#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:45:30 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231915 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346675.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_4346675
loop_
_publ_author_name
'Wang, Juan-Juan'
'Sun, Juan'
'Yang, Meng'
'Li, Li-Cun'
_publ_section_title
;
 Tuning Magnetic Relaxation in a Tb-Nitronyl Nitroxide Complex by Using
 Cocrystalline Paramagnetic Complex.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11307
_journal_page_last               11313
_journal_paper_doi               10.1021/acs.inorgchem.5b01915
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'2(C41 H35 F18 Gd N6 O14), C36 H34 Cu F12 N6 O12'
_chemical_formula_sum            'C118 H104 Cu F48 Gd2 N18 O40'
_chemical_formula_weight         3704.25
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.10(3)
_cell_angle_beta                 96.99(3)
_cell_angle_gamma                90.66(3)
_cell_formula_units_Z            1
_cell_length_a                   11.419(2)
_cell_length_b                   17.926(4)
_cell_length_c                   18.868(4)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8944
_cell_measurement_theta_min      1.7997
_cell_volume                     3594.1(15)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.1210
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30562
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       elongate
_exptl_crystal_F_000             1847
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.742
_refine_diff_density_min         -2.651
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         16994
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                13279
_reflns_number_total             17209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01915_si_003.cif
_cod_data_source_block           Gd-Cu
_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.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4346675
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.18897(2) 0.174712(15) 0.337488(14) 0.02060(10) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.5000 0.0000 0.0295(2) Uani 1 2 d S . .
F1 F 0.7872(3) 0.7038(2) 0.0599(2) 0.0384(9) Uani 1 1 d . . .
F2 F 0.6418(4) 0.7543(2) 0.1178(2) 0.0462(10) Uani 1 1 d . . .
F3 F 0.7973(4) 0.7297(2) 0.1805(2) 0.0498(11) Uani 1 1 d . . .
F4 F 0.7836(5) 0.4778(3) 0.2283(3) 0.0763(17) Uani 1 1 d . . .
F5 F 0.6180(7) 0.4934(5) 0.2514(4) 0.122(3) Uani 1 1 d . . .
F6 F 0.6438(7) 0.3895(3) 0.1698(3) 0.112(3) Uani 1 1 d . . .
F7 F -0.0644(4) -0.0666(2) 0.1744(3) 0.0672(15) Uani 1 1 d . . .
F8 F -0.1408(5) -0.0344(3) 0.2776(3) 0.0733(15) Uani 1 1 d . . .
F9 F -0.2337(4) -0.0181(3) 0.1792(4) 0.0808(18) Uani 1 1 d . . .
F10 F -0.0817(6) 0.2892(4) 0.1715(4) 0.098(2) Uani 1 1 d . . .
F11 F -0.1377(6) 0.3348(3) 0.2792(3) 0.088(2) Uani 1 1 d . . .
F12 F -0.2435(5) 0.2460(4) 0.1895(4) 0.113(3) Uani 1 1 d . . .
F13 F 0.4529(7) 0.4702(3) 0.4163(3) 0.103(2) Uani 1 1 d . . .
F14 F 0.3184(5) 0.4332(3) 0.3261(3) 0.0808(17) Uani 1 1 d . . .
F15 F 0.4812(7) 0.3796(3) 0.3150(4) 0.120(3) Uani 1 1 d . . .
F16 F 0.5405(5) 0.3353(4) 0.5900(3) 0.0829(18) Uani 1 1 d . . .
F17 F 0.3754(4) 0.3130(3) 0.6206(2) 0.0545(12) Uani 1 1 d . . .
F18 F 0.4730(5) 0.2163(3) 0.5656(2) 0.0773(18) Uani 1 1 d . . .
F19 F 0.6310(4) 0.2067(2) 0.3780(3) 0.0552(12) Uani 1 1 d . . .
F20 F 0.6723(3) 0.0843(2) 0.3495(2) 0.0467(10) Uani 1 1 d . . .
F21 F 0.5974(3) 0.1270(3) 0.2620(2) 0.0470(10) Uani 1 1 d . . .
F22 F 0.4187(4) -0.0656(2) 0.4320(2) 0.0519(11) Uani 1 1 d . . .
F23 F 0.3112(4) 0.0138(3) 0.5059(2) 0.0511(11) Uani 1 1 d . . .
F24 F 0.2313(4) -0.0702(2) 0.3990(2) 0.0535(11) Uani 1 1 d . . .
O1 O 1.0121(4) 0.3900(3) -0.1278(3) 0.0487(13) Uani 1 1 d . . .
O2 O 0.6183(4) 0.4241(3) -0.0940(3) 0.0367(10) Uani 1 1 d . . .
O3 O 0.5995(4) 0.5968(2) 0.0373(2) 0.0313(9) Uani 1 1 d . . .
O4 O 0.5794(4) 0.4607(2) 0.0760(2) 0.0320(9) Uani 1 1 d . . .
O5 O 0.8996(7) 0.0870(4) -0.0017(5) 0.099(3) Uani 1 1 d . . .
O6 O 0.7257(7) 0.1095(4) 0.0266(4) 0.0731(19) Uani 1 1 d . . .
O7B O 0.5148(8) 0.0329(5) 0.0765(5) 0.104(3) Uani 0.67 1 d P A 2
O8 O 0.1930(4) 0.1203(3) 0.2049(2) 0.0312(9) Uani 1 1 d . A .
O9 O 0.0338(3) 0.0737(2) 0.2828(2) 0.0263(9) Uani 1 1 d . . .
O10 O 0.0331(4) 0.2321(2) 0.2820(2) 0.0271(9) Uani 1 1 d . . .
O11 O 0.2750(4) 0.2984(2) 0.3468(2) 0.0296(9) Uani 1 1 d . . .
O12 O 0.2952(4) 0.2328(2) 0.4636(2) 0.0268(9) Uani 1 1 d . . .
O13 O 0.2432(4) 0.0694(2) 0.3797(2) 0.0263(8) Uani 1 1 d . . .
O14 O 0.3921(3) 0.1526(2) 0.3222(2) 0.0242(8) Uani 1 1 d . . .
O15 O 0.4800(6) -0.2348(3) 0.2539(3) 0.0650(17) Uani 1 1 d . . .
O16 O 0.2915(6) -0.2323(3) 0.2624(3) 0.0631(17) Uani 1 1 d . . .
O17 O 0.0438(4) 0.2124(2) 0.4207(2) 0.0241(8) Uani 1 1 d . . .
O18 O 0.1093(4) 0.3652(3) 0.6764(2) 0.0369(11) Uani 1 1 d . . .
O19 O 0.1513(5) 0.5845(3) 0.4103(3) 0.0446(12) Uani 1 1 d . . .
O20 O 0.2749(5) 0.6289(3) 0.5136(3) 0.0573(15) Uani 1 1 d . . .
N1 N 0.9077(5) 0.4145(3) -0.1283(3) 0.0327(12) Uani 1 1 d . . .
N2 N 0.7234(4) 0.4318(3) -0.1113(3) 0.0275(10) Uani 1 1 d . . .
N3 N 0.8129(7) 0.1271(4) 0.0038(4) 0.0507(17) Uani 1 1 d . . .
N4 N 0.4206(6) 0.0707(3) 0.0971(3) 0.0419(15) Uani 1 1 d . . .
N5 N 0.2722(4) 0.1118(3) 0.1585(3) 0.0271(10) Uani 1 1 d . . .
N6 N 0.3828(7) -0.2071(4) 0.2483(4) 0.0530(17) Uani 1 1 d . . .
N7 N 0.0795(5) 0.3067(3) 0.6146(2) 0.0279(11) Uani 1 1 d . . .
N8 N 0.0450(4) 0.2362(3) 0.4941(3) 0.0230(10) Uani 1 1 d . . .
N9 N 0.2021(5) 0.5791(3) 0.4696(3) 0.0382(13) Uani 1 1 d . . .
C1 C 0.8165(6) 0.3227(3) -0.0726(3) 0.0274(12) Uani 1 1 d . . .
C2 C 0.9116(6) 0.2741(4) -0.0784(4) 0.0387(15) Uani 1 1 d . . .
H2 H 0.9765 0.2843 -0.0997 0.046 Uiso 1 1 calc R . .
C3 C 0.9099(6) 0.2105(4) -0.0525(4) 0.0455(17) Uani 1 1 d . . .
H3 H 0.9732 0.1778 -0.0567 0.055 Uiso 1 1 calc R . .
C4 C 0.8154(7) 0.1963(4) -0.0208(4) 0.0390(16) Uani 1 1 d . . .
C5 C 0.7215(8) 0.2436(4) -0.0136(4) 0.050(2) Uani 1 1 d . . .
H5 H 0.6582 0.2337 0.0093 0.060 Uiso 1 1 calc R . .
C6 C 0.7211(7) 0.3057(4) -0.0401(4) 0.0473(19) Uani 1 1 d . . .
H6 H 0.6561 0.3370 -0.0363 0.057 Uiso 1 1 calc R . .
C7 C 0.8161(5) 0.3878(4) -0.1028(3) 0.0287(12) Uani 1 1 d . . .
C8 C 0.7435(6) 0.4794(4) -0.1610(3) 0.0314(13) Uani 1 1 d . . .
C9 C 0.8803(6) 0.4864(4) -0.1490(3) 0.0318(13) Uani 1 1 d . . .
C10 C 0.6846(7) 0.5588(4) -0.1354(4) 0.0388(16) Uani 1 1 d . . .
H10A H 0.6005 0.5491 -0.1409 0.058 Uiso 1 1 calc R . .
H10B H 0.7028 0.5892 -0.1661 0.058 Uiso 1 1 calc R . .
H10C H 0.7135 0.5880 -0.0829 0.058 Uiso 1 1 calc R . .
C11 C 0.6907(8) 0.4269(4) -0.2409(4) 0.0467(19) Uani 1 1 d . . .
H11A H 0.7308 0.3783 -0.2557 0.070 Uiso 1 1 calc R . .
H11B H 0.6997 0.4543 -0.2758 0.070 Uiso 1 1 calc R . .
H11C H 0.6083 0.4151 -0.2415 0.070 Uiso 1 1 calc R . .
C12 C 0.9333(7) 0.5565(4) -0.0799(4) 0.0493(18) Uani 1 1 d . . .
H12A H 0.8947 0.5587 -0.0369 0.074 Uiso 1 1 calc R . .
H12B H 0.9227 0.6049 -0.0904 0.074 Uiso 1 1 calc R . .
H12C H 1.0162 0.5503 -0.0689 0.074 Uiso 1 1 calc R . .
C13 C 0.9381(8) 0.4836(5) -0.2177(5) 0.059(2) Uani 1 1 d . . .
H13A H 1.0223 0.4905 -0.2040 0.089 Uiso 1 1 calc R . .
H13B H 0.9106 0.5254 -0.2353 0.089 Uiso 1 1 calc R . .
H13C H 0.9182 0.4331 -0.2575 0.089 Uiso 1 1 calc R . .
C14 C 0.7243(6) 0.7020(4) 0.1154(3) 0.0316(13) Uani 1 1 d . . .
C15 C 0.6704(5) 0.6193(3) 0.0989(3) 0.0254(12) Uani 1 1 d . . .
C16 C 0.7012(5) 0.5781(4) 0.1482(3) 0.0303(13) Uani 1 1 d . . .
H16 H 0.7553 0.6015 0.1918 0.036 Uiso 1 1 calc R . .
C17 C 0.6514(6) 0.5019(4) 0.1326(3) 0.0318(13) Uani 1 1 d . . .
C18 C 0.6841(8) 0.4587(5) 0.1883(5) 0.057(2) Uani 1 1 d . . .
C19 C 0.3607(6) -0.0110(3) 0.1721(3) 0.0310(13) Uani 1 1 d . . .
C20 C 0.4689(7) -0.0459(4) 0.1787(4) 0.0385(16) Uani 1 1 d . A .
H20 H 0.5357 -0.0260 0.1660 0.046 Uiso 1 1 calc R . .
C21 C 0.4768(7) -0.1100(4) 0.2042(4) 0.0410(16) Uani 1 1 d . . .
H21 H 0.5483 -0.1333 0.2089 0.049 Uiso 1 1 calc R A .
C22 C 0.3767(7) -0.1380(4) 0.2222(3) 0.0394(17) Uani 1 1 d . A .
C23 C 0.2686(7) -0.1046(4) 0.2183(3) 0.0363(15) Uani 1 1 d . . .
H23 H 0.2029 -0.1247 0.2320 0.044 Uiso 1 1 calc R A .
C24 C 0.2606(6) -0.0397(4) 0.1931(3) 0.0342(14) Uani 1 1 d . A .
H24 H 0.1892 -0.0158 0.1903 0.041 Uiso 1 1 calc R . .
C25 C 0.3508(6) 0.0554(4) 0.1439(3) 0.0314(13) Uani 1 1 d . A .
C26 C 0.2746(7) 0.1604(5) 0.1092(4) 0.051(2) Uani 1 1 d . A .
C27 C 0.3921(8) 0.1453(4) 0.0824(5) 0.065(3) Uani 1 1 d D A .
C28 C 0.2241(9) 0.2340(5) 0.1370(6) 0.072(3) Uani 1 1 d U . .
H28A H 0.1425 0.2256 0.1414 0.108 Uiso 1 1 calc R A .
H28B H 0.2297 0.2624 0.1026 0.108 Uiso 1 1 calc R . .
H28C H 0.2655 0.2645 0.1862 0.108 Uiso 1 1 calc R . .
C29 C 0.1802(10) 0.1068(6) 0.0347(5) 0.080(3) Uani 1 1 d U . .
H29A H 0.2146 0.0582 0.0080 0.120 Uiso 1 1 calc RD A .
H29B H 0.1627 0.1364 0.0012 0.120 Uiso 1 1 calc R . .
H29C H 0.1087 0.0948 0.0516 0.120 Uiso 1 1 calc R . .
C30 C 0.4761(10) 0.2123(6) 0.1441(7) 0.098(4) Uani 1 1 d DU . .
H30A H 0.4340 0.2398 0.1857 0.146 Uiso 1 1 calc R A .
H30B H 0.5030 0.2491 0.1220 0.146 Uiso 1 1 calc R . .
H30C H 0.5429 0.1888 0.1625 0.146 Uiso 1 1 calc R . .
C31 C 0.4164(10) 0.1441(6) 0.0103(6) 0.085(3) Uani 1 1 d U . .
H31A H 0.4908 0.1211 0.0004 0.128 Uiso 1 1 calc R A .
H31B H 0.4198 0.1975 0.0099 0.128 Uiso 1 1 calc R . .
H31C H 0.3549 0.1130 -0.0283 0.128 Uiso 1 1 calc RD . .
C32 C -0.1263(6) -0.0130(4) 0.2181(5) 0.0472(19) Uani 1 1 d . . .
C33 C -0.0635(5) 0.0698(4) 0.2443(3) 0.0291(13) Uani 1 1 d . . .
C34 C -0.1190(5) 0.1297(4) 0.2230(3) 0.0367(15) Uani 1 1 d . . .
H34 H -0.1928 0.1183 0.1935 0.044 Uiso 1 1 calc R . .
C35 C -0.0659(5) 0.2059(4) 0.2452(3) 0.0283(12) Uani 1 1 d . . .
C36 C -0.1337(7) 0.2694(5) 0.2228(4) 0.0467(19) Uani 1 1 d . . .
C37 C 0.4052(7) 0.4063(4) 0.3614(4) 0.0442(17) Uani 1 1 d . . .
C38 C 0.4182(6) 0.3387(4) 0.4579(4) 0.0337(14) Uani 1 1 d . . .
H38 H 0.4830 0.3735 0.4832 0.040 Uiso 1 1 calc R . .
C39 C 0.3615(6) 0.3419(3) 0.3893(4) 0.0304(13) Uani 1 1 d . . .
C40 C 0.3802(5) 0.2849(4) 0.4894(3) 0.0287(13) Uani 1 1 d . . .
C41 C 0.4453(6) 0.2875(4) 0.5682(3) 0.0389(16) Uani 1 1 d . . .
C42 C 0.3262(6) -0.0208(4) 0.4332(3) 0.0326(14) Uani 1 1 d . . .
C43 C 0.3401(5) 0.0416(3) 0.3957(3) 0.0254(12) Uani 1 1 d . . .
C44 C 0.4513(5) 0.0603(3) 0.3826(3) 0.0284(13) Uani 1 1 d . . .
H44 H 0.5162 0.0361 0.3982 0.034 Uiso 1 1 calc R . .
C45 C 0.4680(5) 0.1149(3) 0.3462(3) 0.0230(11) Uani 1 1 d . . .
C46 C 0.5936(5) 0.1332(4) 0.3342(4) 0.0316(13) Uani 1 1 d . . .
C47 C 0.1164(5) 0.3766(3) 0.5238(3) 0.0251(12) Uani 1 1 d . . .
C48 C 0.1934(6) 0.4381(4) 0.5750(3) 0.0308(13) Uani 1 1 d . . .
H48 H 0.2256 0.4343 0.6212 0.037 Uiso 1 1 calc R . .
C49 C 0.2220(6) 0.5045(4) 0.5574(3) 0.0315(13) Uani 1 1 d . . .
H49 H 0.2735 0.5452 0.5914 0.038 Uiso 1 1 calc R . .
C50 C 0.1725(6) 0.5090(3) 0.4883(4) 0.0306(13) Uani 1 1 d . . .
C51 C 0.0968(6) 0.4490(3) 0.4362(3) 0.0280(13) Uani 1 1 d . . .
H51 H 0.0658 0.4529 0.3898 0.034 Uiso 1 1 calc R . .
C52 C 0.0682(5) 0.3832(3) 0.4545(3) 0.0261(12) Uani 1 1 d . . .
H52 H 0.0164 0.3429 0.4203 0.031 Uiso 1 1 calc R . .
C53 C 0.0824(5) 0.3089(3) 0.5431(3) 0.0248(12) Uani 1 1 d . . .
C54 C -0.0128(5) 0.1868(3) 0.5311(3) 0.0264(12) Uani 1 1 d . . .
C55 C 0.0493(6) 0.2246(3) 0.6141(3) 0.0297(13) Uani 1 1 d . . .
C56 C 0.0043(7) 0.1001(4) 0.4918(4) 0.0398(16) Uani 1 1 d . . .
H56A H -0.0283 0.0845 0.4391 0.060 Uiso 1 1 calc R . .
H56B H -0.0351 0.0692 0.5155 0.060 Uiso 1 1 calc R . .
H56C H 0.0872 0.0911 0.4956 0.060 Uiso 1 1 calc R . .
C57 C -0.1443(5) 0.2032(4) 0.5214(3) 0.0315(13) Uani 1 1 d . . .
H57A H -0.1548 0.2580 0.5497 0.047 Uiso 1 1 calc R . .
H57B H -0.1887 0.1697 0.5399 0.047 Uiso 1 1 calc R . .
H57C H -0.1717 0.1922 0.4684 0.047 Uiso 1 1 calc R . .
C58 C 0.1656(6) 0.1884(4) 0.6279(4) 0.0384(15) Uani 1 1 d . . .
H58A H 0.2065 0.1778 0.5843 0.058 Uiso 1 1 calc R . .
H58B H 0.1503 0.1395 0.6364 0.058 Uiso 1 1 calc R . .
H58C H 0.2133 0.2248 0.6719 0.058 Uiso 1 1 calc R . .
C59 C -0.0281(6) 0.2293(4) 0.6758(3) 0.0376(15) Uani 1 1 d . . .
H59A H 0.0138 0.2599 0.7247 0.056 Uiso 1 1 calc R . .
H59B H -0.0475 0.1766 0.6747 0.056 Uiso 1 1 calc R . .
H59C H -0.0995 0.2544 0.6668 0.056 Uiso 1 1 calc R . .
O7A O 0.5148(8) 0.0329(5) 0.0765(5) 0.104(3) Uani 0.33 1 d P 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
O13 Gd1 O11 136.76(14) . .
O13 Gd1 O8 103.41(14) . .
O11 Gd1 O8 92.96(15) . .
O13 Gd1 O17 92.23(13) . .
O11 Gd1 O17 102.50(14) . .
O8 Gd1 O17 137.08(14) . .
O13 Gd1 O10 146.01(15) . .
O11 Gd1 O10 76.79(14) . .
O8 Gd1 O10 74.38(14) . .
O17 Gd1 O10 70.76(13) . .
O13 Gd1 O9 73.94(14) . .
O11 Gd1 O9 149.01(14) . .
O8 Gd1 O9 71.20(15) . .
O17 Gd1 O9 75.40(13) . .
O10 Gd1 O9 73.36(14) . .
O13 Gd1 O14 72.15(14) . .
O11 Gd1 O14 74.33(14) . .
O8 Gd1 O14 74.47(14) . .
O17 Gd1 O14 148.20(13) . .
O10 Gd1 O14 135.79(13) . .
O9 Gd1 O14 123.50(13) . .
O13 Gd1 O12 72.93(14) . .
O11 Gd1 O12 72.63(14) . .
O8 Gd1 O12 148.79(15) . .
O17 Gd1 O12 73.95(14) . .
O10 Gd1 O12 126.09(13) . .
O9 Gd1 O12 133.27(14) . .
O14 Gd1 O12 75.00(13) . .
O3 Cu1 O3 180.00(17) 2_665 .
O3 Cu1 O4 87.64(17) 2_665 .
O3 Cu1 O4 92.37(17) . .
O3 Cu1 O4 92.37(17) 2_665 2_665
O3 Cu1 O4 87.63(17) . 2_665
O4 Cu1 O4 179.999(2) . 2_665
O3 Cu1 O2 96.99(17) 2_665 2_665
O3 Cu1 O2 83.01(17) . 2_665
O4 Cu1 O2 88.34(17) . 2_665
O4 Cu1 O2 91.66(17) 2_665 2_665
O3 Cu1 O2 83.01(17) 2_665 .
O3 Cu1 O2 96.99(17) . .
O4 Cu1 O2 91.66(17) . .
O4 Cu1 O2 88.34(17) 2_665 .
O2 Cu1 O2 180.0 2_665 .
N2 O2 Cu1 136.7(4) . .
C15 O3 Cu1 124.8(4) . .
C17 O4 Cu1 124.5(4) . .
N5 O8 Gd1 136.7(4) . .
C33 O9 Gd1 133.9(4) . .
C35 O10 Gd1 133.6(4) . .
C39 O11 Gd1 133.2(4) . .
C40 O12 Gd1 130.9(4) . .
C43 O13 Gd1 134.8(4) . .
C45 O14 Gd1 134.1(4) . .
N8 O17 Gd1 135.0(3) . .
O1 N1 C7 126.5(5) . .
O1 N1 C9 120.5(5) . .
C7 N1 C9 112.5(5) . .
O2 N2 C7 126.4(5) . .
O2 N2 C8 119.9(5) . .
C7 N2 C8 112.3(5) . .
O6 N3 O5 121.7(7) . .
O6 N3 C4 120.3(7) . .
O5 N3 C4 118.0(8) . .
O7B N4 C25 124.6(6) . .
O7B N4 C27 122.2(6) . .
C25 N4 C27 112.3(5) . .
O8 N5 C25 125.9(5) . .
O8 N5 C26 121.6(5) . .
C25 N5 C26 112.1(5) . .
O16 N6 O15 125.1(7) . .
O16 N6 C22 118.1(7) . .
O15 N6 C22 116.8(7) . .
O18 N7 C53 125.0(5) . .
O18 N7 C55 122.0(4) . .
C53 N7 C55 112.7(5) . .
O17 N8 C53 125.5(5) . .
O17 N8 C54 121.5(4) . .
C53 N8 C54 112.6(4) . .
O20 N9 O19 123.7(6) . .
O20 N9 C50 118.3(6) . .
O19 N9 C50 118.0(6) . .
C2 C1 C6 118.3(6) . .
C2 C1 C7 120.1(6) . .
C6 C1 C7 121.5(6) . .
C3 C2 C1 120.1(7) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C4 C3 C2 119.7(7) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 121.3(6) . .
C3 C4 N3 119.1(7) . .
C5 C4 N3 119.6(7) . .
C4 C5 C6 119.6(7) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C5 C6 C1 121.0(7) . .
C5 C6 H6 119.5 . .
C1 C6 H6 119.5 . .
N1 C7 N2 107.2(5) . .
N1 C7 C1 126.4(5) . .
N2 C7 C1 126.4(5) . .
N2 C8 C11 105.1(5) . .
N2 C8 C10 111.3(5) . .
C11 C8 C10 111.5(6) . .
N2 C8 C9 99.5(5) . .
C11 C8 C9 113.6(5) . .
C10 C8 C9 114.8(6) . .
N1 C9 C13 110.1(5) . .
N1 C9 C12 105.0(5) . .
C13 C9 C12 110.0(6) . .
N1 C9 C8 100.9(5) . .
C13 C9 C8 115.8(6) . .
C12 C9 C8 114.0(5) . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C9 C13 H13A 109.5 . .
C9 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C9 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
F3 C14 F2 107.5(5) . .
F3 C14 F1 106.6(5) . .
F2 C14 F1 105.8(5) . .
F3 C14 C15 113.7(5) . .
F2 C14 C15 111.6(5) . .
F1 C14 C15 111.1(5) . .
O3 C15 C16 128.5(6) . .
O3 C15 C14 111.0(5) . .
C16 C15 C14 120.5(5) . .
C15 C16 C17 120.2(5) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
O4 C17 C16 128.5(6) . .
O4 C17 C18 112.2(6) . .
C16 C17 C18 119.3(6) . .
F6 C18 F4 118.5(7) . .
F6 C18 F5 97.4(8) . .
F4 C18 F5 94.6(7) . .
F6 C18 C17 117.1(6) . .
F4 C18 C17 116.7(7) . .
F5 C18 C17 106.1(6) . .
C20 C19 C24 119.8(6) . .
C20 C19 C25 120.9(6) . .
C24 C19 C25 119.3(6) . .
C21 C20 C19 120.4(7) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C22 C21 C20 118.3(7) . .
C22 C21 H21 120.8 . .
C20 C21 H21 120.8 . .
C21 C22 C23 123.5(6) . .
C21 C22 N6 119.2(7) . .
C23 C22 N6 117.3(7) . .
C22 C23 C24 118.3(6) . .
C22 C23 H23 120.9 . .
C24 C23 H23 120.9 . .
C23 C24 C19 119.7(6) . .
C23 C24 H24 120.1 . .
C19 C24 H24 120.1 . .
N5 C25 N4 107.1(5) . .
N5 C25 C19 127.4(5) . .
N4 C25 C19 125.5(6) . .
C28 C26 N5 114.1(6) . .
C28 C26 C27 127.2(8) . .
N5 C26 C27 102.5(5) . .
C28 C26 C29 104.8(8) . .
N5 C26 C29 100.6(7) . .
C27 C26 C29 104.1(7) . .
C31 C27 N4 113.3(6) . .
C31 C27 C26 124.0(8) . .
N4 C27 C26 101.7(6) . .
C31 C27 C30 107.3(9) . .
N4 C27 C30 105.3(8) . .
C26 C27 C30 103.5(7) . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C31 H31A 109.5 . .
C27 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C27 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
F7 C32 F8 107.4(6) . .
F7 C32 F9 107.1(6) . .
F8 C32 F9 106.3(7) . .
F7 C32 C33 111.0(6) . .
F8 C32 C33 110.8(6) . .
F9 C32 C33 113.9(6) . .
O9 C33 C34 128.6(6) . .
O9 C33 C32 112.5(5) . .
C34 C33 C32 118.9(6) . .
C35 C34 C33 121.3(6) . .
C35 C34 H34 119.4 . .
C33 C34 H34 119.4 . .
O10 C35 C34 129.1(5) . .
O10 C35 C36 112.4(6) . .
C34 C35 C36 118.5(6) . .
F11 C36 F12 107.8(7) . .
F11 C36 F10 105.8(8) . .
F12 C36 F10 104.4(7) . .
F11 C36 C35 113.3(5) . .
F12 C36 C35 114.3(7) . .
F10 C36 C35 110.6(6) . .
F15 C37 F13 108.2(8) . .
F15 C37 F14 107.8(7) . .
F13 C37 F14 103.6(6) . .
F15 C37 C39 111.0(6) . .
F13 C37 C39 113.7(6) . .
F14 C37 C39 112.0(6) . .
C40 C38 C39 121.6(6) . .
C40 C38 H38 119.2 . .
C39 C38 H38 119.2 . .
O11 C39 C38 127.8(6) . .
O11 C39 C37 114.3(6) . .
C38 C39 C37 117.8(6) . .
O12 C40 C38 128.5(6) . .
O12 C40 C41 113.1(6) . .
C38 C40 C41 118.4(6) . .
F18 C41 F17 107.0(6) . .
F18 C41 F16 109.6(6) . .
F17 C41 F16 107.4(6) . .
F18 C41 C40 110.5(5) . .
F17 C41 C40 110.0(5) . .
F16 C41 C40 112.2(6) . .
F23 C42 F22 106.8(5) . .
F23 C42 F24 107.0(6) . .
F22 C42 F24 107.1(5) . .
F23 C42 C43 110.7(5) . .
F22 C42 C43 113.8(5) . .
F24 C42 C43 111.1(5) . .
O13 C43 C44 128.1(5) . .
O13 C43 C42 112.9(5) . .
C44 C43 C42 119.0(5) . .
C43 C44 C45 121.1(5) . .
C43 C44 H44 119.5 . .
C45 C44 H44 119.5 . .
O14 C45 C44 127.9(5) . .
O14 C45 C46 113.9(5) . .
C44 C45 C46 118.2(5) . .
F19 C46 F21 107.8(6) . .
F19 C46 F20 107.3(5) . .
F21 C46 F20 106.5(5) . .
F19 C46 C45 110.6(5) . .
F21 C46 C45 110.7(5) . .
F20 C46 C45 113.7(5) . .
C48 C47 C52 119.1(5) . .
C48 C47 C53 120.9(5) . .
C52 C47 C53 120.0(5) . .
C49 C48 C47 120.7(6) . .
C49 C48 H48 119.7 . .
C47 C48 H48 119.7 . .
C50 C49 C48 118.7(6) . .
C50 C49 H49 120.7 . .
C48 C49 H49 120.7 . .
C51 C50 C49 122.1(6) . .
C51 C50 N9 119.0(6) . .
C49 C50 N9 118.9(6) . .
C50 C51 C52 118.8(5) . .
C50 C51 H51 120.6 . .
C52 C51 H51 120.6 . .
C51 C52 C47 120.7(6) . .
C51 C52 H52 119.6 . .
C47 C52 H52 119.6 . .
N8 C53 N7 106.7(5) . .
N8 C53 C47 126.5(5) . .
N7 C53 C47 126.8(5) . .
N8 C54 C56 110.7(4) . .
N8 C54 C57 104.5(4) . .
C56 C54 C57 110.2(6) . .
N8 C54 C55 100.4(5) . .
C56 C54 C55 116.2(5) . .
C57 C54 C55 113.7(5) . .
N7 C55 C58 106.7(5) . .
N7 C55 C59 110.2(5) . .
C58 C55 C59 111.2(5) . .
N7 C55 C54 99.4(4) . .
C58 C55 C54 113.0(5) . .
C59 C55 C54 115.3(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 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C58 H58A 109.5 . .
C55 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C55 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C55 C59 H59A 109.5 . .
C55 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C55 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O13 2.351(4) .
Gd1 O11 2.356(4) .
Gd1 O8 2.359(4) .
Gd1 O17 2.365(4) .
Gd1 O10 2.377(4) .
Gd1 O9 2.383(4) .
Gd1 O14 2.393(4) .
Gd1 O12 2.405(4) .
Cu1 O3 1.928(4) 2_665
Cu1 O3 1.928(4) .
Cu1 O4 1.942(4) .
Cu1 O4 1.942(4) 2_665
Cu1 O2 2.406(4) 2_665
Cu1 O2 2.406(4) .
F1 C14 1.349(7) .
F2 C14 1.331(7) .
F3 C14 1.331(7) .
F4 C18 1.257(9) .
F5 C18 1.448(11) .
F6 C18 1.234(9) .
F7 C32 1.310(8) .
F8 C32 1.331(10) .
F9 C32 1.336(8) .
F10 C36 1.337(10) .
F11 C36 1.290(8) .
F12 C36 1.325(9) .
F13 C37 1.309(9) .
F14 C37 1.316(9) .
F15 C37 1.285(9) .
F16 C41 1.309(9) .
F17 C41 1.310(8) .
F18 C41 1.304(8) .
F19 C46 1.324(7) .
F20 C46 1.337(7) .
F21 C46 1.333(7) .
F22 C42 1.331(7) .
F23 C42 1.330(7) .
F24 C42 1.338(8) .
O1 N1 1.275(7) .
O2 N2 1.298(6) .
O3 C15 1.269(7) .
O4 C17 1.262(7) .
O5 N3 1.224(9) .
O6 N3 1.210(9) .
O7B N4 1.305(8) .
O8 N5 1.309(6) .
O9 C33 1.238(7) .
O10 C35 1.246(7) .
O11 C39 1.259(7) .
O12 C40 1.266(7) .
O13 C43 1.264(7) .
O14 C45 1.241(6) .
O15 N6 1.230(9) .
O16 N6 1.225(9) .
O17 N8 1.300(5) .
O18 N7 1.276(6) .
O19 N9 1.230(7) .
O20 N9 1.218(8) .
N1 C7 1.351(8) .
N1 C9 1.495(8) .
N2 C7 1.354(7) .
N2 C8 1.503(7) .
N3 C4 1.467(9) .
N4 C25 1.350(8) .
N4 C27 1.488(8) .
N5 C25 1.338(7) .
N5 C26 1.480(8) .
N6 C22 1.482(9) .
N7 C53 1.367(7) .
N7 C55 1.505(8) .
N8 C53 1.341(7) .
N8 C54 1.494(7) .
N9 C50 1.462(8) .
C1 C2 1.391(8) .
C1 C6 1.392(9) .
C1 C7 1.465(8) .
C2 C3 1.388(9) .
C2 H2 0.9300 .
C3 C4 1.357(10) .
C3 H3 0.9300 .
C4 C5 1.366(10) .
C5 C6 1.367(9) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C8 C11 1.520(9) .
C8 C10 1.531(8) .
C8 C9 1.548(9) .
C9 C13 1.512(9) .
C9 C12 1.520(10) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.512(9) .
C15 C16 1.392(8) .
C16 C17 1.394(9) .
C16 H16 0.9300 .
C17 C18 1.520(9) .
C19 C20 1.403(9) .
C19 C24 1.401(9) .
C19 C25 1.462(9) .
C20 C21 1.390(9) .
C20 H20 0.9300 .
C21 C22 1.368(10) .
C21 H21 0.9300 .
C22 C23 1.383(10) .
C23 C24 1.400(9) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C26 C28 1.402(10) .
C26 C27 1.487(10) .
C26 C29 1.654(13) .
C27 C31 1.413(11) .
C27 C30 1.568(9) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.532(9) .
C33 C34 1.403(8) .
C34 C35 1.391(9) .
C34 H34 0.9300 .
C35 C36 1.530(8) .
C37 C39 1.525(9) .
C38 C40 1.384(9) .
C38 C39 1.395(9) .
C38 H38 0.9300 .
C40 C41 1.565(8) .
C42 C43 1.533(8) .
C43 C44 1.381(8) .
C44 C45 1.399(8) .
C44 H44 0.9300 .
C45 C46 1.528(8) .
C47 C48 1.399(8) .
C47 C52 1.399(8) .
C47 C53 1.444(8) .
C48 C49 1.387(8) .
C48 H48 0.9300 .
C49 C50 1.386(9) .
C49 H49 0.9300 .
C50 C51 1.384(9) .
C51 C52 1.384(8) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C54 C56 1.502(8) .
C54 C57 1.535(8) .
C54 C55 1.549(8) .
C55 C58 1.518(9) .
C55 C59 1.527(8) .
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 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 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
O3 Cu1 O2 N2 -168.6(5) 2_665
O3 Cu1 O2 N2 11.4(5) .
O4 Cu1 O2 N2 -81.1(5) .
O4 Cu1 O2 N2 98.9(5) 2_665
O2 Cu1 O2 N2 78(15) 2_665
O3 Cu1 O3 C15 -130(10) 2_665
O4 Cu1 O3 C15 -10.2(5) .
O4 Cu1 O3 C15 169.8(5) 2_665
O2 Cu1 O3 C15 77.8(4) 2_665
O2 Cu1 O3 C15 -102.2(4) .
O3 Cu1 O4 C17 -168.7(5) 2_665
O3 Cu1 O4 C17 11.3(5) .
O4 Cu1 O4 C17 12(33) 2_665
O2 Cu1 O4 C17 -71.7(5) 2_665
O2 Cu1 O4 C17 108.3(5) .
O13 Gd1 O8 N5 -86.0(5) .
O11 Gd1 O8 N5 53.6(5) .
O17 Gd1 O8 N5 165.6(4) .
O10 Gd1 O8 N5 129.0(5) .
O9 Gd1 O8 N5 -153.6(5) .
O14 Gd1 O8 N5 -19.2(5) .
O12 Gd1 O8 N5 -6.9(7) .
O13 Gd1 O9 C33 174.8(5) .
O11 Gd1 O9 C33 -11.9(6) .
O8 Gd1 O9 C33 -74.5(5) .
O17 Gd1 O9 C33 78.1(5) .
O10 Gd1 O9 C33 4.3(5) .
O14 Gd1 O9 C33 -130.1(5) .
O12 Gd1 O9 C33 128.5(5) .
O13 Gd1 O10 C35 -18.2(6) .
O11 Gd1 O10 C35 169.7(5) .
O8 Gd1 O10 C35 72.7(5) .
O17 Gd1 O10 C35 -81.8(5) .
O9 Gd1 O10 C35 -1.9(5) .
O14 Gd1 O10 C35 119.4(5) .
O12 Gd1 O10 C35 -133.7(5) .
O13 Gd1 O11 C39 -16.1(6) .
O8 Gd1 O11 C39 -129.3(5) .
O17 Gd1 O11 C39 91.0(5) .
O10 Gd1 O11 C39 157.5(5) .
O9 Gd1 O11 C39 173.4(4) .
O14 Gd1 O11 C39 -56.3(5) .
O12 Gd1 O11 C39 22.5(5) .
O13 Gd1 O12 C40 130.7(5) .
O11 Gd1 O12 C40 -22.8(4) .
O8 Gd1 O12 C40 42.9(6) .
O17 Gd1 O12 C40 -131.8(5) .
O10 Gd1 O12 C40 -81.2(5) .
O9 Gd1 O12 C40 177.3(4) .
O14 Gd1 O12 C40 55.1(4) .
O11 Gd1 O13 C43 -27.5(6) .
O8 Gd1 O13 C43 81.9(5) .
O17 Gd1 O13 C43 -138.4(5) .
O10 Gd1 O13 C43 163.7(4) .
O9 Gd1 O13 C43 147.4(5) .
O14 Gd1 O13 C43 13.3(5) .
O12 Gd1 O13 C43 -66.0(5) .
O13 Gd1 O14 C45 -14.1(5) .
O11 Gd1 O14 C45 138.2(5) .
O8 Gd1 O14 C45 -124.1(5) .
O17 Gd1 O14 C45 49.7(6) .
O10 Gd1 O14 C45 -170.7(4) .
O9 Gd1 O14 C45 -69.9(5) .
O12 Gd1 O14 C45 62.4(5) .
O13 Gd1 O17 N8 60.5(5) .
O11 Gd1 O17 N8 -78.5(5) .
O8 Gd1 O17 N8 173.0(4) .
O10 Gd1 O17 N8 -149.6(5) .
O9 Gd1 O17 N8 133.3(5) .
O14 Gd1 O17 N8 1.8(6) .
O12 Gd1 O17 N8 -11.0(4) .
Cu1 O2 N2 C7 110.8(6) .
Cu1 O2 N2 C8 -84.2(6) .
Gd1 O8 N5 C25 80.0(8) .
Gd1 O8 N5 C26 -107.1(7) .
Gd1 O17 N8 C53 75.1(6) .
Gd1 O17 N8 C54 -113.7(5) .
C6 C1 C2 C3 0.2(10) .
C7 C1 C2 C3 -177.5(6) .
C1 C2 C3 C4 -0.5(11) .
C2 C3 C4 C5 -0.3(11) .
C2 C3 C4 N3 177.8(6) .
O6 N3 C4 C3 -174.1(7) .
O5 N3 C4 C3 3.6(11) .
O6 N3 C4 C5 4.0(11) .
O5 N3 C4 C5 -178.3(8) .
C3 C4 C5 C6 1.4(12) .
N3 C4 C5 C6 -176.7(7) .
C4 C5 C6 C1 -1.7(12) .
C2 C1 C6 C5 0.9(11) .
C7 C1 C6 C5 178.6(7) .
O1 N1 C7 N2 177.8(6) .
C9 N1 C7 N2 5.7(7) .
O1 N1 C7 C1 -3.0(10) .
C9 N1 C7 C1 -175.1(5) .
O2 N2 C7 N1 179.4(5) .
C8 N2 C7 N1 13.4(7) .
O2 N2 C7 C1 0.1(10) .
C8 N2 C7 C1 -165.9(5) .
C2 C1 C7 N1 -9.6(9) .
C6 C1 C7 N1 172.8(7) .
C2 C1 C7 N2 169.5(6) .
C6 C1 C7 N2 -8.1(10) .
O2 N2 C8 C11 -74.5(7) .
C7 N2 C8 C11 92.5(6) .
O2 N2 C8 C10 46.3(8) .
C7 N2 C8 C10 -146.7(6) .
O2 N2 C8 C9 167.7(5) .
C7 N2 C8 C9 -25.3(6) .
O1 N1 C9 C13 43.7(9) .
C7 N1 C9 C13 -143.7(6) .
O1 N1 C9 C12 -74.7(7) .
C7 N1 C9 C12 97.9(6) .
O1 N1 C9 C8 166.5(5) .
C7 N1 C9 C8 -20.9(6) .
N2 C8 C9 N1 25.2(5) .
C11 C8 C9 N1 -85.9(6) .
C10 C8 C9 N1 144.1(5) .
N2 C8 C9 C13 144.0(6) .
C11 C8 C9 C13 32.9(8) .
C10 C8 C9 C13 -97.1(7) .
N2 C8 C9 C12 -86.8(6) .
C11 C8 C9 C12 162.1(5) .
C10 C8 C9 C12 32.1(8) .
Cu1 O3 C15 C16 6.9(9) .
Cu1 O3 C15 C14 -173.6(4) .
F3 C14 C15 O3 178.3(5) .
F2 C14 C15 O3 56.4(6) .
F1 C14 C15 O3 -61.4(6) .
F3 C14 C15 C16 -2.1(8) .
F2 C14 C15 C16 -124.0(6) .
F1 C14 C15 C16 118.2(6) .
O3 C15 C16 C17 -0.4(10) .
C14 C15 C16 C17 -179.9(5) .
Cu1 O4 C17 C16 -9.2(9) .
Cu1 O4 C17 C18 171.1(5) .
C15 C16 C17 O4 1.7(10) .
C15 C16 C17 C18 -178.6(7) .
O4 C17 C18 F6 4.2(12) .
C16 C17 C18 F6 -175.5(8) .
O4 C17 C18 F4 153.0(8) .
C16 C17 C18 F4 -26.7(12) .
O4 C17 C18 F5 -103.1(7) .
C16 C17 C18 F5 77.1(9) .
C24 C19 C20 C21 1.6(9) .
C25 C19 C20 C21 -178.8(6) .
C19 C20 C21 C22 0.2(10) .
C20 C21 C22 C23 -1.8(10) .
C20 C21 C22 N6 179.1(6) .
O16 N6 C22 C21 -178.4(6) .
O15 N6 C22 C21 1.4(9) .
O16 N6 C22 C23 2.4(9) .
O15 N6 C22 C23 -177.8(6) .
C21 C22 C23 C24 1.4(10) .
N6 C22 C23 C24 -179.4(5) .
C22 C23 C24 C19 0.5(9) .
C20 C19 C24 C23 -2.0(9) .
C25 C19 C24 C23 178.4(5) .
O8 N5 C25 N4 -176.2(6) .
C26 N5 C25 N4 10.3(8) .
O8 N5 C25 C19 4.2(10) .
C26 N5 C25 C19 -169.3(7) .
O7B N4 C25 N5 173.0(8) .
C27 N4 C25 N5 3.6(9) .
O7B N4 C25 C19 -7.4(12) .
C27 N4 C25 C19 -176.8(7) .
C20 C19 C25 N5 -154.3(6) .
C24 C19 C25 N5 25.3(10) .
C20 C19 C25 N4 26.1(10) .
C24 C19 C25 N4 -154.2(7) .
O8 N5 C26 C28 25.6(11) .
C25 N5 C26 C28 -160.6(8) .
O8 N5 C26 C27 166.7(6) .
C25 N5 C26 C27 -19.5(8) .
O8 N5 C26 C29 -86.1(7) .
C25 N5 C26 C29 87.7(7) .
O7B N4 C27 C31 39.8(13) .
C25 N4 C27 C31 -150.5(9) .
O7B N4 C27 C26 175.1(8) .
C25 N4 C27 C26 -15.2(9) .
O7B N4 C27 C30 -77.2(10) .
C25 N4 C27 C30 92.5(9) .
C28 C26 C27 C31 -78.0(13) .
N5 C26 C27 C31 148.0(9) .
C29 C26 C27 C31 43.5(11) .
C28 C26 C27 N4 153.1(8) .
N5 C26 C27 N4 19.1(8) .
C29 C26 C27 N4 -85.3(7) .
C28 C26 C27 C30 44.0(11) .
N5 C26 C27 C30 -89.9(8) .
C29 C26 C27 C30 165.6(7) .
Gd1 O9 C33 C34 -4.2(9) .
Gd1 O9 C33 C32 175.5(4) .
F7 C32 C33 O9 -61.8(8) .
F8 C32 C33 O9 57.5(7) .
F9 C32 C33 O9 177.2(6) .
F7 C32 C33 C34 118.0(7) .
F8 C32 C33 C34 -122.8(6) .
F9 C32 C33 C34 -3.0(10) .
O9 C33 C34 C35 -0.3(10) .
C32 C33 C34 C35 180.0(6) .
Gd1 O10 C35 C34 -0.8(9) .
Gd1 O10 C35 C36 179.5(4) .
C33 C34 C35 O10 2.8(10) .
C33 C34 C35 C36 -177.4(6) .
O10 C35 C36 F11 -50.4(9) .
C34 C35 C36 F11 129.9(7) .
O10 C35 C36 F12 -174.3(7) .
C34 C35 C36 F12 5.9(10) .
O10 C35 C36 F10 68.2(8) .
C34 C35 C36 F10 -111.5(8) .
Gd1 O11 C39 C38 -17.0(9) .
Gd1 O11 C39 C37 164.5(4) .
C40 C38 C39 O11 -1.8(10) .
C40 C38 C39 C37 176.6(6) .
F15 C37 C39 O11 -87.0(8) .
F13 C37 C39 O11 150.6(7) .
F14 C37 C39 O11 33.5(8) .
F15 C37 C39 C38 94.4(8) .
F13 C37 C39 C38 -28.0(9) .
F14 C37 C39 C38 -145.1(6) .
Gd1 O12 C40 C38 18.4(8) .
Gd1 O12 C40 C41 -163.4(4) .
C39 C38 C40 O12 0.6(10) .
C39 C38 C40 C41 -177.5(5) .
O12 C40 C41 F18 50.4(8) .
C38 C40 C41 F18 -131.2(7) .
O12 C40 C41 F17 -67.5(7) .
C38 C40 C41 F17 110.9(7) .
O12 C40 C41 F16 173.0(6) .
C38 C40 C41 F16 -8.6(8) .
Gd1 O13 C43 C44 -10.0(9) .
Gd1 O13 C43 C42 170.8(3) .
F23 C42 C43 O13 -76.6(7) .
F22 C42 C43 O13 163.1(5) .
F24 C42 C43 O13 42.1(7) .
F23 C42 C43 C44 104.0(6) .
F22 C42 C43 C44 -16.3(8) .
F24 C42 C43 C44 -137.3(6) .
O13 C43 C44 C45 -1.4(9) .
C42 C43 C44 C45 177.8(5) .
Gd1 O14 C45 C44 11.5(9) .
Gd1 O14 C45 C46 -167.7(4) .
C43 C44 C45 O14 0.4(9) .
C43 C44 C45 C46 179.5(5) .
O14 C45 C46 F19 68.6(7) .
C44 C45 C46 F19 -110.6(6) .
O14 C45 C46 F21 -50.8(7) .
C44 C45 C46 F21 130.0(5) .
O14 C45 C46 F20 -170.6(5) .
C44 C45 C46 F20 10.2(8) .
C52 C47 C48 C49 -0.2(9) .
C53 C47 C48 C49 -177.4(5) .
C47 C48 C49 C50 0.3(9) .
C48 C49 C50 C51 -0.8(9) .
C48 C49 C50 N9 179.8(5) .
O20 N9 C50 C51 -175.1(6) .
O19 N9 C50 C51 5.2(8) .
O20 N9 C50 C49 4.4(9) .
O19 N9 C50 C49 -175.3(6) .
C49 C50 C51 C52 1.2(9) .
N9 C50 C51 C52 -179.4(5) .
C50 C51 C52 C47 -1.1(8) .
C48 C47 C52 C51 0.6(8) .
C53 C47 C52 C51 177.8(5) .
O17 N8 C53 N7 -174.3(5) .
C54 N8 C53 N7 13.9(6) .
O17 N8 C53 C47 7.1(9) .
C54 N8 C53 C47 -164.8(5) .
O18 N7 C53 N8 179.9(5) .
C55 N7 C53 N8 6.0(7) .
O18 N7 C53 C47 -1.5(9) .
C55 N7 C53 C47 -175.3(5) .
C48 C47 C53 N8 -155.8(6) .
C52 C47 C53 N8 27.1(8) .
C48 C47 C53 N7 25.8(9) .
C52 C47 C53 N7 -151.3(6) .
O17 N8 C54 C56 37.7(7) .
C53 N8 C54 C56 -150.1(5) .
O17 N8 C54 C57 -80.9(6) .
C53 N8 C54 C57 91.3(5) .
O17 N8 C54 C55 161.1(4) .
C53 N8 C54 C55 -26.7(6) .
O18 N7 C55 C58 -78.1(6) .
C53 N7 C55 C58 96.0(6) .
O18 N7 C55 C59 42.8(7) .
C53 N7 C55 C59 -143.1(5) .
O18 N7 C55 C54 164.3(5) .
C53 N7 C55 C54 -21.6(6) .
N8 C54 C55 N7 26.3(5) .
C56 C54 C55 N7 145.7(5) .
C57 C54 C55 N7 -84.8(6) .
N8 C54 C55 C58 -86.5(6) .
C56 C54 C55 C58 32.9(8) .
C57 C54 C55 C58 162.4(5) .
N8 C54 C55 C59 144.0(5) .
C56 C54 C55 C59 -96.6(7) .
C57 C54 C55 C59 33.0(7) .
