#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:16:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180255 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/41/7114198.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_7114198
loop_
_publ_author_name
'Aime, Silvio'
'Barge, Alessandro'
'Batsanov, Andrei S.'
'Botta, Mauro'
'Castelli, Daniela Delli'
'Fedeli, Franco'
'Mortillaro, Armando'
'Parker, David'
'Puschmann, Horst'
_publ_section_title
;
 Controlling the variation of axial water exchange rates in macrocyclic
 lanthanide(iii) complexesElectronic supplementary information (ESI)
 available: experimental section. See
 http://www.rsc.org/suppdata/cc/b2/b202862j/
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              1120
_journal_paper_doi               10.1039/b202862j
_journal_year                    2002
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H66 Gd N8 O5 3+,3(N O3 1-),5(H2 O)'
_chemical_formula_sum            'C48 H76 Gd N11 O19'
_chemical_formula_weight         1268.45
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.13(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.290(6)
_cell_length_b                   11.271(3)
_cell_length_c                   22.244(6)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.5115
_cell_measurement_theta_min      2.3205
_cell_volume                     5662(3)
_computing_cell_refinement       'SMART version 5.625 (Bruker, 2001)'
_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART 6000 CCD area detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33975
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS (Sheldrick, 1998), R(int)=0.065 before correction'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         14382
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0237P)²+5.4307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0482
_reflns_Friedel_coverage         0.91
_reflns_number_gt                14112
_reflns_number_total             14382
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b202862j.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7114198
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.5000 0.268594(11) 0.5000 0.01954(4) Uani 1 2 d S . .
O1 O 0.5000 0.0600(3) 0.5000 0.0389(6) Uani 1 2 d S . .
H01 H 0.4809(15) 0.015(3) 0.5127(16) 0.047(9) Uiso 1 1 d . . .
O11 O 0.59670(7) 0.20443(15) 0.54603(7) 0.0307(4) Uani 1 1 d . . .
O21 O 0.52691(6) 0.20423(13) 0.40937(6) 0.0243(3) Uani 1 1 d . . .
N1 N 0.55896(8) 0.40951(17) 0.58950(8) 0.0241(3) Uani 1 1 d . . .
N2 N 0.57401(8) 0.41360(16) 0.46029(8) 0.0228(3) Uani 1 1 d . . .
N11 N 0.67839(8) 0.19156(19) 0.62376(8) 0.0282(4) Uani 1 1 d . . .
H1N H 0.7013(13) 0.214(3) 0.6584(14) 0.041(8) Uiso 1 1 d . . .
N21 N 0.58713(8) 0.18884(18) 0.34470(8) 0.0235(3) Uani 1 1 d . . .
H2N H 0.6126(12) 0.220(3) 0.3303(12) 0.030(7) Uiso 1 1 d . . .
C1 C 0.59213(10) 0.5044(2) 0.56574(10) 0.0286(4) Uani 1 1 d . . .
H011 H 0.6239 0.5348 0.6004 0.037 Uiso 1 1 d R . .
H012 H 0.5647 0.5709 0.5503 0.037 Uiso 1 1 d R . .
C2 C 0.61940(9) 0.4639(2) 0.51351(10) 0.0275(4) Uani 1 1 d . . .
H021 H 0.6394 0.5317 0.4989 0.036 Uiso 1 1 d R . .
H022 H 0.6497 0.4025 0.5297 0.036 Uiso 1 1 d R . .
C3 C 0.53805(10) 0.5123(2) 0.42447(10) 0.0273(4) Uani 1 1 d . . .
H031 H 0.5629 0.5575 0.4023 0.035 Uiso 1 1 d R . .
H032 H 0.5258 0.5670 0.4539 0.035 Uiso 1 1 d R . .
C4 C 0.48297(9) 0.4677(2) 0.37818(10) 0.0276(4) Uani 1 1 d . . .
H041 H 0.4629 0.5349 0.3529 0.036 Uiso 1 1 d R . .
H042 H 0.4947 0.4097 0.3500 0.036 Uiso 1 1 d R . .
C10 C 0.60038(10) 0.3308(2) 0.63323(10) 0.0274(5) Uani 1 1 d . . .
H101 H 0.5788 0.2910 0.6608 0.036 Uiso 1 1 d R . .
H102 H 0.6326 0.3788 0.6593 0.036 Uiso 1 1 d R . .
C11 C 0.62629(9) 0.2387(2) 0.59821(9) 0.0269(4) Uani 1 1 d . . .
C12 C 0.70187(10) 0.0943(2) 0.59215(10) 0.0284(4) Uani 1 1 d . . .
H12 H 0.6680 0.0407 0.5734 0.034 Uiso 1 1 d R . .
C13 C 0.74605(11) 0.0225(2) 0.63978(11) 0.0351(5) Uani 1 1 d . . .
H131 H 0.7777 0.0752 0.6618 0.037(4) Uiso 1 1 d R . .
H132 H 0.7630 -0.0399 0.6187 0.037(4) Uiso 1 1 d R . .
H133 H 0.7264 -0.0137 0.6695 0.037(4) Uiso 1 1 d R . .
C14 C 0.72749(11) 0.1409(2) 0.54102(10) 0.0317(5) Uani 1 1 d . . .
C15 C 0.77039(15) 0.2272(4) 0.55231(15) 0.0517(8) Uani 1 1 d . . .
H15 H 0.7832 0.2605 0.5926 0.062 Uiso 1 1 d R . .
C16 C 0.7949(2) 0.2665(4) 0.5048(2) 0.0710(12) Uani 1 1 d . . .
H16 H 0.8239 0.3275 0.5124 0.085 Uiso 1 1 d R . .
C17 C 0.77677(17) 0.2178(3) 0.44634(15) 0.0597(9) Uani 1 1 d . . .
H17 H 0.7939 0.2445 0.4141 0.072 Uiso 1 1 d R . .
C18 C 0.73499(14) 0.1329(4) 0.43485(13) 0.0552(9) Uani 1 1 d . . .
H18 H 0.7232 0.0993 0.3945 0.066 Uiso 1 1 d R . .
C19 C 0.70941(12) 0.0938(3) 0.48149(12) 0.0443(6) Uani 1 1 d . . .
H19 H 0.6796 0.0343 0.4728 0.053 Uiso 1 1 d R . .
C20 C 0.60505(10) 0.3473(2) 0.42009(10) 0.0271(5) Uani 1 1 d . . .
H201 H 0.6439 0.3199 0.4452 0.035 Uiso 1 1 d R . .
H202 H 0.6124 0.4011 0.3876 0.035 Uiso 1 1 d R . .
C21 C 0.56952(8) 0.2422(2) 0.38993(8) 0.0226(4) Uani 1 1 d . . .
C22 C 0.56117(9) 0.07496(19) 0.32052(10) 0.0247(4) Uani 1 1 d . . .
H22 H 0.5588 0.0239 0.3566 0.030 Uiso 1 1 d R . .
C23 C 0.60244(10) 0.0144(2) 0.28637(12) 0.0333(5) Uani 1 1 d . . .
H231 H 0.6058 0.0636 0.2511 0.040(5) Uiso 1 1 d R . .
H232 H 0.5864 -0.0635 0.2714 0.040(5) Uiso 1 1 d R . .
H233 H 0.6417 0.0045 0.3146 0.040(5) Uiso 1 1 d R . .
C24 C 0.49932(9) 0.08901(19) 0.27967(10) 0.0237(4) Uani 1 1 d . . .
C25 C 0.48670(10) 0.17389(19) 0.23340(10) 0.0275(4) Uani 1 1 d . . .
H25 H 0.5166 0.2283 0.2291 0.033 Uiso 1 1 d R . .
C26 C 0.43039(11) 0.1811(2) 0.19335(10) 0.0326(5) Uani 1 1 d . . .
H26 H 0.4220 0.2397 0.1618 0.039 Uiso 1 1 d R . .
C27 C 0.38745(11) 0.1021(3) 0.19983(13) 0.0420(6) Uani 1 1 d . . .
H27 H 0.3494 0.1050 0.1720 0.050 Uiso 1 1 d R . .
C28 C 0.39893(12) 0.0182(3) 0.24635(17) 0.0520(8) Uani 1 1 d . . .
H28 H 0.3687 -0.0353 0.2509 0.062 Uiso 1 1 d R . .
C29 C 0.45487(11) 0.0121(2) 0.28657(13) 0.0392(6) Uani 1 1 d . . .
H29 H 0.4626 -0.0449 0.3190 0.047 Uiso 1 1 d R . .
Gd2 Gd 0.5000 0.730731(8) 0.0000 0.01314(3) Uani 1 2 d S . .
O2 O 0.5000 0.51933(18) 0.0000 0.0224(4) Uani 1 2 d S . .
H02 H 0.4836(16) 0.476(3) 0.0182(17) 0.056(10) Uiso 1 1 d . . .
O31 O 0.58987(6) 0.66959(12) 0.06778(6) 0.0192(3) Uani 1 1 d . . .
O41 O 0.54623(6) 0.66629(12) -0.07675(6) 0.0196(3) Uani 1 1 d . . .
N3 N 0.53851(7) 0.87485(14) 0.09604(7) 0.0173(3) Uani 1 1 d . . .
N4 N 0.58554(7) 0.87627(14) -0.01850(7) 0.0180(3) Uani 1 1 d . . .
N31 N 0.65863(7) 0.67039(15) 0.15818(7) 0.0191(3) Uani 1 1 d . . .
H3N H 0.6716(10) 0.708(2) 0.1906(11) 0.017(6) Uiso 1 1 d . . .
N41 N 0.61860(8) 0.65773(15) -0.12728(8) 0.0224(3) Uani 1 1 d . . .
H4N H 0.6527(12) 0.691(3) -0.1319(12) 0.035(7) Uiso 1 1 d . . .
C5 C 0.57607(9) 0.97119(17) 0.08019(9) 0.0221(4) Uani 1 1 d . . .
H51 H 0.5995 1.0072 0.1191 0.029 Uiso 1 1 d R . .
H52 H 0.5499 1.0336 0.0569 0.029 Uiso 1 1 d R . .
C6 C 0.61795(9) 0.93022(18) 0.04161(9) 0.0211(4) Uani 1 1 d . . .
H61 H 0.6415 0.9986 0.0333 0.027 Uiso 1 1 d R . .
H62 H 0.6457 0.8709 0.0656 0.027 Uiso 1 1 d R . .
C7 C 0.56004(9) 0.97262(17) -0.06235(9) 0.0219(4) Uani 1 1 d . . .
H71 H 0.5921 1.0094 -0.0782 0.028 Uiso 1 1 d R . .
H72 H 0.5436 1.0345 -0.0397 0.028 Uiso 1 1 d R . .
C8 C 0.51175(9) 0.92936(17) -0.11682(9) 0.0208(4) Uani 1 1 d . . .
H81 H 0.4969 0.9972 -0.1445 0.027 Uiso 1 1 d R . .
H82 H 0.5284 0.8703 -0.1408 0.027 Uiso 1 1 d R . .
C30 C 0.57380(8) 0.80088(18) 0.14663(8) 0.0199(3) Uani 1 1 d . . .
H301 H 0.5471 0.7607 0.1687 0.026 Uiso 1 1 d R . .
H302 H 0.6012 0.8521 0.1768 0.026 Uiso 1 1 d R . .
C31 C 0.60892(8) 0.70936(16) 0.12129(9) 0.0164(4) Uani 1 1 d . . .
C32 C 0.69273(8) 0.57573(17) 0.13748(9) 0.0203(4) Uani 1 1 d . . .
H32 H 0.6644 0.5131 0.1166 0.024 Uiso 1 1 d R . .
C33 C 0.73458(11) 0.5210(3) 0.19415(12) 0.0267(5) Uani 1 1 d . . .
H331 H 0.7606 0.5826 0.2172 0.033(4) Uiso 1 1 d R . .
H332 H 0.7586 0.4597 0.1808 0.033(4) Uiso 1 1 d R . .
H333 H 0.7115 0.4853 0.2209 0.033(4) Uiso 1 1 d R . .
C34 C 0.72539(8) 0.62320(18) 0.09125(9) 0.0215(4) Uani 1 1 d . . .
C35 C 0.75701(8) 0.7290(2) 0.10211(9) 0.0251(4) Uani 1 1 d . . .
H35 H 0.7566 0.7746 0.1379 0.030 Uiso 1 1 d R . .
C36 C 0.78898(11) 0.7681(3) 0.06037(11) 0.0327(5) Uani 1 1 d . . .
H36 H 0.8116 0.8390 0.0687 0.039 Uiso 1 1 d R . .
C37 C 0.78783(10) 0.7036(3) 0.00694(12) 0.0364(7) Uani 1 1 d . . .
H37 H 0.8089 0.7314 -0.0219 0.044 Uiso 1 1 d R . .
C38 C 0.75587(11) 0.5993(2) -0.00436(11) 0.0352(5) Uani 1 1 d . . .
H38 H 0.7553 0.5548 -0.0408 0.042 Uiso 1 1 d R . .
C39 C 0.72478(10) 0.5588(2) 0.03765(10) 0.0285(4) Uani 1 1 d . . .
H39 H 0.7030 0.4868 0.0298 0.034 Uiso 1 1 d R . .
C40 C 0.62685(8) 0.80259(18) -0.04381(9) 0.0215(4) Uani 1 1 d . . .
H401 H 0.6567 0.7670 -0.0091 0.028 Uiso 1 1 d R . .
H402 H 0.6479 0.8533 -0.0678 0.028 Uiso 1 1 d R . .
C41 C 0.59433(9) 0.70469(18) -0.08494(9) 0.0188(4) Uani 1 1 d . . .
C42 C 0.59092(10) 0.55465(18) -0.16363(10) 0.0249(4) Uani 1 1 d . . .
H42 H 0.5837 0.4925 -0.1342 0.030 Uiso 1 1 d R . .
C43 C 0.63351(11) 0.5038(2) -0.19947(11) 0.0308(5) Uani 1 1 d . . .
H431 H 0.6394 0.5620 -0.2302 0.038(4) Uiso 1 1 d R . .
H432 H 0.6167 0.4309 -0.2207 0.038(4) Uiso 1 1 d R . .
H433 H 0.6716 0.4859 -0.1707 0.038(4) Uiso 1 1 d R . .
C44 C 0.53184(10) 0.58694(18) -0.20697(10) 0.0250(4) Uani 1 1 d . . .
C45 C 0.52661(10) 0.6835(2) -0.24667(10) 0.0291(4) Uani 1 1 d . . .
H45 H 0.5602 0.7317 -0.2462 0.035 Uiso 1 1 d R . .
C46 C 0.47265(11) 0.7102(2) -0.28732(11) 0.0367(6) Uani 1 1 d . . .
H46 H 0.4692 0.7762 -0.3146 0.044 Uiso 1 1 d R . .
C47 C 0.42331(12) 0.6402(3) -0.28795(12) 0.0426(6) Uani 1 1 d . . .
H47 H 0.3862 0.6590 -0.3151 0.051 Uiso 1 1 d R . .
C48 C 0.42790(12) 0.5437(3) -0.24921(13) 0.0418(6) Uani 1 1 d . . .
H48 H 0.3944 0.4947 -0.2509 0.050 Uiso 1 1 d R . .
C49 C 0.48204(11) 0.5174(2) -0.20845(12) 0.0337(5) Uani 1 1 d . . .
H49 H 0.4848 0.4523 -0.1808 0.040 Uiso 1 1 d R . .
N5 N 0.73491(8) 0.89343(17) 0.26178(9) 0.0261(4) Uani 1 1 d . . .
O51 O 0.76680(9) 0.9545(2) 0.30424(10) 0.0372(5) Uani 1 1 d . . .
O52 O 0.70767(8) 0.93970(16) 0.21270(8) 0.0358(4) Uani 1 1 d . . .
O53 O 0.73050(8) 0.78326(15) 0.27002(8) 0.0382(4) Uani 1 1 d . . .
N7 N 0.60127(10) 0.2652(2) 0.10936(10) 0.0390(5) Uani 1 1 d . . .
O71A O 0.59288(16) 0.2376(3) 0.05321(14) 0.0397(9) Uiso 0.578(7) 1 d P A 1
O72A O 0.6502(2) 0.2810(4) 0.1418(3) 0.0641(13) Uiso 0.578(7) 1 d P A 1
O73A O 0.5591(2) 0.2591(3) 0.13492(19) 0.0519(11) Uiso 0.578(7) 1 d P A 1
O71B O 0.5608(4) 0.2432(7) 0.0581(3) 0.081(2) Uiso 0.422(7) 1 d P A 2
O72B O 0.6516(3) 0.2878(7) 0.1084(4) 0.078(2) Uiso 0.422(7) 1 d P A 2
O73B O 0.5877(3) 0.2840(7) 0.1560(3) 0.068(2) Uiso 0.422(7) 1 d P A 2
O2W O 0.66340(9) 0.29350(17) 0.27801(10) 0.0356(4) Uani 1 1 d . . .
H2W1 H 0.6991(14) 0.271(3) 0.2819(14) 0.040(8) Uiso 1 1 d . . .
H2W2 H 0.6486(14) 0.282(3) 0.2484(15) 0.041(10) Uiso 1 1 d . . .
O3W O 0.44930(11) 0.34641(18) 0.06070(11) 0.0513(5) Uani 1 1 d . . .
H3W1 H 0.4841 0.3202 0.0788 0.077 Uiso 1 1 d R . .
H3W2 H 0.4257 0.3372 0.0196 0.077 Uiso 1 1 d R . .
N6 N 0.90879(13) 1.2925(2) 0.38209(13) 0.0468(7) Uani 1 1 d . . .
O61 O 0.88998(11) 1.2485(3) 0.33979(14) 0.0745(8) Uani 1 1 d . . .
O62 O 0.96699(12) 1.2644(2) 0.41152(14) 0.0740(7) Uani 1 1 d . . .
O63 O 0.88852(18) 1.3631(4) 0.41077(18) 0.1193(15) Uani 1 1 d . . .
O1W O 0.77439(9) 1.19829(18) 0.27928(8) 0.0364(4) Uani 1 1 d . . .
H1W1 H 0.8095(18) 1.210(4) 0.2970(18) 0.077(13) Uiso 1 1 d . . .
H1W2 H 0.7748(16) 1.122(4) 0.2849(17) 0.062(11) Uiso 1 1 d . . .
O4W O 1.06651(13) 1.3963(2) 0.46300(19) 0.0898(10) Uani 1 1 d . . .
H4W1 H 1.0348 1.3363 0.4287 0.135 Uiso 1 1 d R . .
H4W2 H 1.0824 1.3726 0.5049 0.135 Uiso 1 1 d R . .
O5W O 0.77567(9) 1.2371(2) 0.15472(9) 0.0465(5) Uani 1 1 d . . .
H5W1 H 0.7320(18) 1.244(4) 0.1377(18) 0.078(12) Uiso 1 1 d . . .
H5W2 H 0.7759(15) 1.222(4) 0.1885(16) 0.054(10) Uiso 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'
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'
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
O11 Gd1 O11 144.14(9) 2_656 .
O11 Gd1 O1 72.07(4) 2_656 .
O11 Gd1 O1 72.07(4) . .
O11 Gd1 O21 87.68(5) 2_656 .
O11 Gd1 O21 81.48(5) . .
O1 Gd1 O21 72.15(4) . .
O11 Gd1 O21 81.48(5) 2_656 2_656
O11 Gd1 O21 87.68(5) . 2_656
O1 Gd1 O21 72.15(4) . 2_656
O21 Gd1 O21 144.29(7) . 2_656
O11 Gd1 N1 65.90(5) 2_656 2_656
O11 Gd1 N1 140.99(6) . 2_656
O1 Gd1 N1 126.78(4) . 2_656
O21 Gd1 N1 74.95(5) . 2_656
O21 Gd1 N1 128.81(5) 2_656 2_656
O11 Gd1 N1 140.99(6) 2_656 .
O11 Gd1 N1 65.90(5) . .
O1 Gd1 N1 126.78(4) . .
O21 Gd1 N1 128.81(5) . .
O21 Gd1 N1 74.95(5) 2_656 .
N1 Gd1 N1 106.44(8) 2_656 .
O11 Gd1 N2 72.89(6) 2_656 2_656
O11 Gd1 N2 132.09(5) . 2_656
O1 Gd1 N2 127.63(4) . 2_656
O21 Gd1 N2 142.57(5) . 2_656
O21 Gd1 N2 65.18(5) 2_656 2_656
N1 Gd1 N2 67.98(5) 2_656 2_656
N1 Gd1 N2 69.13(5) . 2_656
O11 Gd1 N2 132.09(5) 2_656 .
O11 Gd1 N2 72.89(6) . .
O1 Gd1 N2 127.63(4) . .
O21 Gd1 N2 65.18(5) . .
O21 Gd1 N2 142.57(5) 2_656 .
N1 Gd1 N2 69.13(5) 2_656 .
N1 Gd1 N2 67.98(5) . .
N2 Gd1 N2 104.75(8) 2_656 .
C11 O11 Gd1 123.97(14) . .
C21 O21 Gd1 125.94(13) . .
C10 N1 C1 110.56(17) . .
C10 N1 C4 110.05(16) . 2_656
C1 N1 C4 108.11(17) . 2_656
C10 N1 Gd1 105.56(13) . .
C1 N1 Gd1 112.45(12) . .
C4 N1 Gd1 110.11(12) 2_656 .
C20 N2 C2 108.33(16) . .
C20 N2 C3 110.18(17) . .
C2 N2 C3 109.61(17) . .
C20 N2 Gd1 109.84(13) . .
C2 N2 Gd1 110.99(12) . .
C3 N2 Gd1 107.88(12) . .
C11 N11 C12 120.14(18) . .
C21 N21 C22 120.13(18) . .
N1 C1 C2 113.81(18) . .
N2 C2 C1 111.85(17) . .
N2 C3 C4 112.62(18) . .
N1 C4 C3 111.14(16) 2_656 .
N1 C10 C11 110.51(16) . .
O11 C11 N11 120.9(2) . .
O11 C11 C10 119.33(18) . .
N11 C11 C10 119.75(18) . .
N11 C12 C14 111.24(19) . .
N11 C12 C13 109.27(18) . .
C14 C12 C13 112.84(19) . .
C15 C14 C19 118.8(3) . .
C15 C14 C12 121.0(2) . .
C19 C14 C12 120.2(2) . .
C14 C15 C16 120.1(3) . .
C17 C16 C15 120.1(4) . .
C18 C17 C16 120.2(3) . .
C17 C18 C19 120.5(3) . .
C18 C19 C14 120.3(3) . .
N2 C20 C21 111.69(17) . .
O21 C21 N21 121.8(2) . .
O21 C21 C20 120.76(18) . .
N21 C21 C20 117.30(18) . .
N21 C22 C24 112.11(17) . .
N21 C22 C23 108.74(17) . .
C24 C22 C23 111.81(18) . .
C25 C24 C29 119.1(2) . .
C25 C24 C22 121.18(19) . .
C29 C24 C22 119.7(2) . .
C24 C25 C26 120.7(2) . .
C27 C26 C25 119.4(2) . .
C26 C27 C28 120.7(2) . .
C27 C28 C29 119.7(3) . .
C24 C29 C28 120.4(2) . .
O41 Gd2 O41 143.92(6) 2_655 .
O41 Gd2 O31 83.20(5) 2_655 2_655
O41 Gd2 O31 86.44(5) . 2_655
O41 Gd2 O31 86.44(5) 2_655 .
O41 Gd2 O31 83.20(5) . .
O31 Gd2 O31 146.10(6) 2_655 .
O41 Gd2 O2 71.96(3) 2_655 .
O41 Gd2 O2 71.96(3) . .
O31 Gd2 O2 73.05(3) 2_655 .
O31 Gd2 O2 73.05(3) . .
O41 Gd2 N3 74.28(5) 2_655 .
O41 Gd2 N3 130.49(5) . .
O31 Gd2 N3 139.72(5) 2_655 .
O31 Gd2 N3 66.00(5) . .
O2 Gd2 N3 127.65(3) . .
O41 Gd2 N3 130.49(5) 2_655 2_655
O41 Gd2 N3 74.28(5) . 2_655
O31 Gd2 N3 66.00(5) 2_655 2_655
O31 Gd2 N3 139.72(5) . 2_655
O2 Gd2 N3 127.65(3) . 2_655
N3 Gd2 N3 104.70(7) . 2_655
O41 Gd2 N4 65.70(5) 2_655 2_655
O41 Gd2 N4 142.13(5) . 2_655
O31 Gd2 N4 72.64(5) 2_655 2_655
O31 Gd2 N4 130.85(5) . 2_655
O2 Gd2 N4 127.59(3) . 2_655
N3 Gd2 N4 67.76(5) . 2_655
N3 Gd2 N4 68.47(5) 2_655 2_655
O41 Gd2 N4 142.13(5) 2_655 .
O41 Gd2 N4 65.70(5) . .
O31 Gd2 N4 130.85(5) 2_655 .
O31 Gd2 N4 72.64(5) . .
O2 Gd2 N4 127.59(3) . .
N3 Gd2 N4 68.47(5) . .
N3 Gd2 N4 67.76(5) 2_655 .
N4 Gd2 N4 104.81(7) 2_655 .
C31 O31 Gd2 123.84(12) . .
C41 O41 Gd2 125.71(12) . .
C30 N3 C5 109.97(15) . .
C30 N3 C8 109.20(14) . 2_655
C5 N3 C8 108.88(15) . 2_655
C30 N3 Gd2 106.43(11) . .
C5 N3 Gd2 110.95(11) . .
C8 N3 Gd2 111.36(11) 2_655 .
C40 N4 C7 110.69(15) . .
C40 N4 C6 109.57(15) . .
C7 N4 C6 108.91(15) . .
C40 N4 Gd2 106.87(11) . .
C7 N4 Gd2 110.76(11) . .
C6 N4 Gd2 110.03(11) . .
C31 N31 C32 120.38(16) . .
C41 N41 C42 120.10(17) . .
N3 C5 C6 114.02(15) . .
N4 C6 C5 112.03(16) . .
N4 C7 C8 112.91(16) . .
N3 C8 C7 111.68(15) 2_655 .
N3 C30 C31 110.65(14) . .
O31 C31 N31 121.81(17) . .
O31 C31 C30 120.21(16) . .
N31 C31 C30 117.94(16) . .
N31 C32 C34 110.80(16) . .
N31 C32 C33 108.67(17) . .
C34 C32 C33 112.22(17) . .
C35 C34 C39 119.33(19) . .
C35 C34 C32 121.05(17) . .
C39 C34 C32 119.61(19) . .
C34 C35 C36 120.0(2) . .
C37 C36 C35 120.1(3) . .
C38 C37 C36 119.9(2) . .
C37 C38 C39 120.2(2) . .
C38 C39 C34 120.4(2) . .
N4 C40 C41 111.28(15) . .
O41 C41 N41 121.17(18) . .
O41 C41 C40 119.75(16) . .
N41 C41 C40 119.01(17) . .
N41 C42 C44 111.54(17) . .
N41 C42 C43 109.24(17) . .
C44 C42 C43 111.19(18) . .
C45 C44 C49 118.9(2) . .
C45 C44 C42 121.12(19) . .
C49 C44 C42 120.0(2) . .
C44 C45 C46 120.6(2) . .
C45 C46 C47 119.8(2) . .
C48 C47 C46 120.3(3) . .
C47 C48 C49 119.7(2) . .
C48 C49 C44 120.7(2) . .
O52 N5 O51 121.0(2) . .
O52 N5 O53 120.03(18) . .
O51 N5 O53 118.95(19) . .
O73B N7 O72A 82.2(4) . .
O73B N7 O72B 116.8(5) . .
O72A N7 O72B 36.6(4) . .
O73B N7 O73A 36.7(4) . .
O72A N7 O73A 118.0(4) . .
O72B N7 O73A 153.5(5) . .
O73B N7 O71A 155.9(5) . .
O72A N7 O71A 121.8(3) . .
O72B N7 O71A 87.1(4) . .
O73A N7 O71A 119.3(3) . .
O73B N7 O71B 120.6(5) . .
O72A N7 O71B 157.3(5) . .
O72B N7 O71B 121.3(5) . .
O73A N7 O71B 84.6(4) . .
O71A N7 O71B 35.5(3) . .
O61 N6 O63 131.2(4) . .
O61 N6 O62 117.1(3) . .
O63 N6 O62 111.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O11 2.3490(14) 2_656
Gd1 O11 2.3490(14) .
Gd1 O1 2.351(3) .
Gd1 O21 2.3665(13) .
Gd1 O21 2.3665(13) 2_656
Gd1 N1 2.6527(17) 2_656
Gd1 N1 2.6527(17) .
Gd1 N2 2.6770(17) 2_656
Gd1 N2 2.6770(17) .
O11 C11 1.257(2) .
O21 C21 1.251(2) .
N1 C10 1.485(3) .
N1 C1 1.490(3) .
N1 C4 1.498(3) 2_656
N2 C20 1.482(3) .
N2 C2 1.493(3) .
N2 C3 1.499(3) .
N11 C11 1.320(3) .
N11 C12 1.477(3) .
N21 C21 1.321(3) .
N21 C22 1.464(3) .
C1 C2 1.524(3) .
C3 C4 1.521(3) .
C4 N1 1.498(3) 2_656
C10 C11 1.509(3) .
C12 C14 1.502(3) .
C12 C13 1.518(3) .
C14 C15 1.373(4) .
C14 C19 1.393(3) .
C15 C16 1.391(5) .
C16 C17 1.378(6) .
C17 C18 1.344(5) .
C18 C19 1.388(4) .
C20 C21 1.505(3) .
C22 C24 1.512(3) .
C22 C23 1.524(3) .
C24 C25 1.383(3) .
C24 C29 1.387(3) .
C25 C26 1.396(3) .
C26 C27 1.372(4) .
C27 C28 1.379(4) .
C28 C29 1.390(4) .
Gd2 O41 2.3451(13) 2_655
Gd2 O41 2.3451(13) .
Gd2 O31 2.3639(13) 2_655
Gd2 O31 2.3639(13) .
Gd2 O2 2.383(2) .
Gd2 N3 2.6591(15) .
Gd2 N3 2.6591(15) 2_655
Gd2 N4 2.6889(16) 2_655
Gd2 N4 2.6889(16) .
O31 C31 1.248(2) .
O41 C41 1.255(2) .
N3 C30 1.478(2) .
N3 C5 1.490(2) .
N3 C8 1.492(2) 2_655
N4 C40 1.482(2) .
N4 C7 1.483(2) .
N4 C6 1.495(2) .
N31 C31 1.320(2) .
N31 C32 1.470(2) .
N41 C41 1.322(2) .
N41 C42 1.471(3) .
C5 C6 1.520(3) .
C7 C8 1.518(3) .
C8 N3 1.492(2) 2_655
C30 C31 1.509(3) .
C32 C34 1.518(3) .
C32 C33 1.523(3) .
C34 C35 1.392(3) .
C34 C39 1.393(3) .
C35 C36 1.396(3) .
C36 C37 1.388(4) .
C37 C38 1.381(4) .
C38 C39 1.392(3) .
C40 C41 1.513(3) .
C42 C44 1.519(3) .
C42 C43 1.528(3) .
C44 C45 1.388(3) .
C44 C49 1.394(3) .
C45 C46 1.390(3) .
C46 C47 1.391(4) .
C47 C48 1.375(4) .
C48 C49 1.394(4) .
N5 O52 1.236(2) .
N5 O51 1.255(3) .
N5 O53 1.263(3) .
N7 O73B 1.177(7) .
N7 O72A 1.204(5) .
N7 O72B 1.204(8) .
N7 O73A 1.252(5) .
N7 O71A 1.255(4) .
N7 O71B 1.313(8) .
N6 O61 1.059(4) .
N6 O63 1.187(4) .
N6 O62 1.390(4) .
