#------------------------------------------------------------------------------
#$Date: 2019-01-29 04:57:35 +0200 (Tue, 29 Jan 2019) $
#$Revision: 213365 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/22/7232239.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_7232239
loop_
_publ_author_name
'Zhang, Hang'
'Wang, Jia-Chen'
'Jiang, Wei'
'Zhao, Si-Si'
_publ_section_title
;
 Three resorcin[4]arene-based lanthanide-coordination polymers with
 multifunctional photoluminescence sensing properties
;
_journal_issue                   7
_journal_name_full               'RSC Advances'
_journal_page_first              3647
_journal_paper_doi               10.1039/C8RA09777A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C66 H94 Gd2 N O33'
_chemical_formula_sum            'C66 H94 Gd2 N O33'
_chemical_formula_weight         1743.92
_chemical_name_common            Resorcin[4]arene-Gd
_chemical_name_systematic        3
_chemical_properties_physical    Light-sensitive
_space_group_IT_number           2
_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
_audit_update_record
;
2017-10-22 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                97.762(5)
_cell_angle_beta                 92.518(5)
_cell_angle_gamma                98.243(5)
_cell_formula_units_Z            2
_cell_length_a                   11.573(5)
_cell_length_b                   14.796(5)
_cell_length_c                   22.058(5)
_cell_measurement_reflns_used    2768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2386
_cell_measurement_theta_min      2.8605
_cell_volume                     3696(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_av_sigmaI/netI    0.3411
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26325
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1778
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.167
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         16646
_refine_ls_number_restraints     470
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.2834
_refine_ls_R_factor_gt           0.1594
_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)+(0.0001P)²+115.6673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2768
_refine_ls_wR_factor_ref         0.3434
_reflns_number_gt                6488
_reflns_number_total             16646
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c8ra09777a2.cif
_cod_data_source_block           Compound-3
_cod_database_code               7232239
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
Gd1 Gd -0.19771(8) 0.34153(7) 0.52577(6) 0.0269(3) Uani 1 1 d .
Gd2 Gd 0.27193(9) 0.26641(7) 0.63614(6) 0.0312(3) Uani 1 1 d .
C1 C -0.100(2) 0.4058(15) 0.7533(11) 0.040(6) Uani 1 1 d U
H1 H -0.0555 0.3592 0.7426 0.047 Uiso 1 1 calc R
C2 C -0.0449(19) 0.4964(14) 0.7697(11) 0.034(5) Uani 1 1 d U
C3 C -0.1097(19) 0.5659(14) 0.7857(11) 0.032(5) Uani 1 1 d U
C4 C -0.2307(18) 0.5407(13) 0.7868(11) 0.032(5) Uani 1 1 d .
H4 H -0.2748 0.5877 0.7972 0.038 Uiso 1 1 calc R
C5 C -0.2880(17) 0.4547(15) 0.7741(11) 0.032(5) Uani 1 1 d .
C6 C -0.2084(16) 0.3863(12) 0.7528(9) 0.021(4) Uani 1 1 d U
C7 C 0.1732(19) 0.3915(14) 0.7225(11) 0.032(5) Uani 1 1 d U
C8 C 0.1453(17) 0.4564(18) 0.7774(10) 0.041(6) Uani 1 1 d .
H8A H 0.1080 0.4193 0.8061 0.049 Uiso 1 1 calc R
H8B H 0.2187 0.4890 0.7974 0.049 Uiso 1 1 calc R
C9 C -0.1627(17) 0.2451(13) 0.6521(9) 0.022(4) Uani 1 1 d U
C10 C -0.2099(19) 0.2288(14) 0.7134(11) 0.036(5) Uani 1 1 d U
H10A H -0.2590 0.1690 0.7082 0.043 Uiso 1 1 calc R
H10B H -0.1447 0.2266 0.7420 0.043 Uiso 1 1 calc R
C11 C -0.1503(18) 0.7880(14) 0.6678(11) 0.031(5) Uani 1 1 d U
H11 H -0.1460 0.7817 0.6254 0.038 Uiso 1 1 calc R
C12 C -0.1138(19) 0.7259(14) 0.7002(11) 0.034(5) Uani 1 1 d U
C13 C -0.1138(17) 0.7306(12) 0.7662(10) 0.023(4) Uani 1 1 d U
C14 C -0.1611(16) 0.8061(12) 0.7933(11) 0.029(5) Uani 1 1 d .
H14 H -0.1637 0.8143 0.8357 0.035 Uiso 1 1 calc R
C15 C -0.2063(15) 0.8723(12) 0.7606(9) 0.019(4) Uani 1 1 d U
C16 C -0.195(2) 0.8629(15) 0.6994(11) 0.037(5) Uani 1 1 d U
C17 C -0.1868(19) 0.5642(15) 0.5777(11) 0.036(5) Uani 1 1 d U
C18 C -0.156(2) 0.5712(15) 0.6436(11) 0.040(6) Uani 1 1 d U
H18A H -0.2267 0.5737 0.6654 0.048 Uiso 1 1 calc R
H18B H -0.1259 0.5155 0.6511 0.048 Uiso 1 1 calc R
C19 C -0.1585(19) 0.9658(14) 0.6254(11) 0.034(5) Uani 1 1 d U
H19A H -0.1687 1.0298 0.6258 0.040 Uiso 1 1 calc R
H19B H -0.0790 0.9652 0.6411 0.040 Uiso 1 1 calc R
C20 C -0.171(2) 0.9230(15) 0.5649(11) 0.036(5) Uani 1 1 d U
C21 C -0.6169(16) 0.5324(12) 0.6796(10) 0.024(4) Uani 1 1 d U
H21 H -0.6487 0.5191 0.6394 0.028 Uiso 1 1 calc R
C22 C -0.5492(17) 0.4771(13) 0.7016(10) 0.027(4) Uani 1 1 d U
C23 C -0.4920(18) 0.4971(13) 0.7603(10) 0.029(5) Uani 1 1 d U
C24 C -0.5107(16) 0.5754(12) 0.7951(9) 0.022(4) Uani 1 1 d U
H24 H -0.4723 0.5909 0.8339 0.026 Uiso 1 1 calc R
C25 C -0.5850(17) 0.6344(13) 0.7759(10) 0.026(4) Uani 1 1 d U
C26 C -0.6393(16) 0.6095(12) 0.7171(10) 0.023(4) Uani 1 1 d .
C27 C -0.4439(19) 0.3915(14) 0.6293(11) 0.036(5) Uani 1 1 d U
C28 C -0.4751(19) 0.3201(14) 0.5774(11) 0.032(5) Uani 1 1 d U
C29 C -0.8101(15) 0.6314(14) 0.6604(11) 0.031(5) Uani 1 1 d .
H29A H -0.8719 0.6679 0.6696 0.037 Uiso 1 1 calc R
H29B H -0.8361 0.5701 0.6702 0.037 Uiso 1 1 calc R
C30 C -0.7941(17) 0.6239(13) 0.5942(10) 0.023(4) Uani 1 1 d U
C31 C -0.5938(17) 0.9538(13) 0.7726(10) 0.028(4) Uani 1 1 d U
H31 H -0.6450 0.9948 0.7653 0.033 Uiso 1 1 calc R
C32 C -0.469(2) 0.9806(15) 0.7738(12) 0.042(6) Uani 1 1 d .
C33 C -0.3955(18) 0.9214(14) 0.7848(10) 0.030(5) Uani 1 1 d U
C34 C -0.4475(18) 0.8342(14) 0.7978(10) 0.031(5) Uani 1 1 d U
H34 H -0.3985 0.7927 0.8072 0.037 Uiso 1 1 calc R
C35 C -0.5686(17) 0.8068(13) 0.7974(10) 0.026(4) Uani 1 1 d U
C36 C -0.633(2) 0.869(2) 0.7822(15) 0.061(7) Uani 1 1 d U
C37 C -0.553(2) 1.1364(15) 0.7004(12) 0.035(5) Uani 1 1 d U
C38 C -0.4934(17) 1.1390(13) 0.7615(10) 0.026(4) Uani 1 1 d U
H38A H -0.4454 1.1988 0.7728 0.031 Uiso 1 1 calc R
H38B H -0.5519 1.1328 0.7914 0.031 Uiso 1 1 calc R
C39 C -0.853(3) 0.934(2) 0.7219(17) 0.070(9) Uani 1 1 d U
C40 C -0.830(2) 0.9067(16) 0.7850(12) 0.047(6) Uani 1 1 d U
H40A H -0.7961 0.9614 0.8130 0.057 Uiso 1 1 calc R
H40B H -0.9039 0.8829 0.8000 0.057 Uiso 1 1 calc R
C41 C -0.0513(17) 0.6697(12) 0.8005(9) 0.022(4) Uani 1 1 d U
H41 H 0.0275 0.6729 0.7857 0.027 Uiso 1 1 calc R
C42 C -0.0365(17) 0.6981(14) 0.8681(10) 0.029(5) Uani 1 1 d .
H42A H -0.1129 0.6921 0.8848 0.034 Uiso 1 1 calc R
H42B H -0.0023 0.7627 0.8764 0.034 Uiso 1 1 calc R
C43 C 0.040(2) 0.6423(18) 0.9005(14) 0.059(8) Uani 1 1 d .
H43A H 0.0060 0.5777 0.8923 0.071 Uiso 1 1 calc R
H43B H 0.1166 0.6487 0.8842 0.071 Uiso 1 1 calc R
C44 C 0.052(3) 0.672(2) 0.9680(13) 0.071(10) Uani 1 1 d .
H44A H -0.0247 0.6666 0.9839 0.086 Uiso 1 1 calc R
H44B H 0.0864 0.7370 0.9759 0.086 Uiso 1 1 calc R
C45 C 0.128(3) 0.618(3) 1.0025(16) 0.092(12) Uani 1 1 d .
H45A H 0.1020 0.5527 0.9883 0.110 Uiso 1 1 calc R
H45B H 0.2076 0.6322 0.9914 0.110 Uiso 1 1 calc R
C46 C 0.127(4) 0.632(3) 1.069(3) 0.151(17) Uani 1 1 d U
H46A H 0.1777 0.5941 1.0853 0.226 Uiso 1 1 calc R
H46B H 0.0493 0.6160 1.0806 0.226 Uiso 1 1 calc R
H46C H 0.1553 0.6958 1.0837 0.226 Uiso 1 1 calc R
C47 C -0.2661(16) 0.9500(13) 0.7903(10) 0.024(4) Uani 1 1 d U
H47 H -0.2478 1.0028 0.7681 0.029 Uiso 1 1 calc R
C48 C -0.221(2) 0.9812(18) 0.8591(13) 0.055(7) Uani 1 1 d U
H48A H -0.2710 1.0219 0.8791 0.067 Uiso 1 1 calc R
H48B H -0.2235 0.9278 0.8803 0.067 Uiso 1 1 calc R
C49 C -0.097(3) 1.031(3) 0.8622(19) 0.102(10) Uani 1 1 d DU
H49A H -0.0502 0.9941 0.8365 0.123 Uiso 1 1 calc R
H49B H -0.0967 1.0892 0.8463 0.123 Uiso 1 1 calc R
C50 C -0.042(4) 1.050(4) 0.9266(17) 0.183(13) Uani 1 1 d DU
H50A H -0.0506 0.9925 0.9440 0.220 Uiso 1 1 calc R
H50B H -0.0838 1.0924 0.9512 0.220 Uiso 1 1 calc R
C51 C 0.085(4) 1.090(4) 0.929(3) 0.250(17) Uani 1 1 d DU
H51A H 0.1089 1.1234 0.9696 0.300 Uiso 1 1 calc R
H51B H 0.1316 1.0398 0.9220 0.300 Uiso 1 1 calc R
C52 C 0.110(5) 1.153(5) 0.882(4) 0.325(17) Uani 1 1 d DU
H52A H 0.1918 1.1777 0.8847 0.488 Uiso 1 1 calc R
H52B H 0.0653 1.2033 0.8890 0.488 Uiso 1 1 calc R
H52C H 0.0884 1.1199 0.8416 0.488 Uiso 1 1 calc R
C53 C -0.4206(16) 0.4268(15) 0.7822(12) 0.039(6) Uani 1 1 d .
H53 H -0.4468 0.3670 0.7569 0.047 Uiso 1 1 calc R
C54 C -0.4350(19) 0.4147(15) 0.8489(11) 0.037(5) Uani 1 1 d U
H54A H -0.3859 0.3706 0.8597 0.044 Uiso 1 1 calc R
H54B H -0.4072 0.4732 0.8744 0.044 Uiso 1 1 calc R
C55 C -0.558(3) 0.382(2) 0.8637(15) 0.065(8) Uani 1 1 d U
H55A H -0.6099 0.4217 0.8486 0.078 Uiso 1 1 calc R
H55B H -0.5833 0.3200 0.8429 0.078 Uiso 1 1 calc R
C56 C -0.568(3) 0.384(3) 0.931(2) 0.105(10) Uani 1 1 d DU
H56A H -0.5284 0.4426 0.9522 0.126 Uiso 1 1 calc R
H56B H -0.5290 0.3357 0.9444 0.126 Uiso 1 1 calc R
C57 C -0.693(3) 0.370(4) 0.949(2) 0.159(15) Uani 1 1 d DU
H57A H -0.7331 0.3131 0.9259 0.191 Uiso 1 1 calc R
H57B H -0.7307 0.4201 0.9366 0.191 Uiso 1 1 calc R
C58 C -0.705(4) 0.368(4) 1.016(2) 0.18(3) Uani 1 1 d D
H58A H -0.7868 0.3589 1.0237 0.274 Uiso 1 1 calc R
H58B H -0.6674 0.4248 1.0388 0.274 Uiso 1 1 calc R
H58C H -0.6698 0.3176 1.0281 0.274 Uiso 1 1 calc R
C59 C -0.6138(18) 0.7193(12) 0.8173(10) 0.028(5) Uani 1 1 d .
H59 H -0.6992 0.7149 0.8133 0.034 Uiso 1 1 calc R
C60 C -0.584(2) 0.7186(17) 0.8841(11) 0.045(6) Uani 1 1 d U
H60A H -0.4997 0.7291 0.8919 0.055 Uiso 1 1 calc R
H60B H -0.6139 0.6588 0.8952 0.055 Uiso 1 1 calc R
C61 C -0.637(3) 0.793(2) 0.9227(14) 0.076(9) Uani 1 1 d DU
H61A H -0.7214 0.7782 0.9187 0.091 Uiso 1 1 calc R
H61B H -0.6151 0.8516 0.9078 0.091 Uiso 1 1 calc R
C62 C -0.594(4) 0.802(3) 0.991(2) 0.146(13) Uani 1 1 d U
H62A H -0.6480 0.8329 1.0159 0.176 Uiso 1 1 calc R
H62B H -0.5949 0.7411 1.0023 0.176 Uiso 1 1 calc R
C63 C -0.477(4) 0.854(4) 1.004(2) 0.196(18) Uani 1 1 d DU
H63A H -0.4632 0.9033 0.9794 0.235 Uiso 1 1 calc R
H63B H -0.4177 0.8141 0.9977 0.235 Uiso 1 1 calc R
C64 C -0.483(7) 0.894(6) 1.078(4) 0.31(2) Uani 1 1 d U
H64A H -0.4094 0.9306 1.0932 0.458 Uiso 1 1 calc R
H64B H -0.4991 0.8436 1.1010 0.458 Uiso 1 1 calc R
H64C H -0.5439 0.9319 1.0828 0.458 Uiso 1 1 calc R
C65 C -0.448(3) 0.7177(19) 0.6108(15) 0.066(8) Uani 1 1 d U
H65A H -0.4132 0.6746 0.5837 0.099 Uiso 1 1 calc R
H65B H -0.5170 0.6862 0.6260 0.099 Uiso 1 1 calc R
H65C H -0.3933 0.7444 0.6446 0.099 Uiso 1 1 calc R
C66 C -0.533(3) 0.854(2) 0.6217(16) 0.073(9) Uani 1 1 d U
H66A H -0.5566 0.9043 0.6035 0.109 Uiso 1 1 calc R
H66B H -0.4761 0.8776 0.6552 0.109 Uiso 1 1 calc R
H66C H -0.5998 0.8194 0.6366 0.109 Uiso 1 1 calc R
N1 N -0.4817(16) 0.7941(12) 0.5761(10) 0.041(5) Uani 1 1 d .
O1 O 0.2568(13) 0.3471(11) 0.7360(8) 0.045(4) Uani 1 1 d .
O2 O 0.1237(16) 0.3798(11) 0.6701(8) 0.054(5) Uani 1 1 d .
O3 O -0.0850(14) 0.1973(10) 0.6372(8) 0.044(4) Uani 1 1 d .
O4 O -0.2004(13) 0.3017(9) 0.6234(8) 0.042(4) Uani 1 1 d .
O5 O 0.0740(12) 0.5217(9) 0.7662(7) 0.032(3) Uani 1 1 d U
O6 O -0.2775(12) 0.2984(9) 0.7399(7) 0.035(4) Uani 1 1 d U
O7 O -0.2469(13) 0.4850(10) 0.5547(7) 0.038(4) Uani 1 1 d U
O8 O -0.1603(14) 0.6276(11) 0.5480(8) 0.047(5) Uani 1 1 d .
O9 O -0.0947(13) 0.9181(12) 0.5297(8) 0.053(5) Uani 1 1 d .
H9 H -0.0323 0.9445 0.5469 0.080 Uiso 1 1 calc R
O10 O -0.2802(16) 0.8942(12) 0.5388(9) 0.056(5) Uani 1 1 d U
O11 O -0.0701(12) 0.6505(9) 0.6690(7) 0.035(4) Uani 1 1 d U
O12 O -0.2353(15) 0.9269(12) 0.6652(8) 0.051(5) Uani 1 1 d .
O13 O -0.4009(12) 0.3068(10) 0.5359(8) 0.038(4) Uani 1 1 d .
O14 O -0.5684(12) 0.2630(10) 0.5720(8) 0.047(5) Uani 1 1 d .
O15 O -0.7113(14) 0.6720(10) 0.5741(7) 0.041(4) Uani 1 1 d .
O16 O -0.8752(12) 0.5743(9) 0.5599(7) 0.031(3) Uani 1 1 d U
O17 O -0.5476(11) 0.3921(8) 0.6637(7) 0.025(3) Uani 1 1 d .
O18 O -0.7082(12) 0.6716(8) 0.6996(7) 0.032(4) Uani 1 1 d .
O19 O -0.5395(15) 1.0808(11) 0.6568(9) 0.051(5) Uani 1 1 d .
O20 O -0.6157(13) 1.1991(9) 0.7006(8) 0.044(4) Uani 1 1 d .
O21 O -0.8320(17) 0.8774(15) 0.6767(11) 0.075(6) Uani 1 1 d .
O22 O -0.889(2) 1.0068(14) 0.7163(11) 0.091(8) Uani 1 1 d .
O23 O -0.4191(12) 1.0668(9) 0.7645(7) 0.029(3) Uani 1 1 d U
O24 O -0.7559(11) 0.8413(9) 0.7858(9) 0.046(5) Uani 1 1 d .
O1W O -0.0150(13) 0.4220(10) 0.5782(8) 0.044(4) Uani 1 1 d .
O2W O -0.0460(13) 0.2674(10) 0.4704(8) 0.040(4) Uani 1 1 d U
O3W O -0.2601(16) 0.1781(12) 0.5056(9) 0.062(5) Uani 1 1 d U
O4W O 0.1241(14) 0.1755(10) 0.6861(8) 0.045(4) Uani 1 1 d U
O5W O 0.0987(14) 0.2186(11) 0.5661(8) 0.047(4) Uani 1 1 d .
O6W O 0.2612(14) 0.3804(10) 0.5664(10) 0.056(5) Uani 1 1 d .
O7W O 0.2805(12) 0.1107(10) 0.5818(8) 0.041(4) Uani 1 1 d .
O8W O -0.401(3) 0.0679(16) 0.5597(19) 0.178(18) Uani 1 1 d .
O9W O -0.8657(14) 0.9419(10) 0.5695(8) 0.045(4) Uani 1 1 d 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'
Tb Tb -0.1723 4.1537 '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
O7 Gd1 O4 94.4(5) . .
O7 Gd1 O13 78.1(5) . .
O4 Gd1 O13 78.9(6) . .
O7 Gd1 O15 93.2(6) . 2_466
O4 Gd1 O15 149.2(5) . 2_466
O13 Gd1 O15 73.6(6) . 2_466
O7 Gd1 O3W 147.6(6) . .
O4 Gd1 O3W 78.0(6) . .
O13 Gd1 O3W 69.6(6) . .
O15 Gd1 O3W 79.7(6) 2_466 .
O7 Gd1 O1W 79.1(5) . .
O4 Gd1 O1W 75.0(5) . .
O13 Gd1 O1W 143.7(6) . .
O15 Gd1 O1W 135.7(5) 2_466 .
O3W Gd1 O1W 127.3(6) . .
O7 Gd1 O2W 140.2(5) . .
O4 Gd1 O2W 108.7(5) . .
O13 Gd1 O2W 136.8(5) . .
O15 Gd1 O2W 83.2(6) 2_466 .
O3W Gd1 O2W 70.8(6) . .
O1W Gd1 O2W 76.4(5) . .
O7 Gd1 O16 78.3(5) . 2_466
O4 Gd1 O16 157.3(5) . 2_466
O13 Gd1 O16 119.7(5) . 2_466
O15 Gd1 O16 53.4(5) 2_466 2_466
O3W Gd1 O16 119.3(6) . 2_466
O1W Gd1 O16 82.4(5) . 2_466
O2W Gd1 O16 67.8(5) . 2_466
O7 Gd1 C30 88.5(6) . 2_466
O4 Gd1 C30 175.4(5) . 2_466
O13 Gd1 C30 98.3(6) . 2_466
O15 Gd1 C30 26.7(5) 2_466 2_466
O3W Gd1 C30 97.7(6) . 2_466
O1W Gd1 C30 109.0(6) . 2_466
O2W Gd1 C30 70.8(5) . 2_466
O16 Gd1 C30 27.1(5) 2_466 2_466
O20 Gd2 O14 84.8(6) 1_645 1_655
O20 Gd2 O1 75.0(6) 1_645 .
O14 Gd2 O1 131.5(5) 1_655 .
O20 Gd2 O4W 78.2(6) 1_645 .
O14 Gd2 O4W 145.7(5) 1_655 .
O1 Gd2 O4W 72.1(6) . .
O20 Gd2 O5W 137.2(5) 1_645 .
O14 Gd2 O5W 104.6(6) 1_655 .
O1 Gd2 O5W 120.3(5) . .
O4W Gd2 O5W 70.9(6) . .
O20 Gd2 O6W 148.5(6) 1_645 .
O14 Gd2 O6W 71.5(6) 1_655 .
O1 Gd2 O6W 105.4(6) . .
O4W Gd2 O6W 132.6(5) . .
O5W Gd2 O6W 70.7(5) . .
O20 Gd2 O7W 74.6(5) 1_645 .
O14 Gd2 O7W 67.3(5) 1_655 .
O1 Gd2 O7W 141.8(6) . .
O4W Gd2 O7W 79.4(5) . .
O5W Gd2 O7W 71.2(5) . .
O6W Gd2 O7W 112.7(6) . .
O20 Gd2 O17 77.9(5) 1_645 1_655
O14 Gd2 O17 62.1(5) 1_655 1_655
O1 Gd2 O17 70.7(5) . 1_655
O4W Gd2 O17 139.8(5) . 1_655
O5W Gd2 O17 143.5(5) . 1_655
O6W Gd2 O17 72.8(5) . 1_655
O7W Gd2 O17 123.8(4) . 1_655
O20 Gd2 O2 125.9(6) 1_645 .
O14 Gd2 O2 137.5(6) 1_655 .
O1 Gd2 O2 52.3(5) . .
O4W Gd2 O2 75.3(5) . .
O5W Gd2 O2 73.9(5) . .
O6W Gd2 O2 68.1(6) . .
O7W Gd2 O2 142.0(5) . .
O17 Gd2 O2 93.4(5) 1_655 .
O20 Gd2 C7 101.1(6) 1_645 .
O14 Gd2 C7 140.5(5) 1_655 .
O1 Gd2 C7 26.5(6) . .
O4W Gd2 C7 72.7(6) . .
O5W Gd2 C7 97.3(6) . .
O6W Gd2 C7 85.7(6) . .
O7W Gd2 C7 152.0(6) . .
O17 Gd2 C7 80.8(5) 1_655 .
O2 Gd2 C7 25.7(6) . .
C6 C1 C2 121(2) . .
C3 C2 O5 117.3(19) . .
C3 C2 C1 120(2) . .
O5 C2 C1 122.3(19) . .
C2 C3 C4 117.3(19) . .
C2 C3 C41 121.7(18) . .
C4 C3 C41 121.1(17) . .
C5 C4 C3 125.2(18) . .
C4 C5 C6 112.2(17) . .
C4 C5 C53 124.4(19) . .
C6 C5 C53 123.4(18) . .
C1 C6 O6 128.1(19) . .
C1 C6 C5 123.9(19) . .
O6 C6 C5 107.6(15) . .
O2 C7 O1 122(2) . .
O2 C7 C8 126(2) . .
O1 C7 C8 112(2) . .
O2 C7 Gd2 66.5(13) . .
O1 C7 Gd2 55.6(11) . .
C8 C7 Gd2 166.9(16) . .
O5 C8 C7 117.2(19) . .
O4 C9 O3 127(2) . .
O4 C9 C10 119.9(18) . .
O3 C9 C10 112.8(18) . .
O6 C10 C9 114.4(17) . .
C12 C11 C16 118(2) . .
C11 C12 O11 119(2) . .
C11 C12 C13 125(2) . .
O11 C12 C13 116.2(18) . .
C14 C13 C12 112.3(19) . .
C14 C13 C41 124.7(19) . .
C12 C13 C41 122.3(17) . .
C13 C14 C15 125(2) . .
C16 C15 C14 116.9(18) . .
C16 C15 C47 119.0(18) . .
C14 C15 C47 124.1(18) . .
C15 C16 C11 122(2) . .
C15 C16 O12 119.5(19) . .
C11 C16 O12 118(2) . .
O8 C17 O7 124(2) . .
O8 C17 C18 123(2) . .
O7 C17 C18 112.9(19) . .
O11 C18 C17 115.0(18) . .
C20 C19 O12 116(2) . .
O9 C20 O10 114(2) . .
O9 C20 C19 127(2) . .
O10 C20 C19 118(2) . .
C22 C21 C26 119(2) . .
C21 C22 C23 122.9(19) . .
C21 C22 O17 115.1(19) . .
C23 C22 O17 121.8(17) . .
C24 C23 C22 116.6(19) . .
C24 C23 C53 125(2) . .
C22 C23 C53 118.7(18) . .
C23 C24 C25 123(2) . .
C26 C25 C24 116.5(18) . .
C26 C25 C59 120.0(18) . .
C24 C25 C59 123.3(19) . .
C21 C26 O18 124.7(19) . .
C21 C26 C25 121.0(18) . .
O18 C26 C25 114.1(17) . .
C28 C27 O17 105.7(17) . .
O14 C28 O13 116(2) . .
O14 C28 C27 124(2) . .
O13 C28 C27 119.9(19) . .
O18 C29 C30 115.5(16) . .
O15 C30 O16 123(2) . .
O15 C30 C29 121.0(18) . .
O16 C30 C29 115.9(17) . .
O15 C30 Gd1 58.8(11) . 2_466
O16 C30 Gd1 65.2(11) . 2_466
C29 C30 Gd1 161.5(14) . 2_466
C36 C31 C32 118(2) . .
C33 C32 O23 116.3(19) . .
C33 C32 C31 121(2) . .
O23 C32 C31 122.7(19) . .
C32 C33 C34 116.2(19) . .
C32 C33 C47 121.7(19) . .
C34 C33 C47 121.7(19) . .
C35 C34 C33 124(2) . .
C36 C35 C34 115(2) . .
C36 C35 C59 125(2) . .
C34 C35 C59 119.8(19) . .
C31 C36 C35 126(2) . .
C31 C36 O24 120(2) . .
C35 C36 O24 113(2) . .
O19 C37 O20 126(2) . .
O19 C37 C38 122(2) . .
O20 C37 C38 111(2) . .
O23 C38 C37 114.0(17) . .
O22 C39 O21 123(3) . .
O22 C39 C40 121(3) . .
O21 C39 C40 116(3) . .
O24 C40 C39 114(2) . .
C42 C41 C13 114.9(16) . .
C42 C41 C3 109.9(16) . .
C13 C41 C3 111.8(16) . .
C41 C42 C43 113.5(19) . .
C44 C43 C42 112(2) . .
C43 C44 C45 114(3) . .
C46 C45 C44 117(4) . .
C33 C47 C15 109.9(16) . .
C33 C47 C48 110.9(18) . .
C15 C47 C48 111.7(18) . .
C49 C48 C47 109(2) . .
C50 C49 C48 112(3) . .
C49 C50 C51 112.0(10) . .
C52 C51 C50 111.7(10) . .
C54 C53 C23 113(2) . .
C54 C53 C5 108.0(18) . .
C23 C53 C5 111.0(18) . .
C55 C54 C53 115(2) . .
C56 C55 C54 111(3) . .
C55 C56 C57 113(4) . .
C56 C57 C58 114(4) . .
C35 C59 C60 112.3(18) . .
C35 C59 C25 113.8(17) . .
C60 C59 C25 113.4(18) . .
C59 C60 C61 110(2) . .
C60 C61 C62 111(3) . .
C63 C62 C61 113(4) . .
C62 C63 C64 100(5) . .
C66 N1 C65 104(2) . .
C7 O1 Gd2 97.9(14) . .
C7 O2 Gd2 87.7(14) . .
C9 O4 Gd1 138.5(14) . .
C2 O5 C8 116.7(16) . .
C6 O6 C10 111.5(15) . .
C17 O7 Gd1 133.4(13) . .
C12 O11 C18 116.5(16) . .
C19 O12 C16 117.2(17) . .
C28 O13 Gd1 138.3(15) . .
C28 O14 Gd2 126.6(14) . 1_455
C30 O15 Gd1 94.5(13) . 2_466
C30 O16 Gd1 87.7(12) . 2_466
C22 O17 C27 112.9(14) . .
C22 O17 Gd2 124.0(11) . 1_455
C27 O17 Gd2 121.3(12) . 1_455
C26 O18 C29 115.0(14) . .
C37 O20 Gd2 141.7(17) . 1_465
C32 O23 C38 119.1(15) . .
C40 O24 C36 118.9(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O7 2.291(14) .
Gd1 O4 2.309(17) .
Gd1 O13 2.361(14) .
Gd1 O15 2.370(15) 2_466
Gd1 O3W 2.397(18) .
Gd1 O1W 2.432(16) .
Gd1 O2W 2.481(15) .
Gd1 O16 2.511(14) 2_466
Gd1 C30 2.76(2) 2_466
Gd2 O20 2.301(15) 1_645
Gd2 O14 2.378(15) 1_655
Gd2 O1 2.386(16) .
Gd2 O4W 2.420(16) .
Gd2 O5W 2.435(18) .
Gd2 O6W 2.444(18) .
Gd2 O7W 2.466(14) .
Gd2 O17 2.581(12) 1_655
Gd2 O2 2.629(18) .
Gd2 C7 2.86(2) .
C1 C6 1.24(3) .
C1 C2 1.39(3) .
C2 C3 1.37(3) .
C2 O5 1.38(2) .
C3 C4 1.40(3) .
C3 C41 1.57(3) .
C4 C5 1.34(3) .
C5 C6 1.51(3) .
C5 C53 1.56(3) .
C6 O6 1.41(2) .
C7 O2 1.24(3) .
C7 O1 1.29(2) .
C7 C8 1.52(3) .
C8 O5 1.40(3) .
C9 O4 1.23(2) .
C9 O3 1.25(2) .
C9 C10 1.52(3) .
C10 O6 1.46(2) .
C11 C12 1.34(3) .
C11 C16 1.40(3) .
C12 O11 1.40(2) .
C12 C13 1.45(3) .
C13 C14 1.39(3) .
C13 C41 1.49(3) .
C14 C15 1.43(3) .
C15 C16 1.35(3) .
C15 C47 1.52(3) .
C16 O12 1.40(3) .
C17 O8 1.23(2) .
C17 O7 1.30(2) .
C17 C18 1.47(3) .
C18 O11 1.46(3) .
C19 C20 1.39(3) .
C19 O12 1.40(3) .
C20 O9 1.20(3) .
C20 O10 1.35(3) .
C21 C22 1.33(3) .
C21 C26 1.38(3) .
C22 C23 1.40(3) .
C22 O17 1.42(2) .
C23 C24 1.35(3) .
C23 C53 1.53(3) .
C24 C25 1.40(3) .
C25 C26 1.39(3) .
C25 C59 1.54(3) .
C26 O18 1.38(2) .
C27 C28 1.44(3) .
C27 O17 1.45(2) .
C28 O14 1.26(2) .
C28 O13 1.30(3) .
C29 O18 1.44(2) .
C29 C30 1.47(3) .
C30 O15 1.25(2) .
C30 O16 1.26(2) .
C30 Gd1 2.76(2) 2_466
C31 C36 1.32(3) .
C31 C32 1.44(3) .
C32 C33 1.35(3) .
C32 O23 1.37(2) .
C33 C34 1.42(3) .
C33 C47 1.49(3) .
C34 C35 1.40(3) .
C35 C36 1.33(3) .
C35 C59 1.46(3) .
C36 O24 1.43(3) .
C37 O19 1.21(3) .
C37 O20 1.25(2) .
C37 C38 1.48(3) .
C38 O23 1.47(2) .
C39 O22 1.23(3) .
C39 O21 1.27(4) .
C39 C40 1.52(4) .
C40 O24 1.38(3) .
C41 C42 1.49(3) .
C42 C43 1.51(3) .
C43 C44 1.49(4) .
C44 C45 1.51(4) .
C45 C46 1.44(6) .
C47 C48 1.57(3) .
C48 C49 1.51(4) .
C49 C50 1.501(10) .
C50 C51 1.508(10) .
C51 C52 1.508(10) .
C53 C54 1.52(3) .
C54 C55 1.50(3) .
C55 C56 1.49(5) .
C56 C57 1.501(10) .
C57 C58 1.502(10) .
C59 C60 1.50(3) .
C60 C61 1.52(3) .
C61 C62 1.55(5) .
C62 C63 1.45(5) .
C63 C64 1.67(9) .
C65 N1 1.53(3) .
C66 N1 1.45(3) .
O14 Gd2 2.378(15) 1_455
O15 Gd1 2.370(15) 2_466
O16 Gd1 2.511(14) 2_466
O17 Gd2 2.581(12) 1_455
O20 Gd2 2.301(15) 1_465
