#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:29:26 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704941.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_7704941
loop_
_publ_author_name
'Vaz, Raphael C. A.'
'Esteves, Isabela O.'
'Oliveira, Willian X. C.'
'Honorato, João'
'Martins, Felipe T.'
'Marques, Lippy F.'
'Dos Santos, Guilherme L.'
'Freire, Ricardo O.'
'Jesus, Larissa T.'
'Pedroso, Emerson F.'
'Nunes, Wallace C.'
'Julve, Miguel'
'Pereira, Cynthia L. M.'
_publ_section_title
;
 Mononuclear lanthanide(III)-oxamate complexes as new photoluminescent
 field-induced single-molecule magnets: solid-state photophysical and
 magnetic properties.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16106
_journal_page_last               16124
_journal_paper_doi               10.1039/d0dt02497j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C50 H66 F4 Gd N5 O15 S'
_chemical_formula_weight         1242.39
_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_method           SHELXL-2018/3
_audit_update_record
;
2020-05-07 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                74.841(2)
_cell_angle_beta                 89.676(2)
_cell_angle_gamma                61.641(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2563(7)
_cell_length_b                   14.5337(8)
_cell_length_c                   16.3077(9)
_cell_measurement_reflns_used    50497
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.074
_cell_measurement_theta_min      1.306
_cell_volume                     2841.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50497
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.072
_diffrn_reflns_theta_min         1.306
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Multi-scan (SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             1274
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         10070
_refine_ls_number_restraints     467
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0631P)²+0.3100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8993
_reflns_number_total             10070
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02497j2.cif
_cod_data_source_block           2_F
_cod_depositor_comments
'Adding full bibliography for 7704941--7704948.cif.'
_cod_database_code               7704941
_shelx_shelxl_version_number     2018/3
_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.
;
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
Gd1 Gd 0.80298(2) 0.39373(2) 0.27321(2) 0.03245(8) Uani 1 1 d . . . . .
S1 S 0.92827(9) 0.09576(9) 0.30111(9) 0.0603(3) Uani 1 1 d . . . . .
O5 O 0.6994(2) 0.3507(2) 0.18920(17) 0.0465(6) Uani 1 1 d . . . . .
O2 O 0.7302(2) 0.3416(2) 0.40143(19) 0.0508(7) Uani 1 1 d . . . . .
O11 O 0.94621(19) 0.3476(2) 0.38118(18) 0.0453(6) Uani 1 1 d . . . . .
O6 O 0.7079(2) 0.5354(2) 0.13456(17) 0.0463(6) Uani 1 1 d . . . . .
O12 O 0.76104(19) 0.5339(2) 0.34728(18) 0.0446(6) Uani 1 1 d . . . . .
N2 N 0.5726(3) 0.6029(3) 0.0265(2) 0.0523(9) Uani 1 1 d . . . . .
H2 H 0.529532 0.587029 0.004384 0.063 Uiso 1 1 calc R U . . .
O3 O 0.6051(2) 0.5147(2) 0.27206(18) 0.0500(7) Uani 1 1 d . . . . .
O8 O 0.9222(2) 0.3446(2) 0.1688(2) 0.0609(8) Uani 1 1 d . . . . .
N4 N 0.8316(2) 0.6038(3) 0.4212(2) 0.0467(8) Uani 1 1 d . . . . .
H4 H 0.887963 0.587018 0.453951 0.056 Uiso 1 1 calc R U . . .
N1 N 0.4864(3) 0.5915(3) 0.3582(3) 0.0525(9) Uani 1 1 d . U . . .
H1 H 0.470677 0.578382 0.409446 0.063 Uiso 1 1 calc R U . . .
O13 O 0.9009(2) 0.2008(2) 0.31893(19) 0.0524(7) Uani 1 1 d . . . . .
O9 O 0.8847(2) 0.5136(2) 0.22080(19) 0.0546(7) Uani 1 1 d . U . . .
N3 N 0.9223(3) 0.5949(3) 0.0964(3) 0.0628(10) Uani 1 1 d . U . . .
H3 H 0.951309 0.582583 0.051312 0.075 Uiso 1 1 calc R U . . .
O10 O 1.0235(2) 0.4192(3) 0.4439(2) 0.0699(10) Uani 1 1 d . U . . .
O1 O 0.6153(3) 0.4108(3) 0.4900(3) 0.1158(18) Uani 1 1 d . U . . .
C32 C 0.6474(3) 0.7513(4) 0.3579(3) 0.0640(13) Uani 1 1 d . U . . .
H32 H 0.635964 0.705754 0.333447 0.077 Uiso 1 1 calc R U . . .
O1S O 0.8666(3) 0.1246(3) 0.5264(3) 0.0939(12) Uani 1 1 d . . . . .
H1S H 0.822919 0.190197 0.497411 0.141 Uiso 1 1 d R U . . .
H2S H 0.945203 0.085163 0.523505 0.141 Uiso 1 1 d R U . . .
O4 O 0.5505(3) 0.4247(3) 0.0956(2) 0.0807(11) Uani 1 1 d . U . . .
C2 C 0.5759(3) 0.5119(3) 0.3426(3) 0.0432(9) Uani 1 1 d . U . . .
C3 C 0.4142(3) 0.6947(3) 0.3009(3) 0.0491(9) Uani 1 1 d . U . . .
F2 F 0.5256(4) 1.0055(3) -0.1427(3) 0.1450(19) Uani 1 1 d . U . . .
C10 C 0.6393(3) 0.5281(3) 0.0959(2) 0.0409(8) Uani 1 1 d . U . . .
C1 C 0.6453(4) 0.4127(4) 0.4197(3) 0.0596(12) Uani 1 1 d . U . . .
C9 C 0.6270(3) 0.4246(3) 0.1292(3) 0.0484(10) Uani 1 1 d . U . . .
F1 F 0.1957(3) 0.9949(3) 0.1448(3) 0.1408(18) Uani 1 1 d . U . . .
C27 C 0.7438(3) 0.7115(3) 0.4070(3) 0.0472(9) Uani 1 1 d . U . . .
F4 F 0.5044(3) 1.0267(2) 0.3692(3) 0.1260(16) Uani 1 1 d . U . . .
C25 C 0.9477(3) 0.4204(3) 0.4083(3) 0.0433(9) Uani 1 1 d . U . . .
O2S O 0.9197(3) 0.9065(4) 0.5123(3) 0.1082(14) Uani 1 1 d . . . . .
H3S H 0.942826 0.840376 0.541830 0.162 Uiso 1 1 d R U . . .
H4S H 0.886390 0.971056 0.535046 0.162 Uiso 1 1 d R U . . .
C8 C 0.4357(4) 0.7353(4) 0.2209(3) 0.0635(12) Uani 1 1 d . U . . .
H8 H 0.499822 0.693332 0.202282 0.076 Uiso 1 1 calc R U . . .
C11 C 0.5635(3) 0.7064(3) -0.0158(3) 0.0538(10) Uani 1 1 d . U . . .
C18 C 0.9150(3) 0.5124(4) 0.1510(3) 0.0547(10) Uani 1 1 d . U . . .
C19 C 0.8871(4) 0.7001(4) 0.1054(3) 0.0583(11) Uani 1 1 d . U . . .
C17 C 0.9454(4) 0.4111(4) 0.1215(4) 0.0737(15) Uani 1 1 d . U . . .
C26 C 0.8368(3) 0.5259(3) 0.3898(2) 0.0396(8) Uani 1 1 d . U . . .
C4 C 0.3199(4) 0.7588(4) 0.3284(3) 0.0663(12) Uani 1 1 d . U . . .
H4A H 0.306128 0.732952 0.383020 0.080 Uiso 1 1 calc R U . . .
F3 F 0.7889(4) 1.0090(3) 0.1193(3) 0.1277(15) Uani 1 1 d . U . . .
C7 C 0.3626(4) 0.8375(4) 0.1687(4) 0.0768(14) Uani 1 1 d . U . . .
H7 H 0.377293 0.865770 0.115242 0.092 Uiso 1 1 calc R U . . .
C24 C 0.8237(4) 0.7385(4) 0.1662(4) 0.0749(14) Uani 1 1 d . U . . .
H24 H 0.803623 0.693471 0.204696 0.090 Uiso 1 1 calc R U . . .
C31 C 0.5678(4) 0.8571(4) 0.3445(4) 0.0767(15) Uani 1 1 d . U . . .
H31 H 0.503190 0.884457 0.309925 0.092 Uiso 1 1 calc R U . . .
C13 C 0.4827(5) 0.8666(5) -0.1342(4) 0.093(2) Uani 1 1 d . U . . .
H13 H 0.436923 0.906773 -0.185897 0.112 Uiso 1 1 calc R U . . .
C6 C 0.2682(5) 0.8966(4) 0.1970(4) 0.0841(16) Uani 1 1 d . U . . .
C12 C 0.4958(4) 0.7666(4) -0.0907(3) 0.0707(13) Uani 1 1 d . U . . .
H12 H 0.457803 0.739189 -0.112658 0.085 Uiso 1 1 calc R U . . .
C16 C 0.6170(5) 0.7483(5) 0.0170(4) 0.098(2) Uani 1 1 d . U . . .
H16 H 0.664104 0.707643 0.068080 0.118 Uiso 1 1 calc R U . . .
C28 C 0.7600(4) 0.7791(4) 0.4445(4) 0.0674(14) Uani 1 1 d . U . . .
H28 H 0.824505 0.752421 0.478928 0.081 Uiso 1 1 calc R U . . .
C22 C 0.8192(5) 0.9087(5) 0.1131(4) 0.0849(16) Uani 1 1 d . U . . .
C21 C 0.8822(6) 0.8729(5) 0.0536(4) 0.0929(18) Uani 1 1 d . U . . .
H21 H 0.902816 0.918398 0.016345 0.111 Uiso 1 1 calc R U . . .
C33 C 0.8085(5) 0.0855(5) 0.3066(4) 0.0846(17) Uani 1 1 d . . . . .
H33A H 0.821411 0.018974 0.295563 0.127 Uiso 1 1 calc R U . . .
H33B H 0.787662 0.085038 0.362713 0.127 Uiso 1 1 calc R U . . .
H33C H 0.751873 0.146880 0.264421 0.127 Uiso 1 1 calc R U . . .
C5 C 0.2468(4) 0.8592(4) 0.2769(4) 0.0872(17) Uani 1 1 d . U . . .
H5 H 0.183047 0.901923 0.295662 0.105 Uiso 1 1 calc R U . . .
C23 C 0.7902(5) 0.8422(5) 0.1702(4) 0.0835(16) Uani 1 1 d . U . . .
H23 H 0.747877 0.867485 0.211456 0.100 Uiso 1 1 calc R U . . .
C30 C 0.5848(4) 0.9210(4) 0.3825(4) 0.0822(16) Uani 1 1 d . U . . .
C20 C 0.9162(5) 0.7676(5) 0.0480(4) 0.0842(16) Uani 1 1 d . U . . .
H20 H 0.957844 0.743192 0.006185 0.101 Uiso 1 1 calc R U . . .
C29 C 0.6803(4) 0.8855(4) 0.4305(4) 0.0837(18) Uani 1 1 d . U . . .
H29 H 0.691199 0.932572 0.453248 0.100 Uiso 1 1 calc R U . . .
C34 C 0.9293(5) 0.1206(5) 0.1884(4) 0.0816(16) Uani 1 1 d . . . . .
H34A H 0.946655 0.055064 0.173673 0.122 Uiso 1 1 calc R U . . .
H34B H 0.859618 0.177854 0.158934 0.122 Uiso 1 1 calc R U . . .
H34C H 0.982268 0.142306 0.171809 0.122 Uiso 1 1 calc R U . . .
C15 C 0.6015(6) 0.8512(5) -0.0254(5) 0.120(3) Uani 1 1 d . U . . .
H15 H 0.635175 0.881610 -0.001900 0.144 Uiso 1 1 calc R U . . .
C14 C 0.5372(5) 0.9066(5) -0.1010(5) 0.099(2) Uani 1 1 d . U . . .
O7 O 0.9865(6) 0.4044(4) 0.0558(4) 0.159(3) Uani 1 1 d . U . . .
N5 N 0.2679(5) 0.4423(5) 0.2723(4) 0.1075(13) Uani 1 1 d . U . . .
C41 C 0.2445(10) 0.6475(9) 0.0554(7) 0.176(4) Uani 1 1 d D U . . .
H41A H 0.297578 0.599795 0.026683 0.212 Uiso 1 1 calc R U . . .
H41B H 0.175306 0.657770 0.035253 0.212 Uiso 1 1 calc R U . . .
C40 C 0.2696(10) 0.5892(9) 0.1471(7) 0.161(4) Uani 1 1 d . U . . .
H40A H 0.345954 0.560033 0.163223 0.193 Uiso 1 1 calc R U . . .
H40B H 0.231990 0.643255 0.177059 0.193 Uiso 1 1 calc R U . . .
C36 C 0.1220(7) 0.6089(7) 0.3093(6) 0.143(3) Uani 1 1 d . U . . .
H36A H 0.072633 0.581238 0.305938 0.172 Uiso 1 1 calc R U . . .
H36B H 0.114963 0.656291 0.252591 0.172 Uiso 1 1 calc R U . . .
C43 C 0.3882(6) 0.3725(7) 0.2944(6) 0.126(2) Uani 1 1 d . U . . .
H43A H 0.412895 0.327723 0.255680 0.151 Uiso 1 1 calc R U . . .
H43B H 0.418488 0.421087 0.281658 0.151 Uiso 1 1 calc R U . . .
C44 C 0.4354(6) 0.2989(7) 0.3826(7) 0.124(2) Uani 1 1 d . U . . .
H44A H 0.400843 0.254517 0.398727 0.149 Uiso 1 1 calc R U . . .
H44B H 0.419881 0.343057 0.421566 0.149 Uiso 1 1 calc R U . . .
C37 C 0.0862(9) 0.6754(8) 0.3664(7) 0.187(5) Uani 1 1 d D U . . .
H37A H 0.069702 0.634702 0.416077 0.224 Uiso 1 1 calc R U . . .
H37B H 0.147950 0.679251 0.386206 0.224 Uiso 1 1 calc R U . . .
C39 C 0.2477(8) 0.5048(7) 0.1796(7) 0.156(3) Uani 1 1 d . U . . .
H39A H 0.286649 0.450999 0.149696 0.187 Uiso 1 1 calc R U . . .
H39B H 0.171810 0.534360 0.160971 0.187 Uiso 1 1 calc R U . . .
C38 C 0.0016(8) 0.7800(7) 0.3434(7) 0.183(5) Uani 1 1 d D U . . .
H38A H -0.008193 0.808979 0.391310 0.275 Uiso 1 1 calc R U . . .
H38B H 0.016321 0.824677 0.296340 0.275 Uiso 1 1 calc R U . . .
H38C H -0.062599 0.779746 0.326468 0.275 Uiso 1 1 calc R U . . .
C42 C 0.2402(12) 0.7468(10) 0.0282(8) 0.231(7) Uani 1 1 d D U . . .
H42A H 0.222973 0.774498 -0.033120 0.347 Uiso 1 1 calc R U . . .
H42B H 0.185867 0.796930 0.053654 0.347 Uiso 1 1 calc R U . . .
H42C H 0.308791 0.738645 0.045039 0.347 Uiso 1 1 calc R U . . .
C35 C 0.2277(5) 0.5189(5) 0.3280(5) 0.1075(13) Uani 1 1 d . U . . .
H35A H 0.235454 0.474488 0.386148 0.129 Uiso 1 1 calc R U . . .
H35B H 0.276565 0.547742 0.328433 0.129 Uiso 1 1 calc R U . . .
C46 C 0.6019(7) 0.1600(7) 0.4808(7) 0.142(3) Uani 1 1 d . U . . .
H46A H 0.677983 0.114868 0.482607 0.212 Uiso 1 1 calc R U . . .
H46B H 0.589356 0.207234 0.515975 0.212 Uiso 1 1 calc R U . . .
H46C H 0.570284 0.114459 0.501792 0.212 Uiso 1 1 calc R U . . .
C45 C 0.5540(6) 0.2252(7) 0.3935(7) 0.136(3) Uani 1 1 d . U . . .
H45A H 0.568945 0.176593 0.358317 0.164 Uiso 1 1 calc R U . . .
H45B H 0.587991 0.269242 0.372481 0.164 Uiso 1 1 calc R U . . .
C47 C 0.2192(7) 0.3738(6) 0.2847(8) 0.172(4) Uani 1 1 d D U . . .
H47A H 0.223595 0.346375 0.346347 0.207 Uiso 1 1 calc R U . . .
H47B H 0.143350 0.423082 0.263330 0.207 Uiso 1 1 calc R U . . .
C48 C 0.2468(7) 0.2853(7) 0.2546(9) 0.185(5) Uani 1 1 d D U . . .
H48A H 0.324331 0.239375 0.267703 0.222 Uiso 1 1 calc R U . . .
H48B H 0.229571 0.312682 0.192584 0.222 Uiso 1 1 calc R U . . .
C49 C 0.2019(8) 0.2184(9) 0.2832(11) 0.250(7) Uani 1 1 d D U . . .
H49A H 0.125065 0.267700 0.267004 0.299 Uiso 1 1 calc R U . . .
H49B H 0.214161 0.200299 0.345165 0.299 Uiso 1 1 calc R U . . .
C50 C 0.2169(9) 0.1217(8) 0.2691(11) 0.253(8) Uani 1 1 d D U . . .
H50A H 0.170562 0.098938 0.300388 0.379 Uiso 1 1 calc R U . . .
H50B H 0.200031 0.134095 0.208992 0.379 Uiso 1 1 calc R U . . .
H50C H 0.290550 0.065617 0.288403 0.379 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Gd1 O8 74.93(10) . . ?
O13 Gd1 O5 78.95(9) . . ?
O8 Gd1 O5 82.04(10) . . ?
O13 Gd1 O11 74.98(9) . . ?
O8 Gd1 O11 93.11(10) . . ?
O5 Gd1 O11 153.85(9) . . ?
O13 Gd1 O2 75.41(9) . . ?
O8 Gd1 O2 150.31(10) . . ?
O5 Gd1 O2 90.98(9) . . ?
O11 Gd1 O2 80.54(10) . . ?
O13 Gd1 O12 133.15(9) . . ?
O8 Gd1 O12 129.90(9) . . ?
O5 Gd1 O12 135.39(8) . . ?
O11 Gd1 O12 65.84(8) . . ?
O2 Gd1 O12 73.79(9) . . ?
O13 Gd1 O6 135.17(9) . . ?
O8 Gd1 O6 73.44(10) . . ?
O5 Gd1 O6 65.94(8) . . ?
O11 Gd1 O6 137.22(8) . . ?
O2 Gd1 O6 129.55(9) . . ?
O12 Gd1 O6 91.66(9) . . ?
O13 Gd1 O9 124.34(10) . . ?
O8 Gd1 O9 64.67(10) . . ?
O5 Gd1 O9 127.81(9) . . ?
O11 Gd1 O9 70.90(10) . . ?
O2 Gd1 O9 137.00(9) . . ?
O12 Gd1 O9 65.51(9) . . ?
O6 Gd1 O9 66.62(9) . . ?
O13 Gd1 O3 127.54(10) . . ?
O8 Gd1 O3 136.81(11) . . ?
O5 Gd1 O3 69.79(9) . . ?
O11 Gd1 O3 126.13(8) . . ?
O2 Gd1 O3 64.47(9) . . ?
O12 Gd1 O3 65.79(8) . . ?
O6 Gd1 O3 65.50(9) . . ?
O9 Gd1 O3 108.10(10) . . ?
O13 S1 C34 106.3(2) . . ?
O13 S1 C33 105.8(2) . . ?
C34 S1 C33 98.0(3) . . ?
C9 O5 Gd1 120.6(2) . . ?
C1 O2 Gd1 119.6(3) . . ?
C25 O11 Gd1 120.6(2) . . ?
C10 O6 Gd1 117.1(2) . . ?
C26 O12 Gd1 116.9(2) . . ?
C10 N2 C11 127.8(3) . . ?
C2 O3 Gd1 115.1(2) . . ?
C17 O8 Gd1 121.4(3) . . ?
C26 N4 C27 127.5(3) . . ?
C2 N1 C3 128.0(4) . . ?
S1 O13 Gd1 148.08(18) . . ?
C18 O9 Gd1 114.6(2) . . ?
C18 N3 C19 126.7(4) . . ?
C31 C32 C27 120.8(4) . . ?
O3 C2 N1 124.0(4) . . ?
O3 C2 C1 119.4(3) . . ?
N1 C2 C1 116.6(4) . . ?
C4 C3 C8 119.2(4) . . ?
C4 C3 N1 117.6(4) . . ?
C8 C3 N1 123.2(4) . . ?
O6 C10 N2 125.1(3) . . ?
O6 C10 C9 119.1(3) . . ?
N2 C10 C9 115.8(3) . . ?
O1 C1 O2 127.5(5) . . ?
O1 C1 C2 118.8(4) . . ?
O2 C1 C2 113.7(4) . . ?
O4 C9 O5 128.7(4) . . ?
O4 C9 C10 117.7(4) . . ?
O5 C9 C10 113.5(3) . . ?
C32 C27 C28 119.5(4) . . ?
C32 C27 N4 124.0(3) . . ?
C28 C27 N4 116.5(4) . . ?
O10 C25 O11 129.0(4) . . ?
O10 C25 C26 117.8(3) . . ?
O11 C25 C26 113.1(3) . . ?
C7 C8 C3 120.3(5) . . ?
C12 C11 C16 119.0(4) . . ?
C12 C11 N2 118.1(4) . . ?
C16 C11 N2 122.9(4) . . ?
O9 C18 N3 124.5(4) . . ?
O9 C18 C17 118.6(4) . . ?
N3 C18 C17 116.9(4) . . ?
C20 C19 C24 119.5(5) . . ?
C20 C19 N3 117.0(4) . . ?
C24 C19 N3 123.4(4) . . ?
O7 C17 O8 127.3(5) . . ?
O7 C17 C18 118.9(4) . . ?
O8 C17 C18 113.8(4) . . ?
O12 C26 N4 124.3(3) . . ?
O12 C26 C25 119.7(3) . . ?
N4 C26 C25 116.0(3) . . ?
C5 C4 C3 120.8(5) . . ?
C6 C7 C8 118.6(5) . . ?
C23 C24 C19 120.5(5) . . ?
C30 C31 C32 118.7(5) . . ?
C14 C13 C12 119.0(5) . . ?
F1 C6 C7 118.5(6) . . ?
F1 C6 C5 119.6(5) . . ?
C7 C6 C5 121.9(5) . . ?
C11 C12 C13 121.2(5) . . ?
C11 C16 C15 120.1(5) . . ?
C29 C28 C27 119.6(4) . . ?
F3 C22 C21 119.6(6) . . ?
F3 C22 C23 119.2(6) . . ?
C21 C22 C23 121.1(5) . . ?
C22 C21 C20 120.0(5) . . ?
C4 C5 C6 119.1(5) . . ?
C24 C23 C22 119.6(6) . . ?
C31 C30 C29 122.4(4) . . ?
C31 C30 F4 118.4(5) . . ?
C29 C30 F4 119.2(4) . . ?
C19 C20 C21 119.2(5) . . ?
C30 C29 C28 118.9(4) . . ?
C14 C15 C16 119.1(5) . . ?
C15 C14 F2 118.2(6) . . ?
C15 C14 C13 121.5(5) . . ?
F2 C14 C13 120.3(6) . . ?
C47 N5 C39 109.8(8) . . ?
C47 N5 C43 109.8(6) . . ?
C39 N5 C43 105.7(7) . . ?
C47 N5 C35 111.7(6) . . ?
C39 N5 C35 111.1(6) . . ?
C43 N5 C35 108.6(6) . . ?
C42 C41 C40 119.3(11) . . ?
C39 C40 C41 121.0(11) . . ?
C35 C36 C37 118.7(10) . . ?
C44 C43 N5 119.5(7) . . ?
C43 C44 C45 114.1(8) . . ?
C38 C37 C36 123.5(11) . . ?
C40 C39 N5 124.9(10) . . ?
C36 C35 N5 121.0(7) . . ?
C46 C45 C44 114.4(9) . . ?
C48 C47 N5 127.6(9) . . ?
C47 C48 C49 119.8(12) . . ?
C48 C49 C50 133.7(14) . . ?
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
Gd1 O13 2.360(3) . ?
Gd1 O8 2.397(3) . ?
Gd1 O5 2.407(2) . ?
Gd1 O11 2.417(2) . ?
Gd1 O2 2.432(3) . ?
Gd1 O12 2.468(2) . ?
Gd1 O6 2.478(3) . ?
Gd1 O9 2.502(3) . ?
Gd1 O3 2.514(3) . ?
S1 O13 1.493(3) . ?
S1 C34 1.779(6) . ?
S1 C33 1.783(5) . ?
O5 C9 1.259(5) . ?
O2 C1 1.262(5) . ?
O11 C25 1.257(4) . ?
O6 C10 1.227(4) . ?
O12 C26 1.227(4) . ?
N2 C10 1.323(5) . ?
N2 C11 1.425(5) . ?
O3 C2 1.219(5) . ?
O8 C17 1.245(5) . ?
N4 C26 1.332(4) . ?
N4 C27 1.423(5) . ?
N1 C2 1.334(5) . ?
N1 C3 1.412(6) . ?
O9 C18 1.217(5) . ?
N3 C18 1.342(5) . ?
N3 C19 1.413(6) . ?
O10 C25 1.220(4) . ?
O1 C1 1.219(6) . ?
C32 C31 1.367(6) . ?
C32 C27 1.371(6) . ?
O4 C9 1.223(5) . ?
C2 C1 1.532(6) . ?
C3 C4 1.378(6) . ?
C3 C8 1.381(6) . ?
F2 C14 1.349(6) . ?
C10 C9 1.554(5) . ?
F1 C6 1.344(6) . ?
C27 C28 1.386(5) . ?
F4 C30 1.370(5) . ?
C25 C26 1.551(5) . ?
C8 C7 1.377(7) . ?
C11 C12 1.356(6) . ?
C11 C16 1.364(6) . ?
C18 C17 1.532(6) . ?
C19 C20 1.383(6) . ?
C19 C24 1.383(7) . ?
C17 O7 1.223(6) . ?
C4 C5 1.359(7) . ?
F3 C22 1.342(6) . ?
C7 C6 1.366(7) . ?
C24 C23 1.368(7) . ?
C31 C30 1.350(7) . ?
C13 C14 1.354(8) . ?
C13 C12 1.361(7) . ?
C6 C5 1.366(8) . ?
C16 C15 1.382(7) . ?
C28 C29 1.372(6) . ?
C22 C21 1.352(8) . ?
C22 C23 1.370(8) . ?
C21 C20 1.398(8) . ?
C30 C29 1.366(7) . ?
C15 C14 1.342(8) . ?
N5 C47 1.437(9) . ?
N5 C39 1.495(11) . ?
N5 C43 1.505(9) . ?
N5 C35 1.520(8) . ?
C41 C42 1.365(10) . ?
C41 C40 1.462(14) . ?
C40 C39 1.379(11) . ?
C36 C35 1.414(9) . ?
C36 C37 1.435(12) . ?
C43 C44 1.479(12) . ?
C44 C45 1.490(10) . ?
C37 C38 1.367(10) . ?
C46 C45 1.442(12) . ?
C47 C48 1.377(10) . ?
C48 C49 1.387(13) . ?
C49 C50 1.398(8) . ?
