#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:04:57 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229251 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045469.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_7045469
loop_
_publ_author_name
'Gao, Hong-Ling'
'Huang, Shao-Xia'
'Zhou, Xiao-Pu'
'Liu, Zhen'
'Cui, Jian-Zhong'
_publ_section_title
;
 Magnetic properties and structure of tetranuclear lanthanide complexes
 based on 8-hydroxylquinoline Schiff base derivative and β-diketone
 coligand.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3503
_journal_page_last               3511
_journal_paper_doi               10.1039/c8dt00063h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C150 H106 Gd4 N18 O16'
_chemical_formula_sum            'C150 H106 Gd4 N18 O16'
_chemical_formula_weight         3045.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-01-26 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.726(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.966(3)
_cell_length_b                   18.828(2)
_cell_length_c                   22.200(4)
_cell_measurement_reflns_used    10952
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     7023.5(19)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.9437
              2theta: -15.0100
scan:
    Number of images: 300
               Slice: -105.0000 - 45.0000
         Image width: 0.5000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.9437
              2theta: -15.0100
scan:
    Number of images: 200
               Slice: -105.0000 - -5.0000
         Image width: 0.5000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 44.9437
              2theta: -15.0100
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            70323
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         3.114
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3032
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.015
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         16036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0741P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1354
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10480
_reflns_number_total             16036
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00063h2.cif
_cod_data_source_block           shelx_sq_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7045466--7045470.cif.'
_cod_original_cell_volume        7023.1(19)
_cod_database_code               7045469
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_max   0.801
_shelx_estimated_absorpt_t_min   0.699
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 O8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C39(H39),
 C40(H40), C41(H41), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C56(H56), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
  C71(H71), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Gd1 Gd 0.45962(2) 1.08137(2) 0.36477(2) 0.03064(9) Uani 1 1 d .
Gd2 Gd 0.40355(2) 0.94701(2) 0.45635(2) 0.03112(9) Uani 1 1 d .
O1 O 0.5955(2) 1.0799(2) 0.43831(19) 0.0346(9) Uani 1 1 d .
O2 O 0.3401(2) 1.0203(2) 0.36159(19) 0.0346(9) Uani 1 1 d .
O3 O 0.4828(2) 0.9573(2) 0.3894(2) 0.0355(9) Uani 1 1 d .
O4 O 0.5019(2) 1.1792(2) 0.32004(19) 0.0347(9) Uani 1 1 d .
O5 O 0.4023(3) 1.1823(2) 0.39351(19) 0.0391(10) Uani 1 1 d .
O6 O 0.4224(2) 0.8269(2) 0.4425(2) 0.0391(10) Uani 1 1 d .
O7 O 0.2817(2) 0.8886(2) 0.4331(2) 0.0390(10) Uani 1 1 d .
O8 O 0.4646(2) 1.0627(2) 0.47067(19) 0.0330(9) Uani 1 1 d .
H8 H 0.433306 1.099046 0.484525 0.040 Uiso 1 1 calc R
N1 N 0.6897(3) 0.9738(2) 0.5072(2) 0.0336(11) Uani 1 1 d .
N3 N 0.9767(5) 0.8549(3) 0.2248(4) 0.0644(18) Uani 1 1 d .
N4 N 0.3448(3) 1.0887(2) 0.2569(2) 0.0331(11) Uani 1 1 d .
N6 N -0.2286(5) 1.0679(4) 0.0074(5) 0.087(3) Uani 1 1 d .
N7 N 0.5186(3) 1.0141(2) 0.2919(2) 0.0342(11) Uani 1 1 d .
N9 N 0.9106(5) 0.6851(4) 0.2502(4) 0.071(2) Uani 1 1 d .
C1 C 0.7334(4) 0.9210(3) 0.5400(3) 0.0382(14) Uani 1 1 d .
H1 H 0.723612 0.903695 0.576738 0.046 Uiso 1 1 calc R
C2 C 0.7938(4) 0.8890(4) 0.5232(3) 0.0438(15) Uani 1 1 d .
H2 H 0.823662 0.850513 0.547644 0.053 Uiso 1 1 calc R
C3 C 0.8090(4) 0.9141(3) 0.4711(3) 0.0425(15) Uani 1 1 d .
H3 H 0.849235 0.892618 0.458718 0.051 Uiso 1 1 calc R
C4 C 0.7651(4) 0.9719(3) 0.4356(3) 0.0360(13) Uani 1 1 d .
C5 C 0.7783(4) 1.0017(3) 0.3807(3) 0.0399(14) Uani 1 1 d .
C6 C 0.7370(4) 1.0626(3) 0.3538(3) 0.0427(15) Uani 1 1 d .
H6 H 0.748688 1.085720 0.320204 0.051 Uiso 1 1 calc R
C7 C 0.6787(4) 1.0911(3) 0.3746(3) 0.0403(15) Uani 1 1 d .
H7 H 0.652857 1.133762 0.355531 0.048 Uiso 1 1 calc R
C8 C 0.6576(4) 1.0593(3) 0.4218(3) 0.0350(13) Uani 1 1 d .
C9 C 0.7053(4) 1.0001(3) 0.4553(3) 0.0354(13) Uani 1 1 d .
N2 N 0.8342(3) 0.9673(3) 0.3603(3) 0.0450(13) Uani 1 1 d .
C11 C 0.8230(4) 0.9668(4) 0.3003(3) 0.0471(16) Uani 1 1 d .
H11 H 0.778813 0.991781 0.271500 0.056 Uiso 1 1 calc R
C12 C 0.8770(4) 0.9284(3) 0.2741(3) 0.0441(16) Uani 1 1 d .
C13 C 0.8567(5) 0.9176(4) 0.2099(4) 0.060(2) Uani 1 1 d .
H13 H 0.807453 0.934844 0.180565 0.072 Uiso 1 1 calc R
C14 C 0.9095(5) 0.8806(5) 0.1873(4) 0.067(2) Uani 1 1 d .
H14 H 0.895168 0.874147 0.142177 0.080 Uiso 1 1 calc R
C15 C 0.9964(5) 0.8654(4) 0.2877(4) 0.067(2) Uani 1 1 d .
H15 H 1.045839 0.847145 0.315634 0.080 Uiso 1 1 calc R
C16 C 0.9494(5) 0.9010(4) 0.3144(4) 0.059(2) Uani 1 1 d .
H16 H 0.965885 0.906969 0.359773 0.071 Uiso 1 1 calc R
C17 C 0.3466(4) 1.1214(3) 0.2049(3) 0.0408(15) Uani 1 1 d .
H17 H 0.392958 1.147695 0.207967 0.049 Uiso 1 1 calc R
C18 C 0.2836(4) 1.1197(4) 0.1450(3) 0.0446(16) Uani 1 1 d .
H18 H 0.289502 1.141183 0.108183 0.053 Uiso 1 1 calc R
C19 C 0.2141(4) 1.0867(3) 0.1403(3) 0.0429(15) Uani 1 1 d .
H19 H 0.170492 1.086490 0.100534 0.052 Uiso 1 1 calc R
C20 C 0.2076(4) 1.0530(3) 0.1947(3) 0.0385(14) Uani 1 1 d .
C21 C 0.1367(4) 1.0204(3) 0.1959(3) 0.0439(15) Uani 1 1 d .
C22 C 0.1375(4) 0.9865(4) 0.2506(3) 0.0485(17) Uani 1 1 d .
H22 H 0.090462 0.963553 0.250620 0.058 Uiso 1 1 calc R
C23 C 0.2060(4) 0.9846(3) 0.3070(3) 0.0417(15) Uani 1 1 d .
H23 H 0.204447 0.959458 0.343691 0.050 Uiso 1 1 calc R
C24 C 0.2758(4) 1.0189(3) 0.3098(3) 0.0374(14) Uani 1 1 d .
C25 C 0.2761(4) 1.0535(3) 0.2527(3) 0.0343(13) Uani 1 1 d .
N5 N 0.0667(3) 1.0274(3) 0.1399(3) 0.0521(14) Uani 1 1 d .
C27 C 0.0020(4) 1.0380(4) 0.1502(4) 0.0552(19) Uani 1 1 d .
H27 H 0.004224 1.040734 0.193515 0.066 Uiso 1 1 calc R
C28 C -0.0761(4) 1.0461(4) 0.0983(4) 0.059(2) Uani 1 1 d .
C29 C -0.0890(5) 1.0396(4) 0.0332(5) 0.072(2) Uani 1 1 d .
H29 H -0.046970 1.027952 0.018353 0.086 Uiso 1 1 calc R
C30 C -0.1670(6) 1.0511(5) -0.0101(5) 0.082(3) Uani 1 1 d .
H30 H -0.176463 1.046588 -0.054833 0.098 Uiso 1 1 calc R
C31 C -0.2140(5) 1.0749(4) 0.0700(6) 0.077(3) Uani 1 1 d .
H31 H -0.256663 1.087851 0.083699 0.092 Uiso 1 1 calc R
C32 C -0.1404(5) 1.0642(4) 0.1158(5) 0.070(2) Uani 1 1 d .
H32 H -0.133202 1.069266 0.160099 0.083 Uiso 1 1 calc R
C33 C 0.5512(3) 0.9500(3) 0.3157(3) 0.0353(13) Uani 1 1 d .
C34 C 0.5336(4) 0.9218(3) 0.3698(3) 0.0337(13) Uani 1 1 d .
C35 C 0.5720(4) 0.8601(3) 0.3975(3) 0.0357(13) Uani 1 1 d .
H35 H 0.562250 0.841030 0.433606 0.043 Uiso 1 1 calc R
C36 C 0.6243(4) 0.8250(3) 0.3747(3) 0.0407(15) Uani 1 1 d .
H36 H 0.650335 0.783539 0.396476 0.049 Uiso 1 1 calc R
C37 C 0.6399(4) 0.8478(3) 0.3218(3) 0.0383(14) Uani 1 1 d .
C38 C 0.6018(4) 0.9113(3) 0.2911(3) 0.0359(13) Uani 1 1 d .
C39 C 0.6155(4) 0.9412(4) 0.2378(3) 0.0427(15) Uani 1 1 d .
H39 H 0.647608 0.916721 0.218578 0.051 Uiso 1 1 calc R
C40 C 0.5825(4) 1.0057(4) 0.2134(3) 0.0490(17) Uani 1 1 d .
H40 H 0.591382 1.026307 0.177455 0.059 Uiso 1 1 calc R
C41 C 0.5359(4) 1.0399(4) 0.2428(3) 0.0455(16) Uani 1 1 d .
H41 H 0.514804 1.085114 0.226484 0.055 Uiso 1 1 calc R
N8 N 0.6901(3) 0.8140(3) 0.2933(3) 0.0411(12) Uani 1 1 d .
C43 C 0.7549(4) 0.7859(3) 0.3295(3) 0.0424(15) Uani 1 1 d .
H43 H 0.769230 0.787987 0.375005 0.051 Uiso 1 1 calc R
C44 C 0.8072(4) 0.7506(3) 0.3018(3) 0.0464(16) Uani 1 1 d .
C45 C 0.8840(5) 0.7324(4) 0.3407(4) 0.063(2) Uani 1 1 d .
H45 H 0.902879 0.740474 0.385864 0.076 Uiso 1 1 calc R
C46 C 0.9324(5) 0.7016(4) 0.3107(6) 0.076(3) Uani 1 1 d .
H46 H 0.986035 0.691827 0.336812 0.091 Uiso 1 1 calc R
C47 C 0.8375(6) 0.7019(4) 0.2143(5) 0.070(2) Uani 1 1 d .
H47 H 0.820729 0.691451 0.169556 0.083 Uiso 1 1 calc R
C48 C 0.7833(5) 0.7338(4) 0.2368(4) 0.0554(18) Uani 1 1 d .
H48 H 0.730789 0.743924 0.208482 0.066 Uiso 1 1 calc R
C49 C 0.5736(4) 1.2680(4) 0.2546(3) 0.0478(17) Uani 1 1 d .
H49 H 0.549539 1.225727 0.233154 0.057 Uiso 1 1 calc R
C50 C 0.6199(5) 1.3084(4) 0.2292(4) 0.0575(19) Uani 1 1 d .
H50 H 0.626695 1.294093 0.190451 0.069 Uiso 1 1 calc R
C51 C 0.6559(5) 1.3689(4) 0.2601(4) 0.061(2) Uani 1 1 d .
H51 H 0.686427 1.397156 0.241907 0.073 Uiso 1 1 calc R
C52 C 0.6484(6) 1.3892(5) 0.3169(5) 0.079(3) Uani 1 1 d .
H52 H 0.675510 1.429983 0.339291 0.095 Uiso 1 1 calc R
C53 C 0.6005(5) 1.3492(4) 0.3415(4) 0.067(2) Uani 1 1 d .
H53 H 0.594018 1.363785 0.380341 0.080 Uiso 1 1 calc R
C54 C 0.5617(4) 1.2880(3) 0.3102(3) 0.0383(14) Uani 1 1 d .
C55 C 0.5084(4) 1.2451(3) 0.3344(3) 0.0373(14) Uani 1 1 d .
C56 C 0.4700(4) 1.2799(3) 0.3704(3) 0.0378(14) Uani 1 1 d .
H56 H 0.482339 1.328681 0.379857 0.045 Uiso 1 1 calc R
C57 C 0.4150(4) 1.2492(3) 0.3937(3) 0.0364(13) Uani 1 1 d .
C58 C 0.3667(3) 1.2949(3) 0.4211(3) 0.0333(13) Uani 1 1 d .
C59 C 0.3641(4) 1.3682(3) 0.4165(3) 0.0412(15) Uani 1 1 d .
H59 H 0.396326 1.391831 0.396834 0.049 Uiso 1 1 calc R
C60 C 0.3152(4) 1.4082(3) 0.4403(3) 0.0447(16) Uani 1 1 d .
H60 H 0.315251 1.458590 0.437395 0.054 Uiso 1 1 calc R
C61 C 0.2664(4) 1.3748(3) 0.4681(3) 0.0491(17) Uani 1 1 d .
H61 H 0.231414 1.401508 0.482965 0.059 Uiso 1 1 calc R
C62 C 0.2699(4) 1.3026(3) 0.4737(3) 0.0478(16) Uani 1 1 d .
H62 H 0.237697 1.279070 0.493406 0.057 Uiso 1 1 calc R
C63 C 0.3191(4) 1.2630(4) 0.4513(3) 0.0464(16) Uani 1 1 d .
H63 H 0.320690 1.212845 0.456505 0.056 Uiso 1 1 calc R
C64 C 0.4841(4) 0.7011(4) 0.4151(3) 0.0454(16) Uani 1 1 d .
H64 H 0.495388 0.743963 0.397452 0.055 Uiso 1 1 calc R
C65 C 0.5229(4) 0.6405(3) 0.4098(3) 0.0476(16) Uani 1 1 d .
H65 H 0.561719 0.642200 0.389868 0.057 Uiso 1 1 calc R
C66 C 0.5066(4) 0.5775(4) 0.4329(3) 0.0469(16) Uani 1 1 d .
H66 H 0.532835 0.535214 0.428137 0.056 Uiso 1 1 calc R
C67 C 0.4506(4) 0.5757(3) 0.4637(3) 0.0505(18) Uani 1 1 d .
H67 H 0.438288 0.532236 0.479853 0.061 Uiso 1 1 calc R
C68 C 0.4134(4) 0.6386(3) 0.4704(3) 0.0422(15) Uani 1 1 d .
H68 H 0.376785 0.637703 0.492580 0.051 Uiso 1 1 calc R
C69 C 0.4282(4) 0.7022(3) 0.4457(3) 0.0398(14) Uani 1 1 d .
C70 C 0.3880(4) 0.7691(3) 0.4497(3) 0.0367(14) Uani 1 1 d .
C71 C 0.3137(4) 0.7687(3) 0.4565(3) 0.0446(16) Uani 1 1 d .
H71 H 0.295803 0.725144 0.468278 0.054 Uiso 1 1 calc R
C72 C 0.2640(4) 0.8273(3) 0.4475(3) 0.0431(15) Uani 1 1 d .
C73 C 0.1845(4) 0.8209(3) 0.4563(3) 0.0418(15) Uani 1 1 d .
C74 C 0.1491(4) 0.7560(4) 0.4574(4) 0.0556(19) Uani 1 1 d .
H74 H 0.173729 0.713523 0.450826 0.067 Uiso 1 1 calc R
C75 C 0.0780(5) 0.7528(4) 0.4680(4) 0.068(2) Uani 1 1 d .
H75 H 0.053166 0.708154 0.467294 0.081 Uiso 1 1 calc R
C76 C 0.0426(4) 0.8140(4) 0.4796(4) 0.0595(19) Uani 1 1 d .
H76 H -0.005048 0.811396 0.488894 0.071 Uiso 1 1 calc R
C77 C 0.0772(4) 0.8786(4) 0.4774(4) 0.0579(19) Uani 1 1 d .
H77 H 0.053034 0.921052 0.484468 0.069 Uiso 1 1 calc R
C78 C 0.1476(4) 0.8818(4) 0.4649(3) 0.0494(17) Uani 1 1 d .
H78 H 0.170373 0.926644 0.462255 0.059 Uiso 1 1 calc R
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'
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'
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
Gd2 Gd1 Gd2 62.003(13) . 3_676
O1 Gd1 Gd2 91.61(9) . .
O1 Gd1 Gd2 35.46(9) . 3_676
O1 Gd1 O2 133.77(13) . .
O1 Gd1 N4 157.70(14) . .
O1 Gd1 N7 82.85(14) . .
O2 Gd1 Gd2 42.22(9) . .
O2 Gd1 Gd2 101.44(9) . 3_676
O2 Gd1 N4 65.36(14) . .
O2 Gd1 N7 107.99(15) . .
O3 Gd1 Gd2 41.35(9) . .
O3 Gd1 Gd2 68.81(10) . 3_676
O3 Gd1 O1 77.43(13) . .
O3 Gd1 O2 67.93(13) . .
O3 Gd1 N4 106.47(14) . .
O3 Gd1 N7 65.53(14) . .
O4 Gd1 Gd2 171.07(10) . .
O4 Gd1 Gd2 110.94(10) . 3_676
O4 Gd1 O1 83.88(13) . .
O4 Gd1 O2 141.28(13) . .
O4 Gd1 O3 143.62(13) . .
O4 Gd1 O5 73.69(14) . .
O4 Gd1 O8 129.71(13) . .
O4 Gd1 N4 80.54(14) . .
O4 Gd1 N7 81.50(14) . .
O5 Gd1 Gd2 90.76(10) . 3_676
O5 Gd1 Gd2 100.21(10) . .
O5 Gd1 O1 105.13(14) . .
O5 Gd1 O2 85.54(14) . .
O5 Gd1 O3 141.28(13) . .
O5 Gd1 N4 85.69(15) . .
O5 Gd1 N7 152.74(14) . .
O8 Gd1 Gd2 34.13(10) . 3_676
O8 Gd1 Gd2 41.37(9) . .
O8 Gd1 O1 69.46(13) . .
O8 Gd1 O2 71.12(13) . .
O8 Gd1 O3 71.59(13) . .
O8 Gd1 O5 73.41(13) . .
O8 Gd1 N4 132.81(14) . .
O8 Gd1 N7 132.92(14) . .
N4 Gd1 Gd2 105.82(11) . .
N4 Gd1 Gd2 166.53(11) . 3_676
N4 Gd1 N7 79.17(15) . .
N7 Gd1 Gd2 105.64(10) . .
N7 Gd1 Gd2 108.82(11) . 3_676
Gd1 Gd2 Gd1 117.998(12) . 3_676
Gd1 Gd2 Gd2 62.703(12) . 3_676
Gd2 Gd2 Gd1 55.294(9) 3_676 3_676
O1 Gd2 Gd1 35.84(10) 3_676 3_676
O1 Gd2 Gd1 142.65(10) 3_676 .
O1 Gd2 Gd2 85.65(10) 3_676 3_676
O1 Gd2 O2 143.64(13) 3_676 .
O1 Gd2 O3 145.36(14) 3_676 .
O1 Gd2 O8 102.57(13) 3_676 .
O1 Gd2 N1 66.14(14) 3_676 3_676
O2 Gd2 Gd1 41.77(9) . .
O2 Gd2 Gd1 153.05(9) . 3_676
O2 Gd2 Gd2 101.70(9) . 3_676
O2 Gd2 N1 77.62(14) . 3_676
O3 Gd2 Gd1 41.38(9) . .
O3 Gd2 Gd1 110.07(10) . 3_676
O3 Gd2 Gd2 69.31(10) . 3_676
O3 Gd2 O2 67.61(13) . .
O3 Gd2 O8 70.56(13) . .
O3 Gd2 N1 137.82(14) . 3_676
O6 Gd2 Gd1 86.11(10) . 3_676
O6 Gd2 Gd1 121.71(10) . .
O6 Gd2 Gd2 114.91(10) . 3_676
O6 Gd2 O1 88.38(14) . 3_676
O6 Gd2 O2 118.90(14) . .
O6 Gd2 O3 81.40(13) . .
O6 Gd2 O7 71.49(14) . .
O6 Gd2 O8 81.76(14) . 3_676
O6 Gd2 O8 144.78(14) . .
O6 Gd2 N1 138.24(14) . 3_676
O7 Gd2 Gd1 129.19(10) . .
O7 Gd2 Gd1 111.36(10) . 3_676
O7 Gd2 Gd2 162.73(10) . 3_676
O7 Gd2 O1 78.36(14) . 3_676
O7 Gd2 O2 87.70(13) . .
O7 Gd2 O3 127.94(14) . .
O7 Gd2 O8 143.23(14) . .
O7 Gd2 O8 138.60(13) . 3_676
O7 Gd2 N1 71.29(15) . 3_676
O8 Gd2 Gd1 84.03(9) . 3_676
O8 Gd2 Gd1 91.65(9) 3_676 .
O8 Gd2 Gd1 33.97(9) 3_676 3_676
O8 Gd2 Gd1 40.08(9) . .
O8 Gd2 Gd2 36.12(9) 3_676 3_676
O8 Gd2 Gd2 35.21(9) . 3_676
O8 Gd2 O1 69.69(13) 3_676 3_676
O8 Gd2 O2 69.73(13) . .
O8 Gd2 O2 133.42(13) 3_676 .
O8 Gd2 O3 76.11(14) 3_676 .
O8 Gd2 O8 71.33(15) 3_676 .
O8 Gd2 N1 75.62(14) . 3_676
O8 Gd2 N1 115.86(14) 3_676 3_676
N1 Gd2 Gd1 90.30(11) 3_676 3_676
N1 Gd2 Gd1 96.52(10) 3_676 .
N1 Gd2 Gd2 96.37(11) 3_676 3_676
Gd2 O1 Gd1 108.71(15) 3_676 .
C8 O1 Gd1 123.8(4) . .
C8 O1 Gd2 119.0(3) . 3_676
Gd1 O2 Gd2 96.01(14) . .
C24 O2 Gd1 122.2(3) . .
C24 O2 Gd2 138.1(4) . .
Gd2 O3 Gd1 97.27(13) . .
C34 O3 Gd1 120.0(3) . .
C34 O3 Gd2 142.4(3) . .
C55 O4 Gd1 132.3(4) . .
C57 O5 Gd1 134.5(4) . .
C70 O6 Gd2 135.0(4) . .
C72 O7 Gd2 132.1(4) . .
Gd1 O8 Gd2 98.56(14) . .
Gd1 O8 Gd2 111.89(15) . 3_676
Gd1 O8 H8 112.3 . .
Gd2 O8 Gd2 108.67(15) 3_676 .
Gd2 O8 H8 112.3 3_676 .
Gd2 O8 H8 112.3 . .
C1 N1 Gd2 126.2(4) . 3_676
C1 N1 C9 118.7(5) . .
C9 N1 Gd2 113.8(4) . 3_676
C14 N3 C15 117.4(7) . .
C17 N4 Gd1 125.8(4) . .
C17 N4 C25 117.7(5) . .
C25 N4 Gd1 116.5(4) . .
C31 N6 C30 116.9(9) . .
C33 N7 Gd1 114.2(4) . .
C41 N7 Gd1 127.4(4) . .
C41 N7 C33 116.7(5) . .
C46 N9 C47 116.3(7) . .
N1 C1 H1 118.6 . .
N1 C1 C2 122.8(6) . .
C2 C1 H1 118.6 . .
C1 C2 H2 120.5 . .
C3 C2 C1 119.0(6) . .
C3 C2 H2 120.5 . .
C2 C3 H3 120.0 . .
C2 C3 C4 120.1(6) . .
C4 C3 H3 120.0 . .
C3 C4 C5 123.3(6) . .
C9 C4 C3 117.3(5) . .
C9 C4 C5 119.5(5) . .
C6 C5 C4 117.7(5) . .
C6 C5 N2 125.7(5) . .
N2 C5 C4 116.5(5) . .
C5 C6 H6 119.0 . .
C5 C6 C7 122.0(6) . .
C7 C6 H6 119.0 . .
C6 C7 H7 119.0 . .
C8 C7 C6 122.0(6) . .
C8 C7 H7 119.0 . .
O1 C8 C7 124.2(5) . .
O1 C8 C9 118.8(5) . .
C7 C8 C9 117.0(5) . .
N1 C9 C4 122.2(5) . .
N1 C9 C8 116.8(5) . .
C4 C9 C8 121.1(5) . .
C11 N2 C5 118.4(6) . .
N2 C11 H11 118.9 . .
N2 C11 C12 122.1(7) . .
C12 C11 H11 118.9 . .
C13 C12 C11 121.0(7) . .
C13 C12 C16 117.7(7) . .
C16 C12 C11 121.3(6) . .
C12 C13 H13 120.5 . .
C12 C13 C14 119.0(8) . .
C14 C13 H13 120.5 . .
N3 C14 C13 123.5(8) . .
N3 C14 H14 118.3 . .
C13 C14 H14 118.3 . .
N3 C15 H15 118.2 . .
N3 C15 C16 123.6(8) . .
C16 C15 H15 118.2 . .
C12 C16 H16 120.6 . .
C15 C16 C12 118.8(8) . .
C15 C16 H16 120.6 . .
N4 C17 H17 118.1 . .
N4 C17 C18 123.7(6) . .
C18 C17 H17 118.1 . .
C17 C18 H18 120.3 . .
C19 C18 C17 119.3(6) . .
C19 C18 H18 120.3 . .
C18 C19 H19 120.3 . .
C18 C19 C20 119.5(6) . .
C20 C19 H19 120.3 . .
C19 C20 C21 123.9(6) . .
C19 C20 C25 117.6(6) . .
C21 C20 C25 118.5(5) . .
C20 C21 N5 117.6(6) . .
C22 C21 C20 119.3(6) . .
C22 C21 N5 123.1(6) . .
C21 C22 H22 118.9 . .
C21 C22 C23 122.2(6) . .
C23 C22 H22 118.9 . .
C22 C23 H23 119.5 . .
C24 C23 C22 121.0(6) . .
C24 C23 H23 119.5 . .
O2 C24 C23 123.2(6) . .
O2 C24 C25 119.4(5) . .
C23 C24 C25 117.4(6) . .
N4 C25 C20 122.0(5) . .
N4 C25 C24 116.5(5) . .
C24 C25 C20 121.5(5) . .
C27 N5 C21 115.9(6) . .
N5 C27 H27 118.3 . .
N5 C27 C28 123.4(8) . .
C28 C27 H27 118.3 . .
C29 C28 C27 124.6(8) . .
C29 C28 C32 117.8(8) . .
C32 C28 C27 117.5(8) . .
C28 C29 H29 121.4 . .
C28 C29 C30 117.2(9) . .
C30 C29 H29 121.4 . .
N6 C30 C29 124.5(10) . .
N6 C30 H30 117.8 . .
C29 C30 H30 117.8 . .
N6 C31 H31 118.5 . .
N6 C31 C32 122.9(10) . .
C32 C31 H31 118.5 . .
C28 C32 H32 119.7 . .
C31 C32 C28 120.7(10) . .
C31 C32 H32 119.7 . .
N7 C33 C34 117.2(5) . .
N7 C33 C38 123.5(5) . .
C38 C33 C34 119.3(5) . .
O3 C34 C33 117.8(5) . .
O3 C34 C35 125.0(5) . .
C35 C34 C33 117.2(5) . .
C34 C35 H35 118.8 . .
C34 C35 C36 122.5(5) . .
C36 C35 H35 118.8 . .
C35 C36 H36 118.8 . .
C37 C36 C35 122.4(6) . .
C37 C36 H36 118.8 . .
C36 C37 C38 117.7(5) . .
C36 C37 N8 126.5(5) . .
N8 C37 C38 115.7(5) . .
C33 C38 C37 120.7(5) . .
C39 C38 C33 116.4(5) . .
C39 C38 C37 122.8(5) . .
C38 C39 H39 119.8 . .
C40 C39 C38 120.3(6) . .
C40 C39 H39 119.8 . .
C39 C40 H40 120.9 . .
C39 C40 C41 118.1(6) . .
C41 C40 H40 120.9 . .
N7 C41 C40 124.9(6) . .
N7 C41 H41 117.6 . .
C40 C41 H41 117.6 . .
C43 N8 C37 119.2(6) . .
N8 C43 H43 119.8 . .
N8 C43 C44 120.4(6) . .
C44 C43 H43 119.8 . .
C45 C44 C43 120.0(7) . .
C45 C44 C48 117.6(7) . .
C48 C44 C43 122.4(7) . .
C44 C45 H45 121.4 . .
C44 C45 C46 117.1(8) . .
C46 C45 H45 121.4 . .
N9 C46 C45 125.7(9) . .
N9 C46 H46 117.2 . .
C45 C46 H46 117.2 . .
N9 C47 H47 117.7 . .
N9 C47 C48 124.6(8) . .
C48 C47 H47 117.7 . .
C44 C48 H48 120.7 . .
C47 C48 C44 118.5(8) . .
C47 C48 H48 120.7 . .
C50 C49 H49 119.3 . .
C54 C49 H49 119.3 . .
C54 C49 C50 121.4(6) . .
C49 C50 H50 120.0 . .
C51 C50 C49 119.9(7) . .
C51 C50 H50 120.0 . .
C50 C51 H51 119.7 . .
C50 C51 C52 120.7(7) . .
C52 C51 H51 119.7 . .
C51 C52 H52 120.4 . .
C51 C52 C53 119.1(8) . .
C53 C52 H52 120.4 . .
C52 C53 H53 119.3 . .
C52 C53 C54 121.3(7) . .
C54 C53 H53 119.3 . .
C49 C54 C53 117.5(6) . .
C49 C54 C55 119.9(6) . .
C53 C54 C55 122.6(6) . .
O4 C55 C54 116.7(5) . .
O4 C55 C56 125.6(5) . .
C56 C55 C54 117.7(5) . .
C55 C56 H56 117.3 . .
C55 C56 C57 125.3(6) . .
C57 C56 H56 117.3 . .
O5 C57 C56 123.8(6) . .
O5 C57 C58 116.1(5) . .
C56 C57 C58 120.0(5) . .
C59 C58 C57 123.7(5) . .
C59 C58 C63 117.0(5) . .
C63 C58 C57 119.2(5) . .
C58 C59 H59 119.3 . .
C58 C59 C60 121.4(6) . .
C60 C59 H59 119.3 . .
C59 C60 H60 119.9 . .
C61 C60 C59 120.3(6) . .
C61 C60 H60 119.9 . .
C60 C61 H61 120.8 . .
C62 C61 C60 118.3(6) . .
C62 C61 H61 120.8 . .
C61 C62 H62 119.2 . .
C61 C62 C63 121.5(7) . .
C63 C62 H62 119.2 . .
C58 C63 H63 119.3 . .
C62 C63 C58 121.4(6) . .
C62 C63 H63 119.3 . .
C65 C64 H64 119.0 . .
C65 C64 C69 122.1(6) . .
C69 C64 H64 119.0 . .
C64 C65 H65 119.7 . .
C64 C65 C66 120.7(7) . .
C66 C65 H65 119.7 . .
C65 C66 H66 120.3 . .
C65 C66 C67 119.4(6) . .
C67 C66 H66 120.3 . .
C66 C67 H67 120.5 . .
C68 C67 C66 119.1(6) . .
C68 C67 H67 120.5 . .
C67 C68 H68 119.1 . .
C69 C68 C67 121.7(6) . .
C69 C68 H68 119.1 . .
C64 C69 C70 119.6(6) . .
C68 C69 C64 117.0(6) . .
C68 C69 C70 123.4(6) . .
O6 C70 C69 116.7(5) . .
O6 C70 C71 122.4(6) . .
C71 C70 C69 120.7(5) . .
C70 C71 H71 117.6 . .
C72 C71 C70 124.7(6) . .
C72 C71 H71 117.6 . .
O7 C72 C71 123.7(6) . .
O7 C72 C73 115.8(6) . .
C71 C72 C73 120.4(6) . .
C74 C73 C72 122.3(6) . .
C78 C73 C72 118.6(6) . .
C78 C73 C74 119.1(6) . .
C73 C74 H74 119.9 . .
C75 C74 C73 120.1(7) . .
C75 C74 H74 119.9 . .
C74 C75 H75 119.6 . .
C74 C75 C76 120.7(7) . .
C76 C75 H75 119.6 . .
C75 C76 H76 120.5 . .
C77 C76 C75 119.0(7) . .
C77 C76 H76 120.5 . .
C76 C77 H77 119.9 . .
C76 C77 C78 120.1(7) . .
C78 C77 H77 119.9 . .
C73 C78 C77 120.8(7) . .
C73 C78 H78 119.6 . .
C77 C78 H78 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd2 3.6052(5) .
Gd1 Gd2 3.8971(7) 3_676
Gd1 O1 2.409(4) .
Gd1 O2 2.415(4) .
Gd1 O3 2.402(4) .
Gd1 O4 2.342(4) .
Gd1 O5 2.354(4) .
Gd1 O8 2.347(4) .
Gd1 N4 2.551(5) .
Gd1 N7 2.561(5) .
Gd2 Gd2 3.8722(8) 3_676
Gd2 O1 2.387(4) 3_676
Gd2 O2 2.436(4) .
Gd2 O3 2.401(4) .
Gd2 O6 2.322(4) .
Gd2 O7 2.339(4) .
Gd2 O8 2.409(4) .
Gd2 O8 2.357(4) 3_676
Gd2 N1 2.578(5) 3_676
O1 C8 1.348(7) .
O2 C24 1.310(7) .
O3 C34 1.323(7) .
O4 C55 1.277(7) .
O5 C57 1.279(7) .
O6 C70 1.289(7) .
O7 C72 1.268(7) .
O8 H8 1.0000 .
N1 C1 1.316(7) .
N1 C9 1.372(7) .
N3 C14 1.292(11) .
N3 C15 1.329(11) .
N4 C17 1.320(7) .
N4 C25 1.374(7) .
N6 C30 1.334(13) .
N6 C31 1.328(13) .
N7 C33 1.363(7) .
N7 C41 1.328(8) .
N9 C46 1.297(12) .
N9 C47 1.310(11) .
C1 H1 0.9500 .
C1 C2 1.402(9) .
C2 H2 0.9500 .
C2 C3 1.362(9) .
C3 H3 0.9500 .
C3 C4 1.409(9) .
C4 C5 1.437(8) .
C4 C9 1.399(8) .
C5 C6 1.381(9) .
C5 N2 1.397(8) .
C6 H6 0.9500 .
C6 C7 1.392(9) .
C7 H7 0.9500 .
C7 C8 1.372(8) .
C8 C9 1.442(8) .
N2 C11 1.276(8) .
C11 H11 0.9500 .
C11 C12 1.483(9) .
C12 C13 1.356(10) .
C12 C16 1.391(10) .
C13 H13 0.9500 .
C13 C14 1.405(11) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C15 C16 1.368(10) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C17 C18 1.408(9) .
C18 H18 0.9500 .
C18 C19 1.366(9) .
C19 H19 0.9500 .
C19 C20 1.406(9) .
C20 C21 1.422(8) .
C20 C25 1.433(9) .
C21 C22 1.367(9) .
C21 N5 1.427(8) .
C22 H22 0.9500 .
C22 C23 1.412(9) .
C23 H23 0.9500 .
C23 C24 1.393(8) .
C24 C25 1.426(8) .
N5 C27 1.277(9) .
C27 H27 0.9500 .
C27 C28 1.475(10) .
C28 C29 1.385(12) .
C28 C32 1.386(12) .
C29 H29 0.9500 .
C29 C30 1.407(12) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C31 C32 1.369(12) .
C32 H32 0.9500 .
C33 C34 1.447(8) .
C33 C38 1.417(8) .
C34 C35 1.379(8) .
C35 H35 0.9500 .
C35 C36 1.382(8) .
C36 H36 0.9500 .
C36 C37 1.368(9) .
C37 C38 1.425(8) .
C37 N8 1.423(8) .
C38 C39 1.408(9) .
C39 H39 0.9500 .
C39 C40 1.375(9) .
C40 H40 0.9500 .
C40 C41 1.388(9) .
C41 H41 0.9500 .
N8 C43 1.273(8) .
C43 H43 0.9500 .
C43 C44 1.453(9) .
C44 C45 1.387(10) .
C44 C48 1.389(10) .
C45 H45 0.9500 .
C45 C46 1.395(11) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C47 C48 1.380(10) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C49 C50 1.385(9) .
C49 C54 1.378(9) .
C50 H50 0.9500 .
C50 C51 1.368(11) .
C51 H51 0.9500 .
C51 C52 1.371(12) .
C52 H52 0.9500 .
C52 C53 1.392(11) .
C53 H53 0.9500 .
C53 C54 1.398(10) .
C54 C55 1.490(8) .
C55 C56 1.390(9) .
C56 H56 0.9500 .
C56 C57 1.395(8) .
C57 C58 1.495(8) .
C58 C59 1.383(8) .
C58 C63 1.397(9) .
C59 H59 0.9500 .
C59 C60 1.395(9) .
C60 H60 0.9500 .
C60 C61 1.391(10) .
C61 H61 0.9500 .
C61 C62 1.365(9) .
C62 H62 0.9500 .
C62 C63 1.376(9) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C64 C65 1.364(9) .
C64 C69 1.396(9) .
C65 H65 0.9500 .
C65 C66 1.366(9) .
C66 H66 0.9500 .
C66 C67 1.402(10) .
C67 H67 0.9500 .
C67 C68 1.393(9) .
C68 H68 0.9500 .
C68 C69 1.383(9) .
C69 C70 1.471(9) .
C70 C71 1.397(9) .
C71 H71 0.9500 .
C71 C72 1.388(9) .
C72 C73 1.513(9) .
C73 C74 1.383(9) .
C73 C78 1.371(9) .
C74 H74 0.9500 .
C74 C75 1.379(10) .
C75 H75 0.9500 .
C75 C76 1.384(11) .
C76 H76 0.9500 .
C76 C77 1.375(10) .
C77 H77 0.9500 .
C77 C78 1.387(10) .
C78 H78 0.9500 .
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
Gd1 O1 C8 C7 59.7(7) .
Gd1 O1 C8 C9 -120.1(5) .
Gd1 O2 C24 C23 -179.4(4) .
Gd1 O2 C24 C25 0.8(7) .
Gd1 O3 C34 C33 -22.2(7) .
Gd1 O3 C34 C35 156.9(5) .
Gd1 O4 C55 C54 160.3(4) .
Gd1 O4 C55 C56 -19.7(9) .
Gd1 O5 C57 C56 4.3(9) .
Gd1 O5 C57 C58 -175.7(4) .
Gd1 N4 C17 C18 175.1(5) .
Gd1 N4 C25 C20 -179.5(4) .
Gd1 N4 C25 C24 2.0(6) .
Gd1 N7 C33 C34 13.1(7) .
Gd1 N7 C33 C38 -165.8(5) .
Gd1 N7 C41 C40 165.9(5) .
Gd2 O1 C8 C7 -155.9(5) 3_676
Gd2 O1 C8 C9 24.3(7) 3_676
Gd2 O2 C24 C23 28.0(9) .
Gd2 O2 C24 C25 -151.8(4) .
Gd2 O3 C34 C33 166.5(4) .
Gd2 O3 C34 C35 -14.5(10) .
Gd2 O6 C70 C69 -170.0(4) .
Gd2 O6 C70 C71 14.2(9) .
Gd2 O7 C72 C71 -30.0(9) .
Gd2 O7 C72 C73 148.5(4) .
Gd2 N1 C1 C2 -167.4(5) 3_676
Gd2 N1 C9 C4 168.4(5) 3_676
Gd2 N1 C9 C8 -11.0(6) 3_676
O1 C8 C9 N1 -7.4(8) .
O1 C8 C9 C4 173.2(5) .
O2 C24 C25 N4 -1.9(8) .
O2 C24 C25 C20 179.5(5) .
O3 C34 C35 C36 179.7(6) .
O4 C55 C56 C57 -3.7(10) .
O5 C57 C58 C59 -170.1(6) .
O5 C57 C58 C63 7.7(8) .
O6 C70 C71 C72 9.7(10) .
O7 C72 C73 C74 164.9(6) .
O7 C72 C73 C78 -16.6(9) .
N1 C1 C2 C3 0.9(10) .
N3 C15 C16 C12 -0.4(12) .
N4 C17 C18 C19 4.7(10) .
N6 C31 C32 C28 0.8(12) .
N7 C33 C34 O3 4.7(8) .
N7 C33 C34 C35 -174.5(5) .
N7 C33 C38 C37 174.2(6) .
N7 C33 C38 C39 -2.3(9) .
N9 C47 C48 C44 1.1(12) .
C1 N1 C9 C4 1.1(9) .
C1 N1 C9 C8 -178.3(6) .
C1 C2 C3 C4 0.8(10) .
C2 C3 C4 C5 179.2(6) .
C2 C3 C4 C9 -1.5(9) .
C3 C4 C5 C6 -173.7(6) .
C3 C4 C5 N2 4.5(9) .
C3 C4 C9 N1 0.5(9) .
C3 C4 C9 C8 179.9(6) .
C4 C5 C6 C7 -6.0(10) .
C4 C5 N2 C11 146.9(6) .
C5 C4 C9 N1 179.8(5) .
C5 C4 C9 C8 -0.8(9) .
C5 C6 C7 C8 -1.7(10) .
C5 N2 C11 C12 -176.9(6) .
C6 C5 N2 C11 -35.1(10) .
C6 C7 C8 O1 -171.8(6) .
C6 C7 C8 C9 7.9(9) .
C7 C8 C9 N1 172.8(5) .
C7 C8 C9 C4 -6.6(9) .
C9 N1 C1 C2 -1.9(9) .
C9 C4 C5 C6 7.0(9) .
C9 C4 C5 N2 -174.8(6) .
N2 C5 C6 C7 176.0(6) .
N2 C11 C12 C13 167.9(7) .
N2 C11 C12 C16 -10.8(10) .
C11 C12 C13 C14 -179.6(7) .
C11 C12 C16 C15 179.2(7) .
C12 C13 C14 N3 1.2(13) .
C13 C12 C16 C15 0.5(11) .
C14 N3 C15 C16 0.7(12) .
C15 N3 C14 C13 -1.1(12) .
C16 C12 C13 C14 -0.9(11) .
C17 N4 C25 C20 -1.2(8) .
C17 N4 C25 C24 -179.8(5) .
C17 C18 C19 C20 -2.2(10) .
C18 C19 C20 C21 176.6(6) .
C18 C19 C20 C25 -1.6(9) .
C19 C20 C21 C22 177.4(6) .
C19 C20 C21 N5 -5.1(10) .
C19 C20 C25 N4 3.4(9) .
C19 C20 C25 C24 -178.1(5) .
C20 C21 C22 C23 2.0(10) .
C20 C21 N5 C27 -140.1(6) .
C21 C20 C25 N4 -174.8(5) .
C21 C20 C25 C24 3.7(9) .
C21 C22 C23 C24 1.5(10) .
C21 N5 C27 C28 -179.7(6) .
C22 C21 N5 C27 37.3(9) .
C22 C23 C24 O2 177.9(6) .
C22 C23 C24 C25 -2.3(9) .
C23 C24 C25 N4 178.3(5) .
C23 C24 C25 C20 -0.3(8) .
C25 N4 C17 C18 -2.9(8) .
C25 C20 C21 C22 -4.5(9) .
C25 C20 C21 N5 173.1(6) .
N5 C21 C22 C23 -175.4(6) .
N5 C27 C28 C29 3.5(11) .
N5 C27 C28 C32 -173.8(7) .
C27 C28 C29 C30 -178.2(7) .
C27 C28 C32 C31 177.9(7) .
C28 C29 C30 N6 0.3(13) .
C29 C28 C32 C31 0.4(11) .
C30 N6 C31 C32 -1.4(13) .
C31 N6 C30 C29 0.8(13) .
C32 C28 C29 C30 -0.9(11) .
C33 N7 C41 C40 1.7(10) .
C33 C34 C35 C36 -1.3(9) .
C33 C38 C39 C40 1.9(9) .
C34 C33 C38 C37 -4.6(9) .
C34 C33 C38 C39 178.9(6) .
C34 C35 C36 C37 -1.9(10) .
C35 C36 C37 C38 1.8(10) .
C35 C36 C37 N8 -177.4(6) .
C36 C37 C38 C33 1.5(9) .
C36 C37 C38 C39 177.7(6) .
C36 C37 N8 C43 -39.2(10) .
C37 C38 C39 C40 -174.4(7) .
C37 N8 C43 C44 179.6(5) .
C38 C33 C34 O3 -176.5(5) .
C38 C33 C34 C35 4.4(9) .
C38 C37 N8 C43 141.5(6) .
C38 C39 C40 C41 0.0(11) .
C39 C40 C41 N7 -2.0(11) .
C41 N7 C33 C34 179.3(6) .
C41 N7 C33 C38 0.5(9) .
N8 C37 C38 C33 -179.2(5) .
N8 C37 C38 C39 -3.0(9) .
N8 C43 C44 C45 167.5(7) .
N8 C43 C44 C48 -12.7(10) .
C43 C44 C45 C46 -177.1(7) .
C43 C44 C48 C47 178.3(7) .
C44 C45 C46 N9 -3.9(13) .
C45 C44 C48 C47 -1.9(10) .
C46 N9 C47 C48 -1.6(13) .
C47 N9 C46 C45 3.1(13) .
C48 C44 C45 C46 3.1(11) .
C49 C50 C51 C52 1.7(13) .
C49 C54 C55 O4 28.0(9) .
C49 C54 C55 C56 -152.0(6) .
C50 C49 C54 C53 -2.3(11) .
C50 C49 C54 C55 177.1(6) .
C50 C51 C52 C53 -3.0(14) .
C51 C52 C53 C54 1.6(15) .
C52 C53 C54 C49 1.0(12) .
C52 C53 C54 C55 -178.3(8) .
C53 C54 C55 O4 -152.7(7) .
C53 C54 C55 C56 27.3(10) .
C54 C49 C50 C51 1.0(12) .
C54 C55 C56 C57 176.4(6) .
C55 C56 C57 O5 11.5(10) .
C55 C56 C57 C58 -168.5(6) .
C56 C57 C58 C59 9.9(9) .
C56 C57 C58 C63 -172.3(6) .
C57 C58 C59 C60 177.0(6) .
C57 C58 C63 C62 -176.0(6) .
C58 C59 C60 C61 -1.3(10) .
C59 C58 C63 C62 2.0(10) .
C59 C60 C61 C62 2.4(10) .
C60 C61 C62 C63 -1.3(11) .
C61 C62 C63 C58 -0.9(11) .
C63 C58 C59 C60 -0.9(9) .
C64 C65 C66 C67 -1.6(10) .
C64 C69 C70 O6 -20.4(9) .
C64 C69 C70 C71 155.5(6) .
C65 C64 C69 C68 -0.3(10) .
C65 C64 C69 C70 -179.8(6) .
C65 C66 C67 C68 -0.4(10) .
C66 C67 C68 C69 2.1(10) .
C67 C68 C69 C64 -1.7(9) .
C67 C68 C69 C70 177.7(6) .
C68 C69 C70 O6 160.1(6) .
C68 C69 C70 C71 -24.0(9) .
C69 C64 C65 C66 1.9(11) .
C69 C70 C71 C72 -166.0(6) .
C70 C71 C72 O7 -1.6(11) .
C70 C71 C72 C73 -179.9(6) .
C71 C72 C73 C74 -16.6(10) .
C71 C72 C73 C78 161.9(6) .
C72 C73 C74 C75 177.5(7) .
C72 C73 C78 C77 -175.7(6) .
C73 C74 C75 C76 -2.0(13) .
C74 C73 C78 C77 2.8(11) .
C74 C75 C76 C77 3.0(13) .
C75 C76 C77 C78 -1.2(12) .
C76 C77 C78 C73 -1.8(12) .
C78 C73 C74 C75 -0.9(11) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.090 0.215 0.338 347.7 64.6
2 0.090 -0.215 0.662 347.7 66.8
3 -0.090 0.285 0.838 347.7 64.6
4 0.090 0.715 0.162 347.7 66.7
