#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:23:28 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346604.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_4346604
loop_
_publ_author_name
'Wang, Xiufeng'
'Hu, Peng'
'Li, Licun'
'Sutter, Jean-Pascal'
_publ_section_title
;
 [(Cu-radical)2-Ln]: structure and magnetic properties of a
 hetero-tri-spin chain of rings (Ln = Y(III), Gd(III), Tb(III), Dy(III)).
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9664
_journal_page_last               9669
_journal_paper_doi               10.1021/acs.inorgchem.5b01761
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C65 H53 Cu2 F42 Gd N6 O18'
_chemical_formula_weight         2288.48
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.319(3)
_cell_length_b                   24.455(5)
_cell_length_c                   28.738(6)
_cell_measurement_reflns_used    17985
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8499
_cell_measurement_theta_min      1.6712
_cell_volume                     8468(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from ω-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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            45817
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4515
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1215
_refine_ls_number_reflns         14911
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+3.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                12651
_reflns_number_total             14911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01761_si_003.cif
_cod_data_source_block           Gd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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/c
_cod_database_code               4346604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 1.373509(17) 0.206866(8) 0.399810(7) 0.02430(9) Uani 1 1 d . . .
Cu1 Cu 0.48901(4) 0.15917(2) 0.141092(18) 0.02795(14) Uani 1 1 d . . .
Cu2 Cu 0.16569(4) 0.33374(2) 0.155276(18) 0.02693(14) Uani 1 1 d . . .
F1 F 1.6835(3) 0.07984(16) 0.46009(15) 0.0739(11) Uani 1 1 d . . .
F2 F 1.5955(3) 0.00551(14) 0.46465(13) 0.0694(11) Uani 1 1 d . . .
F3 F 1.5880(3) 0.07029(14) 0.51348(11) 0.0652(10) Uani 1 1 d . . .
F4 F 1.2695(4) -0.01684(16) 0.3477(2) 0.124(2) Uani 1 1 d . . .
F5 F 1.2229(4) 0.0461(2) 0.29795(14) 0.0890(14) Uani 1 1 d . . .
F6 F 1.1416(3) 0.03892(18) 0.35518(16) 0.0822(13) Uani 1 1 d . . .
F7 F 1.7195(3) 0.26810(17) 0.50950(15) 0.0758(12) Uani 1 1 d . . .
F8 F 1.7103(3) 0.32314(18) 0.45237(13) 0.0720(11) Uani 1 1 d . . .
F9 F 1.6773(3) 0.35053(18) 0.51859(15) 0.0811(13) Uani 1 1 d . . .
F10 F 1.2109(3) 0.34287(13) 0.50517(13) 0.0574(9) Uani 1 1 d . . .
F11 F 1.1855(4) 0.37172(17) 0.43380(12) 0.0865(15) Uani 1 1 d . . .
F12 F 1.3053(3) 0.40979(13) 0.48831(13) 0.0618(9) Uani 1 1 d . . .
F13 F 1.4382(3) 0.35808(14) 0.27326(10) 0.0567(9) Uani 1 1 d . . .
F14 F 1.3715(3) 0.41629(12) 0.31623(12) 0.0549(8) Uani 1 1 d . . .
F15 F 1.5232(2) 0.37349(12) 0.34484(11) 0.0485(8) Uani 1 1 d . . .
F16 F 1.0053(3) 0.23682(18) 0.29944(17) 0.0853(14) Uani 1 1 d . . .
F17 F 1.0059(3) 0.29632(17) 0.35139(13) 0.0668(11) Uani 1 1 d . . .
F18 F 1.0182(3) 0.3188(2) 0.28132(17) 0.113(2) Uani 1 1 d . . .
F19 F 0.5678(3) -0.04046(14) 0.07615(14) 0.0702(10) Uani 1 1 d . . .
F20 F 0.4242(3) -0.00207(15) 0.03407(13) 0.0710(11) Uani 1 1 d . . .
F21 F 0.4272(3) -0.02355(14) 0.10621(13) 0.0665(10) Uani 1 1 d . . .
F22 F 0.8706(3) 0.06876(19) 0.13073(17) 0.0922(15) Uani 1 1 d . . .
F23 F 0.8553(3) 0.1549(2) 0.1255(2) 0.1051(17) Uani 1 1 d . . .
F24 F 0.8550(3) 0.1141(2) 0.19018(15) 0.0988(17) Uani 1 1 d . . .
F25 F 0.4260(3) -0.01495(13) 0.23157(13) 0.0724(12) Uani 1 1 d . . .
F26 F 0.4664(3) 0.05046(14) 0.28262(10) 0.0552(8) Uani 1 1 d . . .
F27 F 0.5873(3) 0.02084(14) 0.24473(12) 0.0601(9) Uani 1 1 d . . .
F28 F 0.1471(3) 0.08146(16) 0.08654(14) 0.0692(10) Uani 1 1 d . . .
F29 F 0.1014(3) 0.08567(17) 0.15453(15) 0.0740(11) Uani 1 1 d . . .
F30 F 0.1121(2) 0.15836(13) 0.11484(13) 0.0526(8) Uani 1 1 d . . .
F31A F 0.1286(6) 0.5031(3) 0.0507(2) 0.0785(10) Uani 0.627(4) 1 d PU A 1
F32B F 0.0111(6) 0.4801(3) 0.0684(3) 0.0785(10) Uani 0.627(4) 1 d PU A 2
F33B F 0.0813(6) 0.5163(3) 0.1311(2) 0.0785(10) Uani 0.627(4) 1 d PU A 2
F34 F 0.5150(3) 0.40822(15) 0.11292(11) 0.0557(8) Uani 1 1 d . . .
F35 F 0.5153(3) 0.4423(2) 0.17937(17) 0.1045(19) Uani 1 1 d . . .
F36 F 0.5287(3) 0.3563(2) 0.17184(18) 0.1008(18) Uani 1 1 d . . .
F37 F 0.1754(4) 0.50178(19) 0.2374(2) 0.115(2) Uani 1 1 d . . .
F38 F 0.0097(3) 0.49989(14) 0.24665(14) 0.0675(10) Uani 1 1 d . . .
F39 F 0.1332(4) 0.45781(18) 0.29415(14) 0.1026(18) Uani 1 1 d . . .
F40 F -0.2079(3) 0.3554(2) 0.10764(13) 0.0795(13) Uani 1 1 d . . .
F41 F -0.1923(3) 0.28948(14) 0.15790(19) 0.0818(14) Uani 1 1 d . . .
F42 F -0.2412(2) 0.36821(15) 0.17609(13) 0.0596(9) Uani 1 1 d . . .
O1 O 1.1415(3) 0.22506(13) 0.58319(10) 0.0316(7) Uani 1 1 d . . .
O2 O 1.2692(3) 0.16557(13) 0.45145(10) 0.0310(7) Uani 1 1 d . . .
O3 O 1.4886(3) 0.13635(12) 0.43842(10) 0.0291(7) Uani 1 1 d . . .
O4 O 1.2969(3) 0.12237(13) 0.36632(11) 0.0315(7) Uani 1 1 d . . .
O5 O 1.5265(2) 0.25019(12) 0.44877(10) 0.0290(7) Uani 1 1 d . . .
O6 O 1.3043(3) 0.27906(13) 0.44067(11) 0.0301(7) Uani 1 1 d . . .
O7 O 1.4155(3) 0.28452(12) 0.35610(11) 0.0304(7) Uani 1 1 d . . .
O8 O 1.2085(3) 0.23510(13) 0.34994(10) 0.0315(7) Uani 1 1 d . . .
O9 O 0.4698(3) 0.17696(13) 0.34176(10) 0.0306(7) Uani 1 1 d . . .
O10 O 0.5440(3) 0.23574(14) 0.19934(10) 0.0325(7) Uani 1 1 d . . .
O11 O 0.6459(3) 0.15174(14) 0.13926(11) 0.0361(8) Uani 1 1 d . . .
O12 O 0.4592(3) 0.08775(14) 0.09199(12) 0.0394(8) Uani 1 1 d . . .
O13 O 0.5115(3) 0.10954(13) 0.19682(11) 0.0335(7) Uani 1 1 d . . .
O14 O 0.3287(2) 0.15691(12) 0.13847(10) 0.0285(7) Uani 1 1 d . . .
O15 O 0.3186(2) 0.34912(13) 0.15083(11) 0.0309(7) Uani 1 1 d . . .
O16 O 0.1168(3) 0.39826(14) 0.11447(11) 0.0347(7) Uani 1 1 d . . .
O17 O 0.1699(3) 0.39445(13) 0.21591(11) 0.0342(7) Uani 1 1 d . . .
O18 O 0.0118(2) 0.32176(12) 0.15690(11) 0.0301(7) Uani 1 1 d . . .
N1 N 0.2150(3) 0.26611(15) 0.19451(12) 0.0261(8) Uani 1 1 d . . .
N2 N 0.5591(3) 0.22379(16) 0.24338(12) 0.0281(8) Uani 1 1 d . . .
N3 N 0.5230(3) 0.19531(16) 0.31069(12) 0.0279(8) Uani 1 1 d . . .
N4 N 1.4672(3) 0.27617(15) 0.59701(12) 0.0254(8) Uani 1 1 d . . .
N5 N 1.1423(3) 0.20779(14) 0.54073(13) 0.0258(8) Uani 1 1 d . . .
N6 N 1.2032(3) 0.17936(15) 0.47921(12) 0.0289(8) Uani 1 1 d . . .
C1 C 1.5897(5) 0.0593(2) 0.46841(19) 0.0455(13) Uani 1 1 d . . .
C2 C 1.4897(4) 0.0853(2) 0.43485(16) 0.0331(10) Uani 1 1 d . . .
C3 C 1.4142(4) 0.0517(2) 0.40594(19) 0.0417(12) Uani 1 1 d . . .
H3 H 1.4242 0.0140 0.4077 0.050 Uiso 1 1 calc R . .
C4 C 1.3229(4) 0.0734(2) 0.37401(17) 0.0356(11) Uani 1 1 d . . .
C5 C 1.2394(5) 0.0335(2) 0.3443(2) 0.0509(14) Uani 1 1 d . . .
C6 C 1.4224(4) 0.36816(19) 0.31742(17) 0.0357(11) Uani 1 1 d . . .
C7 C 1.3583(4) 0.32167(18) 0.33422(15) 0.0287(10) Uani 1 1 d . . .
C8 C 1.2422(4) 0.3232(2) 0.32128(17) 0.0345(11) Uani 1 1 d . . .
H8 H 1.2076 0.3543 0.3064 0.041 Uiso 1 1 calc R . .
C9 C 1.1781(4) 0.2799(2) 0.33010(15) 0.0311(10) Uani 1 1 d . . .
C10 C 1.0517(4) 0.2856(2) 0.31492(19) 0.0421(13) Uani 1 1 d . . .
C11 C 1.6621(4) 0.3106(2) 0.48787(18) 0.0394(11) Uani 1 1 d . . .
C12 C 1.5400(4) 0.29559(18) 0.46969(15) 0.0317(11) Uani 1 1 d . . .
C13 C 1.4603(4) 0.33228(19) 0.47678(16) 0.0334(10) Uani 1 1 d . . .
H13 H 1.4825 0.3652 0.4919 0.040 Uiso 1 1 calc R . .
C14 C 1.3476(4) 0.32152(18) 0.46195(16) 0.0318(10) Uani 1 1 d . . .
C15 C 1.2621(4) 0.3626(2) 0.47241(17) 0.0369(11) Uani 1 1 d . . .
C16 C 1.5551(4) 0.24729(19) 0.58977(14) 0.0290(9) Uani 1 1 d . . .
H16 H 1.6261 0.2584 0.6046 0.035 Uiso 1 1 calc R . .
C17 C 1.5427(4) 0.20169(19) 0.56090(16) 0.0315(10) Uani 1 1 d . . .
H17 H 1.6048 0.1822 0.5568 0.038 Uiso 1 1 calc R . .
C18 C 1.4391(4) 0.18532(19) 0.53845(15) 0.0318(10) Uani 1 1 d . . .
H18 H 1.4299 0.1549 0.5185 0.038 Uiso 1 1 calc R . .
C19 C 1.3647(4) 0.25992(18) 0.57569(14) 0.0252(9) Uani 1 1 d . . .
H19 H 1.3037 0.2794 0.5811 0.030 Uiso 1 1 calc R . .
C20 C 1.3475(4) 0.21477(18) 0.54579(14) 0.0254(9) Uani 1 1 d . . .
C21 C 1.2335(4) 0.20100(18) 0.52259(15) 0.0278(10) Uani 1 1 d . . .
C22 C 1.0366(4) 0.1993(2) 0.50370(17) 0.0337(10) Uani 1 1 d . . .
C23 C 0.9479(4) 0.1738(2) 0.52637(18) 0.0424(12) Uani 1 1 d . . .
H23A H 0.9760 0.1408 0.5425 0.064 Uiso 1 1 calc R . .
H23B H 0.8837 0.1656 0.5021 0.064 Uiso 1 1 calc R . .
H23C H 0.9279 0.1991 0.5488 0.064 Uiso 1 1 calc R . .
C24 C 1.0011(4) 0.2558(2) 0.48430(19) 0.0455(13) Uani 1 1 d . . .
H24A H 0.9888 0.2788 0.5097 0.068 Uiso 1 1 calc R . .
H24B H 0.9337 0.2529 0.4606 0.068 Uiso 1 1 calc R . .
H24C H 1.0582 0.2713 0.4703 0.068 Uiso 1 1 calc R . .
C25 C 1.0839(5) 0.1020(2) 0.48090(19) 0.0481(14) Uani 1 1 d . . .
H25A H 1.1246 0.0819 0.4614 0.072 Uiso 1 1 calc R . .
H25B H 1.0090 0.0887 0.4754 0.072 Uiso 1 1 calc R . .
H25C H 1.1184 0.0972 0.5138 0.072 Uiso 1 1 calc R . .
C26 C 1.0832(4) 0.1619(2) 0.46831(17) 0.0363(11) Uani 1 1 d . . .
C27 C 1.0330(5) 0.1711(3) 0.41626(17) 0.0506(15) Uani 1 1 d . . .
H27A H 1.0426 0.2086 0.4082 0.076 Uiso 1 1 calc R . .
H27B H 0.9552 0.1625 0.4103 0.076 Uiso 1 1 calc R . .
H27C H 1.0691 0.1478 0.3972 0.076 Uiso 1 1 calc R . .
C28 C 0.8195(4) 0.1117(3) 0.1443(2) 0.0514(14) Uani 1 1 d . . .
C29 C 0.6930(4) 0.1078(2) 0.13050(17) 0.0362(11) Uani 1 1 d . . .
C30 C 0.6469(4) 0.0592(2) 0.11128(19) 0.0433(12) Uani 1 1 d . . .
H30 H 0.6936 0.0298 0.1096 0.052 Uiso 1 1 calc R . .
C31 C 0.5329(4) 0.0525(2) 0.09429(16) 0.0369(11) Uani 1 1 d . . .
C32 C 0.4886(5) -0.0038(2) 0.0768(2) 0.0467(13) Uani 1 1 d . . .
C33 C 0.4809(5) 0.0315(2) 0.24026(18) 0.0442(13) Uani 1 1 d . . .
C34 C 0.4394(4) 0.07489(19) 0.20197(16) 0.0348(11) Uani 1 1 d . . .
C35 C 0.3291(4) 0.07287(19) 0.17975(17) 0.0348(11) Uani 1 1 d . . .
H35 H 0.2861 0.0432 0.1850 0.042 Uiso 1 1 calc R . .
C36 C 0.2812(4) 0.11454(19) 0.14967(16) 0.0326(10) Uani 1 1 d . . .
C37 C 0.1582(4) 0.1101(2) 0.12605(18) 0.0374(11) Uani 1 1 d . . .
C38 C 0.4804(4) 0.4009(2) 0.15293(17) 0.0376(11) Uani 1 1 d . . .
C39 C 0.3533(4) 0.3956(2) 0.14353(16) 0.0321(10) Uani 1 1 d . . .
C40 C 0.2914(4) 0.4422(2) 0.12699(19) 0.0422(12) Uani 1 1 d . . .
H40 H 0.3276 0.4752 0.1251 0.051 Uiso 1 1 calc R . .
C41 C 0.1762(4) 0.4397(2) 0.11335(17) 0.0384(11) Uani 1 1 d . A .
C42 C 0.1149(5) 0.4915(2) 0.0957(2) 0.0523(15) Uani 1 1 d . . .
C43 C 0.0984(4) 0.4702(2) 0.2492(2) 0.0472(13) Uani 1 1 d . . .
C44 C 0.0832(4) 0.4180(2) 0.21842(16) 0.0338(10) Uani 1 1 d . . .
C45 C -0.0270(4) 0.4032(2) 0.19737(16) 0.0331(10) Uani 1 1 d . . .
H45 H -0.0847 0.4258 0.2017 0.040 Uiso 1 1 calc R . .
C46 C -0.0518(4) 0.35629(18) 0.17055(15) 0.0283(9) Uani 1 1 d . . .
C47 C -0.1744(4) 0.3424(2) 0.15281(19) 0.0408(12) Uani 1 1 d . . .
C48 C 0.3225(4) 0.25800(18) 0.21458(14) 0.0259(9) Uani 1 1 d . . .
H48 H 0.3749 0.2821 0.2073 0.031 Uiso 1 1 calc R . .
C49 C 0.1405(4) 0.22959(18) 0.20456(15) 0.0281(9) Uani 1 1 d . . .
H49 H 0.0660 0.2341 0.1904 0.034 Uiso 1 1 calc R . .
C50 C 0.1703(4) 0.18608(19) 0.23485(16) 0.0306(10) Uani 1 1 d . . .
H50 H 0.1165 0.1618 0.2407 0.037 Uiso 1 1 calc R . .
C51 C 0.3589(4) 0.21498(17) 0.24585(14) 0.0239(9) Uani 1 1 d . . .
C52 C 0.2807(4) 0.17854(18) 0.25657(14) 0.0273(9) Uani 1 1 d . . .
H52 H 0.3021 0.1499 0.2778 0.033 Uiso 1 1 calc R . .
C53 C 0.4768(4) 0.21115(17) 0.26656(15) 0.0247(9) Uani 1 1 d . . .
C54 C 0.6723(4) 0.2249(2) 0.27581(16) 0.0354(11) Uani 1 1 d . . .
C55 C 0.7013(4) 0.2850(2) 0.2835(2) 0.0454(13) Uani 1 1 d . . .
H55A H 0.7082 0.3012 0.2538 0.068 Uiso 1 1 calc R . .
H55B H 0.7703 0.2885 0.3060 0.068 Uiso 1 1 calc R . .
H55C H 0.6437 0.3033 0.2954 0.068 Uiso 1 1 calc R . .
C56 C 0.7529(4) 0.1957(2) 0.25130(18) 0.0433(12) Uani 1 1 d . . .
H56A H 0.7237 0.1604 0.2407 0.065 Uiso 1 1 calc R . .
H56B H 0.8228 0.1913 0.2732 0.065 Uiso 1 1 calc R . .
H56C H 0.7635 0.2168 0.2244 0.065 Uiso 1 1 calc R . .
C57 C 0.6481(4) 0.1948(2) 0.32075(16) 0.0331(10) Uani 1 1 d . . .
C58 C 0.6820(4) 0.1344(2) 0.3239(2) 0.0520(15) Uani 1 1 d . . .
H58A H 0.6513 0.1167 0.3480 0.078 Uiso 1 1 calc R . .
H58B H 0.7614 0.1317 0.3318 0.078 Uiso 1 1 calc R . .
H58C H 0.6544 0.1171 0.2938 0.078 Uiso 1 1 calc R . .
C59 C 0.6914(5) 0.2235(3) 0.36783(18) 0.0518(15) Uani 1 1 d . . .
H59A H 0.6550 0.2582 0.3679 0.078 Uiso 1 1 calc R . .
H59B H 0.7699 0.2291 0.3720 0.078 Uiso 1 1 calc R . .
H59C H 0.6765 0.2014 0.3934 0.078 Uiso 1 1 calc R . .
C60 C 0.8737(7) 0.4458(4) 0.5191(3) 0.100(3) Uani 1 1 d . . .
H60A H 0.8721 0.4078 0.5276 0.150 Uiso 1 1 calc R . .
H60B H 0.8169 0.4651 0.5307 0.150 Uiso 1 1 calc R . .
H60C H 0.9449 0.4610 0.5330 0.150 Uiso 1 1 calc R . .
C61 C 0.8530(6) 0.4511(3) 0.4644(3) 0.075(2) Uani 1 1 d . . .
H61A H 0.7786 0.4383 0.4509 0.090 Uiso 1 1 calc R . .
H61B H 0.8568 0.4894 0.4562 0.090 Uiso 1 1 calc R . .
C62 C 0.9338(7) 0.4198(3) 0.4427(3) 0.081(2) Uani 1 1 d . . .
H62A H 0.9210 0.3810 0.4461 0.097 Uiso 1 1 calc R . .
H62B H 1.0084 0.4279 0.4601 0.097 Uiso 1 1 calc R . .
C63 C 0.9269(7) 0.4324(3) 0.3903(3) 0.084(2) Uani 1 1 d . . .
H63A H 0.9375 0.4714 0.3869 0.100 Uiso 1 1 calc R . .
H63B H 0.9875 0.4139 0.3801 0.100 Uiso 1 1 calc R . .
C64 C 0.8226(7) 0.4165(4) 0.3584(3) 0.084(2) Uani 1 1 d . . .
H64A H 0.7625 0.4375 0.3667 0.101 Uiso 1 1 calc R . .
H64B H 0.8085 0.3782 0.3637 0.101 Uiso 1 1 calc R . .
C65 C 0.8211(7) 0.4250(3) 0.3054(3) 0.087(2) Uani 1 1 d . . .
H65A H 0.7493 0.4155 0.2870 0.131 Uiso 1 1 calc R . .
H65B H 0.8765 0.4022 0.2962 0.131 Uiso 1 1 calc R . .
H65C H 0.8367 0.4627 0.2999 0.131 Uiso 1 1 calc R . .
F32A F 0.0161(11) 0.4921(5) 0.0990(5) 0.0785(10) Uani 0.373(4) 1 d PU A 1
F31B F 0.1784(10) 0.5324(5) 0.0869(5) 0.0785(10) Uani 0.373(4) 1 d PU A 2
F33A F 0.1668(11) 0.5381(5) 0.1149(4) 0.0785(10) Uani 0.373(4) 1 d PU A 1
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O8 Gd1 O5 136.03(11) . .
O8 Gd1 O9 99.18(11) . 1_655
O5 Gd1 O9 95.99(11) . 1_655
O8 Gd1 O3 150.06(11) . .
O5 Gd1 O3 73.74(10) . .
O9 Gd1 O3 76.36(10) 1_655 .
O8 Gd1 O6 74.16(11) . .
O5 Gd1 O6 72.28(11) . .
O9 Gd1 O6 150.07(11) 1_655 .
O3 Gd1 O6 123.62(10) . .
O8 Gd1 O2 89.66(11) . .
O5 Gd1 O2 106.69(10) . .
O9 Gd1 O2 136.60(11) 1_655 .
O3 Gd1 O2 75.30(11) . .
O6 Gd1 O2 73.20(11) . .
O8 Gd1 O4 77.76(11) . .
O5 Gd1 O4 146.03(11) . .
O9 Gd1 O4 70.20(11) 1_655 .
O3 Gd1 O4 72.87(11) . .
O6 Gd1 O4 133.59(11) . .
O2 Gd1 O4 70.42(10) . .
O8 Gd1 O7 72.48(11) . .
O5 Gd1 O7 73.90(11) . .
O9 Gd1 O7 71.26(11) 1_655 .
O3 Gd1 O7 130.76(11) . .
O6 Gd1 O7 78.98(11) . .
O2 Gd1 O7 150.22(11) . .
O4 Gd1 O7 125.85(10) . .
O11 Cu1 O14 172.14(14) . .
O11 Cu1 O13 89.57(13) . .
O14 Cu1 O13 89.07(13) . .
O11 Cu1 N4 93.40(14) . 4_465
O14 Cu1 N4 89.81(13) . 4_465
O13 Cu1 N4 165.75(14) . 4_465
O11 Cu1 O12 86.76(13) . .
O14 Cu1 O12 85.51(13) . .
O13 Cu1 O12 90.49(13) . .
N4 Cu1 O12 103.59(14) 4_465 .
O11 Cu1 O10 87.50(13) . .
O14 Cu1 O10 100.16(12) . .
O13 Cu1 O10 86.85(12) . .
N4 Cu1 O10 79.36(12) 4_465 .
O12 Cu1 O10 173.69(11) . .
O18 Cu2 O15 176.66(13) . .
O18 Cu2 O16 87.50(13) . .
O15 Cu2 O16 89.20(13) . .
O18 Cu2 N1 92.59(14) . .
O15 Cu2 N1 90.69(14) . .
O16 Cu2 N1 177.70(14) . .
O18 Cu2 O17 86.92(13) . .
O15 Cu2 O17 93.22(13) . .
O16 Cu2 O17 83.67(13) . .
N1 Cu2 O17 98.63(13) . .
O18 Cu2 O1 89.13(12) . 4_465
O15 Cu2 O1 90.36(12) . 4_465
O16 Cu2 O1 89.91(12) . 4_465
N1 Cu2 O1 87.79(12) . 4_465
O17 Cu2 O1 172.60(11) . 4_465
N5 O1 Cu2 125.0(3) . 4_666
N6 O2 Gd1 139.7(3) . .
C2 O3 Gd1 134.9(3) . .
C4 O4 Gd1 133.9(3) . .
C12 O5 Gd1 133.8(3) . .
C14 O6 Gd1 133.6(3) . .
C7 O7 Gd1 133.4(3) . .
C9 O8 Gd1 132.5(3) . .
N3 O9 Gd1 141.6(3) . 1_455
N2 O10 Cu1 117.0(3) . .
C29 O11 Cu1 125.4(3) . .
C31 O12 Cu1 119.1(3) . .
C34 O13 Cu1 121.6(3) . .
C36 O14 Cu1 121.9(3) . .
C39 O15 Cu2 123.8(3) . .
C41 O16 Cu2 123.5(3) . .
C44 O17 Cu2 118.0(3) . .
C46 O18 Cu2 125.5(3) . .
C48 N1 C49 117.5(4) . .
C48 N1 Cu2 121.0(3) . .
C49 N1 Cu2 121.3(3) . .
O10 N2 C53 124.7(4) . .
O10 N2 C54 122.3(4) . .
C53 N2 C54 112.9(3) . .
O9 N3 C53 125.4(4) . .
O9 N3 C57 120.7(3) . .
C53 N3 C57 113.6(4) . .
C16 N4 C19 119.0(4) . .
C16 N4 Cu1 120.3(3) . 4_666
C19 N4 Cu1 120.6(3) . 4_666
O1 N5 C21 125.3(4) . .
O1 N5 C22 122.2(4) . .
C21 N5 C22 112.1(4) . .
O2 N6 C21 126.1(4) . .
O2 N6 C26 120.8(3) . .
C21 N6 C26 112.2(4) . .
F2 C1 F1 107.3(5) . .
F2 C1 F3 107.1(4) . .
F1 C1 F3 106.9(5) . .
F2 C1 C2 114.3(5) . .
F1 C1 C2 110.1(4) . .
F3 C1 C2 110.8(4) . .
O3 C2 C3 128.7(5) . .
O3 C2 C1 112.5(4) . .
C3 C2 C1 118.8(5) . .
C2 C3 C4 121.1(5) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
O4 C4 C3 128.5(4) . .
O4 C4 C5 113.1(5) . .
C3 C4 C5 118.4(5) . .
F4 C5 F6 110.0(5) . .
F4 C5 F5 106.1(6) . .
F6 C5 F5 104.9(5) . .
F4 C5 C4 114.6(5) . .
F6 C5 C4 110.1(5) . .
F5 C5 C4 110.6(5) . .
F14 C6 F15 107.8(4) . .
F14 C6 F13 107.3(4) . .
F15 C6 F13 106.0(4) . .
F14 C6 C7 113.4(4) . .
F15 C6 C7 111.6(4) . .
F13 C6 C7 110.4(4) . .
O7 C7 C8 126.6(4) . .
O7 C7 C6 115.6(4) . .
C8 C7 C6 117.7(4) . .
C9 C8 C7 121.5(4) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
O8 C9 C8 128.9(4) . .
O8 C9 C10 113.4(4) . .
C8 C9 C10 117.7(4) . .
F18 C10 F17 110.7(5) . .
F18 C10 F16 105.5(5) . .
F17 C10 F16 102.4(4) . .
F18 C10 C9 115.2(4) . .
F17 C10 C9 111.7(4) . .
F16 C10 C9 110.3(4) . .
F9 C11 F8 109.0(5) . .
F9 C11 F7 106.3(5) . .
F8 C11 F7 105.1(5) . .
F9 C11 C12 113.8(4) . .
F8 C11 C12 111.1(4) . .
F7 C11 C12 111.0(4) . .
O5 C12 C13 128.3(5) . .
O5 C12 C11 113.4(4) . .
C13 C12 C11 118.2(4) . .
C12 C13 C14 121.9(4) . .
C12 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
O6 C14 C13 126.7(4) . .
O6 C14 C15 113.3(4) . .
C13 C14 C15 120.0(4) . .
F12 C15 F11 108.1(4) . .
F12 C15 F10 106.9(4) . .
F11 C15 F10 107.2(5) . .
F12 C15 C14 113.6(4) . .
F11 C15 C14 110.3(4) . .
F10 C15 C14 110.4(4) . .
N4 C16 C17 121.7(4) . .
N4 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C18 C17 C16 119.8(4) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 C20 119.0(4) . .
C17 C18 H18 120.5 . .
C20 C18 H18 120.5 . .
N4 C19 C20 121.7(4) . .
N4 C19 H19 119.2 . .
C20 C19 H19 119.2 . .
C18 C20 C19 118.8(4) . .
C18 C20 C21 122.9(4) . .
C19 C20 C21 118.2(4) . .
N6 C21 N5 108.5(4) . .
N6 C21 C20 124.9(4) . .
N5 C21 C20 126.6(4) . .
N5 C22 C24 105.9(4) . .
N5 C22 C23 110.2(4) . .
C24 C22 C23 110.6(4) . .
N5 C22 C26 99.1(4) . .
C24 C22 C26 114.2(4) . .
C23 C22 C26 115.8(4) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N6 C26 C25 105.6(4) . .
N6 C26 C27 110.2(4) . .
C25 C26 C27 111.1(4) . .
N6 C26 C22 100.2(3) . .
C25 C26 C22 113.3(4) . .
C27 C26 C22 115.3(4) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
F23 C28 F24 108.2(6) . .
F23 C28 F22 107.4(5) . .
F24 C28 F22 104.7(5) . .
F23 C28 C29 111.1(5) . .
F24 C28 C29 112.0(5) . .
F22 C28 C29 113.2(5) . .
O11 C29 C30 129.8(5) . .
O11 C29 C28 112.2(5) . .
C30 C29 C28 118.1(4) . .
C29 C30 C31 122.8(5) . .
C29 C30 H30 118.6 . .
C31 C30 H30 118.6 . .
O12 C31 C30 127.4(5) . .
O12 C31 C32 113.5(5) . .
C30 C31 C32 119.1(4) . .
F20 C32 F19 108.0(5) . .
F20 C32 F21 106.9(5) . .
F19 C32 F21 106.2(5) . .
F20 C32 C31 112.5(4) . .
F19 C32 C31 113.6(5) . .
F21 C32 C31 109.2(4) . .
F27 C33 F25 108.0(5) . .
F27 C33 F26 107.3(4) . .
F25 C33 F26 107.9(4) . .
F27 C33 C34 112.5(4) . .
F25 C33 C34 112.2(4) . .
F26 C33 C34 108.8(4) . .
O13 C34 C35 128.5(4) . .
O13 C34 C33 114.3(4) . .
C35 C34 C33 117.1(5) . .
C34 C35 C36 120.9(4) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
O14 C36 C35 127.0(4) . .
O14 C36 C37 114.4(4) . .
C35 C36 C37 118.6(4) . .
F30 C37 F28 107.7(4) . .
F30 C37 F29 107.4(4) . .
F28 C37 F29 108.6(4) . .
F30 C37 C36 112.5(4) . .
F28 C37 C36 109.5(4) . .
F29 C37 C36 111.1(4) . .
F35 C38 F36 110.2(5) . .
F35 C38 F34 106.1(5) . .
F36 C38 F34 105.9(5) . .
F35 C38 C39 111.9(4) . .
F36 C38 C39 111.3(4) . .
F34 C38 C39 111.1(4) . .
O15 C39 C40 128.2(4) . .
O15 C39 C38 114.8(4) . .
C40 C39 C38 117.1(4) . .
C41 C40 C39 120.8(5) . .
C41 C40 H40 119.6 . .
C39 C40 H40 119.6 . .
O16 C41 C40 126.4(5) . .
O16 C41 C42 115.8(5) . .
C40 C41 C42 117.9(5) . .
F33A C42 F31B 37.1(6) . .
F33A C42 F32A 110.2(9) . .
F31B C42 F32A 129.3(8) . .
F33A C42 F33B 60.2(7) . .
F31B C42 F33B 95.4(8) . .
F32A C42 F33B 57.8(7) . .
F33A C42 F32B 134.2(7) . .
F31B C42 F32B 123.8(7) . .
F32A C42 F32B 40.4(6) . .
F33B C42 F32B 97.3(6) . .
F33A C42 F31A 93.9(7) . .
F31B C42 F31A 57.9(6) . .
F32A C42 F31A 112.7(8) . .
F33B C42 F31A 138.7(6) . .
F32B C42 F31A 77.7(6) . .
F33A C42 C41 114.0(7) . .
F31B C42 C41 115.1(6) . .
F32A C42 C41 114.5(7) . .
F33B C42 C41 110.0(5) . .
F32B C42 C41 111.1(5) . .
F31A C42 C41 109.9(5) . .
F38 C43 F39 106.5(5) . .
F38 C43 F37 107.4(5) . .
F39 C43 F37 106.4(5) . .
F38 C43 C44 115.4(4) . .
F39 C43 C44 110.6(5) . .
F37 C43 C44 110.1(5) . .
O17 C44 C45 128.5(5) . .
O17 C44 C43 114.8(4) . .
C45 C44 C43 116.7(4) . .
C46 C45 C44 122.3(4) . .
C46 C45 H45 118.8 . .
C44 C45 H45 118.8 . .
O18 C46 C45 130.3(4) . .
O18 C46 C47 112.3(4) . .
C45 C46 C47 117.4(4) . .
F40 C47 F42 106.4(4) . .
F40 C47 F41 108.6(5) . .
F42 C47 F41 105.9(4) . .
F40 C47 C46 111.1(4) . .
F42 C47 C46 113.7(4) . .
F41 C47 C46 110.8(4) . .
N1 C48 C51 122.9(4) . .
N1 C48 H48 118.6 . .
C51 C48 H48 118.6 . .
N1 C49 C50 122.8(4) . .
N1 C49 H49 118.6 . .
C50 C49 H49 118.6 . .
C49 C50 C52 119.7(4) . .
C49 C50 H50 120.1 . .
C52 C50 H50 120.1 . .
C48 C51 C52 118.8(4) . .
C48 C51 C53 118.1(4) . .
C52 C51 C53 123.1(4) . .
C50 C52 C51 118.3(4) . .
C50 C52 H52 120.8 . .
C51 C52 H52 120.8 . .
N3 C53 N2 108.5(4) . .
N3 C53 C51 126.8(4) . .
N2 C53 C51 124.6(4) . .
N2 C54 C56 108.4(4) . .
N2 C54 C55 105.5(4) . .
C56 C54 C55 111.6(4) . .
N2 C54 C57 101.0(3) . .
C56 C54 C57 114.7(4) . .
C55 C54 C57 114.5(4) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N3 C57 C59 108.8(4) . .
N3 C57 C58 105.9(4) . .
C59 C57 C58 110.7(4) . .
N3 C57 C54 101.6(3) . .
C59 C57 C54 115.1(4) . .
C58 C57 C54 113.8(4) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C61 C60 H60A 109.5 . .
C61 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C61 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 C60 113.5(7) . .
C62 C61 H61A 108.9 . .
C60 C61 H61A 108.9 . .
C62 C61 H61B 108.9 . .
C60 C61 H61B 108.9 . .
H61A C61 H61B 107.7 . .
C61 C62 C63 113.9(6) . .
C61 C62 H62A 108.8 . .
C63 C62 H62A 108.8 . .
C61 C62 H62B 108.8 . .
C63 C62 H62B 108.8 . .
H62A C62 H62B 107.7 . .
C64 C63 C62 115.2(7) . .
C64 C63 H63A 108.5 . .
C62 C63 H63A 108.5 . .
C64 C63 H63B 108.5 . .
C62 C63 H63B 108.5 . .
H63A C63 H63B 107.5 . .
C63 C64 C65 114.3(8) . .
C63 C64 H64A 108.7 . .
C65 C64 H64A 108.7 . .
C63 C64 H64B 108.7 . .
C65 C64 H64B 108.7 . .
H64A C64 H64B 107.6 . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O8 2.334(3) .
Gd1 O5 2.356(3) .
Gd1 O9 2.356(3) 1_655
Gd1 O3 2.358(3) .
Gd1 O6 2.375(3) .
Gd1 O2 2.381(3) .
Gd1 O4 2.389(3) .
Gd1 O7 2.392(3) .
Cu1 O11 1.953(3) .
Cu1 O14 1.961(3) .
Cu1 O13 1.982(3) .
Cu1 N4 2.009(4) 4_465
Cu1 O12 2.227(3) .
Cu1 O10 2.509(3) .
Cu2 O18 1.929(3) .
Cu2 O15 1.951(3) .
Cu2 O16 1.983(3) .
Cu2 N1 2.023(4) .
Cu2 O17 2.281(3) .
Cu2 O1 2.488(3) 4_465
F1 C1 1.327(7) .
F2 C1 1.322(6) .
F3 C1 1.327(6) .
F4 C5 1.285(7) .
F5 C5 1.340(8) .
F6 C5 1.313(7) .
F7 C11 1.336(7) .
F8 C11 1.319(6) .
F9 C11 1.303(6) .
F10 C15 1.328(6) .
F11 C15 1.317(6) .
F12 C15 1.312(6) .
F13 C6 1.346(6) .
F14 C6 1.331(6) .
F15 C6 1.331(6) .
F16 C10 1.356(7) .
F17 C10 1.316(6) .
F18 C10 1.264(6) .
F19 C32 1.328(6) .
F20 C32 1.317(6) .
F21 C32 1.336(6) .
F22 C28 1.324(7) .
F23 C28 1.302(8) .
F24 C28 1.302(7) .
F25 C33 1.319(6) .
F26 C33 1.349(6) .
F27 C33 1.316(7) .
F28 C37 1.318(6) .
F29 C37 1.325(6) .
F30 C37 1.319(6) .
F31A C42 1.368(9) .
F32B C42 1.382(9) .
F33B C42 1.323(9) .
F34 C38 1.319(6) .
F35 C38 1.287(6) .
F36 C38 1.305(6) .
F37 C43 1.322(7) .
F38 C43 1.301(6) .
F39 C43 1.308(7) .
F40 C47 1.317(6) .
F41 C47 1.327(6) .
F42 C47 1.324(6) .
O1 N5 1.293(5) .
O1 Cu2 2.488(3) 4_666
O2 N6 1.297(5) .
O3 C2 1.253(5) .
O4 C4 1.247(6) .
O5 C12 1.257(5) .
O6 C14 1.265(6) .
O7 C7 1.238(5) .
O8 C9 1.255(6) .
O9 N3 1.294(5) .
O9 Gd1 2.356(3) 1_455
O10 N2 1.274(5) .
O11 C29 1.272(6) .
O12 C31 1.244(6) .
O13 C34 1.258(6) .
O14 C36 1.264(6) .
O15 C39 1.248(5) .
O16 C41 1.254(6) .
O17 C44 1.230(6) .
O18 C46 1.268(5) .
N1 C48 1.344(6) .
N1 C49 1.355(6) .
N2 C53 1.359(6) .
N2 C54 1.508(5) .
N3 C53 1.335(5) .
N3 C57 1.507(5) .
N4 C16 1.345(6) .
N4 C19 1.343(5) .
N4 Cu1 2.009(4) 4_666
N5 C21 1.344(6) .
N5 C22 1.514(6) .
N6 C21 1.334(5) .
N6 C26 1.507(6) .
C1 C2 1.536(7) .
C2 C3 1.381(7) .
C3 C4 1.400(7) .
C3 H3 0.9300 .
C4 C5 1.541(7) .
C6 C7 1.519(7) .
C7 C8 1.402(6) .
C8 C9 1.377(7) .
C8 H8 0.9300 .
C9 C10 1.534(7) .
C11 C12 1.531(7) .
C12 C13 1.376(7) .
C13 C14 1.390(7) .
C13 H13 0.9300 .
C14 C15 1.530(7) .
C16 C17 1.379(6) .
C16 H16 0.9300 .
C17 C18 1.364(7) .
C17 H17 0.9300 .
C18 C20 1.391(6) .
C18 H18 0.9300 .
C19 C20 1.388(6) .
C19 H19 0.9300 .
C20 C21 1.463(6) .
C22 C24 1.520(7) .
C22 C23 1.518(7) .
C22 C26 1.563(7) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.510(7) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.512(7) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.529(7) .
C29 C30 1.380(8) .
C30 C31 1.396(7) .
C30 H30 0.9300 .
C31 C32 1.528(7) .
C33 C34 1.537(7) .
C34 C35 1.377(7) .
C35 C36 1.386(7) .
C35 H35 0.9300 .
C36 C37 1.530(7) .
C38 C39 1.537(6) .
C39 C40 1.398(7) .
C40 C41 1.393(7) .
C40 H40 0.9300 .
C41 C42 1.507(7) .
C42 F33A 1.363(14) .
C42 F31B 1.326(14) .
C42 F32A 1.240(14) .
C43 C44 1.541(7) .
C44 C45 1.413(7) .
C45 C46 1.380(7) .
C45 H45 0.9300 .
C46 C47 1.527(6) .
C48 C51 1.395(6) .
C48 H48 0.9300 .
C49 C50 1.375(6) .
C49 H49 0.9300 .
C50 C52 1.386(6) .
C50 H50 0.9300 .
C51 C52 1.393(6) .
C51 C53 1.454(6) .
C52 H52 0.9300 .
C54 C56 1.512(7) .
C54 C55 1.518(7) .
C54 C57 1.568(7) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 C59 1.519(7) .
C57 C58 1.532(7) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 C61 1.544(10) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.493(10) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.522(11) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.467(11) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 C65 1.533(11) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 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
O8 Gd1 O2 N6 -65.1(4) .
O5 Gd1 O2 N6 73.4(4) .
O9 Gd1 O2 N6 -168.2(4) 1_655
O3 Gd1 O2 N6 141.0(4) .
O6 Gd1 O2 N6 8.4(4) .
O4 Gd1 O2 N6 -142.3(4) .
O7 Gd1 O2 N6 -13.2(5) .
O8 Gd1 O3 C2 13.0(5) .
O5 Gd1 O3 C2 -172.2(4) .
O9 Gd1 O3 C2 -71.7(4) 1_655
O6 Gd1 O3 C2 132.9(4) .
O2 Gd1 O3 C2 75.1(4) .
O4 Gd1 O3 C2 1.5(4) .
O7 Gd1 O3 C2 -121.4(4) .
O8 Gd1 O4 C4 -172.8(4) .
O5 Gd1 O4 C4 12.3(5) .
O9 Gd1 O4 C4 82.7(4) 1_655
O3 Gd1 O4 C4 1.4(4) .
O6 Gd1 O4 C4 -119.1(4) .
O2 Gd1 O4 C4 -78.7(4) .
O7 Gd1 O4 C4 129.7(4) .
O8 Gd1 O5 C12 24.9(4) .
O9 Gd1 O5 C12 134.7(4) 1_655
O3 Gd1 O5 C12 -151.4(4) .
O6 Gd1 O5 C12 -17.1(4) .
O2 Gd1 O5 C12 -82.7(4) .
O4 Gd1 O5 C12 -162.3(4) .
O7 Gd1 O5 C12 66.2(4) .
O8 Gd1 O6 C14 -132.2(4) .
O5 Gd1 O6 C14 18.9(4) .
O9 Gd1 O6 C14 -51.5(5) 1_655
O3 Gd1 O6 C14 74.5(4) .
O2 Gd1 O6 C14 133.2(4) .
O4 Gd1 O6 C14 172.8(4) .
O7 Gd1 O6 C14 -57.5(4) .
O8 Gd1 O7 C7 19.6(4) .
O5 Gd1 O7 C7 -131.6(4) .
O9 Gd1 O7 C7 126.1(4) 1_655
O3 Gd1 O7 C7 177.7(4) .
O6 Gd1 O7 C7 -57.1(4) .
O2 Gd1 O7 C7 -36.0(5) .
O4 Gd1 O7 C7 79.5(4) .
O5 Gd1 O8 C9 19.6(4) .
O9 Gd1 O8 C9 -89.0(4) 1_655
O3 Gd1 O8 C9 -167.6(3) .
O6 Gd1 O8 C9 61.1(4) .
O2 Gd1 O8 C9 133.7(4) .
O4 Gd1 O8 C9 -156.3(4) .
O7 Gd1 O8 C9 -22.1(4) .
O11 Cu1 O10 N2 -95.5(3) .
O14 Cu1 O10 N2 82.7(3) .
O13 Cu1 O10 N2 -5.8(3) .
N4 Cu1 O10 N2 170.6(3) 4_465
O12 Cu1 O10 N2 -71.0(11) .
O14 Cu1 O11 C29 -15.1(11) .
O13 Cu1 O11 C29 64.9(4) .
N4 Cu1 O11 C29 -129.1(4) 4_465
O12 Cu1 O11 C29 -25.6(4) .
O10 Cu1 O11 C29 151.7(4) .
O11 Cu1 O12 C31 30.5(4) .
O14 Cu1 O12 C31 -148.1(4) .
O13 Cu1 O12 C31 -59.1(4) .
N4 Cu1 O12 C31 123.2(4) 4_465
O10 Cu1 O12 C31 5.9(13) .
O11 Cu1 O13 C34 -142.0(4) .
O14 Cu1 O13 C34 30.3(4) .
N4 Cu1 O13 C34 115.8(6) 4_465
O12 Cu1 O13 C34 -55.2(4) .
O10 Cu1 O13 C34 130.5(4) .
O11 Cu1 O14 C36 46.2(11) .
O13 Cu1 O14 C36 -33.8(3) .
N4 Cu1 O14 C36 160.4(3) 4_465
O12 Cu1 O14 C36 56.7(3) .
O10 Cu1 O14 C36 -120.5(3) .
O18 Cu2 O15 C39 35(3) .
O16 Cu2 O15 C39 26.4(4) .
N1 Cu2 O15 C39 -155.9(3) .
O17 Cu2 O15 C39 -57.2(3) .
O1 Cu2 O15 C39 116.3(3) 4_465
O18 Cu2 O16 C41 151.0(4) .
O15 Cu2 O16 C41 -29.5(4) .
N1 Cu2 O16 C41 -117(3) .
O17 Cu2 O16 C41 63.8(4) .
O1 Cu2 O16 C41 -119.9(4) 4_465
O18 Cu2 O17 C44 -28.4(3) .
O15 Cu2 O17 C44 148.2(3) .
O16 Cu2 O17 C44 59.4(3) .
N1 Cu2 O17 C44 -120.6(3) .
O1 Cu2 O17 C44 29.4(11) 4_465
O15 Cu2 O18 C46 -65(2) .
O16 Cu2 O18 C46 -56.2(3) .
N1 Cu2 O18 C46 126.1(3) .
O17 Cu2 O18 C46 27.5(3) .
O1 Cu2 O18 C46 -146.2(3) 4_465
O18 Cu2 N1 C48 -165.6(3) .
O15 Cu2 N1 C48 15.1(3) .
O16 Cu2 N1 C48 102(3) .
O17 Cu2 N1 C48 -78.3(3) .
O1 Cu2 N1 C48 105.4(3) 4_465
O18 Cu2 N1 C49 9.3(3) .
O15 Cu2 N1 C49 -170.1(3) .
O16 Cu2 N1 C49 -83(3) .
O17 Cu2 N1 C49 96.6(3) .
O1 Cu2 N1 C49 -79.7(3) 4_465
Cu1 O10 N2 C53 -71.9(5) .
Cu1 O10 N2 C54 111.0(4) .
Gd1 O9 N3 C53 -84.4(5) 1_455
Gd1 O9 N3 C57 102.1(5) 1_455
Cu2 O1 N5 C21 -86.2(4) 4_666
Cu2 O1 N5 C22 101.3(4) 4_666
Gd1 O2 N6 C21 -77.1(6) .
Gd1 O2 N6 C26 114.8(4) .
Gd1 O3 C2 C3 -3.3(7) .
Gd1 O3 C2 C1 177.4(3) .
F2 C1 C2 O3 -178.1(4) .
F1 C1 C2 O3 -57.2(6) .
F3 C1 C2 O3 60.8(6) .
F2 C1 C2 C3 2.6(7) .
F1 C1 C2 C3 123.5(5) .
F3 C1 C2 C3 -118.5(5) .
O3 C2 C3 C4 2.1(8) .
C1 C2 C3 C4 -178.7(5) .
Gd1 O4 C4 C3 -2.6(8) .
Gd1 O4 C4 C5 176.0(3) .
C2 C3 C4 O4 0.9(8) .
C2 C3 C4 C5 -177.6(5) .
O4 C4 C5 F4 173.2(6) .
C3 C4 C5 F4 -8.0(8) .
O4 C4 C5 F6 -62.2(6) .
C3 C4 C5 F6 116.6(6) .
O4 C4 C5 F5 53.3(6) .
C3 C4 C5 F5 -128.0(5) .
Gd1 O7 C7 C8 -12.8(7) .
Gd1 O7 C7 C6 171.2(3) .
F14 C6 C7 O7 -148.5(4) .
F15 C6 C7 O7 -26.6(6) .
F13 C6 C7 O7 91.0(5) .
F14 C6 C7 C8 35.1(6) .
F15 C6 C7 C8 157.0(4) .
F13 C6 C7 C8 -85.3(5) .
O7 C7 C8 C9 -3.7(8) .
C6 C7 C8 C9 172.3(4) .
Gd1 O8 C9 C8 18.9(7) .
Gd1 O8 C9 C10 -160.1(3) .
C7 C8 C9 O8 0.7(8) .
C7 C8 C9 C10 179.6(4) .
O8 C9 C10 F18 -155.9(5) .
C8 C9 C10 F18 25.0(7) .
O8 C9 C10 F17 76.6(6) .
C8 C9 C10 F17 -102.5(5) .
O8 C9 C10 F16 -36.7(6) .
C8 C9 C10 F16 144.3(5) .
Gd1 O5 C12 C13 12.0(7) .
Gd1 O5 C12 C11 -166.4(3) .
F9 C11 C12 O5 -165.0(4) .
F8 C11 C12 O5 71.4(6) .
F7 C11 C12 O5 -45.2(6) .
F9 C11 C12 C13 16.4(7) .
F8 C11 C12 C13 -107.2(5) .
F7 C11 C12 C13 136.2(5) .
O5 C12 C13 C14 2.5(8) .
C11 C12 C13 C14 -179.2(4) .
Gd1 O6 C14 C13 -15.7(7) .
Gd1 O6 C14 C15 166.1(3) .
C12 C13 C14 O6 -0.6(8) .
C12 C13 C14 C15 177.5(4) .
O6 C14 C15 F12 -170.9(4) .
C13 C14 C15 F12 10.7(6) .
O6 C14 C15 F11 -49.3(6) .
C13 C14 C15 F11 132.3(5) .
O6 C14 C15 F10 69.0(5) .
C13 C14 C15 F10 -109.3(5) .
C19 N4 C16 C17 0.3(6) .
Cu1 N4 C16 C17 177.9(3) 4_666
N4 C16 C17 C18 0.7(7) .
C16 C17 C18 C20 -0.9(7) .
C16 N4 C19 C20 -1.2(6) .
Cu1 N4 C19 C20 -178.8(3) 4_666
C17 C18 C20 C19 0.1(6) .
C17 C18 C20 C21 178.8(4) .
N4 C19 C20 C18 1.0(6) .
N4 C19 C20 C21 -177.8(4) .
O2 N6 C21 N5 -177.8(4) .
C26 N6 C21 N5 -8.8(5) .
O2 N6 C21 C20 2.3(7) .
C26 N6 C21 C20 171.3(4) .
O1 N5 C21 N6 176.0(4) .
C22 N5 C21 N6 -10.8(5) .
O1 N5 C21 C20 -4.0(7) .
C22 N5 C21 C20 169.1(4) .
C18 C20 C21 N6 -32.5(7) .
C19 C20 C21 N6 146.2(4) .
C18 C20 C21 N5 147.6(5) .
C19 C20 C21 N5 -33.7(6) .
O1 N5 C22 C24 79.0(5) .
C21 N5 C22 C24 -94.4(4) .
O1 N5 C22 C23 -40.6(6) .
C21 N5 C22 C23 146.0(4) .
O1 N5 C22 C26 -162.5(4) .
C21 N5 C22 C26 24.1(5) .
O2 N6 C26 C25 74.9(5) .
C21 N6 C26 C25 -94.7(5) .
O2 N6 C26 C27 -45.2(6) .
C21 N6 C26 C27 145.2(4) .
O2 N6 C26 C22 -167.2(4) .
C21 N6 C26 C22 23.2(5) .
N5 C22 C26 N6 -25.7(4) .
C24 C22 C26 N6 86.3(4) .
C23 C22 C26 N6 -143.5(4) .
N5 C22 C26 C25 86.3(4) .
C24 C22 C26 C25 -161.7(4) .
C23 C22 C26 C25 -31.5(6) .
N5 C22 C26 C27 -144.0(4) .
C24 C22 C26 C27 -32.0(6) .
C23 C22 C26 C27 98.2(5) .
Cu1 O11 C29 C30 14.6(7) .
Cu1 O11 C29 C28 -165.1(3) .
F23 C28 C29 O11 -52.1(7) .
F24 C28 C29 O11 68.9(6) .
F22 C28 C29 O11 -173.0(5) .
F23 C28 C29 C30 128.1(6) .
F24 C28 C29 C30 -110.8(6) .
F22 C28 C29 C30 7.2(8) .
O11 C29 C30 C31 5.1(9) .
C28 C29 C30 C31 -175.2(5) .
Cu1 O12 C31 C30 -24.7(7) .
Cu1 O12 C31 C32 154.3(3) .
C29 C30 C31 O12 3.1(8) .
C29 C30 C31 C32 -175.8(5) .
O12 C31 C32 F20 52.5(6) .
C30 C31 C32 F20 -128.5(5) .
O12 C31 C32 F19 175.6(4) .
C30 C31 C32 F19 -5.4(7) .
O12 C31 C32 F21 -66.1(6) .
C30 C31 C32 F21 112.9(5) .
Cu1 O13 C34 C35 -17.2(7) .
Cu1 O13 C34 C33 166.5(3) .
F27 C33 C34 O13 -30.6(6) .
F25 C33 C34 O13 -152.6(5) .
F26 C33 C34 O13 88.1(5) .
F27 C33 C34 C35 152.7(5) .
F25 C33 C34 C35 30.7(7) .
F26 C33 C34 C35 -88.6(5) .
O13 C34 C35 C36 -5.1(8) .
C33 C34 C35 C36 171.1(4) .
Cu1 O14 C36 C35 24.6(6) .
Cu1 O14 C36 C37 -154.4(3) .
C34 C35 C36 O14 1.1(8) .
C34 C35 C36 C37 -179.9(4) .
O14 C36 C37 F30 -26.4(6) .
C35 C36 C37 F30 154.5(4) .
O14 C36 C37 F28 93.3(5) .
C35 C36 C37 F28 -85.9(5) .
O14 C36 C37 F29 -146.8(4) .
C35 C36 C37 F29 34.1(6) .
Cu2 O15 C39 C40 -15.4(7) .
Cu2 O15 C39 C38 166.3(3) .
F35 C38 C39 O15 -130.5(5) .
F36 C38 C39 O15 -6.7(6) .
F34 C38 C39 O15 111.1(5) .
F35 C38 C39 C40 51.0(6) .
F36 C38 C39 C40 174.8(5) .
F34 C38 C39 C40 -67.4(6) .
O15 C39 C40 C41 -4.3(8) .
C38 C39 C40 C41 174.0(4) .
Cu2 O16 C41 C40 21.5(7) .
Cu2 O16 C41 C42 -158.1(4) .
C39 C40 C41 O16 0.7(8) .
C39 C40 C41 C42 -179.8(5) .
O16 C41 C42 F33A 150.2(8) .
C40 C41 C42 F33A -29.4(9) .
O16 C41 C42 F31B -168.8(8) .
C40 C41 C42 F31B 11.6(10) .
O16 C41 C42 F32A 22.1(10) .
C40 C41 C42 F32A -157.5(9) .
O16 C41 C42 F33B 84.9(7) .
C40 C41 C42 F33B -94.7(7) .
O16 C41 C42 F32B -21.7(7) .
C40 C41 C42 F32B 158.7(6) .
O16 C41 C42 F31A -105.8(6) .
C40 C41 C42 F31A 74.6(7) .
Cu2 O17 C44 C45 19.1(7) .
Cu2 O17 C44 C43 -161.7(3) .
F38 C43 C44 O17 170.3(5) .
F39 C43 C44 O17 -68.8(6) .
F37 C43 C44 O17 48.6(6) .
F38 C43 C44 C45 -10.4(7) .
F39 C43 C44 C45 110.5(5) .
F37 C43 C44 C45 -132.1(5) .
O17 C44 C45 C46 1.8(8) .
C43 C44 C45 C46 -177.4(4) .
Cu2 O18 C46 C45 -17.5(7) .
Cu2 O18 C46 C47 161.2(3) .
C44 C45 C46 O18 -5.8(8) .
C44 C45 C46 C47 175.5(4) .
O18 C46 C47 F40 -77.0(5) .
C45 C46 C47 F40 102.0(5) .
O18 C46 C47 F42 163.0(4) .
C45 C46 C47 F42 -18.1(6) .
O18 C46 C47 F41 43.9(6) .
C45 C46 C47 F41 -137.2(5) .
C49 N1 C48 C51 -1.9(6) .
Cu2 N1 C48 C51 173.2(3) .
C48 N1 C49 C50 1.5(6) .
Cu2 N1 C49 C50 -173.5(3) .
N1 C49 C50 C52 0.2(7) .
N1 C48 C51 C52 0.5(6) .
N1 C48 C51 C53 -178.2(4) .
C49 C50 C52 C51 -1.6(7) .
C48 C51 C52 C50 1.3(6) .
C53 C51 C52 C50 179.8(4) .
O9 N3 C53 N2 -175.3(4) .
C57 N3 C53 N2 -1.5(5) .
O9 N3 C53 C51 5.0(7) .
C57 N3 C53 C51 178.9(4) .
O10 N2 C53 N3 173.5(4) .
C54 N2 C53 N3 -9.2(5) .
O10 N2 C53 C51 -6.8(7) .
C54 N2 C53 C51 170.5(4) .
C48 C51 C53 N3 143.1(4) .
C52 C51 C53 N3 -35.5(7) .
C48 C51 C53 N2 -36.5(6) .
C52 C51 C53 N2 144.9(4) .
O10 N2 C54 C56 -46.8(6) .
C53 N2 C54 C56 135.9(4) .
O10 N2 C54 C55 72.9(5) .
C53 N2 C54 C55 -104.5(4) .
O10 N2 C54 C57 -167.6(4) .
C53 N2 C54 C57 15.0(5) .
O9 N3 C57 C59 -53.5(6) .
C53 N3 C57 C59 132.3(4) .
O9 N3 C57 C58 65.5(5) .
C53 N3 C57 C58 -108.7(4) .
O9 N3 C57 C54 -175.3(4) .
C53 N3 C57 C54 10.5(5) .
N2 C54 C57 N3 -13.9(4) .
C56 C54 C57 N3 -130.3(4) .
C55 C54 C57 N3 98.9(4) .
N2 C54 C57 C59 -131.3(4) .
C56 C54 C57 C59 112.4(5) .
C55 C54 C57 C59 -18.5(6) .
N2 C54 C57 C58 99.4(4) .
C56 C54 C57 C58 -16.9(6) .
C55 C54 C57 C58 -147.8(4) .
C60 C61 C62 C63 -170.1(7) .
C61 C62 C63 C64 -65.0(10) .
C62 C63 C64 C65 -175.0(7) .
