . ?
C33 H33 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.360(13) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C60 C59 1.436(12) . ?
C60 C55 1.382(13) . ?
N9 C37 1.298(12) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C46 H46 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.339(15) . ?
C37 H37 0.9500 . ?
C55 C56 1.435(16) . ?
C16 H16 0.9500 . ?
C35 H35 0.9500 . ?
C4 H4 0.9500 . ?
O23 H23 0.8400 . ?
O23 C73 1.46(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.377(16) . ?
C29 C30 1.398(15) . ?
O24 H24A 0.8400 . ?
O24 C4AA 1.399(13) . ?
O25 H25 0.8400 . ?
O25 C72 1.377(13) . ?
C25 C24 1.448(14) . ?
C25 C26 1.402(15) . ?
C25 C30 1.396(16) . ?
C24 H24 0.9500 . ?
C4AA H4AA 0.9800 . ?
C4AA H4AB 0.9800 . ?
C4AA H4AC 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.359(15) . ?
C58 H58 0.9500 . ?
C58 C57 1.368(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(18) . ?
C28 H28 0.9500 . ?
C28 C27 1.42(2) . ?
C27 H27 0.9500 . ?
C57 H57 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd2 O15 C70 O16 37.1(10) . . . . ?
Gd2 O15 C70 C69 -141.8(7) . . . . ?
Gd2 N6 C19 C13 6.9(11) . . . . ?
Gd2 N6 C19 C18 -173.6(6) . . . . ?
Gd2 O3 C23 C20 15.5(11) . . . . ?
Gd2 O3 C23 N7 -161.6(7) . . . . ?
Gd2 O2 C8 N2 -178.0(6) . . . . ?
Gd2 O2 C8 C9 4.7(11) . . . . ?
Gd2 N3 C9 C10 -177.3(7) . . . . ?
Gd2 N3 C9 C8 5.8(9) . . . . ?
Gd2 N3 C13 C12 174.9(6) . . . . ?
Gd2 N3 C13 C19 -4.3(10) . . . . ?
Gd1 O18 C68 O17 12.2(16) . . . . ?
Gd1 O18 C68 C67 -167.5(7) . . . . ?
Gd1 O1 C1 C6 -25.5(14) . . . . ?
Gd1 O1 C1 C2 153.8(7) . . . . ?
Gd1 O16 C70 O15 19.8(15) . . . . ?
Gd1 O16 C70 C69 -161.3(7) . . . . ?
Gd1 O2 C8 N2 10.5(12) . . . . ?
Gd1 O2 C8 C9 -166.8(6) . . . . ?
Gd3 O9 C62 C61 -167.8(10) . . . . ?
Gd3 O9 C62 O10 9.8(10) . . . . ?
Gd3 O11 C64 O12 -1.3(17) . . . . ?
Gd3 O11 C64 C63 176.4(9) . . . . ?
Gd3 O8 C60 C59 -175.2(8) . . . . ?
Gd3 O8 C60 C55 7.2(17) . . . . ?
Gd3 O13 C66 Gd4 149.1(11) . . . . ?
Gd3 O13 C66 O14 141.9(8) . . . . ?
Gd3 O13 C66 C65 -37.0(15) . . . . ?
Gd3 O17 C68 O18 118.0(10) . . . . ?
Gd3 O17 C68 C67 -62.3(13) . . . . ?
Gd3 O7 C53 N15 -14.9(12) . . . . ?
Gd3 O7 C53 C50 165.8(5) . . . . ?
Gd3 O10 C62 C61 167.9(9) . . . . ?
Gd3 O10 C62 O9 -9.9(10) . . . . ?
Gd4 O14 C66 O13 7.2(8) . . . . ?
Gd4 O14 C66 C65 -173.9(7) . . . . ?
Gd4 O6 C38 N10 -167.5(8) . . . . ?
Gd4 O6 C38 C39 12.9(11) . . . . ?
Gd4 N14 C50 C53 2.4(9) . . . . ?
Gd4 N14 C50 C51 -177.0(6) . . . . ?
Gd4 N14 C49 C43 -3.5(11) . . . . ?
Gd4 N14 C49 C48 175.9(6) . . . . ?
Gd4 O13 C66 O14 -7.2(8) . . . . ?
Gd4 O13 C66 C65 173.9(7) . . . . ?
Gd4 N11 C43 C49 6.1(10) . . . . ?
Gd4 N11 C43 C42 -171.7(6) . . . . ?
Gd4 N11 C39 C40 172.1(7) . . . . ?
Gd4 N11 C39 C38 -8.2(10) . . . . ?
Gd4 O7 C53 N15 173.8(7) . . . . ?
Gd4 O7 C53 C50 -5.5(11) . . . . ?
Gd5 O15 C70 O16 -135.7(7) . . . . ?
Gd5 O15 C70 C69 45.4(13) . . . . ?
Gd5 O14 C66 Gd4 -171.2(13) . . . . ?
Gd5 O14 C66 O13 -164.0(8) . . . . ?
Gd5 O14 C66 C65 14.9(17) . . . . ?
Gd5 O6 C38 N10 6.3(13) . . . . ?
Gd5 O6 C38 C39 -173.3(6) . . . . ?
Gd5 O4 C30 C29 179.5(8) . . . . ?
Gd5 O4 C30 C25 -1.3(19) . . . . ?
Gd5 O3 C23 C20 -169.7(6) . . . . ?
Gd5 O3 C23 N7 13.2(12) . . . . ?
Gd5 O5 C31 C36 -21.6(15) . . . . ?
Gd5 O5 C31 C32 156.6(7) . . . . ?
Gd5 N8 C24 C25 4.1(18) . . . . ?
Gd5 N9 C37 C36 3.5(15) . . . . ?
C54 C55 C56 C57 -177.9(12) . . . . ?
O1 C1 C2 C3 180.0(8) . . . . ?
C20 N6 C19 C13 178.2(8) . . . . ?
C20 N6 C19 C18 -2.2(13) . . . . ?
O8 C60 C59 C58 -177.3(12) . . . . ?
O8 C60 C55 C54 -2.7(16) . . . . ?
O8 C60 C55 C56 178.7(11) . . . . ?
N14 C50 C53 N15 -177.8(8) . . . . ?
N14 C50 C53 O7 1.6(11) . . . . ?
N14 C50 C51 C52 1.7(14) . . . . ?
N14 C49 C48 C47 -179.5(8) . . . . ?
N14 C49 C48 C52 0.1(14) . . . . ?
N6 C20 C21 C22 -0.1(15) . . . . ?
N6 C20 C23 N7 171.6(8) . . . . ?
N6 C20 C23 O3 -5.7(12) . . . . ?
N6 C19 C13 C12 179.1(8) . . . . ?
N6 C19 C13 N3 -1.6(12) . . . . ?
N6 C19 C18 C22 -1.2(13) . . . . ?
N6 C19 C18 C17 -178.7(8) . . . . ?
N12 C45 C46 N13 -0.3(17) . . . . ?
N12 C44 C42 C43 -179.4(8) . . . . ?
N12 C44 C42 C41 3.1(14) . . . . ?
N13 C47 C44 N12 -3.0(14) . . . . ?
N13 C47 C44 C42 179.0(8) . . . . ?
N13 C47 C48 C52 2.2(13) . . . . ?
N13 C47 C48 C49 -178.2(8) . . . . ?
C6 C7 N1 Gd1 12.1(14) . . . . ?
C6 C7 N1 N2 179.3(8) . . . . ?
C6 C1 C2 C3 -0.7(14) . . . . ?
C6 C5 C4 C3 1.0(16) . . . . ?
N7 N8 C24 C25 -177.6(11) . . . . ?
C7 C6 C1 O1 -1.0(15) . . . . ?
C7 C6 C1 C2 179.7(9) . . . . ?
C7 C6 C5 C4 -180.0(10) . . . . ?
C12 C14 N4 C15 176.5(8) . . . . ?
C12 C14 C17 N5 -177.5(8) . . . . ?
C12 C14 C17 C18 1.8(13) . . . . ?
N10 N9 C37 C36 -177.8(9) . . . . ?
N5 C17 C18 C22 0.5(13) . . . . ?
N5 C17 C18 C19 177.8(8) . . . . ?
N11 C43 C49 N14 -1.6(12) . . . . ?
N11 C43 C49 C48 179.0(8) . . . . ?
N11 C43 C42 C41 -0.8(13) . . . . ?
N11 C43 C42 C44 -178.4(8) . . . . ?
N11 C39 C40 C41 0.4(14) . . . . ?
N11 C39 C38 O6 -2.3(12) . . . . ?
N11 C39 C38 N10 178.0(8) . . . . ?
N1 N2 C8 O2 -0.1(12) . . . . ?
N1 N2 C8 C9 177.1(7) . . . . ?
C14 C12 C13 C19 0.7(13) . . . . ?
C14 C12 C13 N3 -178.5(8) . . . . ?
C14 C12 C11 C10 -179.2(9) . . . . ?
C14 N4 C15 C16 1.8(13) . . . . ?
C14 C17 C18 C22 -178.8(8) . . . . ?
C14 C17 C18 C19 -1.5(13) . . . . ?
C47 N13 C46 C45 0.7(15) . . . . ?
C47 C44 C42 C43 -1.3(13) . . . . ?
C47 C44 C42 C41 -178.9(9) . . . . ?
C10 C9 C8 N2 -0.7(14) . . . . ?
C10 C9 C8 O2 176.7(9) . . . . ?
C50 N14 C49 C43 -176.5(8) . . . . ?
C50 N14 C49 C48 2.9(13) . . . . ?
C43 N11 C39 C40 -2.0(14) . . . . ?
C43 N11 C39 C38 177.7(8) . . . . ?
C43 C49 C48 C47 -0.1(13) . . . . ?
C43 C49 C48 C52 179.4(8) . . . . ?
N3 C9 C8 N2 176.0(8) . . . . ?
N3 C9 C8 O2 -6.6(11) . . . . ?
C39 N11 C43 C49 180.0(8) . . . . ?
C39 N11 C43 C42 2.2(13) . . . . ?
C39 C40 C41 C42 1.1(14) . . . . ?
N4 C14 C17 N5 0.7(14) . . . . ?
N4 C14 C17 C18 180.0(8) . . . . ?
N4 C15 C16 N5 -0.8(15) . . . . ?
C40 C39 C38 O6 177.4(8) . . . . ?
C40 C39 C38 N10 -2.2(13) . . . . ?
C40 C41 C42 C43 -0.9(14) . . . . ?
C40 C41 C42 C44 176.7(9) . . . . ?
C9 C10 C11 C12 -1.9(14) . . . . ?
C9 N3 C13 C12 -2.4(13) . . . . ?
C9 N3 C13 C19 178.3(8) . . . . ?
C8 N2 N1 Gd1 -8.9(9) . . . . ?
C8 N2 N1 C7 -177.6(8) . . . . ?
C53 N15 N16 Gd3 11.9(9) . . . . ?
C53 N15 N16 C54 -173.0(8) . . . . ?
C53 C50 C51 C52 -177.6(8) . . . . ?
C13 C12 C14 N4 -179.7(8) . . . . ?
C13 C12 C14 C17 -1.4(13) . . . . ?
C13 C12 C11 C10 -0.2(13) . . . . ?
C13 C19 C18 C22 178.3(8) . . . . ?
C13 C19 C18 C17 0.8(13) . . . . ?
C13 N3 C9 C10 0.1(13) . . . . ?
C13 N3 C9 C8 -176.8(7) . . . . ?
C49 N14 C50 C53 175.6(7) . . . . ?
C49 N14 C50 C51 -3.8(12) . . . . ?
C49 C43 C42 C41 -178.5(8) . . . . ?
C49 C43 C42 C44 3.8(13) . . . . ?
C45 N12 C44 C47 3.2(13) . . . . ?
C45 N12 C44 C42 -178.7(9) . . . . ?
C1 C6 C7 N1 4.5(16) . . . . ?
C1 C6 C5 C4 -1.2(15) . . . . ?
N8 N7 C23 C20 -174.0(8) . . . . ?
N8 N7 C23 O3 3.1(13) . . . . ?
C11 C12 C14 N4 -0.7(13) . . . . ?
C11 C12 C14 C17 177.6(9) . . . . ?
C11 C12 C13 C19 -178.3(8) . . . . ?
C11 C12 C13 N3 2.4(13) . . . . ?
C11 C10 C9 N3 2.0(14) . . . . ?
C11 C10 C9 C8 178.4(9) . . . . ?
C2 C3 C4 C5 -0.6(15) . . . . ?
C21 C20 N6 Gd2 174.6(7) . . . . ?
C21 C20 N6 C19 3.0(13) . . . . ?
C21 C20 C23 N7 -7.8(15) . . . . ?
C21 C20 C23 O3 174.9(9) . . . . ?
C21 C22 C18 C19 4.2(13) . . . . ?
C21 C22 C18 C17 -178.5(9) . . . . ?
C17 N5 C16 C15 -0.3(13) . . . . ?
C17 C14 N4 C15 -1.8(13) . . . . ?
C51 C50 C53 N15 1.6(13) . . . . ?
C51 C50 C53 O7 -179.0(8) . . . . ?
C51 C52 C48 C47 177.3(8) . . . . ?
C51 C52 C48 C49 -2.3(13) . . . . ?
C44 N12 C45 C46 -1.7(15) . . . . ?
C44 C47 C48 C52 -176.9(8) . . . . ?
C44 C47 C48 C49 2.7(13) . . . . ?
C48 C47 C44 N12 176.1(8) . . . . ?
C48 C47 C44 C42 -1.9(13) . . . . ?
C48 C52 C51 C50 1.4(13) . . . . ?
C33 C32 C31 O5 179.6(9) . . . . ?
C33 C32 C31 C36 -2.0(14) . . . . ?
C33 C34 C35 C36 -0.9(17) . . . . ?
C38 N10 N9 Gd5 -6.9(10) . . . . ?
C38 N10 N9 C37 174.2(8) . . . . ?
C38 C39 C40 C41 -179.3(8) . . . . ?
C5 C6 C7 N1 -176.8(9) . . . . ?
C5 C6 C1 O1 -179.7(8) . . . . ?
C5 C6 C1 C2 1.0(13) . . . . ?
C42 C43 C49 N14 176.2(8) . . . . ?
C42 C43 C49 C48 -3.2(13) . . . . ?
C18 C22 C21 C20 -3.6(15) . . . . ?
C18 C19 C13 C12 -0.5(13) . . . . ?
C18 C19 C13 N3 178.8(8) . . . . ?
C31 C36 C37 N9 6.3(16) . . . . ?
C31 C36 C35 C34 -0.4(16) . . . . ?
C31 C32 C33 C34 0.7(15) . . . . ?
C60 C59 C58 C57 -4(2) . . . . ?
C60 C55 C56 C57 1(2) . . . . ?
N9 N10 C38 O6 0.5(14) . . . . ?
N9 N10 C38 C39 -179.8(7) . . . . ?
C23 C20 N6 Gd2 -4.8(10) . . . . ?
C23 C20 N6 C19 -176.4(8) . . . . ?
C23 C20 C21 C22 179.2(9) . . . . ?
C23 N7 N8 Gd5 -16.6(10) . . . . ?
C23 N7 N8 C24 164.9(9) . . . . ?
C46 N13 C47 C44 0.9(13) . . . . ?
C46 N13 C47 C48 -178.2(8) . . . . ?
C59 C60 C55 C54 179.7(10) . . . . ?
C59 C60 C55 C56 1.1(16) . . . . ?
C59 C58 C57 C56 6(3) . . . . ?
C37 C36 C31 O5 0.5(15) . . . . ?
C37 C36 C31 C32 -177.8(9) . . . . ?
C37 C36 C35 C34 179.3(10) . . . . ?
C55 C54 N16 Gd3 -8.6(15) . . . . ?
C55 C54 N16 N15 177.3(9) . . . . ?
C55 C60 C59 C58 0.4(17) . . . . ?
C55 C56 C57 C58 -4(2) . . . . ?
C16 N5 C17 C14 0.4(12) . . . . ?
C16 N5 C17 C18 -178.9(8) . . . . ?
C35 C36 C31 O5 -179.9(9) . . . . ?
C35 C36 C31 C32 1.8(14) . . . . ?
C35 C36 C37 N9 -173.4(10) . . . . ?
C35 C34 C33 C32 0.8(16) . . . . ?
C4 C3 C2 C1 0.5(14) . . . . ?
C29 C28 C27 C26 1(3) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
N16 C54 C55 C60 4.6(17) . . . . ?
N16 C54 C55 C56 -176.8(11) . . . . ?
N16 N15 C53 O7 1.8(14) . . . . ?
N16 N15 C53 C50 -178.9(7) . . . . ?
C24 C25 C26 C27 -179.5(16) . . . . ?
C24 C25 C30 O4 -1.7(19) . . . . ?
C24 C25 C30 C29 177.5(11) . . . . ?
C26 C25 C24 N8 178.5(13) . . . . ?
C26 C25 C30 O4 179.7(12) . . . . ?
C26 C25 C30 C29 -1.1(19) . . . . ?
C28 C29 C30 O4 -178.0(12) . . . . ?
C28 C29 C30 C25 2.8(19) . . . . ?
C30 C29 C28 C27 -3(2) . . . . ?
C30 C25 C24 N8 0(2) . . . . ?
C30 C25 C26 C27 -1(2) . . . . ?
