#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:06:28 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717438.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_7717438
loop_
_publ_author_name
'Liu, Cai-Ming'
'Hao, Xiang'
'Hu, Zhao-Bo'
'Wen, He-Rui'
_publ_section_title
;
 Solvent-dependent Ln(III) clusters assembled by immobilization of
 CO₂ in air: zero-field single-molecule magnets and magnetic
 refrigerant materials.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              96
_journal_page_last               107
_journal_paper_doi               10.1039/d4dt02310b
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C73 H79 Cl F5 Gd5 N20 O20'
_chemical_formula_sum            'C73 H79 Cl F5 Gd5 N20 O20'
_chemical_formula_weight         2537.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-09-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-10-11 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.760(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.6636(5)
_cell_length_b                   17.1881(3)
_cell_length_c                   44.8621(10)
_cell_measurement_reflns_used    18497
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      30.0760
_cell_measurement_theta_min      1.4560
_cell_volume                     17644.7(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  66.26   0.38   13.00    --   -8.90  45.00 104.79  227
  2  ω    -61.00  69.34   0.38   13.00    --   -8.90  45.00   0.00  343
  3  ω    -91.00 -41.98   0.38   13.00    --   -8.90  45.00 104.79  129
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0200590000
_diffrn_orient_matrix_UB_12      -0.0058108000
_diffrn_orient_matrix_UB_13      -0.0091519000
_diffrn_orient_matrix_UB_21      0.0023773000
_diffrn_orient_matrix_UB_22      0.0408584000
_diffrn_orient_matrix_UB_23      -0.0015497000
_diffrn_orient_matrix_UB_31      0.0235351000
_diffrn_orient_matrix_UB_32      0.0008125000
_diffrn_orient_matrix_UB_33      0.0134441000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            52103
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.499
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_min         1.482
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       plate
_exptl_crystal_F_000             9400
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.096
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         14640
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0586P)²+79.1062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12089
_reflns_number_total             14640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02310b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7717437--7717440.cif.'
_cod_database_code               7717438
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOFGe
_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.
;
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C68-O19
 1.42 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C63) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C69)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O15(H15), O16(H16A), O17(H17A), O18(H18A), O19(H19A), O20(H20)
4.b Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B), C64(H64A,H64B), C66(H66A,H66B), C68(H68A,H68B), C70(H70A,H70B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C14(H14),
 C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24), C26(H26), C28(H28),
  C29(H29), C31(H31), C34(H34), C35(H35), C36(H36), C38(H38), C40(H40),
 C41(H41), C43(H43), C46(H46), C47(H47), C48(H48), C50(H50), C52(H52), C53(H53),
  C55(H55), C58(H58), C59(H59), C60(H60), N18(H18)
4.d Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C69(H69A,H69B,
 H69C), C71(H71A,H71B,H71C)
;
_smtbx_masks_special_details
;
Some solvents are disordered,and could not be modelled properly.Therefore
PLATON/SQUEEZE was used to remove the solvents,the solvents are estimated 
to be 1 ethanol molecule, 3 water molcules in one unit cell, which is 
consistent with the number of masked electrons.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.491
_oxdiff_exptl_absorpt_empirical_full_min 0.444
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3871(3) 1.0822(5) 0.4258(2) 0.056(2) Uani 1 1 d . . . . .
C2 C 0.3589(4) 1.1537(5) 0.4140(2) 0.070(3) Uani 1 1 d . . . . .
H2 H 0.352194 1.166360 0.392815 0.084 Uiso 1 1 calc R U . . .
C3 C 0.3419(5) 1.2027(5) 0.4335(3) 0.081(3) Uani 1 1 d . . . . .
C4 C 0.3527(4) 1.1916(5) 0.4650(3) 0.077(3) Uani 1 1 d . . . . .
H4 H 0.340831 1.228559 0.477977 0.093 Uiso 1 1 calc R U . . .
C5 C 0.3816(4) 1.1238(5) 0.4767(2) 0.063(2) Uani 1 1 d . . . . .
H5 H 0.390164 1.114640 0.498263 0.075 Uiso 1 1 calc R U . . .
C6 C 0.3988(3) 1.0683(4) 0.45803(19) 0.0512(19) Uani 1 1 d . . . . .
C7 C 0.4224(3) 0.9966(5) 0.47171(18) 0.0530(19) Uani 1 1 d . . . . .
H7 H 0.432437 0.994283 0.493587 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4548(3) 0.8086(4) 0.46281(16) 0.0416(17) Uani 1 1 d . . . . .
C9 C 0.4755(3) 0.7382(4) 0.48219(15) 0.0420(17) Uani 1 1 d . . . . .
C10 C 0.5019(3) 0.7421(5) 0.51334(16) 0.0513(19) Uani 1 1 d . . . . .
H10 H 0.506802 0.790235 0.524120 0.062 Uiso 1 1 calc R U . . .
C11 C 0.5208(4) 0.6734(5) 0.52803(18) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.538814 0.674426 0.549531 0.066 Uiso 1 1 calc R U . . .
C12 C 0.4878(3) 0.6069(4) 0.48391(16) 0.0426(17) Uani 1 1 d . . . . .
H12 H 0.481531 0.558352 0.473455 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3517(3) 0.6530(4) 0.26809(15) 0.0444(17) Uani 1 1 d . . . . .
C14 C 0.3606(4) 0.6142(5) 0.24209(17) 0.058(2) Uani 1 1 d . . . . .
H14 H 0.399068 0.606810 0.239785 0.069 Uiso 1 1 calc R U . . .
C15 C 0.3138(4) 0.5873(5) 0.22030(18) 0.062(2) Uani 1 1 d . . . . .
C16 C 0.2567(4) 0.5966(5) 0.22130(18) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.225294 0.576001 0.205712 0.071 Uiso 1 1 calc R U . . .
C17 C 0.2473(3) 0.6369(4) 0.24579(17) 0.0519(19) Uani 1 1 d . . . . .
H17 H 0.208160 0.645903 0.246735 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2928(3) 0.6655(4) 0.26953(16) 0.0409(16) Uani 1 1 d . . . . .
C19 C 0.2779(3) 0.7073(4) 0.29357(16) 0.0422(16) Uani 1 1 d . . . . .
H19 H 0.237352 0.714807 0.291598 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3118(3) 0.8029(4) 0.36114(16) 0.0390(16) Uani 1 1 d . . . . .
C21 C 0.2799(3) 0.8519(4) 0.37845(16) 0.0399(16) Uani 1 1 d . . . . .
C22 C 0.2196(3) 0.8560(5) 0.37135(17) 0.0482(18) Uani 1 1 d . . . . .
H22 H 0.195889 0.827040 0.354790 0.058 Uiso 1 1 calc R U . . .
C23 C 0.1956(3) 0.9038(5) 0.3893(2) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.154219 0.906763 0.384964 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2834(4) 0.9401(4) 0.4167(2) 0.054(2) Uani 1 1 d . . . . .
H24 H 0.306613 0.970780 0.432880 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2737(3) 0.7286(4) 0.43026(15) 0.0379(15) Uani 1 1 d . . . . .
C26 C 0.2532(3) 0.7715(4) 0.45207(16) 0.0458(17) Uani 1 1 d . . . . .
H26 H 0.279913 0.798097 0.468287 0.055 Uiso 1 1 calc R U . . .
C27 C 0.1940(4) 0.7747(5) 0.44962(19) 0.056(2) Uani 1 1 d . . . . .
C28 C 0.1531(3) 0.7365(5) 0.42768(19) 0.054(2) Uani 1 1 d . . . . .
H28 H 0.112698 0.740481 0.426789 0.065 Uiso 1 1 calc R U . . .
C29 C 0.1722(3) 0.6926(5) 0.40714(18) 0.0502(19) Uani 1 1 d . . . . .
H29 H 0.144545 0.664602 0.391854 0.060 Uiso 1 1 calc R U . . .
C30 C 0.2320(3) 0.6872(4) 0.40778(16) 0.0422(17) Uani 1 1 d . . . . .
C31 C 0.2469(3) 0.6377(4) 0.38478(15) 0.0370(15) Uani 1 1 d . . . . .
H31 H 0.215450 0.610829 0.371331 0.044 Uiso 1 1 calc R U . . .
C32 C 0.3441(3) 0.5768(4) 0.34710(14) 0.0328(14) Uani 1 1 d . . . . .
C33 C 0.3496(3) 0.5213(4) 0.32236(14) 0.0337(14) Uani 1 1 d . . . . .
C34 C 0.3029(3) 0.4905(4) 0.30111(15) 0.0401(16) Uani 1 1 d . . . . .
H34 H 0.263947 0.501935 0.301824 0.048 Uiso 1 1 calc R U . . .
C35 C 0.3139(3) 0.4428(5) 0.27876(17) 0.0512(19) Uani 1 1 d . . . . .
H35 H 0.281892 0.421266 0.263788 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4108(3) 0.4571(4) 0.29941(17) 0.0474(18) Uani 1 1 d . . . . .
H36 H 0.449585 0.444570 0.298852 0.057 Uiso 1 1 calc R U . . .
C37 C 0.5443(3) 0.3910(4) 0.34454(17) 0.0471(18) Uani 1 1 d . . . . .
C38 C 0.5829(4) 0.3605(5) 0.32759(18) 0.056(2) Uani 1 1 d . . . . .
H38 H 0.603502 0.395333 0.317746 0.067 Uiso 1 1 calc R U . . .
C39 C 0.5905(4) 0.2841(6) 0.3253(2) 0.069(3) Uani 1 1 d . . . . .
C40 C 0.5618(4) 0.2292(5) 0.3380(2) 0.069(3) Uani 1 1 d . . . . .
H40 H 0.567978 0.175216 0.335530 0.083 Uiso 1 1 calc R U . . .
C41 C 0.5242(4) 0.2549(5) 0.3542(2) 0.068(2) Uani 1 1 d . . . . .
H41 H 0.503726 0.217792 0.363168 0.081 Uiso 1 1 calc R U . . .
C42 C 0.5142(3) 0.3360(4) 0.35823(18) 0.0487(19) Uani 1 1 d . . . . .
C43 C 0.4731(3) 0.3532(4) 0.37597(16) 0.0447(17) Uani 1 1 d . . . . .
H43 H 0.455251 0.309969 0.383141 0.054 Uiso 1 1 calc R U . . .
C44 C 0.4124(3) 0.4853(4) 0.41386(15) 0.0356(15) Uani 1 1 d . . . . .
C45 C 0.3719(3) 0.4916(4) 0.43411(15) 0.0398(16) Uani 1 1 d . . . . .
C46 C 0.3461(3) 0.4291(5) 0.44455(19) 0.054(2) Uani 1 1 d . . . . .
H46 H 0.350993 0.377775 0.437732 0.064 Uiso 1 1 calc R U . . .
C47 C 0.3132(3) 0.4427(6) 0.4649(2) 0.062(2) Uani 1 1 d . . . . .
H47 H 0.294442 0.400111 0.471922 0.074 Uiso 1 1 calc R U . . .
C48 C 0.3323(3) 0.5708(5) 0.46367(16) 0.0472(18) Uani 1 1 d . . . . .
H48 H 0.327589 0.622056 0.470640 0.057 Uiso 1 1 calc R U . . .
C49 C 0.7138(3) 0.7243(5) 0.31189(18) 0.055(2) Uani 1 1 d . . . . .
C50 C 0.7358(4) 0.7724(6) 0.2915(2) 0.066(2) Uani 1 1 d . . . . .
H50 H 0.709823 0.801655 0.275866 0.080 Uiso 1 1 calc R U . . .
C51 C 0.7947(4) 0.7758(6) 0.2949(2) 0.068(3) Uani 1 1 d . . . . .
C52 C 0.8340(4) 0.7344(6) 0.3166(2) 0.066(2) Uani 1 1 d . . . . .
H52 H 0.874651 0.738140 0.317963 0.079 Uiso 1 1 calc R U . . .
C53 C 0.8143(4) 0.6876(5) 0.3365(2) 0.061(2) Uani 1 1 d . . . . .
H53 H 0.841475 0.658484 0.351631 0.074 Uiso 1 1 calc R U . . .
C54 C 0.7532(3) 0.6820(5) 0.33459(19) 0.053(2) Uani 1 1 d . . . . .
C55 C 0.7371(3) 0.6338(5) 0.35744(17) 0.0475(18) Uani 1 1 d . . . . .
H55 H 0.766800 0.602911 0.370296 0.057 Uiso 1 1 calc R U . . .
C56 C 0.6319(3) 0.5751(4) 0.39077(15) 0.0401(16) Uani 1 1 d . . . . .
C57 C 0.6249(3) 0.5217(4) 0.41550(15) 0.0402(16) Uani 1 1 d . . . . .
C58 C 0.6713(3) 0.4854(5) 0.43526(16) 0.0486(18) Uani 1 1 d . . . . .
H58 H 0.710071 0.493103 0.433560 0.058 Uiso 1 1 calc R U . . .
C59 C 0.6598(3) 0.4376(5) 0.45764(18) 0.052(2) Uani 1 1 d . . . . .
H59 H 0.691193 0.410661 0.471090 0.063 Uiso 1 1 calc R U . . .
C60 C 0.5636(3) 0.4645(4) 0.44036(17) 0.0464(17) Uani 1 1 d . . . . .
H60 H 0.524710 0.456373 0.441898 0.056 Uiso 1 1 calc R U . . .
C61 C 0.5213(3) 0.8435(4) 0.36350(16) 0.0433(17) Uani 1 1 d . . . . .
C62 C 0.3600(5) 1.0348(6) 0.3372(2) 0.081(3) Uani 1 1 d . . . . .
H62A H 0.342155 1.065207 0.351131 0.097 Uiso 1 1 calc R U . . .
H62B H 0.331642 1.032020 0.316731 0.097 Uiso 1 1 calc R U . . .
C63 C 0.4161(6) 1.0748(8) 0.3341(3) 0.114(4) Uani 1 1 d . U . . .
H63A H 0.406104 1.118608 0.319786 0.171 Uiso 1 1 calc R U . . .
H63B H 0.440191 1.037470 0.326328 0.171 Uiso 1 1 calc R U . . .
H63C H 0.437982 1.093914 0.354378 0.171 Uiso 1 1 calc R U . . .
C64 C 0.5469(4) 1.0164(7) 0.4354(2) 0.083(3) Uani 1 1 d . . . . .
H64A H 0.527907 1.026936 0.452232 0.099 Uiso 1 1 calc R U . . .
H64B H 0.587712 1.000368 0.444979 0.099 Uiso 1 1 calc R U . . .
C65 C 0.5480(8) 1.0849(10) 0.4191(5) 0.168(7) Uani 1 1 d . U . . .
H65A H 0.508648 1.096011 0.406285 0.251 Uiso 1 1 calc R U . . .
H65B H 0.574973 1.079102 0.405922 0.251 Uiso 1 1 calc R U . . .
H65C H 0.560994 1.127787 0.433602 0.251 Uiso 1 1 calc R U . . .
C66 C 0.6342(5) 0.5393(7) 0.2971(3) 0.098(4) Uani 1 1 d . . . . .
H66A H 0.659597 0.583703 0.295030 0.117 Uiso 1 1 calc R U . . .
H66B H 0.658215 0.501782 0.311718 0.117 Uiso 1 1 calc R U . . .
C67 C 0.6141(6) 0.5025(8) 0.2677(3) 0.113(4) Uani 1 1 d . U . . .
H67A H 0.606249 0.542090 0.251456 0.169 Uiso 1 1 calc R U . . .
H67B H 0.578168 0.473495 0.267090 0.169 Uiso 1 1 calc R U . . .
H67C H 0.644144 0.466583 0.264423 0.169 Uiso 1 1 calc R U . . .
C68 C 0.5177(6) 0.7049(9) 0.2541(2) 0.115(4) Uani 1 1 d D . . . .
H68A H 0.518649 0.647575 0.256147 0.138 Uiso 1 1 calc R U . . .
H68B H 0.477084 0.719619 0.243549 0.138 Uiso 1 1 calc R U . . .
C69 C 0.5534(6) 0.7254(9) 0.2348(3) 0.119(5) Uani 1 1 d . U . . .
H69A H 0.534207 0.710410 0.213574 0.179 Uiso 1 1 calc R U . . .
H69B H 0.590936 0.698444 0.241551 0.179 Uiso 1 1 calc R U . . .
H69C H 0.559886 0.781773 0.235824 0.179 Uiso 1 1 calc R U . . .
C70 C 0.7020(3) 0.8287(6) 0.3765(2) 0.072(3) Uani 1 1 d . . . . .
H70A H 0.731393 0.788888 0.375095 0.086 Uiso 1 1 calc R U . . .
H70B H 0.710600 0.846899 0.398160 0.086 Uiso 1 1 calc R U . . .
C71 C 0.7064(5) 0.8988(7) 0.3550(3) 0.105(4) Uani 1 1 d . . . . .
H71A H 0.697341 0.880983 0.333523 0.157 Uiso 1 1 calc R U . . .
H71B H 0.746145 0.920057 0.360787 0.157 Uiso 1 1 calc R U . . .
H71C H 0.678541 0.939297 0.357100 0.157 Uiso 1 1 calc R U . . .
Cl1 Cl 0.40207(9) 0.86618(12) 0.29761(4) 0.0556(5) Uani 1 1 d . . . . .
F1 F 0.3117(3) 1.2669(3) 0.42163(17) 0.117(3) Uani 1 1 d . . . . .
F2 F 0.3239(3) 0.5491(4) 0.19571(12) 0.096(2) Uani 1 1 d . . . . .
F3 F 0.1763(2) 0.8174(3) 0.47117(11) 0.0723(14) Uani 1 1 d . . . . .
F4 F 0.6282(3) 0.2589(4) 0.30929(15) 0.099(2) Uani 1 1 d . . . . .
F5 F 0.8134(3) 0.8232(4) 0.27544(13) 0.0922(18) Uani 1 1 d . . . . .
Gd1 Gd 0.41946(2) 0.90881(2) 0.40097(2) 0.03667(10) Uani 1 1 d . . . . .
Gd2 Gd 0.39740(2) 0.67529(2) 0.41139(2) 0.03031(10) Uani 1 1 d . . . . .
Gd3 Gd 0.48980(2) 0.55639(2) 0.36982(2) 0.03329(10) Uani 1 1 d . . . . .
Gd4 Gd 0.59026(2) 0.69459(2) 0.33395(2) 0.03931(11) Uani 1 1 d . . . . .
Gd5 Gd 0.42429(2) 0.73872(2) 0.33612(2) 0.03170(10) Uani 1 1 d . . . . .
N1 N 0.4315(3) 0.9339(3) 0.45736(13) 0.0430(14) Uani 1 1 d . . . . .
N2 N 0.4532(3) 0.8730(4) 0.47759(13) 0.0468(14) Uani 1 1 d . . . . .
N3 N 0.4678(2) 0.6703(3) 0.46693(12) 0.0377(13) Uani 1 1 d . . . . .
N4 N 0.5150(3) 0.6046(4) 0.51333(13) 0.0495(16) Uani 1 1 d . . . . .
N5 N 0.3131(2) 0.7369(3) 0.31810(12) 0.0370(13) Uani 1 1 d . . . . .
N6 N 0.2806(2) 0.7780(3) 0.33517(12) 0.0388(13) Uani 1 1 d . . . . .
N7 N 0.3130(2) 0.8957(3) 0.40100(13) 0.0408(13) Uani 1 1 d . . . . .
N8 N 0.2271(3) 0.9463(4) 0.41260(16) 0.0567(17) Uani 1 1 d . . . . .
N9 N 0.2981(2) 0.6259(3) 0.38050(11) 0.0340(12) Uani 1 1 d . . . . .
N10 N 0.2964(2) 0.5747(3) 0.35574(12) 0.0342(12) Uani 1 1 d . . . . .
N11 N 0.4053(2) 0.5041(3) 0.32218(12) 0.0406(13) Uani 1 1 d . . . . .
N12 N 0.3684(3) 0.4258(4) 0.27742(14) 0.0513(16) Uani 1 1 d . . . . .
N13 N 0.4579(2) 0.4213(3) 0.38317(13) 0.0414(13) Uani 1 1 d . . . . .
N14 N 0.4183(2) 0.4183(4) 0.40194(13) 0.0432(14) Uani 1 1 d . . . . .
N15 N 0.3636(2) 0.5633(3) 0.44335(12) 0.0378(13) Uani 1 1 d . . . . .
N16 N 0.3066(3) 0.5135(5) 0.47537(15) 0.0571(18) Uani 1 1 d . . . . .
N17 N 0.6854(2) 0.6297(4) 0.36168(13) 0.0431(14) Uani 1 1 d . . . . .
N18 N 0.6830(2) 0.5780(4) 0.38552(13) 0.0462(15) Uani 1 1 d . . . . .
H18 H 0.713136 0.550618 0.395786 0.055 Uiso 1 1 calc R U . . .
N19 N 0.5702(2) 0.5114(3) 0.41774(12) 0.0393(13) Uani 1 1 d . . . . .
N20 N 0.6056(3) 0.4280(4) 0.46098(14) 0.0511(16) Uani 1 1 d . . . . .
O1 O 0.4004(2) 1.0332(3) 0.40698(12) 0.0549(13) Uani 1 1 d . . . . .
O2 O 0.44108(18) 0.7979(3) 0.43309(9) 0.0353(10) Uani 1 1 d . . . . .
O3 O 0.3966(2) 0.6760(3) 0.28987(10) 0.0440(11) Uani 1 1 d . . . . .
O4 O 0.36863(17) 0.7902(3) 0.37305(10) 0.0341(10) Uani 1 1 d . . . . .
O5 O 0.32885(19) 0.7288(3) 0.43138(10) 0.0382(10) Uani 1 1 d . . . . .
O6 O 0.38965(17) 0.6211(2) 0.35826(9) 0.0322(9) Uani 1 1 d . . . . .
O7 O 0.5372(2) 0.4654(3) 0.34647(11) 0.0473(12) Uani 1 1 d . . . . .
O8 O 0.43937(18) 0.5482(2) 0.41032(10) 0.0351(10) Uani 1 1 d . . . . .
O9 O 0.6573(2) 0.7224(4) 0.30874(12) 0.0612(15) Uani 1 1 d . . . . .
O10 O 0.58568(18) 0.6131(3) 0.37612(9) 0.0387(11) Uani 1 1 d . . . . .
O11 O 0.47035(19) 0.8516(3) 0.36893(10) 0.0378(10) Uani 1 1 d . . . . .
O12 O 0.52507(18) 0.7896(3) 0.34427(10) 0.0397(11) Uani 1 1 d . . . . .
O13 O 0.5641(2) 0.8856(3) 0.37745(14) 0.0602(15) Uani 1 1 d . . . . .
O14 O 0.47714(18) 0.6873(2) 0.38850(9) 0.0343(10) Uani 1 1 d . . . . .
O15 O 0.49318(18) 0.6397(3) 0.32972(9) 0.0367(10) Uani 1 1 d . . . . .
H15 H 0.478670 0.612776 0.309462 0.055 Uiso 1 1 d R U . . .
O16 O 0.3738(2) 0.9556(3) 0.34956(12) 0.0546(13) Uani 1 1 d . . . . .
H16A H 0.372959 0.924790 0.334399 0.082 Uiso 1 1 d R U . . .
O17 O 0.5170(2) 0.9527(3) 0.41714(13) 0.0615(15) Uani 1 1 d . . . . .
H17A H 0.539087 0.933843 0.406521 0.092 Uiso 1 1 d R U . . .
O18 O 0.5866(2) 0.5677(3) 0.30987(12) 0.0571(14) Uani 1 1 d . . . . .
H18A H 0.564636 0.528942 0.311186 0.086 Uiso 1 1 d R U . . .
O19 O 0.5305(2) 0.7367(4) 0.28393(11) 0.0661(16) Uani 1 1 d D . . . .
H19A H 0.566685 0.733541 0.291778 0.099 Uiso 1 1 d R U . . .
O20 O 0.6439(2) 0.7939(3) 0.36803(12) 0.0586(14) Uani 1 1 d . . . . .
H20 H 0.620473 0.822407 0.375066 0.088 Uiso 1 1 d R 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
C6 C1 C2 117.9(8) . . ?
O1 C1 C2 119.3(8) . . ?
O1 C1 C6 122.8(8) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(10) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 124.7(9) . . ?
C2 C3 F1 118.1(10) . . ?
F1 C3 C4 117.2(9) . . ?
C3 C4 H4 121.8 . . ?
C3 C4 C5 116.5(9) . . ?
C5 C4 H4 121.8 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(9) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C7 122.4(7) . . ?
C5 C6 C1 119.1(8) . . ?
C5 C6 C7 118.3(8) . . ?
C6 C7 H7 116.6 . . ?
N1 C7 C6 126.8(7) . . ?
N1 C7 H7 116.6 . . ?
N2 C8 C9 116.2(6) . . ?
N2 C8 O2 127.8(7) . . ?
O2 C8 C9 116.0(6) . . ?
C10 C9 C8 123.0(7) . . ?
N3 C9 C8 115.2(6) . . ?
N3 C9 C10 121.8(7) . . ?
C9 C10 H10 121.5 . . ?
C11 C10 C9 116.9(8) . . ?
C11 C10 H10 121.5 . . ?
C10 C11 H11 118.6 . . ?
N4 C11 C10 122.8(7) . . ?
N4 C11 H11 118.6 . . ?
N3 C12 H12 116.4 . . ?
N4 C12 H12 116.4 . . ?
N4 C12 N3 127.3(7) . . ?
C14 C13 C18 117.6(7) . . ?
O3 C13 C14 119.9(7) . . ?
O3 C13 C18 122.5(6) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(8) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 124.5(8) . . ?
F2 C15 C14 118.0(8) . . ?
F2 C15 C16 117.5(7) . . ?
C15 C16 H16 121.6 . . ?
C17 C16 C15 116.7(7) . . ?
C17 C16 H16 121.6 . . ?
C16 C17 H17 118.7 . . ?
C16 C17 C18 122.7(8) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C13 119.0(7) . . ?
C17 C18 C19 117.8(7) . . ?
C19 C18 C13 123.2(6) . . ?
C18 C19 H19 116.1 . . ?
N5 C19 C18 127.8(7) . . ?
N5 C19 H19 116.1 . . ?
N6 C20 C21 114.6(6) . . ?
N6 C20 O4 126.7(6) . . ?
O4 C20 C21 118.8(6) . . ?
C22 C21 C20 122.9(7) . . ?
N7 C21 C20 116.0(6) . . ?
N7 C21 C22 121.0(6) . . ?
C21 C22 H22 121.5 . . ?
C23 C22 C21 116.9(7) . . ?
C23 C22 H22 121.5 . . ?
C22 C23 H23 118.1 . . ?
N8 C23 C22 123.8(7) . . ?
N8 C23 H23 118.1 . . ?
N7 C24 H24 115.8 . . ?
N8 C24 H24 115.8 . . ?
N8 C24 N7 128.4(8) . . ?
C26 C25 C30 117.4(6) . . ?
O5 C25 C26 119.6(6) . . ?
O5 C25 C30 123.0(6) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(7) . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 124.0(7) . . ?
C28 C27 F3 118.8(7) . . ?
F3 C27 C26 117.1(8) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 C27 117.5(7) . . ?
C29 C28 H28 121.2 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(8) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 C29 119.8(7) . . ?
C25 C30 C31 123.6(6) . . ?
C29 C30 C31 116.7(7) . . ?
C30 C31 H31 116.3 . . ?
N9 C31 C30 127.3(6) . . ?
N9 C31 H31 116.3 . . ?
N10 C32 C33 117.2(6) . . ?
N10 C32 O6 127.0(6) . . ?
O6 C32 C33 115.8(5) . . ?
C34 C33 C32 123.8(6) . . ?
N11 C33 C32 114.4(6) . . ?
N11 C33 C34 121.7(6) . . ?
C33 C34 H34 121.0 . . ?
C33 C34 C35 118.1(7) . . ?
C35 C34 H34 121.0 . . ?
C34 C35 H35 119.0 . . ?
N12 C35 C34 121.9(7) . . ?
N12 C35 H35 119.0 . . ?
N11 C36 H36 116.2 . . ?
N12 C36 H36 116.2 . . ?
N12 C36 N11 127.7(7) . . ?
C42 C37 C38 116.5(7) . . ?
O7 C37 C38 120.7(7) . . ?
O7 C37 C42 122.8(7) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.4(8) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C40 123.7(8) . . ?
C38 C39 F4 118.6(9) . . ?
F4 C39 C40 117.7(8) . . ?
C39 C40 H40 121.3 . . ?
C41 C40 C39 117.4(8) . . ?
C41 C40 H40 121.3 . . ?
C40 C41 H41 118.8 . . ?
C40 C41 C42 122.3(9) . . ?
C42 C41 H41 118.8 . . ?
C37 C42 C41 118.6(8) . . ?
C37 C42 C43 126.2(7) . . ?
C41 C42 C43 115.3(8) . . ?
C42 C43 H43 116.6 . . ?
N13 C43 C42 126.7(7) . . ?
N13 C43 H43 116.6 . . ?
N14 C44 C45 118.2(6) . . ?
O8 C44 C45 115.7(6) . . ?
O8 C44 N14 126.1(6) . . ?
C46 C45 C44 124.4(7) . . ?
N15 C45 C44 115.2(6) . . ?
N15 C45 C46 120.3(7) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 C45 118.2(8) . . ?
C47 C46 H46 120.9 . . ?
C46 C47 H47 118.9 . . ?
N16 C47 C46 122.2(7) . . ?
N16 C47 H47 118.9 . . ?
N15 C48 H48 116.9 . . ?
N15 C48 N16 126.2(8) . . ?
N16 C48 H48 116.9 . . ?
C54 C49 C50 119.1(7) . . ?
O9 C49 C50 118.3(8) . . ?
O9 C49 C54 122.6(7) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 C49 118.8(9) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 C52 123.3(8) . . ?
F5 C51 C50 116.7(10) . . ?
F5 C51 C52 120.0(8) . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.3(8) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.5(9) . . ?
C54 C53 H53 119.7 . . ?
C49 C54 C53 119.0(8) . . ?
C49 C54 C55 124.7(7) . . ?
C53 C54 C55 116.3(8) . . ?
C54 C55 H55 117.6 . . ?
N17 C55 C54 124.7(7) . . ?
N17 C55 H55 117.6 . . ?
N18 C56 C57 116.7(6) . . ?
N18 C56 O10 126.5(7) . . ?
O10 C56 C57 116.7(6) . . ?
C58 C57 C56 122.8(7) . . ?
N19 C57 C56 115.7(6) . . ?
N19 C57 C58 121.5(7) . . ?
C57 C58 H58 121.0 . . ?
C57 C58 C59 117.9(7) . . ?
C59 C58 H58 121.0 . . ?
C58 C59 H59 119.1 . . ?
N20 C59 C58 121.9(7) . . ?
N20 C59 H59 119.1 . . ?
N19 C60 H60 116.5 . . ?
N20 C60 H60 116.5 . . ?
N20 C60 N19 127.0(7) . . ?
O11 C61 Gd5 58.6(3) . . ?
O12 C61 Gd5 57.1(3) . . ?
O12 C61 O11 115.5(6) . . ?
O13 C61 Gd5 175.2(5) . . ?
O13 C61 O11 120.6(7) . . ?
O13 C61 O12 123.9(6) . . ?
H62A C62 H62B 108.2 . . ?
C63 C62 H62A 109.8 . . ?
C63 C62 H62B 109.8 . . ?
O16 C62 H62A 109.8 . . ?
O16 C62 H62B 109.8 . . ?
O16 C62 C63 109.5(8) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
H64A C64 H64B 107.6 . . ?
C65 C64 H64A 108.6 . . ?
C65 C64 H64B 108.6 . . ?
C65 C64 O17 114.6(11) . . ?
O17 C64 H64A 108.6 . . ?
O17 C64 H64B 108.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H66A C66 H66B 107.7 . . ?
C67 C66 H66A 108.9 . . ?
C67 C66 H66B 108.9 . . ?
C67 C66 O18 113.5(10) . . ?
O18 C66 H66A 108.9 . . ?
O18 C66 H66B 108.9 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H68A C68 H68B 107.1 . . ?
C69 C68 H68A 107.7 . . ?
C69 C68 H68B 107.7 . . ?
C69 C68 O19 118.3(11) . . ?
O19 C68 H68A 107.7 . . ?
O19 C68 H68B 107.7 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H70A C70 H70B 108.0 . . ?
C71 C70 H70A 109.4 . . ?
C71 C70 H70B 109.4 . . ?
O20 C70 H70A 109.4 . . ?
O20 C70 H70B 109.4 . . ?
O20 C70 C71 111.2(8) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N1 Gd1 N7 82.64(18) . . ?
N1 Gd1 O4 123.71(16) . . ?
N7 Gd1 O4 65.22(16) . . ?
O1 Gd1 N1 71.68(19) . . ?
O1 Gd1 N7 81.5(2) . . ?
O1 Gd1 O2 136.27(17) . . ?
O1 Gd1 O4 138.74(17) . . ?
O1 Gd1 O11 129.74(18) . . ?
O1 Gd1 O16 74.92(19) . . ?
O1 Gd1 O17 82.4(2) . . ?
O2 Gd1 N1 64.75(17) . . ?
O2 Gd1 N7 89.37(16) . . ?
O2 Gd1 O4 69.75(14) . . ?
O2 Gd1 O16 145.35(16) . . ?
O11 Gd1 N1 139.03(17) . . ?
O11 Gd1 N7 129.65(17) . . ?
O11 Gd1 O2 88.28(15) . . ?
O11 Gd1 O4 66.91(14) . . ?
O11 Gd1 O16 74.12(17) . . ?
O11 Gd1 O17 72.78(17) . . ?
O16 Gd1 N1 144.21(19) . . ?
O16 Gd1 N7 80.06(18) . . ?
O16 Gd1 O4 75.88(16) . . ?
O17 Gd1 N1 77.54(19) . . ?
O17 Gd1 N7 157.57(19) . . ?
O17 Gd1 O2 91.59(18) . . ?
O17 Gd1 O4 135.56(16) . . ?
O17 Gd1 O16 110.52(19) . . ?
Gd5 Gd2 Gd3 57.692(8) . . ?
N3 Gd2 Gd3 98.21(12) . . ?
N3 Gd2 Gd5 130.70(12) . . ?
N3 Gd2 N15 70.57(17) . . ?
N9 Gd2 Gd3 96.89(12) . . ?
N9 Gd2 Gd5 87.23(11) . . ?
N9 Gd2 N3 141.24(17) . . ?
N9 Gd2 N15 71.83(16) . . ?
N9 Gd2 O4 80.97(15) . . ?
N15 Gd2 Gd3 99.52(13) . . ?
N15 Gd2 Gd5 147.52(12) . . ?
O2 Gd2 Gd3 114.92(10) . . ?
O2 Gd2 Gd5 87.50(10) . . ?
O2 Gd2 N3 63.05(16) . . ?
O2 Gd2 N9 137.97(16) . . ?
O2 Gd2 N15 124.68(16) . . ?
O2 Gd2 O4 67.64(14) . . ?
O2 Gd2 O6 128.17(14) . . ?
O4 Gd2 Gd3 99.81(9) . . ?
O4 Gd2 Gd5 42.12(9) . . ?
O4 Gd2 N3 130.62(16) . . ?
O4 Gd2 N15 148.20(15) . . ?
O5 Gd2 Gd3 168.58(12) . . ?
O5 Gd2 Gd5 123.15(11) . . ?
O5 Gd2 N3 88.99(16) . . ?
O5 Gd2 N9 72.13(16) . . ?
O5 Gd2 N15 74.44(17) . . ?
O5 Gd2 O2 76.24(15) . . ?
O5 Gd2 O4 81.87(15) . . ?
O5 Gd2 O6 130.09(14) . . ?
O5 Gd2 O8 136.48(15) . . ?
O5 Gd2 O14 150.80(16) . . ?
O6 Gd2 Gd3 41.57(9) . . ?
O6 Gd2 Gd5 40.99(9) . . ?
O6 Gd2 N3 139.62(15) . . ?
O6 Gd2 N9 61.87(15) . . ?
O6 Gd2 N15 106.53(16) . . ?
O6 Gd2 O4 73.19(14) . . ?
O8 Gd2 Gd3 37.97(10) . . ?
O8 Gd2 Gd5 94.62(10) . . ?
O8 Gd2 N3 79.84(16) . . ?
O8 Gd2 N9 90.86(16) . . ?
O8 Gd2 N15 62.14(16) . . ?
O8 Gd2 O2 131.13(14) . . ?
O8 Gd2 O4 135.93(14) . . ?
O8 Gd2 O6 64.97(14) . . ?
O14 Gd2 Gd3 38.46(10) . . ?
O14 Gd2 Gd5 41.47(10) . . ?
O14 Gd2 N3 91.80(15) . . ?
O14 Gd2 N9 121.16(15) . . ?
O14 Gd2 N15 132.92(16) . . ?
O14 Gd2 O2 78.16(14) . . ?
O14 Gd2 O4 75.55(13) . . ?
O14 Gd2 O6 59.88(14) . . ?
O14 Gd2 O8 72.12(14) . . ?
Gd2 Gd3 Gd4 110.749(11) . . ?
Gd5 Gd3 Gd2 60.388(8) . . ?
Gd5 Gd3 Gd4 63.528(9) . . ?
N11 Gd3 Gd2 99.51(12) . . ?
N11 Gd3 Gd4 106.19(12) . . ?
N11 Gd3 Gd5 78.81(12) . . ?
N13 Gd3 Gd2 97.55(13) . . ?
N13 Gd3 Gd4 151.49(13) . . ?
N13 Gd3 Gd5 139.14(12) . . ?
N13 Gd3 N11 71.20(17) . . ?
N13 Gd3 N19 74.57(18) . . ?
N19 Gd3 Gd2 98.35(12) . . ?
N19 Gd3 Gd4 97.21(12) . . ?
N19 Gd3 Gd5 137.95(13) . . ?
N19 Gd3 N11 143.04(18) . . ?
O6 Gd3 Gd2 41.02(9) . . ?
O6 Gd3 Gd4 106.11(9) . . ?
O6 Gd3 Gd5 42.78(9) . . ?
O6 Gd3 N11 61.21(15) . . ?
O6 Gd3 N13 97.40(16) . . ?
O6 Gd3 N19 138.14(15) . . ?
O7 Gd3 Gd2 170.02(13) . . ?
O7 Gd3 Gd4 79.20(13) . . ?
O7 Gd3 Gd5 126.44(12) . . ?
O7 Gd3 N11 76.29(17) . . ?
O7 Gd3 N13 72.57(18) . . ?
O7 Gd3 N19 80.62(17) . . ?
O7 Gd3 O6 137.10(15) . . ?
O7 Gd3 O8 133.38(16) . . ?
O7 Gd3 O10 77.15(17) . . ?
O7 Gd3 O14 152.73(16) . . ?
O8 Gd3 Gd2 37.71(10) . . ?
O8 Gd3 Gd4 142.99(10) . . ?
O8 Gd3 Gd5 97.03(10) . . ?
O8 Gd3 N11 99.70(15) . . ?
O8 Gd3 N13 62.59(17) . . ?
O8 Gd3 N19 76.02(15) . . ?
O8 Gd3 O6 64.35(13) . . ?
O8 Gd3 O10 124.29(14) . . ?
O8 Gd3 O14 70.68(14) . . ?
O10 Gd3 Gd2 111.41(11) . . ?
O10 Gd3 Gd4 33.64(10) . . ?
O10 Gd3 Gd5 89.38(11) . . ?
O10 Gd3 N11 135.63(15) . . ?
O10 Gd3 N13 131.48(17) . . ?
O10 Gd3 N19 63.66(16) . . ?
O10 Gd3 O6 130.07(15) . . ?
O10 Gd3 O14 77.44(15) . . ?
O14 Gd3 Gd2 37.16(10) . . ?
O14 Gd3 Gd4 74.18(10) . . ?
O14 Gd3 Gd5 43.59(10) . . ?
O14 Gd3 N11 116.72(15) . . ?
O14 Gd3 N13 133.22(16) . . ?
O14 Gd3 N19 96.79(16) . . ?
O14 Gd3 O6 58.63(14) . . ?
O15 Gd3 Gd2 100.71(11) . . ?
O15 Gd3 Gd4 34.36(10) . . ?
O15 Gd3 Gd5 40.74(10) . . ?
O15 Gd3 N11 75.82(16) . . ?
O15 Gd3 N13 144.42(17) . . ?
O15 Gd3 N19 131.57(16) . . ?
O15 Gd3 O6 77.66(14) . . ?
O15 Gd3 O7 87.13(16) . . ?
O15 Gd3 O8 137.77(15) . . ?
O15 Gd3 O10 67.95(15) . . ?
O15 Gd3 O14 74.26(14) . . ?
Gd3 Gd4 Gd5 54.241(8) . . ?
Gd3 Gd4 H19A 123.0 . . ?
Gd5 Gd4 H19A 85.4 . . ?
N17 Gd4 Gd3 94.93(13) . . ?
N17 Gd4 Gd5 145.13(12) . . ?
N17 Gd4 H19A 128.8 . . ?
O9 Gd4 Gd3 155.77(16) . . ?
O9 Gd4 Gd5 143.05(15) . . ?
O9 Gd4 N17 71.64(19) . . ?
O9 Gd4 O10 135.61(18) . . ?
O9 Gd4 O12 122.35(19) . . ?
O9 Gd4 O15 145.28(18) . . ?
O9 Gd4 O18 85.2(2) . . ?
O9 Gd4 O19 77.9(2) . . ?
O9 Gd4 H19A 59.8 . . ?
O9 Gd4 O20 80.9(2) . . ?
O10 Gd4 Gd3 34.28(10) . . ?
O10 Gd4 Gd5 81.33(10) . . ?
O10 Gd4 N17 64.23(16) . . ?
O10 Gd4 O15 66.57(14) . . ?
O10 Gd4 O18 79.68(17) . . ?
O10 Gd4 O19 140.69(18) . . ?
O10 Gd4 H19A 156.1 . . ?
O10 Gd4 O20 92.06(18) . . ?
O12 Gd4 Gd3 81.19(11) . . ?
O12 Gd4 Gd5 34.77(11) . . ?
O12 Gd4 N17 138.34(17) . . ?
O12 Gd4 O10 94.97(15) . . ?
O12 Gd4 O15 68.64(15) . . ?
O12 Gd4 O18 139.02(16) . . ?
O12 Gd4 O19 73.85(17) . . ?
O12 Gd4 H19A 85.0 . . ?
O12 Gd4 O20 69.74(16) . . ?
O15 Gd4 Gd3 32.33(10) . . ?
O15 Gd4 Gd5 34.05(10) . . ?
O15 Gd4 N17 124.56(17) . . ?
O15 Gd4 H19A 91.5 . . ?
O18 Gd4 Gd3 71.70(13) . . ?
O18 Gd4 Gd5 104.81(12) . . ?
O18 Gd4 N17 75.50(18) . . ?
O18 Gd4 O15 72.09(16) . . ?
O18 Gd4 O19 84.9(2) . . ?
O18 Gd4 H19A 84.7 . . ?
O19 Gd4 Gd3 106.46(15) . . ?
O19 Gd4 Gd5 68.02(13) . . ?
O19 Gd4 N17 144.73(18) . . ?
O19 Gd4 O15 74.33(17) . . ?
O19 Gd4 H19A 18.1 . . ?
O20 Gd4 Gd3 115.86(13) . . ?
O20 Gd4 Gd5 102.08(12) . . ?
O20 Gd4 N17 75.16(19) . . ?
O20 Gd4 O15 130.62(16) . . ?
O20 Gd4 O18 150.22(18) . . ?
O20 Gd4 O19 117.3(2) . . ?
O20 Gd4 H19A 110.2 . . ?
C61 Gd5 Gd2 95.49(14) . . ?
C61 Gd5 Gd3 98.61(14) . . ?
Cl1 Gd5 C61 77.18(15) . . ?
Cl1 Gd5 Gd2 138.22(5) . . ?
Cl1 Gd5 Gd3 159.28(4) . . ?
Gd3 Gd5 Gd2 61.921(8) . . ?
N5 Gd5 C61 140.88(19) . . ?
N5 Gd5 Cl1 78.14(12) . . ?
N5 Gd5 Gd2 83.32(12) . . ?
N5 Gd5 Gd3 114.58(12) . . ?
O3 Gd5 C61 133.23(19) . . ?
O3 Gd5 Cl1 80.83(13) . . ?
O3 Gd5 Gd2 127.27(13) . . ?
O3 Gd5 Gd3 87.96(12) . . ?
O3 Gd5 N5 70.80(17) . . ?
O3 Gd5 O4 133.24(15) . . ?
O3 Gd5 O6 86.07(16) . . ?
O3 Gd5 O11 151.62(16) . . ?
O3 Gd5 O12 110.13(16) . . ?
O3 Gd5 O14 129.86(15) . . ?
O3 Gd5 O15 66.85(15) . . ?
O4 Gd5 C61 89.62(17) . . ?
O4 Gd5 Cl1 94.86(11) . . ?
O4 Gd5 Gd2 43.54(10) . . ?
O4 Gd5 Gd3 105.46(10) . . ?
O4 Gd5 N5 62.83(15) . . ?
O6 Gd5 C61 129.51(17) . . ?
O6 Gd5 Cl1 150.28(10) . . ?
O6 Gd5 Gd2 41.79(9) . . ?
O6 Gd5 Gd3 44.23(9) . . ?
O6 Gd5 N5 72.37(15) . . ?
O6 Gd5 O4 75.04(14) . . ?
O6 Gd5 O11 122.22(14) . . ?
O6 Gd5 O14 58.53(13) . . ?
O11 Gd5 C61 26.14(17) . . ?
O11 Gd5 Cl1 74.82(11) . . ?
O11 Gd5 Gd2 81.07(10) . . ?
O11 Gd5 Gd3 110.23(10) . . ?
O11 Gd5 N5 117.03(16) . . ?
O11 Gd5 O4 64.25(13) . . ?
O11 Gd5 O14 71.74(14) . . ?
O12 Gd5 C61 25.78(17) . . ?
O12 Gd5 Cl1 80.48(12) . . ?
O12 Gd5 Gd2 110.31(10) . . ?
O12 Gd5 Gd3 87.19(11) . . ?
O12 Gd5 N5 158.15(16) . . ?
O12 Gd5 O4 115.00(14) . . ?
O12 Gd5 O6 129.20(14) . . ?
O12 Gd5 O11 51.89(14) . . ?
O12 Gd5 O14 75.90(14) . . ?
O14 Gd5 C61 71.07(17) . . ?
O14 Gd5 Cl1 146.31(11) . . ?
O14 Gd5 Gd2 38.56(9) . . ?
O14 Gd5 Gd3 41.93(10) . . ?
O14 Gd5 N5 121.17(15) . . ?
O14 Gd5 O4 74.29(13) . . ?
O15 Gd5 C61 90.15(18) . . ?
O15 Gd5 Cl1 120.69(11) . . ?
O15 Gd5 Gd2 100.13(10) . . ?
O15 Gd5 Gd3 38.61(10) . . ?
O15 Gd5 N5 128.68(16) . . ?
O15 Gd5 O4 143.40(14) . . ?
O15 Gd5 O6 77.08(14) . . ?
O15 Gd5 O11 114.05(14) . . ?
O15 Gd5 O12 67.32(15) . . ?
O15 Gd5 O14 71.08(13) . . ?
C7 N1 Gd1 130.6(5) . . ?
C7 N1 N2 112.3(6) . . ?
N2 N1 Gd1 117.1(4) . . ?
C8 N2 N1 111.2(6) . . ?
C9 N3 C12 115.7(6) . . ?
C9 N3 Gd2 115.3(4) . . ?
C12 N3 Gd2 127.7(5) . . ?
C12 N4 C11 115.4(7) . . ?
C19 N5 Gd5 131.3(5) . . ?
C19 N5 N6 109.6(5) . . ?
N6 N5 Gd5 119.0(4) . . ?
C20 N6 N5 113.2(5) . . ?
C21 N7 C24 115.5(6) . . ?
C21 N7 Gd1 116.1(4) . . ?
C24 N7 Gd1 126.9(5) . . ?
C24 N8 C23 114.3(7) . . ?
C31 N9 Gd2 129.6(4) . . ?
C31 N9 N10 112.1(5) . . ?
N10 N9 Gd2 118.2(3) . . ?
C32 N10 N9 111.7(5) . . ?
C33 N11 Gd3 116.8(4) . . ?
C36 N11 C33 115.0(6) . . ?
C36 N11 Gd3 127.9(5) . . ?
C36 N12 C35 115.6(6) . . ?
C43 N13 Gd3 130.3(5) . . ?
C43 N13 N14 112.7(6) . . ?
N14 N13 Gd3 117.0(4) . . ?
C44 N14 N13 111.8(6) . . ?
C45 N15 Gd2 114.7(4) . . ?
C48 N15 C45 117.3(6) . . ?
C48 N15 Gd2 127.1(5) . . ?
C47 N16 C48 115.6(7) . . ?
C55 N17 Gd4 131.4(5) . . ?
C55 N17 N18 111.8(6) . . ?
N18 N17 Gd4 116.8(4) . . ?
C56 N18 N17 112.6(6) . . ?
C56 N18 H18 123.7 . . ?
N17 N18 H18 123.7 . . ?
C57 N19 Gd3 114.7(4) . . ?
C60 N19 C57 116.1(6) . . ?
C60 N19 Gd3 127.3(5) . . ?
C60 N20 C59 115.6(6) . . ?
C1 O1 Gd1 143.4(5) . . ?
C8 O2 Gd1 117.9(4) . . ?
C8 O2 Gd2 120.1(4) . . ?
Gd1 O2 Gd2 116.71(16) . . ?
C13 O3 Gd5 144.4(5) . . ?
C20 O4 Gd1 111.8(4) . . ?
C20 O4 Gd2 117.2(4) . . ?
C20 O4 Gd5 115.9(4) . . ?
Gd1 O4 Gd2 105.90(15) . . ?
Gd5 O4 Gd1 110.20(15) . . ?
Gd5 O4 Gd2 94.34(14) . . ?
C25 O5 Gd2 144.1(4) . . ?
C32 O6 Gd2 115.5(4) . . ?
C32 O6 Gd3 117.1(4) . . ?
C32 O6 Gd5 130.1(4) . . ?
Gd2 O6 Gd3 97.41(13) . . ?
Gd5 O6 Gd2 97.22(14) . . ?
Gd5 O6 Gd3 92.99(13) . . ?
C37 O7 Gd3 141.3(5) . . ?
C44 O8 Gd2 122.8(4) . . ?
C44 O8 Gd3 119.8(4) . . ?
Gd2 O8 Gd3 104.32(15) . . ?
C49 O9 Gd4 142.4(5) . . ?
C56 O10 Gd3 120.0(4) . . ?
C56 O10 Gd4 119.7(4) . . ?
Gd4 O10 Gd3 112.08(16) . . ?
C61 O11 Gd1 144.8(4) . . ?
C61 O11 Gd5 95.3(4) . . ?
Gd1 O11 Gd5 118.37(17) . . ?
C61 O12 Gd4 142.0(4) . . ?
C61 O12 Gd5 97.2(4) . . ?
Gd4 O12 Gd5 112.15(18) . . ?
Gd2 O14 Gd3 104.38(16) . . ?
Gd2 O14 Gd5 99.97(15) . . ?
Gd3 O14 Gd5 94.47(14) . . ?
Gd3 O15 Gd4 113.31(17) . . ?
Gd3 O15 Gd5 100.66(15) . . ?
Gd3 O15 H15 110.3 . . ?
Gd4 O15 H15 110.3 . . ?
Gd5 O15 Gd4 111.54(18) . . ?
Gd5 O15 H15 110.3 . . ?
C62 O16 Gd1 131.9(5) . . ?
C62 O16 H16A 108.2 . . ?
Gd1 O16 H16A 117.6 . . ?
C64 O17 Gd1 135.9(5) . . ?
C64 O17 H17A 108.8 . . ?
Gd1 O17 H17A 113.3 . . ?
C66 O18 Gd4 121.8(6) . . ?
C66 O18 H18A 107.9 . . ?
Gd4 O18 H18A 128.5 . . ?
C68 O19 Gd4 134.1(7) . . ?
C68 O19 H19A 108.9 . . ?
Gd4 O19 H19A 46.0 . . ?
C70 O20 Gd4 139.6(5) . . ?
C70 O20 H20 108.9 . . ?
Gd4 O20 H20 110.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.435(12) . ?
C1 C6 1.422(12) . ?
C1 O1 1.286(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.345(14) . ?
C3 C4 1.385(14) . ?
C3 F1 1.349(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(11) . ?
C6 C7 1.427(11) . ?
C7 H7 0.9500 . ?
C7 N1 1.300(9) . ?
C8 C9 1.498(10) . ?
C8 N2 1.296(9) . ?
C8 O2 1.302(8) . ?
C9 C10 1.380(10) . ?
C9 N3 1.342(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(11) . ?
C11 H11 0.9500 . ?
C11 N4 1.344(10) . ?
C12 H12 0.9500 . ?
C12 N3 1.345(9) . ?
C12 N4 1.314(9) . ?
C13 C14 1.405(11) . ?
C13 C18 1.427(10) . ?
C13 O3 1.307(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.358(11) . ?
C15 C16 1.372(12) . ?
C15 F2 1.357(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.364(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(10) . ?
C18 C19 1.414(10) . ?
C19 H19 0.9500 . ?
C19 N5 1.302(9) . ?
C20 C21 1.477(10) . ?
C20 N6 1.283(9) . ?
C20 O4 1.333(8) . ?
C21 C22 1.382(10) . ?
C21 N7 1.342(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(11) . ?
C23 H23 0.9500 . ?
C23 N8 1.336(11) . ?
C24 H24 0.9500 . ?
C24 N7 1.350(9) . ?
C24 N8 1.302(10) . ?
C25 C26 1.406(10) . ?
C25 C30 1.410(10) . ?
C25 O5 1.293(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(10) . ?
C27 C28 1.361(12) . ?
C27 F3 1.362(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.354(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.410(10) . ?
C30 C31 1.449(10) . ?
C31 H31 0.9500 . ?
C31 N9 1.290(8) . ?
C32 C33 1.494(9) . ?
C32 N10 1.283(8) . ?
C32 O6 1.311(8) . ?
C33 C34 1.368(9) . ?
C33 N11 1.353(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(10) . ?
C35 H35 0.9500 . ?
C35 N12 1.339(10) . ?
C36 H36 0.9500 . ?
C36 N11 1.334(9) . ?
C36 N12 1.329(10) . ?
C37 C38 1.428(11) . ?
C37 C42 1.415(11) . ?
C37 O7 1.296(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.332(12) . ?
C39 C40 1.368(14) . ?
C39 F4 1.350(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.360(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.432(11) . ?
C42 C43 1.437(11) . ?
C43 H43 0.9500 . ?
C43 N13 1.291(9) . ?
C44 C45 1.484(9) . ?
C44 N14 1.293(9) . ?
C44 O8 1.285(8) . ?
C45 C46 1.375(10) . ?
C45 N15 1.331(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.363(12) . ?
C47 H47 0.9500 . ?
C47 N16 1.327(11) . ?
C48 H48 0.9500 . ?
C48 N15 1.320(9) . ?
C48 N16 1.334(9) . ?
C49 C50 1.425(11) . ?
C49 C54 1.396(12) . ?
C49 O9 1.309(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.365(12) . ?
C51 C52 1.365(13) . ?
C51 F5 1.348(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.367(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.431(11) . ?
C54 C55 1.443(11) . ?
C55 H55 0.9500 . ?
C55 N17 1.288(8) . ?
C56 C57 1.482(10) . ?
C56 N18 1.291(8) . ?
C56 O10 1.300(8) . ?
C57 C58 1.371(10) . ?
C57 N19 1.336(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.378(11) . ?
C59 H59 0.9500 . ?
C59 N20 1.337(10) . ?
C60 H60 0.9500 . ?
C60 N19 1.336(9) . ?
C60 N20 1.331(9) . ?
C61 Gd5 2.930(7) . ?
C61 O11 1.297(8) . ?
C61 O12 1.285(8) . ?
C61 O13 1.272(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.532(15) . ?
C62 O16 1.474(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.388(19) . ?
C64 O17 1.440(10) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.429(15) . ?
C66 O18 1.472(11) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.399(15) . ?
C68 O19 1.404(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.566(15) . ?
C70 O20 1.457(9) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
Cl1 Gd5 2.7564(19) . ?
Gd1 N1 2.510(6) . ?
Gd1 N7 2.530(5) . ?
Gd1 O1 2.215(5) . ?
Gd1 O2 2.366(4) . ?
Gd1 O4 2.531(4) . ?
Gd1 O11 2.316(4) . ?
Gd1 O16 2.422(5) . ?
Gd1 O17 2.360(5) . ?
Gd2 Gd3 3.8095(4) . ?
Gd2 Gd5 3.7538(4) . ?
Gd2 N3 2.622(5) . ?
Gd2 N9 2.549(5) . ?
Gd2 N15 2.643(5) . ?
Gd2 O2 2.438(4) . ?
Gd2 O4 2.593(4) . ?
Gd2 O5 2.241(4) . ?
Gd2 O6 2.521(4) . ?
Gd2 O8 2.405(4) . ?
Gd2 O14 2.376(4) . ?
Gd3 Gd4 3.9791(5) . ?
Gd3 Gd5 3.6493(4) . ?
Gd3 N11 2.683(6) . ?
Gd3 N13 2.559(6) . ?
Gd3 N19 2.599(5) . ?
Gd3 O6 2.549(4) . ?
Gd3 O7 2.324(5) . ?
Gd3 O8 2.419(4) . ?
Gd3 O10 2.419(4) . ?
Gd3 O14 2.446(4) . ?
Gd3 O15 2.317(4) . ?
Gd4 Gd5 4.0255(4) . ?
Gd4 N17 2.536(6) . ?
Gd4 O9 2.222(5) . ?
Gd4 O10 2.379(4) . ?
Gd4 O12 2.372(5) . ?
Gd4 O15 2.445(4) . ?
Gd4 O18 2.426(5) . ?
Gd4 O19 2.437(5) . ?
Gd4 H19A 1.9495 . ?
Gd4 O20 2.424(5) . ?
Gd5 N5 2.548(5) . ?
Gd5 O3 2.281(4) . ?
Gd5 O4 2.525(4) . ?
Gd5 O6 2.482(4) . ?
Gd5 O11 2.511(4) . ?
Gd5 O12 2.478(4) . ?
Gd5 O14 2.524(4) . ?
Gd5 O15 2.423(4) . ?
N1 N2 1.395(8) . ?
N5 N6 1.406(8) . ?
N9 N10 1.410(7) . ?
N13 N14 1.410(8) . ?
N17 N18 1.402(8) . ?
N18 H18 0.8800 . ?
O15 H15 0.9999 . ?
O16 H16A 0.8587 . ?
O17 H17A 0.8556 . ?
O18 H18A 0.8554 . ?
O19 H19A 0.8402 . ?
O20 H20 0.8576 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C46 H46 F1 0.95 2.16 3.009(10) 148.0 1_545 yes
O16 H16A Cl1 0.86 2.19 3.006(6) 158.9 . yes
O17 H17A O13 0.86 1.77 2.599(7) 162.6 . yes
O20 H20 O13 0.86 1.75 2.576(7) 162.5 . yes
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 3.9(16) . . . . ?
C1 C2 C3 F1 -175.3(8) . . . . ?
C1 C6 C7 N1 -6.2(13) . . . . ?
C2 C1 C6 C5 1.0(11) . . . . ?
C2 C1 C6 C7 174.8(7) . . . . ?
C2 C1 O1 Gd1 -157.5(7) . . . . ?
C2 C3 C4 C5 -1.8(16) . . . . ?
C3 C4 C5 C6 -0.8(14) . . . . ?
C4 C5 C6 C1 1.1(13) . . . . ?
C4 C5 C6 C7 -173.0(8) . . . . ?
C5 C6 C7 N1 167.7(8) . . . . ?
C6 C1 C2 C3 -3.4(13) . . . . ?
C6 C1 O1 Gd1 22.0(13) . . . . ?
C6 C7 N1 Gd1 4.3(12) . . . . ?
C6 C7 N1 N2 -178.0(7) . . . . ?
C7 N1 N2 C8 171.6(6) . . . . ?
C8 C9 C10 C11 -177.4(7) . . . . ?
C8 C9 N3 C12 178.0(6) . . . . ?
C8 C9 N3 Gd2 -14.1(7) . . . . ?
C9 C8 N2 N1 -177.9(5) . . . . ?
C9 C8 O2 Gd1 -172.5(4) . . . . ?
C9 C8 O2 Gd2 34.1(7) . . . . ?
C9 C10 C11 N4 0.7(12) . . . . ?
C10 C9 N3 C12 -0.4(10) . . . . ?
C10 C9 N3 Gd2 167.5(5) . . . . ?
C10 C11 N4 C12 -2.5(11) . . . . ?
C13 C14 C15 C16 1.4(13) . . . . ?
C13 C14 C15 F2 -179.0(7) . . . . ?
C13 C18 C19 N5 -3.6(11) . . . . ?
C14 C13 C18 C17 1.9(10) . . . . ?
C14 C13 C18 C19 -176.5(7) . . . . ?
C14 C13 O3 Gd5 179.0(6) . . . . ?
C14 C15 C16 C17 1.2(13) . . . . ?
C15 C16 C17 C18 -2.2(12) . . . . ?
C16 C17 C18 C13 0.7(11) . . . . ?
C16 C17 C18 C19 179.2(7) . . . . ?
C17 C18 C19 N5 178.0(7) . . . . ?
C18 C13 C14 C15 -2.9(11) . . . . ?
C18 C13 O3 Gd5 -1.2(12) . . . . ?
C18 C19 N5 Gd5 1.1(10) . . . . ?
C18 C19 N5 N6 176.4(6) . . . . ?
C19 N5 N6 C20 174.0(6) . . . . ?
C20 C21 C22 C23 179.9(7) . . . . ?
C20 C21 N7 C24 -179.8(6) . . . . ?
C20 C21 N7 Gd1 13.6(7) . . . . ?
C21 C20 N6 N5 175.0(5) . . . . ?
C21 C20 O4 Gd1 -36.3(7) . . . . ?
C21 C20 O4 Gd2 86.2(6) . . . . ?
C21 C20 O4 Gd5 -163.6(4) . . . . ?
C21 C22 C23 N8 0.8(12) . . . . ?
C22 C21 N7 C24 3.0(10) . . . . ?
C22 C21 N7 Gd1 -163.6(5) . . . . ?
C22 C23 N8 C24 1.2(12) . . . . ?
C25 C26 C27 C28 2.1(12) . . . . ?
C25 C26 C27 F3 -179.6(7) . . . . ?
C25 C30 C31 N9 -2.6(11) . . . . ?
C26 C25 C30 C29 2.5(10) . . . . ?
C26 C25 C30 C31 -177.1(6) . . . . ?
C26 C25 O5 Gd2 172.7(5) . . . . ?
C26 C27 C28 C29 0.3(13) . . . . ?
C27 C28 C29 C30 -1.2(12) . . . . ?
C28 C29 C30 C25 -0.2(11) . . . . ?
C28 C29 C30 C31 179.4(7) . . . . ?
C29 C30 C31 N9 177.8(7) . . . . ?
C30 C25 C26 C27 -3.3(10) . . . . ?
C30 C25 O5 Gd2 -7.8(11) . . . . ?
C30 C31 N9 Gd2 4.2(10) . . . . ?
C30 C31 N9 N10 -179.3(6) . . . . ?
C31 N9 N10 C32 165.3(5) . . . . ?
C32 C33 C34 C35 177.2(6) . . . . ?
C32 C33 N11 C36 -177.3(6) . . . . ?
C32 C33 N11 Gd3 8.2(7) . . . . ?
C33 C32 N10 N9 176.0(5) . . . . ?
C33 C32 O6 Gd2 -157.6(4) . . . . ?
C33 C32 O6 Gd3 -43.8(6) . . . . ?
C33 C32 O6 Gd5 76.7(6) . . . . ?
C33 C34 C35 N12 0.3(11) . . . . ?
C34 C33 N11 C36 1.7(9) . . . . ?
C34 C33 N11 Gd3 -172.7(5) . . . . ?
C34 C35 N12 C36 1.0(11) . . . . ?
C37 C38 C39 C40 1.7(14) . . . . ?
C37 C38 C39 F4 -179.1(8) . . . . ?
C37 C42 C43 N13 -2.1(12) . . . . ?
C38 C37 C42 C41 -0.1(10) . . . . ?
C38 C37 C42 C43 -179.4(7) . . . . ?
C38 C37 O7 Gd3 -176.0(5) . . . . ?
C38 C39 C40 C41 -1.1(15) . . . . ?
C39 C40 C41 C42 -0.1(14) . . . . ?
C40 C41 C42 C37 0.7(12) . . . . ?
C40 C41 C42 C43 180.0(8) . . . . ?
C41 C42 C43 N13 178.6(7) . . . . ?
C42 C37 C38 C39 -1.0(11) . . . . ?
C42 C37 O7 Gd3 5.3(12) . . . . ?
C42 C43 N13 Gd3 1.0(11) . . . . ?
C42 C43 N13 N14 -177.4(6) . . . . ?
C43 N13 N14 C44 167.3(6) . . . . ?
C44 C45 C46 C47 175.1(7) . . . . ?
C44 C45 N15 C48 -173.8(6) . . . . ?
C44 C45 N15 Gd2 16.1(7) . . . . ?
C45 C44 N14 N13 179.7(5) . . . . ?
C45 C44 O8 Gd2 -31.4(7) . . . . ?
C45 C44 O8 Gd3 -166.4(4) . . . . ?
C45 C46 C47 N16 -1.5(12) . . . . ?
C46 C45 N15 C48 3.0(9) . . . . ?
C46 C45 N15 Gd2 -167.1(5) . . . . ?
C46 C47 N16 C48 2.6(12) . . . . ?
C49 C50 C51 C52 0.9(14) . . . . ?
C49 C50 C51 F5 -178.8(8) . . . . ?
C49 C54 C55 N17 -7.1(13) . . . . ?
C50 C49 C54 C53 -0.7(12) . . . . ?
C50 C49 C54 C55 177.3(8) . . . . ?
C50 C49 O9 Gd4 -158.5(7) . . . . ?
C50 C51 C52 C53 -0.8(14) . . . . ?
C51 C52 C53 C54 -0.2(13) . . . . ?
C52 C53 C54 C49 0.9(12) . . . . ?
C52 C53 C54 C55 -177.3(8) . . . . ?
C53 C54 C55 N17 171.0(7) . . . . ?
C54 C49 C50 C51 -0.1(12) . . . . ?
C54 C49 O9 Gd4 20.6(14) . . . . ?
C54 C55 N17 Gd4 1.9(11) . . . . ?
C54 C55 N17 N18 -180.0(7) . . . . ?
C55 N17 N18 C56 177.9(6) . . . . ?
C56 C57 C58 C59 179.3(7) . . . . ?
C56 C57 N19 C60 -178.7(6) . . . . ?
C56 C57 N19 Gd3 15.9(7) . . . . ?
C57 C56 N18 N17 179.7(6) . . . . ?
C57 C56 O10 Gd3 -30.3(7) . . . . ?
C57 C56 O10 Gd4 -176.3(4) . . . . ?
C57 C58 C59 N20 -2.1(12) . . . . ?
C58 C57 N19 C60 0.5(10) . . . . ?
C58 C57 N19 Gd3 -164.8(6) . . . . ?
C58 C59 N20 C60 3.2(11) . . . . ?
C63 C62 O16 Gd1 75.4(11) . . . . ?
C65 C64 O17 Gd1 -86.0(13) . . . . ?
C67 C66 O18 Gd4 -136.4(9) . . . . ?
C69 C68 O19 Gd4 -91.4(15) . . . . ?
C71 C70 O20 Gd4 88.5(10) . . . . ?
F1 C3 C4 C5 177.4(8) . . . . ?
F2 C15 C16 C17 -178.4(7) . . . . ?
F3 C27 C28 C29 -178.0(7) . . . . ?
F4 C39 C40 C41 179.7(8) . . . . ?
F5 C51 C52 C53 179.0(8) . . . . ?
Gd1 N1 N2 C8 -10.3(7) . . . . ?
Gd2 N9 N10 C32 -17.8(6) . . . . ?
Gd3 N13 N14 C44 -11.3(6) . . . . ?
Gd4 N17 N18 C56 -3.7(7) . . . . ?
Gd5 C61 O11 Gd1 163.7(7) . . . . ?
Gd5 C61 O12 Gd4 -141.1(7) . . . . ?
Gd5 N5 N6 C20 -10.0(7) . . . . ?
N2 C8 C9 C10 -12.1(10) . . . . ?
N2 C8 C9 N3 169.5(6) . . . . ?
N2 C8 O2 Gd1 6.8(9) . . . . ?
N2 C8 O2 Gd2 -146.6(6) . . . . ?
N3 C9 C10 C11 0.9(11) . . . . ?
N3 C12 N4 C11 3.2(11) . . . . ?
N4 C12 N3 C9 -1.8(10) . . . . ?
N4 C12 N3 Gd2 -167.9(5) . . . . ?
N6 C20 C21 C22 14.7(10) . . . . ?
N6 C20 C21 N7 -162.5(6) . . . . ?
N6 C20 O4 Gd1 142.0(6) . . . . ?
N6 C20 O4 Gd2 -95.5(7) . . . . ?
N6 C20 O4 Gd5 14.7(8) . . . . ?
N7 C21 C22 C23 -3.1(10) . . . . ?
N7 C24 N8 C23 -1.3(12) . . . . ?
N8 C24 N7 C21 -0.8(12) . . . . ?
N8 C24 N7 Gd1 164.2(6) . . . . ?
N10 C32 C33 C34 25.0(9) . . . . ?
N10 C32 C33 N11 -155.9(6) . . . . ?
N10 C32 O6 Gd2 20.3(8) . . . . ?
N10 C32 O6 Gd3 134.2(6) . . . . ?
N10 C32 O6 Gd5 -105.4(6) . . . . ?
N11 C33 C34 C35 -1.8(10) . . . . ?
N11 C36 N12 C35 -1.1(11) . . . . ?
N12 C36 N11 C33 -0.3(11) . . . . ?
N12 C36 N11 Gd3 173.4(6) . . . . ?
N14 C44 C45 C46 9.3(10) . . . . ?
N14 C44 C45 N15 -174.1(6) . . . . ?
N14 C44 O8 Gd2 149.9(5) . . . . ?
N14 C44 O8 Gd3 14.9(8) . . . . ?
N15 C45 C46 C47 -1.4(11) . . . . ?
N15 C48 N16 C47 -0.9(11) . . . . ?
N16 C48 N15 C45 -1.9(10) . . . . ?
N16 C48 N15 Gd2 166.8(5) . . . . ?
N18 C56 C57 C58 9.7(10) . . . . ?
N18 C56 C57 N19 -171.1(6) . . . . ?
N18 C56 O10 Gd3 148.2(6) . . . . ?
N18 C56 O10 Gd4 2.2(9) . . . . ?
N19 C57 C58 C59 0.1(11) . . . . ?
N19 C60 N20 C59 -2.7(12) . . . . ?
N20 C60 N19 C57 0.8(11) . . . . ?
N20 C60 N19 Gd3 164.0(6) . . . . ?
O1 C1 C2 C3 176.1(8) . . . . ?
O1 C1 C6 C5 -178.4(7) . . . . ?
O1 C1 C6 C7 -4.6(12) . . . . ?
O2 C8 C9 C10 167.3(6) . . . . ?
O2 C8 C9 N3 -11.1(9) . . . . ?
O2 C8 N2 N1 2.8(10) . . . . ?
O3 C13 C14 C15 176.9(7) . . . . ?
O3 C13 C18 C17 -177.9(6) . . . . ?
O3 C13 C18 C19 3.7(10) . . . . ?
O4 C20 C21 C22 -166.8(6) . . . . ?
O4 C20 C21 N7 16.0(9) . . . . ?
O4 C20 N6 N5 -3.3(9) . . . . ?
O5 C25 C26 C27 176.2(7) . . . . ?
O5 C25 C30 C29 -177.1(6) . . . . ?
O5 C25 C30 C31 3.4(10) . . . . ?
O6 C32 C33 C34 -156.9(6) . . . . ?
O6 C32 C33 N11 22.2(8) . . . . ?
O6 C32 N10 N9 -1.8(9) . . . . ?
O7 C37 C38 C39 -179.7(8) . . . . ?
O7 C37 C42 C41 178.6(7) . . . . ?
O7 C37 C42 C43 -0.6(12) . . . . ?
O8 C44 C45 C46 -169.5(6) . . . . ?
O8 C44 C45 N15 7.1(8) . . . . ?
O8 C44 N14 N13 -1.6(9) . . . . ?
O9 C49 C50 C51 179.0(8) . . . . ?
O9 C49 C54 C53 -179.8(7) . . . . ?
O9 C49 C54 C55 -1.8(13) . . . . ?
O10 C56 C57 C58 -171.7(7) . . . . ?
O10 C56 C57 N19 7.5(9) . . . . ?
O10 C56 N18 N17 1.2(10) . . . . ?
O11 C61 O12 Gd4 -144.6(5) . . . . ?
O11 C61 O12 Gd5 -3.5(6) . . . . ?
O12 C61 O11 Gd1 167.2(5) . . . . ?
O12 C61 O11 Gd5 3.5(6) . . . . ?
O13 C61 O11 Gd1 -10.7(12) . . . . ?
O13 C61 O11 Gd5 -174.5(6) . . . . ?
O13 C61 O12 Gd4 33.2(12) . . . . ?
O13 C61 O12 Gd5 174.3(7) . . . . ?
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
_smtbx_masks_void_content
1 0.048 0.029 0.292 107.5 25.1 ?
2 -0.048 -0.029 0.708 107.5 25.2 ?
3 0.048 0.471 0.792 107.5 22.7 ?
4 -0.048 0.529 0.208 107.5 27.6 ?
5 0.250 0.186 0.500 354.2 55.9 ?
6 0.250 0.314 1.000 354.2 55.9 ?
7 0.452 0.029 0.708 107.5 27.6 ?
8 0.452 0.471 0.208 107.5 25.2 ?
9 0.548 -0.029 0.292 107.5 22.7 ?
10 0.548 0.529 0.792 107.5 25.1 ?
11 0.750 0.686 1.000 354.2 55.9 ?
12 0.750 0.814 0.500 354.2 55.9 ?
