#------------------------------------------------------------------------------
#$Date: 2017-04-04 04:54:39 +0200 (Tue, 04 Apr 2017) $
#$Revision: 194684 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/22/79/7227984.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_7227984
loop_
_publ_author_name
'Martins, Vinícius'
'Camargos-Resende, Jackson A. L.'
'Machado Ronconi, Célia'
_publ_section_title
;
 A series of coordination networks constructed from the rigid ligand
 4,4'-ethynylenedibenzoate: topological diversity, entanglement,
 supramolecular interactions and photophysical properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00306D
_journal_year                    2017
_chemical_formula_moiety         'C48 H32 Gd2 O16'
_chemical_formula_sum            'C48 H32 Gd2 O16'
_chemical_formula_weight         1179.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-03-09 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 132.068(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.067(3)
_cell_length_b                   24.035(3)
_cell_length_c                   26.081(3)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.50
_cell_measurement_wavelength     0.71073
_cell_volume                     16318(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Photon 100 detector'
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57138
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.006
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker, 2008/1) was used for absorption correction. 
wR2(int) was 0.0927 before and 0.0685 after correction. The Ratio 
of minimum to maximum transmission is 0.8418. The λ/2 correction 
factor is 0.0015.
;
_exptl_crystal_colour            transluscent
_exptl_crystal_density_diffrn    0.960
_exptl_crystal_description       plate
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.022
_refine_diff_density_max         6.437
_refine_diff_density_min         -3.646
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       0.00200(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         14827
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_gt           0.1425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1857P)²+1224.0374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3835
_refine_ls_wR_factor_ref         0.4313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9365
_reflns_number_total             14827
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00306d2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        16319(3)
_cod_database_code               7227984
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Gd1 Gd 0.40547(4) 0.23478(4) 0.39978(6) 0.0532(4) Uani 1 1 d . .
Gd2 Gd 0.24023(4) 0.26517(4) 0.26238(5) 0.0515(4) Uani 1 1 d . .
O1W1 O 0.4648(9) 0.2088(11) 0.5173(17) 0.214(19) Uani 1 1 d . .
H111 H 0.480612 0.230228 0.553360 0.321 Uiso 1 1 d R U
H112 H 0.473142 0.174698 0.534060 0.321 Uiso 1 1 d R U
O1W2 O 0.4758(6) 0.2997(11) 0.4582(14) 0.165(13) Uani 1 1 d . .
H121 H 0.499865 0.302374 0.502645 0.247 Uiso 1 1 d R U
H122 H 0.481005 0.322494 0.439464 0.247 Uiso 1 1 d R U
O1W3 O 0.1783(8) 0.2869(9) 0.1383(10) 0.164(13) Uani 1 1 d . .
H131 H 0.168853 0.320082 0.121259 0.246 Uiso 1 1 d R U
H132 H 0.163133 0.263802 0.105619 0.246 Uiso 1 1 d R U
O1W4 O 0.1714(9) 0.1977(11) 0.214(2) 0.29(3) Uani 1 1 d . .
H141 H 0.169477 0.176048 0.242688 0.439 Uiso 1 1 d R U
H142 H 0.146207 0.190928 0.175848 0.439 Uiso 1 1 d R U
O1 O 0.3572(8) 0.1769(7) 0.4092(10) 0.091(5) Uani 1 1 d . .
O2 O 0.2728(8) 0.1917(6) 0.3402(10) 0.092(5) Uani 1 1 d . .
O3 O 0.3432(8) -0.2025(7) 0.7859(8) 0.087(6) Uani 1 1 d . .
O4 O 0.2551(8) -0.1992(6) 0.7144(8) 0.092(6) Uani 1 1 d . .
O5 O 0.3728(7) 0.3103(7) 0.3270(9) 0.088(5) Uani 1 1 d . .
O6 O 0.2858(7) 0.3186(6) 0.2450(8) 0.073(4) Uani 1 1 d . .
O7 O 0.3863(6) 0.7043(6) -0.0487(8) 0.072(4) Uani 1 1 d . .
O8 O 0.3032(7) 0.6955(7) -0.1332(8) 0.076(4) Uani 1 1 d . .
O9 O 0.4409(6) 0.1438(6) 0.4066(8) 0.072(4) Uani 1 1 d . .
O10 O 0.4530(8) 0.2108(9) 0.3670(14) 0.129(9) Uani 1 1 d . .
O11 O 0.6967(6) -0.1494(6) 0.2488(8) 0.073(4) Uani 1 1 d . .
O12 O 0.6991(8) -0.2160(7) 0.3125(13) 0.108(7) Uani 1 1 d . .
C1 C 0.3124(12) 0.1656(9) 0.3845(14) 0.077(5) Uani 1 1 d . .
C2 C 0.3108(10) 0.1208(10) 0.4231(13) 0.075(6) Uani 1 1 d . .
C3 C 0.3019(13) -0.1493(11) 0.6879(15) 0.094(7) Uani 1 1 d . .
C4 C 0.2674(11) 0.1145(11) 0.4133(16) 0.094(9) Uani 1 1 d . .
H4 H 0.238981 0.137093 0.381757 0.113 Uiso 1 1 calc R U
C5 C 0.3493(11) 0.0834(10) 0.4655(14) 0.082(7) Uani 1 1 d . .
H5 H 0.379081 0.087444 0.472879 0.099 Uiso 1 1 calc R U
C6 C 0.2656(12) 0.0747(12) 0.4504(18) 0.107(11) Uani 1 1 d . .
H6 H 0.237229 0.074687 0.446425 0.129 Uiso 1 1 calc R U
C7 C 0.3474(10) 0.0421(10) 0.4965(13) 0.074(6) Uani 1 1 d . .
H7 H 0.373955 0.016279 0.521817 0.089 Uiso 1 1 calc R U
C8 C 0.3020(12) 0.0364(11) 0.4912(17) 0.097(9) Uani 1 1 d . .
C9 C 0.3030(11) -0.0045(9) 0.5302(13) 0.075(7) Uani 1 1 d . .
C10 C 0.3002(13) -0.0384(10) 0.5607(16) 0.093(8) Uani 1 1 d . .
C11 C 0.2535(15) -0.0917(13) 0.5833(17) 0.117(10) Uani 1 1 d . .
H11 H 0.221991 -0.077777 0.543962 0.140 Uiso 1 1 calc R U
C12 C 0.3444(15) -0.0978(11) 0.6580(19) 0.112(9) Uani 1 1 d . .
H12 H 0.374809 -0.088997 0.668691 0.134 Uiso 1 1 calc R U
C13 C 0.2979(14) -0.0773(11) 0.5984(17) 0.098(7) Uani 1 1 d . .
C14 C 0.2561(14) -0.1268(12) 0.6267(15) 0.101(8) Uani 1 1 d . .
H14 H 0.225498 -0.136607 0.615050 0.122 Uiso 1 1 calc R U
C15 C 0.3450(15) -0.1323(13) 0.7023(19) 0.113(9) Uani 1 1 d . .
H15 H 0.376590 -0.143885 0.743516 0.135 Uiso 1 1 calc R U
C16 C 0.3022(11) -0.1878(9) 0.7344(11) 0.065(6) Uani 1 1 d . .
C17 C 0.3310(10) 0.3316(9) 0.2713(13) 0.068(5) Uani 1 1 d . .
C18 C 0.3368(11) 0.3703(10) 0.2338(14) 0.081(7) Uani 1 1 d . .
C19 C 0.2928(13) 0.3925(12) 0.1730(16) 0.108(10) Uani 1 1 d . .
H19 H 0.261010 0.382113 0.157613 0.130 Uiso 1 1 calc R U
C20 C 0.3806(18) 0.388(2) 0.252(3) 0.23(3) Uani 1 1 d . .
H20 H 0.410685 0.373848 0.293314 0.271 Uiso 1 1 calc R U
C21 C 0.2948(15) 0.4317(15) 0.1328(17) 0.127(12) Uani 1 1 d . .
H21 H 0.265506 0.450369 0.095466 0.152 Uiso 1 1 calc R U
C22 C 0.3861(16) 0.4228(19) 0.219(2) 0.170(19) Uani 1 1 d . .
H22 H 0.418042 0.435940 0.237075 0.204 Uiso 1 1 calc R U
C23 C 0.3377(16) 0.4395(13) 0.150(2) 0.116(10) Uani 1 1 d . .
C24 C 0.3483(16) 0.4825(13) 0.117(2) 0.130(13) Uani 1 1 d . .
C25 C 0.3470(15) 0.5138(11) 0.0803(19) 0.111(11) Uani 1 1 d . .
C26 C 0.3449(15) 0.5559(12) 0.0397(19) 0.097(10) Uani 1 1 d . .
C27 C 0.3025(16) 0.5681(12) -0.025(2) 0.110(11) Uani 1 1 d . .
H27 H 0.272513 0.548220 -0.046003 0.132 Uiso 1 1 calc R U
C28 C 0.3908(15) 0.5832(13) 0.0684(17) 0.113(11) Uani 1 1 d . .
H28 H 0.421102 0.573256 0.112198 0.136 Uiso 1 1 calc R U
C29 C 0.3024(12) 0.6094(12) -0.0620(16) 0.093(7) Uani 1 1 d . .
H29 H 0.271625 0.619511 -0.105157 0.111 Uiso 1 1 calc R U
C30 C 0.3916(12) 0.6244(11) 0.0324(12) 0.084(6) Uani 1 1 d . .
H30 H 0.421645 0.644504 0.053735 0.101 Uiso 1 1 calc R U
C31 C 0.3477(10) 0.6362(9) -0.0356(11) 0.071(5) Uani 1 1 d . .
C32 C 0.3480(9) 0.6805(9) -0.0721(10) 0.059(4) Uani 1 1 d . .
C33 C 0.4613(12) 0.1654(12) 0.3848(18) 0.113(11) Uani 1 1 d . .
C34 C 0.4831(12) 0.1202(14) 0.3687(17) 0.111(10) Uani 1 1 d . .
C35 C 0.5058(15) 0.1385(15) 0.343(2) 0.136(14) Uani 1 1 d . .
H35 H 0.503085 0.175927 0.331435 0.163 Uiso 1 1 calc R U
C36 C 0.4863(9) 0.0669(11) 0.3814(11) 0.076(6) Uani 1 1 d . .
H36 H 0.471644 0.054710 0.398633 0.091 Uiso 1 1 calc R U
C37 C 0.5313(15) 0.1040(15) 0.333(2) 0.142(14) Uani 1 1 d . .
H37 H 0.548890 0.118021 0.320426 0.170 Uiso 1 1 calc R U
C38 C 0.5099(10) 0.0260(12) 0.3716(12) 0.088(8) Uani 1 1 d . .
H38 H 0.512120 -0.011156 0.383385 0.105 Uiso 1 1 calc R U
C39 C 0.5302(11) 0.0459(12) 0.3422(15) 0.097(9) Uani 1 1 d . .
C40 C 0.5599(11) 0.0114(13) 0.3353(14) 0.101(10) Uani 1 1 d . .
C41 C 0.5795(11) -0.0220(14) 0.3255(16) 0.114(11) Uani 1 1 d . .
C42 C 0.6035(10) -0.0604(12) 0.3116(14) 0.088(8) Uani 1 1 d . .
C43 C 0.6218(11) -0.1104(12) 0.3444(16) 0.097(10) Uani 1 1 d . .
H43 H 0.615341 -0.122062 0.371997 0.117 Uiso 1 1 calc R U
C44 C 0.6169(11) -0.0412(12) 0.2737(15) 0.092(9) Uani 1 1 d . .
H44 H 0.609530 -0.004826 0.257324 0.110 Uiso 1 1 calc R U
C45 C 0.6505(11) -0.1448(12) 0.3369(17) 0.103(10) Uani 1 1 d . .
H45 H 0.663539 -0.178848 0.359397 0.123 Uiso 1 1 calc R U
C46 C 0.6408(11) -0.0771(11) 0.2616(15) 0.093(9) Uani 1 1 d . .
H46 H 0.644391 -0.067331 0.230513 0.111 Uiso 1 1 calc R U
C47 C 0.6586(10) -0.1255(10) 0.2944(15) 0.079(7) Uani 1 1 d . .
C48 C 0.6854(12) -0.1686(11) 0.2821(17) 0.095(9) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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
O5 Gd1 O1 124.3(7) . .
O5 Gd1 O3 71.9(7) . 6
O1 Gd1 O3 79.0(7) . 6
O5 Gd1 O1W1 143.0(8) . .
O1 Gd1 O1W1 77.0(9) . .
O3 Gd1 O1W1 145.1(7) 6 .
O5 Gd1 O7 78.8(6) . 6_566
O1 Gd1 O7 78.9(6) . 6_566
O3 Gd1 O7 123.1(6) 6 6_566
O1W1 Gd1 O7 76.4(6) . 6_566
O5 Gd1 O10 88.7(5) . .
O1 Gd1 O10 128.5(7) . .
O3 Gd1 O10 75.5(8) 6 .
O1W1 Gd1 O10 100.4(9) . .
O7 Gd1 O10 151.6(8) 6_566 .
O5 Gd1 O1W2 75.2(8) . .
O1 Gd1 O1W2 146.0(9) . .
O3 Gd1 O1W2 134.9(9) 6 .
O1W1 Gd1 O1W2 73.2(10) . .
O7 Gd1 O1W2 78.4(8) 6_566 .
O10 Gd1 O1W2 73.8(10) . .
O5 Gd1 O9 135.2(5) . .
O1 Gd1 O9 80.1(5) . .
O3 Gd1 O9 78.2(6) 6 .
O1W1 Gd1 O9 73.0(6) . .
O7 Gd1 O9 146.0(5) 6_566 .
O10 Gd1 O9 51.3(5) . .
O1W2 Gd1 O9 106.1(7) . .
O5 Gd1 C33 111.4(6) . .
O1 Gd1 C33 106.6(8) . .
O3 Gd1 C33 76.7(9) 6 .
O1W1 Gd1 C33 86.1(8) . .
O7 Gd1 C33 160.2(9) 6_566 .
O10 Gd1 C33 24.0(6) . .
O1W2 Gd1 C33 87.7(10) . .
O9 Gd1 C33 27.4(6) . .
O8 Gd2 O4 123.5(7) 6_566 6
O8 Gd2 O6 76.1(6) 6_566 .
O4 Gd2 O6 80.7(7) 6 .
O8 Gd2 O2 75.8(7) 6_566 .
O4 Gd2 O2 78.0(5) 6 .
O6 Gd2 O2 126.1(6) . .
O8 Gd2 O11 80.4(6) 6_566 3_455
O4 Gd2 O11 148.7(5) 6 3_455
O6 Gd2 O11 87.2(5) . 3_455
O2 Gd2 O11 131.1(5) . 3_455
O8 Gd2 O1W4 136.9(14) 6_566 .
O4 Gd2 O1W4 76.3(11) 6 .
O6 Gd2 O1W4 146.8(14) . .
O2 Gd2 O1W4 71.8(11) . .
O11 Gd2 O1W4 100.3(7) 3_455 .
O8 Gd2 O1W3 141.6(7) 6_566 .
O4 Gd2 O1W3 75.6(7) 6 .
O6 Gd2 O1W3 75.0(8) . .
O2 Gd2 O1W3 142.4(7) . .
O11 Gd2 O1W3 73.5(7) 3_455 .
O1W4 Gd2 O1W3 76.3(14) . .
O8 Gd2 O12 74.9(7) 6_566 3_455
O4 Gd2 O12 144.8(7) 6 3_455
O6 Gd2 O12 134.5(6) . 3_455
O2 Gd2 O12 78.7(5) . 3_455
O11 Gd2 O12 54.0(5) 3_455 3_455
O1W4 Gd2 O12 71.5(13) . 3_455
O1W3 Gd2 O12 109.5(9) . 3_455
O8 Gd2 C48 77.2(8) 6_566 3_455
O4 Gd2 C48 158.8(9) 6 3_455
O6 Gd2 C48 111.7(7) . 3_455
O2 Gd2 C48 105.5(7) . 3_455
O11 Gd2 C48 26.7(6) 3_455 3_455
O1W4 Gd2 C48 84.9(11) . 3_455
O1W3 Gd2 C48 90.7(9) . 3_455
O12 Gd2 C48 27.3(6) 3_455 3_455
Gd1 O1W1 H111 127.9 . .
Gd1 O1W1 H112 126.9 . .
H111 O1W1 H112 104.8 . .
Gd1 O1W2 H121 124.2 . .
Gd1 O1W2 H122 126.1 . .
H121 O1W2 H122 109.7 . .
Gd2 O1W3 H131 124.7 . .
Gd2 O1W3 H132 126.4 . .
H131 O1W3 H132 108.9 . .
Gd2 O1W4 H141 121.3 . .
Gd2 O1W4 H142 133.0 . .
H141 O1W4 H142 105.3 . .
C1 O1 Gd1 144.9(16) . .
C1 O2 Gd2 142.4(16) . .
C16 O3 Gd1 157.8(16) . 6_556
C16 O4 Gd2 125.6(15) . 6_556
C17 O5 Gd1 143.4(16) . .
C17 O6 Gd2 143.3(13) . .
C32 O7 Gd1 131.3(14) . 6_565
C32 O8 Gd2 165.3(13) . 6_565
C33 O9 Gd1 90.6(13) . .
C33 O10 Gd1 97.5(15) . .
C48 O11 Gd2 92.7(13) . 3_545
C48 O12 Gd2 87.0(13) . 3_545
O2 C1 O1 127(2) . .
O2 C1 C2 118(2) . .
O1 C1 C2 114(2) . .
C5 C2 C4 117(2) . .
C5 C2 C1 124(2) . .
C4 C2 C1 119(2) . .
C15 C3 C14 114(2) . .
C15 C3 C16 124(3) . .
C14 C3 C16 122(3) . .
C2 C4 C6 120(2) . .
C2 C4 H4 119.8 . .
C6 C4 H4 119.8 . .
C7 C5 C2 124(2) . .
C7 C5 H5 117.8 . .
C2 C5 H5 117.8 . .
C8 C6 C4 124(2) . .
C8 C6 H6 117.8 . .
C4 C6 H6 117.8 . .
C5 C7 C8 120(2) . .
C5 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C6 C8 C9 128(2) . .
C6 C8 C7 113(2) . .
C9 C8 C7 119(2) . .
C10 C9 C8 175(3) . .
C9 C10 C13 178(4) . .
C14 C11 C13 119(3) . .
C14 C11 H11 120.5 . .
C13 C11 H11 120.5 . .
C13 C12 C15 119(3) . .
C13 C12 H12 120.3 . .
C15 C12 H12 120.3 . .
C11 C13 C12 119(3) . .
C11 C13 C10 124(3) . .
C12 C13 C10 117(3) . .
C11 C14 C3 125(3) . .
C11 C14 H14 117.6 . .
C3 C14 H14 117.6 . .
C3 C15 C12 123(3) . .
C3 C15 H15 118.4 . .
C12 C15 H15 118.4 . .
O3 C16 O4 127.0(18) . .
O3 C16 C3 116(2) . .
O4 C16 C3 117(2) . .
O6 C17 O5 125.0(17) . .
O6 C17 C18 118(2) . .
O5 C17 C18 116(2) . .
C20 C18 C19 115(2) . .
C20 C18 C17 127(3) . .
C19 C18 C17 118(2) . .
C18 C19 C21 122(3) . .
C18 C19 H19 119.2 . .
C21 C19 H19 119.2 . .
C22 C20 C18 128(4) . .
C22 C20 H20 116.1 . .
C18 C20 H20 116.1 . .
C23 C21 C19 118(3) . .
C23 C21 H21 121.2 . .
C19 C21 H21 121.2 . .
C20 C22 C23 115(4) . .
C20 C22 H22 122.7 . .
C23 C22 H22 122.7 . .
C21 C23 C22 121(3) . .
C21 C23 C24 125(3) . .
C22 C23 C24 110(3) . .
C25 C24 C23 168(5) . .
C24 C25 C26 174(3) . .
C27 C26 C28 118(3) . .
C27 C26 C25 124(3) . .
C28 C26 C25 118(3) . .
C26 C27 C29 121(3) . .
C26 C27 H27 119.3 . .
C29 C27 H27 119.3 . .
C30 C28 C26 121(3) . .
C30 C28 H28 119.6 . .
C26 C28 H28 119.6 . .
C27 C29 C31 121(3) . .
C27 C29 H29 119.4 . .
C31 C29 H29 119.4 . .
C28 C30 C31 120(3) . .
C28 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C30 C31 C29 117(2) . .
C30 C31 C32 120(2) . .
C29 C31 C32 122(2) . .
O7 C32 O8 120.3(18) . .
O7 C32 C31 122(2) . .
O8 C32 C31 118(2) . .
O10 C33 O9 120(2) . .
O10 C33 C34 127(2) . .
O9 C33 C34 111(2) . .
O10 C33 Gd1 58.5(13) . .
O9 C33 Gd1 62.0(10) . .
C34 C33 Gd1 169(3) . .
C36 C34 C35 116(2) . .
C36 C34 C33 127(2) . .
C35 C34 C33 117(3) . .
C37 C35 C34 123(3) . .
C37 C35 H35 118.3 . .
C34 C35 H35 118.3 . .
C34 C36 C38 127(2) . .
C34 C36 H36 116.6 . .
C38 C36 H36 116.6 . .
C35 C37 C39 118(3) . .
C35 C37 H37 121.1 . .
C39 C37 H37 121.1 . .
C36 C38 C39 115(2) . .
C36 C38 H38 122.5 . .
C39 C38 H38 122.5 . .
C37 C39 C38 120(2) . .
C37 C39 C40 116(2) . .
C38 C39 C40 122(2) . .
C41 C40 C39 172(4) . .
C40 C41 C42 177(3) . .
C43 C42 C44 119.1(19) . .
C43 C42 C41 121(2) . .
C44 C42 C41 119(2) . .
C42 C43 C45 121(2) . .
C42 C43 H43 119.7 . .
C45 C43 H43 119.7 . .
C46 C44 C42 119(2) . .
C46 C44 H44 120.4 . .
C42 C44 H44 120.4 . .
C47 C45 C43 117(2) . .
C47 C45 H45 121.3 . .
C43 C45 H45 121.3 . .
C47 C46 C44 120(2) . .
C47 C46 H46 120.1 . .
C44 C46 H46 120.1 . .
C46 C47 C45 123(2) . .
C46 C47 C48 122(2) . .
C45 C47 C48 114(2) . .
O11 C48 O12 126(2) . .
O11 C48 C47 114(2) . .
O12 C48 C47 119(2) . .
O11 C48 Gd2 60.6(10) . 3_545
O12 C48 Gd2 65.7(11) . 3_545
C47 C48 Gd2 173.1(19) . 3_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O5 2.301(14) .
Gd1 O1 2.326(17) .
Gd1 O3 2.344(17) 6
Gd1 O1W1 2.36(4) .
Gd1 O7 2.369(14) 6_566
Gd1 O10 2.399(19) .
Gd1 O1W2 2.41(2) .
Gd1 O9 2.463(13) .
Gd1 C33 2.79(2) .
Gd2 O8 2.263(16) 6_566
Gd2 O4 2.286(14) 6
Gd2 O6 2.320(14) .
Gd2 O2 2.331(15) .
Gd2 O11 2.439(13) 3_455
Gd2 O1W4 2.44(3) .
Gd2 O1W3 2.458(18) .
Gd2 O12 2.553(15) 3_455
Gd2 C48 2.80(2) 3_455
O1W1 H111 0.8709 .
O1W1 H112 0.8807 .
O1W2 H121 0.8647 .
O1W2 H122 0.8329 .
O1W3 H131 0.8640 .
O1W3 H132 0.8425 .
O1W4 H141 0.9572 .
O1W4 H142 0.7832 .
O1 C1 1.27(3) .
O2 C1 1.23(3) .
O3 C16 1.19(3) .
O4 C16 1.39(3) .
O5 C17 1.29(3) .
O6 C17 1.27(3) .
O7 C32 1.19(2) .
O8 C32 1.34(3) .
O9 C33 1.28(3) .
O10 C33 1.14(3) .
O11 C48 1.26(3) .
O12 C48 1.28(3) .
C1 C2 1.50(3) .
C2 C5 1.36(3) .
C2 C4 1.37(3) .
C3 C15 1.35(4) .
C3 C14 1.41(4) .
C3 C16 1.52(3) .
C4 C6 1.39(3) .
C4 H4 0.9300 .
C5 C7 1.31(3) .
C5 H5 0.9300 .
C6 C8 1.34(3) .
C6 H6 0.9300 .
C7 C8 1.51(3) .
C7 H7 0.9300 .
C8 C9 1.40(3) .
C9 C10 1.19(3) .
C10 C13 1.40(3) .
C11 C14 1.37(3) .
C11 C13 1.37(4) .
C11 H11 0.9300 .
C12 C13 1.39(4) .
C12 C15 1.41(3) .
C12 H12 0.9300 .
C14 H14 0.9300 .
C15 H15 0.9300 .
C17 C18 1.46(2) .
C18 C20 1.33(4) .
C18 C19 1.38(4) .
C19 C21 1.45(3) .
C19 H19 0.9300 .
C20 C22 1.31(4) .
C20 H20 0.9300 .
C21 C23 1.26(5) .
C21 H21 0.9300 .
C22 C23 1.48(5) .
C22 H22 0.9300 .
C23 C24 1.55(4) .
C24 C25 1.19(3) .
C25 C26 1.43(3) .
C26 C27 1.34(5) .
C26 C28 1.40(5) .
C27 C29 1.38(3) .
C27 H27 0.9300 .
C28 C30 1.38(3) .
C28 H28 0.9300 .
C29 C31 1.40(3) .
C29 H29 0.9300 .
C30 C31 1.39(3) .
C30 H30 0.9300 .
C31 C32 1.43(3) .
C33 C34 1.54(3) .
C34 C36 1.31(4) .
C34 C35 1.42(4) .
C35 C37 1.36(3) .
C35 H35 0.9300 .
C36 C38 1.41(3) .
C36 H36 0.9300 .
C37 C39 1.42(4) .
C37 H37 0.9300 .
C38 C39 1.43(3) .
C38 H38 0.9300 .
C39 C40 1.43(3) .
C40 C41 1.19(3) .
C41 C42 1.45(3) .
C42 C43 1.36(3) .
C42 C44 1.43(3) .
C43 C45 1.42(3) .
C43 H43 0.9300 .
C44 C46 1.38(3) .
C44 H44 0.9300 .
C45 C47 1.39(3) .
C45 H45 0.9300 .
C46 C47 1.33(3) .
C46 H46 0.9300 .
C47 C48 1.57(3) .
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
Gd2 O2 C1 O1 8(4) .
Gd2 O2 C1 C2 176.8(17) .
Gd1 O1 C1 O2 -7(4) .
Gd1 O1 C1 C2 -176.2(17) .
O2 C1 C2 C5 169(3) .
O1 C1 C2 C5 -20(4) .
O2 C1 C2 C4 -7(4) .
O1 C1 C2 C4 164(2) .
C5 C2 C4 C6 6(5) .
C1 C2 C4 C6 -178(3) .
C4 C2 C5 C7 1(4) .
C1 C2 C5 C7 -176(3) .
C2 C4 C6 C8 -8(6) .
C2 C5 C7 C8 -5(4) .
C4 C6 C8 C9 180(3) .
C4 C6 C8 C7 3(5) .
C5 C7 C8 C6 3(4) .
C5 C7 C8 C9 -174(3) .
C14 C11 C13 C12 -1(5) .
C14 C11 C13 C10 -175(3) .
C15 C12 C13 C11 -1(5) .
C15 C12 C13 C10 173(3) .
C13 C11 C14 C3 1(5) .
C15 C3 C14 C11 1(5) .
C16 C3 C14 C11 179(3) .
C14 C3 C15 C12 -4(5) .
C16 C3 C15 C12 178(3) .
C13 C12 C15 C3 4(5) .
Gd1 O3 C16 O4 -21(6) 6_556
Gd1 O3 C16 C3 155(3) 6_556
Gd2 O4 C16 O3 -14(3) 6_556
Gd2 O4 C16 C3 169.9(15) 6_556
C15 C3 C16 O3 1(4) .
C14 C3 C16 O3 -177(3) .
C15 C3 C16 O4 177(3) .
C14 C3 C16 O4 -1(4) .
Gd2 O6 C17 O5 4(4) .
Gd2 O6 C17 C18 179.5(17) .
Gd1 O5 C17 O6 21(4) .
Gd1 O5 C17 C18 -154.7(19) .
O6 C17 C18 C20 -179(4) .
O5 C17 C18 C20 -3(5) .
O6 C17 C18 C19 3(4) .
O5 C17 C18 C19 178(3) .
C20 C18 C19 C21 1(5) .
C17 C18 C19 C21 179(3) .
C19 C18 C20 C22 -1(8) .
C17 C18 C20 C22 -180(5) .
C18 C19 C21 C23 9(6) .
C18 C20 C22 C23 -6(9) .
C19 C21 C23 C22 -17(6) .
C19 C21 C23 C24 -176(3) .
C20 C22 C23 C21 16(7) .
C20 C22 C23 C24 178(4) .
C21 C23 C24 C25 -28(17) .
C22 C23 C24 C25 171(14) .
C28 C26 C27 C29 -5(5) .
C25 C26 C27 C29 179(3) .
C27 C26 C28 C30 5(5) .
C25 C26 C28 C30 -180(3) .
C26 C27 C29 C31 7(4) .
C26 C28 C30 C31 -6(4) .
C28 C30 C31 C29 7(4) .
C28 C30 C31 C32 178(2) .
C27 C29 C31 C30 -8(4) .
C27 C29 C31 C32 -178(2) .
Gd1 O7 C32 O8 -16(3) 6_565
Gd1 O7 C32 C31 166.1(15) 6_565
Gd2 O8 C32 O7 9(7) 6_565
Gd2 O8 C32 C31 -173(5) 6_565
C30 C31 C32 O7 8(3) .
C29 C31 C32 O7 178(2) .
C30 C31 C32 O8 -170(2) .
C29 C31 C32 O8 0(3) .
Gd1 O10 C33 O9 6(4) .
Gd1 O10 C33 C34 169(3) .
Gd1 O9 C33 O10 -6(4) .
Gd1 O9 C33 C34 -171(3) .
O10 C33 C34 C36 -171(4) .
O9 C33 C34 C36 -7(5) .
Gd1 C33 C34 C36 -55(11) .
O10 C33 C34 C35 15(6) .
O9 C33 C34 C35 179(3) .
Gd1 C33 C34 C35 131(8) .
C36 C34 C35 C37 -2(6) .
C33 C34 C35 C37 173(4) .
C35 C34 C36 C38 0(5) .
C33 C34 C36 C38 -175(3) .
C34 C35 C37 C39 7(7) .
C34 C36 C38 C39 -3(5) .
C35 C37 C39 C38 -10(6) .
C35 C37 C39 C40 -177(3) .
C36 C38 C39 C37 8(5) .
C36 C38 C39 C40 173(3) .
C44 C42 C43 C45 -5(5) .
C41 C42 C43 C45 -172(3) .
C43 C42 C44 C46 11(5) .
C41 C42 C44 C46 178(3) .
C42 C43 C45 C47 -1(5) .
C42 C44 C46 C47 -11(5) .
C44 C46 C47 C45 6(5) .
C44 C46 C47 C48 179(3) .
C43 C45 C47 C46 0(5) .
C43 C45 C47 C48 -173(3) .
Gd2 O11 C48 O12 4(4) 3_545
Gd2 O11 C48 C47 175(2) 3_545
Gd2 O12 C48 O11 -4(4) 3_545
Gd2 O12 C48 C47 -175(3) 3_545
C46 C47 C48 O11 12(5) .
C45 C47 C48 O11 -174(3) .
C46 C47 C48 O12 -176(3) .
C45 C47 C48 O12 -2(4) .
