#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:18:17 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179659 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/12/4511227.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_4511227
loop_
_publ_author_name
'Singh, Ruchi'
'Mrozinski, Jerzy'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Solvent-Induced Carboxylate Shift and Movement of an Anthryl Side-Group
 in Single-Crystal to Single-Crystal Structural Dynamics in a Gadolinium
 Coordination Polymer
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3623
_journal_paper_doi               10.1021/cg5005775
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C75 H59 Gd2 N5 O15'
_chemical_formula_sum            'C75 H59 Gd2 N5 O15'
_chemical_formula_weight         1584.77
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                109.838(5)
_cell_angle_beta                 93.621(5)
_cell_angle_gamma                111.141(5)
_cell_formula_units_Z            2
_cell_length_a                   15.418(5)
_cell_length_b                   16.274(5)
_cell_length_c                   17.876(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.24
_cell_volume                     3846(2)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.1234
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20562
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         3.416
_refine_diff_density_min         -2.085
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         14019
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1212P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                8777
_reflns_number_total             14019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5005775_si_002.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511225--4511228.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511227
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
C1 C -0.0378(6) 0.0807(7) 0.3980(6) 0.015(2) Uiso 1 1 d U
C2 C -0.0847(6) -0.0178(7) 0.3362(6) 0.015(2) Uiso 1 1 d U
C3 C -0.1171(7) -0.0966(7) 0.3582(6) 0.019(2) Uiso 1 1 d U
H3 H -0.1009 -0.0891 0.4118 0.022 Uiso 1 1 calc R
C4 C -0.1733(7) -0.1855(7) 0.2993(6) 0.017(2) Uani 1 1 d U
C5 C -0.1936(7) -0.1982(8) 0.2190(7) 0.024(2) Uani 1 1 d U
H5 H -0.2332 -0.2582 0.1802 0.029 Uiso 1 1 calc R
C6 C -0.1543(8) -0.1203(7) 0.1959(6) 0.023(2) Uani 1 1 d U
C7 C -0.1038(7) -0.0305(7) 0.2552(6) 0.021(2) Uani 1 1 d U
H7 H -0.0821 0.0222 0.2410 0.025 Uiso 1 1 calc R
C8 C -0.2126(7) -0.2708(7) 0.3205(6) 0.017(2) Uani 1 1 d U
C9 C -0.1109(9) -0.0671(8) 0.0838(7) 0.034(3) Uani 1 1 d U
H9A H -0.0489 -0.0696 0.0861 0.041 Uiso 1 1 calc R
H9B H -0.1023 -0.0031 0.1187 0.041 Uiso 1 1 calc R
C10 C -0.1540(8) -0.0885(8) -0.0034(7) 0.028(2) Uani 1 1 d U
C11 C -0.2321(8) -0.0668(7) -0.0155(7) 0.028(2) Uani 1 1 d U
C12 C -0.2725(9) -0.0289(9) 0.0504(8) 0.038(3) Uani 1 1 d U
H12 H -0.2487 -0.0198 0.1031 0.045 Uiso 1 1 calc R
C13 C -0.3485(9) -0.0059(8) 0.0343(8) 0.040(3) Uani 1 1 d U
H13 H -0.3741 0.0200 0.0774 0.048 Uiso 1 1 calc R
C14 C -0.3875(10) -0.0202(9) -0.0440(9) 0.045(3) Uani 1 1 d U
H14 H -0.4376 -0.0032 -0.0524 0.054 Uiso 1 1 calc R
C15 C -0.3525(8) -0.0586(9) -0.1070(8) 0.038(3) Uani 1 1 d U
H15 H -0.3816 -0.0720 -0.1595 0.046 Uiso 1 1 calc R
C16 C -0.2696(9) -0.0796(8) -0.0951(8) 0.033(2) Uani 1 1 d U
C17 C -0.2285(8) -0.1138(8) -0.1587(7) 0.034(2) Uani 1 1 d U
H17 H -0.2552 -0.1239 -0.2108 0.040 Uiso 1 1 calc R
C18 C -0.1483(9) -0.1341(8) -0.1481(7) 0.033(2) Uani 1 1 d U
C19 C -0.1030(8) -0.1641(8) -0.2125(7) 0.032(2) Uani 1 1 d DU
H19 H -0.1261 -0.1698 -0.2642 0.039 Uiso 1 1 calc R
C20 C -0.0274(9) -0.1846(8) -0.2004(8) 0.041(3) Uani 1 1 d DU
H20 H 0.0026 -0.2024 -0.2428 0.049 Uiso 1 1 calc R
C21 C 0.0055(9) -0.1788(8) -0.1233(7) 0.037(3) Uani 1 1 d DU
H21 H 0.0552 -0.1969 -0.1163 0.045 Uiso 1 1 calc R
C22 C -0.0322(8) -0.1480(8) -0.0584(7) 0.029(2) Uani 1 1 d DU
H22 H -0.0069 -0.1432 -0.0078 0.035 Uiso 1 1 calc R
C23 C -0.1111(7) -0.1226(7) -0.0677(6) 0.024(2) Uani 1 1 d DU
C24 C 0.2464(7) 0.2529(8) 0.4450(7) 0.024(2) Uani 1 1 d U
C25 C 0.1607(7) 0.4754(7) 0.6650(6) 0.0182(17) Uani 1 1 d U
C26 C 0.0884(7) 0.5172(7) 0.6804(6) 0.018(2) Uani 1 1 d U
C27 C 0.0548(8) 0.5232(7) 0.7516(7) 0.023(2) Uani 1 1 d U
H27 H 0.0777 0.5020 0.7875 0.028 Uiso 1 1 calc R
C28 C -0.0145(7) 0.5616(7) 0.7698(6) 0.021(2) Uani 1 1 d U
C29 C -0.0458(7) 0.5918(7) 0.7137(6) 0.019(2) Uani 1 1 d U
H29 H -0.0928 0.6149 0.7230 0.022 Uiso 1 1 calc R
C30 C -0.0097(7) 0.5887(7) 0.6444(6) 0.022(2) Uani 1 1 d U
C31 C 0.0563(7) 0.5495(6) 0.6263(6) 0.0149(19) Uani 1 1 d U
H31 H 0.0789 0.5448 0.5786 0.018 Uiso 1 1 calc R
C32 C 0.0374(7) 0.3660(8) 0.4080(7) 0.024(2) Uiso 1 1 d U
C33 C -0.0042(8) 0.5537(8) 0.9046(6) 0.022(2) Uani 1 1 d U
H33A H 0.0640 0.5892 0.9147 0.027 Uiso 1 1 calc R
H33B H -0.0171 0.4865 0.8881 0.027 Uiso 1 1 calc R
C34 C -0.0388(7) 0.5866(8) 0.9820(7) 0.026(2) Uani 1 1 d DU
C35 C 0.0109(7) 0.6783(8) 1.0398(7) 0.024(2) Uani 1 1 d U
C36 C 0.0941(8) 0.7495(9) 1.0322(8) 0.034(2) Uani 1 1 d U
H36 H 0.1183 0.7326 0.9857 0.040 Uiso 1 1 calc R
C37 C 0.1394(8) 0.8397(9) 1.0887(9) 0.040(3) Uani 1 1 d U
H37 H 0.1934 0.8829 1.0810 0.048 Uiso 1 1 calc R
C38 C 0.1035(9) 0.8675(9) 1.1596(9) 0.046(3) Uani 1 1 d U
H38 H 0.1327 0.9302 1.1975 0.055 Uiso 1 1 calc R
C39 C 0.0275(9) 0.8044(9) 1.1733(8) 0.038(3) Uani 1 1 d U
H39 H 0.0072 0.8234 1.2217 0.045 Uiso 1 1 calc R
C40 C -0.0220(8) 0.7091(8) 1.1146(7) 0.025(2) Uani 1 1 d U
C41 C -0.1020(8) 0.6429(8) 1.1267(7) 0.026(2) Uani 1 1 d U
H41 H -0.1198 0.6609 1.1765 0.032 Uiso 1 1 calc R
C42 C -0.1572(8) 0.5503(8) 1.0673(7) 0.029(2) Uani 1 1 d U
C43 C -0.2391(8) 0.4878(8) 1.0802(7) 0.036(3) Uani 1 1 d DU
H43 H -0.2594 0.5060 1.1288 0.043 Uiso 1 1 calc R
C44 C -0.2884(9) 0.3996(8) 1.0201(8) 0.040(3) Uani 1 1 d DU
H44 H -0.3413 0.3571 1.0298 0.048 Uiso 1 1 calc R
C45 C -0.2633(9) 0.3688(9) 0.9429(8) 0.045(3) Uani 1 1 d DU
H45 H -0.3016 0.3098 0.9019 0.054 Uiso 1 1 calc R
C46 C -0.1810(8) 0.4287(7) 0.9306(7) 0.030(2) Uani 1 1 d DU
H46 H -0.1613 0.4087 0.8820 0.036 Uiso 1 1 calc R
C47 C -0.1251(7) 0.5221(7) 0.9927(6) 0.021(2) Uani 1 1 d DU
C48 C 0.4386(7) 0.5867(7) 0.6160(6) 0.020(2) Uani 1 1 d U
C49 C 0.5178(7) 0.6756(7) 0.6184(6) 0.020(2) Uani 1 1 d U
C50 C 0.5135(7) 0.7654(7) 0.6556(6) 0.019(2) Uani 1 1 d U
H50 H 0.4604 0.7687 0.6761 0.022 Uiso 1 1 calc R
C51 C 0.5873(7) 0.8479(7) 0.6617(7) 0.023(2) Uani 1 1 d U
C52 C 0.6651(7) 0.8426(7) 0.6306(7) 0.022(2) Uani 1 1 d U
H52 H 0.7159 0.8981 0.6355 0.026 Uiso 1 1 calc R
C53 C 0.6676(8) 0.7529(7) 0.5914(6) 0.020(2) Uani 1 1 d U
C54 C 0.5945(7) 0.6689(7) 0.5841(7) 0.023(2) Uani 1 1 d U
H54 H 0.5966 0.6099 0.5572 0.028 Uiso 1 1 calc R
C55 C 0.6520(8) 1.0294(7) 0.7113(7) 0.024(2) Uani 1 1 d U
H55A H 0.6928 1.0230 0.6725 0.029 Uiso 1 1 calc R
H55B H 0.6912 1.0585 0.7657 0.029 Uiso 1 1 calc R
C56 C 0.6036(7) 1.0920(7) 0.7008(7) 0.024(2) Uani 1 1 d U
C57 C 0.5964(8) 1.1051(7) 0.6273(7) 0.026(2) Uani 1 1 d U
C58 C 0.6370(9) 1.0673(8) 0.5602(8) 0.037(3) Uani 1 1 d U
H58 H 0.6659 1.0269 0.5630 0.044 Uiso 1 1 calc R
C59 C 0.6346(10) 1.0885(10) 0.4929(8) 0.047(3) Uani 1 1 d U
H59 H 0.6645 1.0656 0.4521 0.056 Uiso 1 1 calc R
C60 C 0.5865(9) 1.1456(9) 0.4851(8) 0.040(3) Uani 1 1 d U
H60 H 0.5832 1.1581 0.4382 0.047 Uiso 1 1 calc R
C61 C 0.5451(8) 1.1821(8) 0.5449(8) 0.036(3) Uani 1 1 d U
H61 H 0.5155 1.2208 0.5387 0.043 Uiso 1 1 calc R
C62 C 0.5457(8) 1.1628(8) 0.6178(8) 0.035(3) Uani 1 1 d U
C63 C 0.5043(9) 1.2000(8) 0.6825(8) 0.038(3) Uani 1 1 d U
H63 H 0.4712 1.2357 0.6757 0.045 Uiso 1 1 calc R
C64 C 0.5095(8) 1.1872(8) 0.7535(8) 0.032(2) Uani 1 1 d U
C65 C 0.4653(10) 1.2210(10) 0.8142(9) 0.048(3) Uani 1 1 d U
H65 H 0.4341 1.2583 0.8078 0.058 Uiso 1 1 calc R
C66 C 0.4650(10) 1.2024(10) 0.8829(9) 0.050(3) Uani 1 1 d U
H66 H 0.4317 1.2241 0.9211 0.060 Uiso 1 1 calc R
C67 C 0.5159(9) 1.1499(9) 0.8952(9) 0.044(3) Uani 1 1 d U
H67 H 0.5174 1.1378 0.9424 0.052 Uiso 1 1 calc R
C68 C 0.5631(8) 1.1167(8) 0.8378(7) 0.029(3) Uiso 1 1 d U
H68 H 0.5981 1.0840 0.8478 0.035 Uiso 1 1 calc R
C69 C 0.5604(8) 1.1307(8) 0.7633(7) 0.030(2) Uani 1 1 d U
C70 C -0.0883(7) 0.3079(7) 0.5914(6) 0.024(2) Uani 1 1 d U
H70 H -0.0966 0.3360 0.5556 0.029 Uiso 1 1 calc R
C71 C -0.1326(9) 0.2620(9) 0.7039(8) 0.036(3) Uani 1 1 d U
H71A H -0.1769 0.2669 0.7389 0.054 Uiso 1 1 calc R
H71B H -0.0690 0.2948 0.7361 0.054 Uiso 1 1 calc R
H71C H -0.1456 0.1958 0.6748 0.054 Uiso 1 1 calc R
C72 C -0.2116(8) 0.3481(8) 0.6521(8) 0.035(3) Uani 1 1 d U
H72A H -0.2441 0.3396 0.6948 0.053 Uiso 1 1 calc R
H72B H -0.2569 0.3178 0.6014 0.053 Uiso 1 1 calc R
H72C H -0.1792 0.4151 0.6640 0.053 Uiso 1 1 calc R
N1 N -0.1727(7) -0.1365(6) 0.1137(5) 0.027(2) Uani 1 1 d U
N2 N -0.0503(6) 0.5676(6) 0.8391(5) 0.0217(19) Uani 1 1 d DU
N3 N 0.5782(6) 0.9331(6) 0.6979(6) 0.025(2) Uani 1 1 d DU
N4 N -0.1425(7) 0.3051(7) 0.6463(6) 0.028(2) Uani 1 1 d U
O1 O -0.0055(5) 0.0975(5) 0.4718(4) 0.0207(15) Uani 1 1 d U
O2 O -0.0300(5) 0.1494(5) 0.3775(4) 0.0254(15) Uani 1 1 d U
O3 O -0.1784(5) -0.2712(5) 0.3882(4) 0.0203(15) Uani 1 1 d U
O4 O -0.2849(5) -0.3421(5) 0.2721(4) 0.0218(16) Uani 1 1 d U
O5 O 0.1706(5) 0.1814(5) 0.4227(4) 0.0213(14) Uani 1 1 d U
O6 O 0.2565(5) 0.3352(5) 0.4984(4) 0.0207(13) Uani 1 1 d U
O7 O 0.1670(5) 0.4345(5) 0.5909(4) 0.0181(12) Uani 1 1 d U
O8 O -0.0261(5) 0.2739(5) 0.5861(4) 0.0238(15) Uani 1 1 d U
O9 O -0.0122(5) 0.3467(5) 0.4575(4) 0.0197(14) Uani 1 1 d U
O10 O 0.1107(5) 0.3487(5) 0.4020(4) 0.0193(14) Uani 1 1 d U
O11 O 0.2181(5) 0.4857(5) 0.7229(4) 0.0177(14) Uani 1 1 d U
O12 O 0.3654(5) 0.5881(5) 0.6391(5) 0.0231(15) Uani 1 1 d U
O13 O 0.4516(5) 0.5101(5) 0.5908(5) 0.0250(15) Uani 1 1 d U
O14 O 0.4424(6) 0.5201(6) 0.7566(5) 0.042(2) Uani 1 1 d U
O15 O 0.4029(5) 0.3257(5) 0.6101(5) 0.0261(16) Uani 1 1 d U
Gd1 Gd 0.08124(3) 0.27006(3) 0.49861(3) 0.01618(15) Uani 1 1 d U
Gd2 Gd 0.31794(3) 0.42723(3) 0.63895(3) 0.01760(15) Uani 1 1 d U
C73 C 0.5068(14) 0.4969(13) 0.7802(12) 0.084(6) Uani 1 1 d U
H1A H 0.4889 0.4324 0.7698 0.101 Uiso 1 1 calc R
N5 N 0.5951(13) 0.5537(13) 0.8172(15) 0.148(10) Uani 1 1 d DU
C75 C 0.662(2) 0.519(3) 0.847(2) 0.25(2) Uani 1 1 d DU
H2S1 H 0.7254 0.5684 0.8639 0.381 Uiso 1 1 calc R
H2S2 H 0.6610 0.4637 0.8032 0.381 Uiso 1 1 calc R
H2S3 H 0.6434 0.5021 0.8914 0.381 Uiso 1 1 calc R
C74 C 0.622(3) 0.6565(16) 0.843(3) 0.32(3) Uani 1 1 d DU
H74A H 0.6882 0.6902 0.8690 0.474 Uiso 1 1 calc R
H74B H 0.5847 0.6757 0.8812 0.474 Uiso 1 1 calc R
H74C H 0.6105 0.6710 0.7969 0.474 Uiso 1 1 calc R
H1N1 H -0.193(6) -0.193(7) 0.080(6) 0.00(2) Uiso 1 1 d .
H2N2 H -0.090(5) 0.600(5) 0.857(5) 0.00(2) Uiso 1 1 d D
H1N3 H 0.511(2) 0.898(6) 0.690(7) 0.03(3) Uiso 1 1 d 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'
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O2 C1 O1 119.5(9) . .
O2 C1 C2 119.1(8) . .
O1 C1 C2 121.3(8) . .
O2 C1 Gd1 58.1(5) . .
O1 C1 Gd1 62.8(5) . .
C2 C1 Gd1 168.5(7) . .
C7 C2 C3 120.0(9) . .
C7 C2 C1 118.2(8) . .
C3 C2 C1 121.5(9) . .
C4 C3 C2 119.1(9) . .
C5 C4 C3 120.9(9) . .
C5 C4 C8 118.0(9) . .
C3 C4 C8 121.0(9) . .
C4 C5 C6 119.9(10) . .
C7 C6 N1 122.5(9) . .
C7 C6 C5 119.0(9) . .
N1 C6 C5 118.4(9) . .
C6 C7 C2 120.7(9) . .
O4 C8 O3 120.1(8) . .
O4 C8 C4 118.0(8) . .
O3 C8 C4 121.8(9) . .
O4 C8 Gd2 57.4(5) . 2_556
O3 C8 Gd2 63.0(5) . 2_556
C4 C8 Gd2 169.6(7) . 2_556
N1 C9 C10 111.0(9) . .
C11 C10 C23 122.1(10) . .
C11 C10 C9 117.4(10) . .
C23 C10 C9 120.3(10) . .
C10 C11 C16 118.8(10) . .
C10 C11 C12 121.7(11) . .
C16 C11 C12 119.5(11) . .
C13 C12 C11 118.6(12) . .
C12 C13 C14 122.4(12) . .
C15 C14 C13 119.8(12) . .
C14 C15 C16 121.3(12) . .
C17 C16 C11 119.4(11) . .
C17 C16 C15 122.5(11) . .
C11 C16 C15 118.1(11) . .
C16 C17 C18 123.1(11) . .
C17 C18 C19 123.1(11) . .
C17 C18 C23 117.5(11) . .
C19 C18 C23 119.4(10) . .
C20 C19 C18 121.3(11) . .
C19 C20 C21 119.3(12) . .
C22 C21 C20 122.6(12) . .
C21 C22 C23 120.2(11) . .
C10 C23 C22 124.1(10) . .
C10 C23 C18 119.0(10) . .
C22 C23 C18 117.0(10) . .
O5 C24 O6 122.4(9) . .
O5 C24 C53 120.1(9) . 2_666
O6 C24 C53 117.6(9) . 2_666
O5 C24 Gd1 60.4(5) . .
O6 C24 Gd1 62.3(5) . .
C53 C24 Gd1 173.6(7) 2_666 .
O11 C25 O7 120.4(9) . .
O11 C25 C26 120.2(9) . .
O7 C25 C26 119.3(9) . .
O11 C25 Gd2 59.0(5) . .
O7 C25 Gd2 61.7(5) . .
C26 C25 Gd2 170.4(7) . .
C31 C26 C27 121.1(9) . .
C31 C26 C25 121.6(9) . .
C27 C26 C25 117.3(9) . .
C26 C27 C28 120.3(9) . .
N2 C28 C29 121.0(9) . .
N2 C28 C27 122.0(9) . .
C29 C28 C27 116.9(9) . .
C30 C29 C28 122.5(9) . .
C29 C30 C31 120.1(9) . .
C29 C30 C32 119.7(9) . 2_566
C31 C30 C32 120.1(9) . 2_566
C30 C31 C26 119.0(9) . .
O9 C32 O10 121.1(10) . .
O9 C32 C30 119.4(9) . 2_566
O10 C32 C30 119.5(9) . 2_566
O9 C32 Gd1 60.4(5) . .
O10 C32 Gd1 60.9(5) . .
C30 C32 Gd1 176.4(8) 2_566 .
N2 C33 C34 111.7(8) . .
C35 C34 C47 121.3(10) . .
C35 C34 C33 119.8(9) . .
C47 C34 C33 118.8(10) . .
C34 C35 C36 125.3(10) . .
C34 C35 C40 119.5(9) . .
C36 C35 C40 115.1(10) . .
C37 C36 C35 123.9(12) . .
C36 C37 C38 119.1(12) . .
C39 C38 C37 121.1(12) . .
C38 C39 C40 120.9(12) . .
C41 C40 C39 122.0(10) . .
C41 C40 C35 118.3(10) . .
C39 C40 C35 119.7(10) . .
C40 C41 C42 123.5(10) . .
C43 C42 C41 121.9(10) . .
C43 C42 C47 120.9(10) . .
C41 C42 C47 117.2(10) . .
C44 C43 C42 118.5(11) . .
C43 C44 C45 123.5(11) . .
C46 C45 C44 118.3(11) . .
C45 C46 C47 120.4(11) . .
C42 C47 C34 119.8(9) . .
C42 C47 C46 118.3(9) . .
C34 C47 C46 121.9(9) . .
O12 C48 O13 121.2(9) . .
O12 C48 C49 122.0(8) . .
O13 C48 C49 116.8(9) . .
O12 C48 Gd2 61.9(5) . .
O13 C48 Gd2 60.2(5) . .
C49 C48 Gd2 168.1(7) . .
C54 C49 C50 120.5(9) . .
C54 C49 C48 119.8(9) . .
C50 C49 C48 119.7(9) . .
C51 C50 C49 120.5(9) . .
C52 C51 C50 119.6(9) . .
C52 C51 N3 122.8(9) . .
C50 C51 N3 117.6(9) . .
C51 C52 C53 119.6(9) . .
C54 C53 C52 122.1(9) . .
C54 C53 C24 118.4(9) . 2_666
C52 C53 C24 119.5(9) . 2_666
C53 C54 C49 117.6(9) . .
N3 C55 C56 109.3(8) . .
C57 C56 C69 121.2(9) . .
C57 C56 C55 119.5(10) . .
C69 C56 C55 119.1(10) . .
C56 C57 C58 124.9(10) . .
C56 C57 C62 118.2(10) . .
C58 C57 C62 116.9(10) . .
C59 C58 C57 122.5(11) . .
C58 C59 C60 119.8(13) . .
C61 C60 C59 121.0(12) . .
C60 C61 C62 121.8(11) . .
C63 C62 C61 124.0(11) . .
C63 C62 C57 118.1(11) . .
C61 C62 C57 117.8(11) . .
C64 C63 C62 124.5(11) . .
C63 C64 C65 123.4(11) . .
C63 C64 C69 117.4(11) . .
C65 C64 C69 119.1(11) . .
C66 C65 C64 123.3(12) . .
C65 C66 C67 118.9(13) . .
C68 C67 C66 120.1(12) . .
C67 C68 C69 122.1(11) . .
C56 C69 C68 123.2(10) . .
C56 C69 C64 120.5(10) . .
C68 C69 C64 116.3(11) . .
O8 C70 N4 122.5(10) . .
C6 N1 C9 119.7(9) . .
C28 N2 C33 120.2(8) . .
C51 N3 C55 124.8(9) . .
C70 N4 C71 121.1(9) . .
C70 N4 C72 120.7(10) . .
C71 N4 C72 118.1(9) . .
C1 O1 Gd1 90.1(5) . .
C1 O2 Gd1 95.3(6) . .
C8 O3 Gd1 166.4(6) . 2_556
C8 O3 Gd2 89.9(5) . 2_556
Gd1 O3 Gd2 97.5(2) 2_556 2_556
C8 O4 Gd2 96.3(5) . 2_556
C24 O5 Gd1 94.0(6) . .
C24 O6 Gd2 138.5(6) . .
C24 O6 Gd1 90.6(6) . .
Gd2 O6 Gd1 99.5(3) . .
C25 O7 Gd1 128.5(6) . .
C25 O7 Gd2 91.1(6) . .
Gd1 O7 Gd2 99.2(2) . .
C70 O8 Gd1 130.6(7) . .
C32 O9 Gd1 93.1(6) . .
C32 O10 Gd1 92.4(6) . .
C25 O11 Gd2 95.0(6) . .
C48 O12 Gd2 91.7(5) . .
C48 O13 Gd2 92.6(6) . .
C73 O14 Gd2 126.7(10) . .
O8 Gd1 O2 97.9(3) . .
O8 Gd1 O7 82.7(2) . .
O2 Gd1 O7 152.0(2) . .
O8 Gd1 O3 83.2(2) . 2_556
O2 Gd1 O3 135.3(2) . 2_556
O7 Gd1 O3 72.7(2) . 2_556
O8 Gd1 O9 74.8(2) . .
O2 Gd1 O9 74.9(2) . .
O7 Gd1 O9 78.3(2) . .
O3 Gd1 O9 145.4(2) 2_556 .
O8 Gd1 O10 127.2(2) . .
O2 Gd1 O10 77.9(2) . .
O7 Gd1 O10 79.5(2) . .
O3 Gd1 O10 135.5(2) 2_556 .
O9 Gd1 O10 53.2(2) . .
O8 Gd1 O5 146.6(2) . .
O2 Gd1 O5 74.6(2) . .
O7 Gd1 O5 119.1(2) . .
O3 Gd1 O5 80.3(2) 2_556 .
O9 Gd1 O5 131.3(2) . .
O10 Gd1 O5 83.8(2) . .
O8 Gd1 O1 77.9(2) . .
O2 Gd1 O1 53.4(2) . .
O7 Gd1 O1 151.2(2) . .
O3 Gd1 O1 83.9(2) 2_556 .
O9 Gd1 O1 116.2(2) . .
O10 Gd1 O1 129.3(2) . .
O5 Gd1 O1 71.5(2) . .
O8 Gd1 O6 142.0(2) . .
O2 Gd1 O6 119.8(2) . .
O7 Gd1 O6 66.5(2) . .
O3 Gd1 O6 67.0(2) 2_556 .
O9 Gd1 O6 117.5(2) . .
O10 Gd1 O6 70.2(2) . .
O5 Gd1 O6 52.7(2) . .
O1 Gd1 O6 119.5(2) . .
O8 Gd1 C1 90.9(3) . .
O2 Gd1 C1 26.6(2) . .
O7 Gd1 C1 173.1(2) . .
O3 Gd1 C1 109.2(2) 2_556 .
O9 Gd1 C1 97.6(2) . .
O10 Gd1 C1 102.6(3) . .
O5 Gd1 C1 67.7(2) . .
O1 Gd1 C1 27.2(2) . .
O6 Gd1 C1 120.3(2) . .
O8 Gd1 C32 101.1(3) . .
O2 Gd1 C32 73.6(3) . .
O7 Gd1 C32 78.7(3) . .
O3 Gd1 C32 150.4(3) 2_556 .
O9 Gd1 C32 26.5(3) . .
O10 Gd1 C32 26.7(3) . .
O5 Gd1 C32 107.6(3) . .
O1 Gd1 C32 125.8(3) . .
O6 Gd1 C32 94.6(3) . .
C1 Gd1 C32 100.1(3) . .
O8 Gd1 C24 156.4(3) . .
O2 Gd1 C24 96.0(3) . .
O7 Gd1 C24 93.7(3) . .
O3 Gd1 C24 73.5(3) 2_556 .
O9 Gd1 C24 127.5(3) . .
O10 Gd1 C24 74.4(3) . .
O5 Gd1 C24 25.6(3) . .
O1 Gd1 C24 95.5(3) . .
O6 Gd1 C24 27.2(3) . .
C1 Gd1 C24 93.1(3) . .
C32 Gd1 C24 101.1(3) . .
O6 Gd2 O14 153.8(3) . .
O6 Gd2 O15 78.1(2) . .
O14 Gd2 O15 83.0(3) . .
O6 Gd2 O4 116.6(2) . 2_556
O14 Gd2 O4 74.2(3) . 2_556
O15 Gd2 O4 73.4(2) . 2_556
O6 Gd2 O13 82.4(2) . .
O14 Gd2 O13 75.5(3) . .
O15 Gd2 O13 76.0(2) . .
O4 Gd2 O13 138.9(2) 2_556 .
O6 Gd2 O11 119.5(2) . .
O14 Gd2 O11 86.1(3) . .
O15 Gd2 O11 146.9(2) . .
O4 Gd2 O11 73.6(2) 2_556 .
O13 Gd2 O11 130.8(2) . .
O6 Gd2 O12 99.7(2) . .
O14 Gd2 O12 78.2(3) . .
O15 Gd2 O12 128.7(2) . .
O4 Gd2 O12 141.8(2) 2_556 .
O13 Gd2 O12 53.2(2) . .
O11 Gd2 O12 78.7(2) . .
O6 Gd2 O7 67.8(2) . .
O14 Gd2 O7 134.5(3) . .
O15 Gd2 O7 142.0(2) . .
O4 Gd2 O7 107.0(2) 2_556 .
O13 Gd2 O7 114.0(2) . .
O11 Gd2 O7 53.1(2) . .
O12 Gd2 O7 75.0(2) . .
O6 Gd2 O3 67.9(2) . 2_556
O14 Gd2 O3 127.4(2) . 2_556
O15 Gd2 O3 82.5(2) . 2_556
O4 Gd2 O3 53.3(2) 2_556 2_556
O13 Gd2 O3 146.4(2) . 2_556
O11 Gd2 O3 79.7(2) . 2_556
O12 Gd2 O3 144.8(2) . 2_556
O7 Gd2 O3 69.8(2) . 2_556
O6 Gd2 C48 93.9(3) . .
O14 Gd2 C48 72.5(3) . .
O15 Gd2 C48 102.5(3) . .
O4 Gd2 C48 146.7(3) 2_556 .
O13 Gd2 C48 27.2(2) . .
O11 Gd2 C48 103.8(3) . .
O12 Gd2 C48 26.3(2) . .
O7 Gd2 C48 96.3(2) . .
O3 Gd2 C48 160.0(3) 2_556 .
O6 Gd2 C25 94.6(3) . .
O14 Gd2 C25 109.6(3) . .
O15 Gd2 C25 156.9(3) . .
O4 Gd2 C25 91.0(2) 2_556 .
O13 Gd2 C25 125.2(2) . .
O11 Gd2 C25 26.0(2) . .
O12 Gd2 C25 73.8(2) . .
O7 Gd2 C25 27.2(3) . .
O3 Gd2 C25 74.5(2) 2_556 .
C48 Gd2 C25 99.9(3) . .
O6 Gd2 C8 92.0(3) . 2_556
O14 Gd2 C8 100.4(3) . 2_556
O15 Gd2 C8 74.8(3) . 2_556
O4 Gd2 C8 26.3(2) 2_556 2_556
O13 Gd2 C8 150.9(3) . 2_556
O11 Gd2 C8 76.6(3) . 2_556
O12 Gd2 C8 155.3(3) . 2_556
O7 Gd2 C8 89.7(3) . 2_556
O3 Gd2 C8 27.1(2) 2_556 2_556
C48 Gd2 C8 172.8(3) . 2_556
C25 Gd2 C8 83.7(3) . 2_556
O14 C73 N5 127.3(17) . .
C73 N5 C74 117(2) . .
C73 N5 C75 122(2) . .
C74 N5 C75 119(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.258(11) .
C1 O1 1.279(11) .
C1 C2 1.474(13) .
C1 Gd1 2.800(9) .
C2 C7 1.387(13) .
C2 C3 1.397(13) .
C3 C4 1.378(14) .
C4 C5 1.377(14) .
C4 C8 1.489(12) .
C5 C6 1.408(13) .
C6 C7 1.374(14) .
C6 N1 1.391(13) .
C8 O4 1.264(11) .
C8 O3 1.293(11) .
C8 Gd2 2.839(9) 2_556
C9 N1 1.472(13) .
C9 C10 1.525(15) .
C10 C11 1.397(16) .
C10 C23 1.412(15) .
C11 C16 1.417(16) .
C11 C12 1.427(16) .
C12 C13 1.393(17) .
C13 C14 1.395(19) .
C14 C15 1.338(18) .
C15 C16 1.459(17) .
C16 C17 1.385(16) .
C17 C18 1.408(16) .
C18 C19 1.421(16) .
C18 C23 1.436(15) .
C19 C20 1.347(13) .
C20 C21 1.398(16) .
C21 C22 1.354(12) .
C22 C23 1.436(12) .
C24 O5 1.234(12) .
C24 O6 1.302(12) .
C24 C53 1.533(14) 2_666
C24 Gd1 2.849(10) .
C25 O11 1.241(12) .
C25 O7 1.292(12) .
C25 C26 1.498(13) .
C25 Gd2 2.824(10) .
C26 C31 1.388(13) .
C26 C27 1.390(14) .
C27 C28 1.423(13) .
C28 N2 1.375(13) .
C28 C29 1.388(13) .
C29 C30 1.382(14) .
C30 C31 1.386(13) .
C30 C32 1.498(14) 2_566
C32 O9 1.251(12) .
C32 O10 1.262(12) .
C32 C30 1.498(14) 2_566
C32 Gd1 2.803(10) .
C33 N2 1.455(12) .
C33 C34 1.510(14) .
C34 C35 1.382(16) .
C34 C47 1.439(12) .
C35 C36 1.436(15) .
C35 C40 1.453(14) .
C36 C37 1.352(17) .
C37 C38 1.413(19) .
C38 C39 1.352(18) .
C39 C40 1.424(16) .
C40 C41 1.401(15) .
C41 C42 1.413(16) .
C42 C43 1.397(16) .
C42 C47 1.438(14) .
C43 C44 1.363(13) .
C44 C45 1.430(17) .
C45 C46 1.377(13) .
C46 C47 1.440(12) .
C48 O12 1.232(11) .
C48 O13 1.269(11) .
C48 C49 1.504(14) .
C48 Gd2 2.776(10) .
C49 C54 1.387(13) .
C49 C50 1.413(13) .
C50 C51 1.376(14) .
C51 C52 1.371(14) .
C51 N3 1.381(13) .
C52 C53 1.405(13) .
C53 C54 1.380(14) .
C53 C24 1.533(14) 2_666
C55 N3 1.494(13) .
C55 C56 1.513(13) .
C56 C57 1.406(15) .
C56 C69 1.416(15) .
C57 C58 1.442(16) .
C57 C62 1.463(15) .
C58 C59 1.361(17) .
C59 C60 1.415(17) .
C60 C61 1.353(17) .
C61 C62 1.442(17) .
C62 C63 1.417(17) .
C63 C64 1.358(17) .
C64 C65 1.380(17) .
C64 C69 1.450(14) .
C65 C66 1.360(19) .
C66 C67 1.408(18) .
C67 C68 1.370(16) .
C68 C69 1.427(16) .
C70 O8 1.262(13) .
C70 N4 1.330(13) .
C71 N4 1.457(13) .
C72 N4 1.463(14) .
O1 Gd1 2.490(7) .
O2 Gd1 2.387(7) .
O3 Gd1 2.431(7) 2_556
O3 Gd2 2.530(7) 2_556
O4 Gd2 2.408(7) 2_556
O5 Gd1 2.483(7) .
O6 Gd2 2.361(7) .
O6 Gd1 2.522(7) .
O7 Gd1 2.410(7) .
O7 Gd2 2.486(7) .
O8 Gd1 2.350(7) .
O9 Gd1 2.441(6) .
O10 Gd1 2.451(7) .
O11 Gd2 2.430(6) .
O12 Gd2 2.450(7) .
O13 Gd2 2.411(7) .
O14 C73 1.276(18) .
O14 Gd2 2.374(8) .
O15 Gd2 2.404(7) .
Gd1 O3 2.431(7) 2_556
Gd2 O4 2.408(7) 2_556
Gd2 O3 2.530(7) 2_556
Gd2 C8 2.839(9) 2_556
C73 N5 1.31(2) .
N5 C74 1.461(18) .
N5 C75 1.490(17) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.285 0.781 0.633 371 191 ' '
2 0.500 0.500 1.000 112 54 ' '
3 0.715 0.219 0.367 371 191 ' '
