#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:11:57 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305390 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/04/7720401.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_7720401
loop_
_publ_author_name
'Liu, Cai-Ming'
'Hao, Xiang'
_publ_section_title
;
 Fixing CO₂ from the air to assemble Dy₈ zero-field
 single-molecule magnets and Gd₈ magnetocaloric molecular
 materials.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5055
_journal_page_last               5063
_journal_paper_doi               10.1039/d6dt00214e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C108 H104 Gd8 N40 O44'
_chemical_formula_sum            'C108 H104 Gd8 N40 O44'
_chemical_formula_weight         3924.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2026-01-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2026-01-12 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.271(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.5485(8)
_cell_length_b                   18.1561(4)
_cell_length_c                   28.8794(8)
_cell_measurement_reflns_used    18669
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      74.1990
_cell_measurement_theta_min      3.6820
_cell_volume                     15030.7(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.75a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.75a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.75a (Rigaku OD, 2023)'
_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      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -36.00   0.50    0.50    --  -40.81  80.00 -53.00   52
  2  ω    -17.00  68.00   0.50    0.50    --   40.81 -80.00-176.00  170
  3  ω    -56.00 -30.00   0.50    0.50    --  -50.00  80.00 -53.00   52
  4  ω    103.00 167.00   0.50    1.00    --  108.87  80.00 -53.00  128
  5  ω     47.00  72.00   0.50    1.00    --  108.87 -80.00-176.00   50
  6  ω     16.00  41.00   0.50    0.50    --  -40.81  19.00  60.00   50
  7  ω     16.00  42.00   0.50    0.50    --  -40.81  19.00  30.00   52
  8  ω    -34.00   5.00   0.50    0.50    --  -40.81  80.00 -53.00   78
  9  ω     16.00  41.00   0.50    0.50    --  -40.81  19.00 -90.00   50
 10  ω     16.00  42.00   0.50    0.50    --  -40.81  19.00-180.00   52
 11  ω     16.00  41.00   0.50    0.50    --  -40.81  19.00  90.00   50
 12  ω     16.00  42.00   0.50    0.50    --  -40.81  19.00-120.00   52
 13  ω    -38.00  16.00   0.50    0.50    --   40.81 -38.00  90.00  108
 14  ω     20.00  46.00   0.50    0.50    --   40.81  63.00  42.58   52
 15  ω     22.00  48.00   0.50    0.50    --   40.81  63.00 -48.92   52
 16  ω     27.00  53.00   0.50    0.50    --   40.81  59.00  94.05   52
 17  ω     22.00  56.00   0.50    0.50    --   40.81  60.00 -63.83   68
 18  ω     20.00  45.00   0.50    0.50    --   40.81  63.00  77.02   50
 19  ω     21.00  47.00   0.50    0.50    --   40.81  63.00-105.13   52
 20  ω     20.00  46.00   0.50    0.50    --   40.81  63.00 102.86   52
 21  ω     -8.00  30.00   0.50    0.50    --  -50.00  30.00 -30.00   76
 22  ω     -6.00  21.00   0.50    0.50    --  -50.00  30.00  90.00   54
 23  ω    -59.00 -30.00   0.50    0.50    --  -50.00 -61.00  60.00   58
 24  ω     -2.00  32.00   0.50    0.50    --  -50.00  30.00   0.00   68
 25  ω    -30.00  18.00   0.50    0.50    --  -50.00  45.00  30.00   96
 26  ω     -9.00  17.00   0.50    0.50    --  -50.00  30.00-120.00   52
 27  ω     35.00 100.00   0.50    1.00    --  108.87-125.00 -30.00  130
 28  ω     37.00  70.00   0.50    1.00    --  108.87 -77.00  90.00   66
 29  ω     94.00 121.00   0.50    1.00    --  108.87  61.00-120.00   54
 30  ω     66.00 100.00   0.50    1.00    --  108.87-125.00-180.00   68
 31  ω     74.00  99.00   0.50    1.00    --  108.87-125.00 -60.00   50
 32  ω     34.00  59.00   0.50    1.00    --  108.87 -77.00 150.00   50
 33  ω    146.00 175.00   0.50    1.00    --  108.87 125.00  30.00   58
 34  ω     43.00  69.00   0.50    1.00    --  108.87-125.00 -60.00   52
 35  ω     89.00 158.00   0.50    1.00    --  108.87  30.00 -30.00  138
 36  ω    140.00 171.00   0.50    1.00    --  108.87  77.00   0.00   62
 37  ω     78.00 133.00   0.50    1.00    --  108.87  15.00 150.00  110
 38  ω    103.00 155.00   0.50    1.00    --  108.87  30.00-120.00  104
 39  ω     98.00 124.00   0.50    1.00    --  108.87  45.00  60.00   52
 40  ω     90.00 127.00   0.50    1.00    --  108.87  30.00 -90.00   74
 41  ω     99.00 131.00   0.50    1.00    --  108.87  77.00   0.00   64
 42  ω    102.00 170.00   0.50    1.00    --  108.87 125.00 -30.00  136
 43  ω     89.00 173.00   0.50    1.00    --  108.87  45.00 -90.00  168
 44  ω     95.00 149.00   0.50    1.00    --  108.87 125.00 120.00  108
 45  ω     38.00  99.00   0.50    1.00    --  108.87-125.00-150.00  122
 46  ω    103.00 135.00   0.50    1.00    --  108.87 125.00   0.00   64
 47  ω     32.00  84.00   0.50    1.00    --  108.87 -95.00  90.00  104
 48  ω    150.00 175.00   0.50    1.00    --  108.87 125.00  60.00   50
 49  ω     90.00 134.00   0.50    1.00    --  108.87 125.00  60.00   88
 50  ω     97.00 153.00   0.50    1.00    --  108.87  30.00  90.00  112
 51  ω     38.00  91.00   0.50    1.00    --  108.87 -95.00-150.00  106
 52  ω     32.00  84.00   0.50    1.00    --  108.87 -95.00  30.00  104
 53  ω     37.00  70.00   0.50    1.00    --  108.87 -77.00 -30.00   66
 54  ω    102.00 133.00   0.50    1.00    --  108.87  15.00  30.00   62
 55  ω     36.00  61.00   0.50    1.00    --  108.87-125.00-180.00   50
 56  ω     41.00  67.00   0.50    1.00    --  108.87 -77.00 120.00   52
 57  ω    128.00 161.00   0.50    1.00    --  108.87  30.00   0.00   66
 58  ω     96.00 122.00   0.50    1.00    --  108.87  30.00   0.00   52
 59  ω     32.00  82.00   0.50    1.00    --  108.87 -95.00  60.00  100
 60  ω     35.00  71.00   0.50    1.00    --  108.87 -77.00-120.00   72
 61  ω    103.00 129.00   0.50    1.00    --  108.87 125.00  30.00   52
 62  ω     39.00  70.00   0.50    1.00    --  108.87 -77.00 -60.00   62
 63  ω     64.00  90.00   0.50    1.00    --  108.87 -95.00 -90.00   52
 64  ω     89.00 162.00   0.50    1.00    --  108.87  30.00  60.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0379219000
_diffrn_orient_matrix_UB_12      -0.0305869000
_diffrn_orient_matrix_UB_13      0.0527680000
_diffrn_orient_matrix_UB_21      -0.0316180000
_diffrn_orient_matrix_UB_22      -0.0659778000
_diffrn_orient_matrix_UB_23      -0.0051029000
_diffrn_orient_matrix_UB_31      0.0212066000
_diffrn_orient_matrix_UB_32      -0.0437343000
_diffrn_orient_matrix_UB_33      -0.0292902000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            82338
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        63.996
_diffrn_reflns_theta_max         63.996
_diffrn_reflns_theta_min         3.723
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    23.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.75a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       plate
_exptl_crystal_F_000             7584
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         12462
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0865P)²+22.4158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8652
_reflns_number_total             12462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00214e1.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7720400--7720402.cif.'
_cod_original_cell_volume        15030.7(7)
_cod_database_code               7720401
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOFGd
_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 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H40B-H42
 2.2 with sigma of 0.02
 Gd3-H3WA \\sim Gd3-H3WB
 with sigma of 0.02
 Gd4-H4WA \\sim Gd4-H4WB
 with sigma of 0.02
 Gd2-H2WA \\sim Gd2-H2WB
 with sigma of 0.02
3.a Riding coordinates:
 C40(H40A,H40B,H40C), O1W(H1WA,H1WB), O3W(H3WA,H3WB)
3.b Free rotating group:
 O2W(H2WA,H2WB), O4W(H4WA,H4WB)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18), C21(H21), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C34(H34),
  C37(H37), C38(H38), C42(H42), C43(H43), C44(H44), C47(H47), C50(H50), C51(H51)
3.d X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N10(H10A,H10B), N15(H15A,H15B), N20(H20A,H20B)
3.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C27(H27A,H27B,H27C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.237
_oxdiff_exptl_absorpt_empirical_full_min 0.465
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.4541(4) 1.0879(5) 0.1525(4) 0.089(3) Uani 1 1 d . . . . .
H1A H 0.459893 1.062763 0.126153 0.134 Uiso 1 1 calc R U . . .
H1B H 0.480533 1.120168 0.173893 0.134 Uiso 1 1 calc R U . . .
H1C H 0.425599 1.117475 0.134843 0.134 Uiso 1 1 calc R U . . .
C2 C 0.4342(3) 1.0558(5) 0.2211(4) 0.075(3) Uani 1 1 d . . . . .
C3 C 0.4308(4) 1.1268(6) 0.2335(5) 0.090(3) Uani 1 1 d . . . . .
H3 H 0.437956 1.165856 0.216550 0.108 Uiso 1 1 calc R U . . .
C4 C 0.4167(5) 1.1424(6) 0.2715(6) 0.101(4) Uani 1 1 d . . . . .
H4 H 0.414087 1.192108 0.279993 0.121 Uiso 1 1 calc R U . . .
C5 C 0.4066(4) 1.0861(7) 0.2965(5) 0.097(4) Uani 1 1 d . . . . .
H5 H 0.398733 1.096970 0.323579 0.117 Uiso 1 1 calc R U . . .
C6 C 0.4079(3) 1.0102(6) 0.2815(4) 0.076(3) Uani 1 1 d . . . . .
C7 C 0.4229(3) 0.9940(5) 0.2442(4) 0.063(2) Uani 1 1 d . . . . .
C8 C 0.3962(3) 0.9548(6) 0.3084(4) 0.075(3) Uani 1 1 d . . . . .
H8 H 0.393972 0.970409 0.338543 0.089 Uiso 1 1 calc R U . . .
C9 C 0.3748(3) 0.7749(6) 0.3208(4) 0.066(2) Uani 1 1 d . . . . .
C10 C 0.3653(3) 0.7220(7) 0.3544(4) 0.073(3) Uani 1 1 d . . . . .
C11 C 0.3500(3) 0.6045(6) 0.3667(4) 0.081(3) Uani 1 1 d . . . . .
H11 H 0.349487 0.553857 0.358210 0.097 Uiso 1 1 calc R U . . .
C12 C 0.3366(4) 0.6248(8) 0.4044(5) 0.096(4) Uani 1 1 d . . . . .
H12 H 0.325107 0.588870 0.419350 0.115 Uiso 1 1 calc R U . . .
C13 C 0.3566(4) 0.7444(7) 0.3961(5) 0.094(4) Uani 1 1 d . . . . .
C14 C 0.4925(6) 0.8049(7) 0.5458(7) 0.136(6) Uani 1 1 d . . . . .
H14A H 0.471834 0.847834 0.534728 0.204 Uiso 1 1 calc R U . . .
H14B H 0.510620 0.804060 0.584263 0.204 Uiso 1 1 calc R U . . .
H14C H 0.473855 0.759821 0.533566 0.204 Uiso 1 1 calc R U . . .
C15 C 0.5427(4) 0.8796(7) 0.5282(4) 0.080(3) Uani 1 1 d . . . . .
C16 C 0.5384(4) 0.9335(7) 0.5568(5) 0.086(3) Uani 1 1 d . . . . .
H16 H 0.523044 0.923815 0.577088 0.103 Uiso 1 1 calc R U . . .
C17 C 0.5549(5) 1.0003(9) 0.5576(4) 0.111(5) Uani 1 1 d . . . . .
H17 H 0.548923 1.039198 0.575552 0.133 Uiso 1 1 calc R U . . .
C18 C 0.5809(4) 1.0131(7) 0.5322(5) 0.100(4) Uani 1 1 d . . . . .
H18 H 0.595144 1.059821 0.535538 0.121 Uiso 1 1 calc R U . . .
C19 C 0.5867(4) 0.9580(6) 0.5014(4) 0.074(3) Uani 1 1 d . . . . .
C20 C 0.5670(3) 0.8877(6) 0.4984(4) 0.069(2) Uani 1 1 d . . . . .
C21 C 0.6124(3) 0.9787(5) 0.4732(4) 0.071(3) Uani 1 1 d . . . . .
H21 H 0.625623 1.026737 0.479961 0.085 Uiso 1 1 calc R U . . .
C22 C 0.6506(3) 0.9362(5) 0.3858(4) 0.067(2) Uani 1 1 d . . . . .
C23 C 0.6769(3) 0.9668(5) 0.3612(4) 0.067(2) Uani 1 1 d . . . . .
C24 C 0.7029(3) 0.9486(6) 0.3001(4) 0.081(3) Uani 1 1 d . . . . .
H24 H 0.702593 0.920996 0.271928 0.097 Uiso 1 1 calc R U . . .
C25 C 0.7288(4) 1.0089(7) 0.3167(6) 0.101(4) Uani 1 1 d . . . . .
H25 H 0.747425 1.021528 0.300703 0.122 Uiso 1 1 calc R U . . .
C26 C 0.7041(4) 1.0308(7) 0.3772(5) 0.093(3) Uani 1 1 d . . . . .
C27 C 0.4362(5) 0.3450(6) 0.2595(6) 0.118(5) Uani 1 1 d . . . . .
H27A H 0.410303 0.366159 0.227929 0.176 Uiso 1 1 calc R U . . .
H27B H 0.424622 0.327834 0.283408 0.176 Uiso 1 1 calc R U . . .
H27C H 0.449489 0.303387 0.249509 0.176 Uiso 1 1 calc R U . . .
C28 C 0.5097(4) 0.3788(5) 0.3269(5) 0.081(3) Uani 1 1 d . . . . .
C29 C 0.5225(5) 0.3065(6) 0.3436(5) 0.087(3) Uani 1 1 d . . . . .
H29 H 0.502211 0.267242 0.324559 0.105 Uiso 1 1 calc R U . . .
C30 C 0.5645(5) 0.2911(6) 0.3876(6) 0.105(4) Uani 1 1 d . . . . .
H30 H 0.573026 0.241164 0.397111 0.126 Uiso 1 1 calc R U . . .
C31 C 0.5945(5) 0.3463(6) 0.4182(5) 0.100(4) Uani 1 1 d . . . . .
H31 H 0.622873 0.334684 0.448681 0.120 Uiso 1 1 calc R U . . .
C32 C 0.5815(4) 0.4213(5) 0.4027(4) 0.073(3) Uani 1 1 d . . . . .
C33 C 0.5397(4) 0.4390(5) 0.3570(4) 0.071(3) Uani 1 1 d . . . . .
C34 C 0.6144(4) 0.4781(6) 0.4365(4) 0.083(3) Uani 1 1 d . . . . .
H34 H 0.644514 0.462307 0.462203 0.100 Uiso 1 1 calc R U . . .
C35 C 0.6370(3) 0.6582(6) 0.4636(4) 0.068(2) Uani 1 1 d . . . . .
C36 C 0.6750(3) 0.7093(6) 0.4950(4) 0.069(2) Uani 1 1 d . . . . .
C37 C 0.7034(3) 0.8276(6) 0.5056(4) 0.080(3) Uani 1 1 d . . . . .
H37 H 0.700996 0.876754 0.493216 0.096 Uiso 1 1 calc R U . . .
C38 C 0.7431(4) 0.8063(7) 0.5508(4) 0.090(3) Uani 1 1 d . . . . .
H38 H 0.766255 0.842139 0.569777 0.107 Uiso 1 1 calc R U . . .
C39 C 0.7175(3) 0.6856(6) 0.5408(4) 0.075(3) Uani 1 1 d . . . . .
C40 C 0.8169(5) 0.6588(10) 0.3893(7) 0.210(10) Uani 1 1 d . . . . .
H40A H 0.818136 0.710056 0.400411 0.316 Uiso 1 1 d R U . . .
H40B H 0.836536 0.652976 0.372161 0.316 Uiso 1 1 d DR U . . .
H40C H 0.828416 0.626386 0.420041 0.316 Uiso 1 1 d R U . . .
C41 C 0.7635(4) 0.5703(8) 0.3344(4) 0.091(3) Uani 1 1 d . . . . .
C42 C 0.7993(4) 0.5205(9) 0.3515(5) 0.122(5) Uani 1 1 d . . . . .
H42 H 0.830134 0.533161 0.377005 0.146 Uiso 1 1 calc DR U . . .
C43 C 0.7882(5) 0.4507(10) 0.3297(6) 0.134(6) Uani 1 1 d . . . . .
H43 H 0.812249 0.414768 0.342206 0.161 Uiso 1 1 calc R U . . .
C44 C 0.7463(5) 0.4307(8) 0.2927(5) 0.117(5) Uani 1 1 d . . . . .
H44 H 0.740935 0.382164 0.278873 0.140 Uiso 1 1 calc R U . . .
C45 C 0.7095(4) 0.4835(8) 0.2740(5) 0.094(4) Uani 1 1 d . . . . .
C46 C 0.7179(4) 0.5556(7) 0.2954(4) 0.087(3) Uani 1 1 d . . . . .
C47 C 0.6654(4) 0.4594(6) 0.2309(5) 0.093(4) Uani 1 1 d . . . . .
H47 H 0.664163 0.409250 0.220950 0.112 Uiso 1 1 calc R U . . .
C48 C 0.5562(3) 0.4981(5) 0.1332(4) 0.072(3) Uani 1 1 d . . . . .
C49 C 0.5196(4) 0.4670(5) 0.0849(4) 0.071(2) Uani 1 1 d . . . . .
C50 C 0.4503(4) 0.4914(6) 0.0119(4) 0.075(3) Uani 1 1 d . . . . .
H50 H 0.424147 0.522297 -0.007645 0.090 Uiso 1 1 calc R U . . .
C51 C 0.4544(4) 0.4279(6) -0.0086(4) 0.076(3) Uani 1 1 d . . . . .
H51 H 0.430555 0.415316 -0.042798 0.091 Uiso 1 1 calc R U . . .
C52 C 0.5217(4) 0.3991(5) 0.0619(4) 0.068(2) Uani 1 1 d . . . . .
C53 C 0.4801(3) 0.7437(5) 0.3197(4) 0.056(2) Uani 1 1 d . . . . .
C54 C 0.5832(3) 0.6900(5) 0.3160(3) 0.060(2) Uani 1 1 d . . . . .
Gd1 Gd 0.38694(2) 0.82099(3) 0.21808(2) 0.05470(15) Uani 1 1 d . . . . .
Gd2 Gd 0.58543(2) 0.81588(3) 0.40320(2) 0.05424(15) Uani 1 1 d D . . . .
Gd3 Gd 0.52877(2) 0.61520(3) 0.38129(2) 0.05789(16) Uani 1 1 d D . . . .
Gd4 Gd 0.60754(2) 0.61952(3) 0.22506(2) 0.06382(17) Uani 1 1 d D . . . .
N1 N 0.3883(3) 0.8867(4) 0.2964(3) 0.0651(19) Uani 1 1 d . . . . .
N2 N 0.3807(3) 0.8447(5) 0.3329(3) 0.074(2) Uani 1 1 d . . . . .
N3 N 0.3633(3) 0.6534(5) 0.3423(3) 0.075(2) Uani 1 1 d . . . . .
N4 N 0.3401(4) 0.6950(6) 0.4192(4) 0.101(3) Uani 1 1 d . . . . .
N5 N 0.3631(5) 0.8119(6) 0.4155(5) 0.127(4) Uani 1 1 d . . . . .
H5A H 0.356876 0.822102 0.441366 0.153 Uiso 1 1 calc R U . . .
H5B H 0.373633 0.846617 0.402652 0.153 Uiso 1 1 calc R U . . .
N6 N 0.6192(3) 0.9393(4) 0.4406(3) 0.0662(19) Uani 1 1 d . . . . .
N7 N 0.6452(3) 0.9752(4) 0.4205(3) 0.067(2) Uani 1 1 d . . . . .
N8 N 0.6773(2) 0.9261(4) 0.3224(3) 0.066(2) Uani 1 1 d . . . . .
N9 N 0.7304(4) 1.0530(6) 0.3542(4) 0.106(3) Uani 1 1 d . . . . .
N10 N 0.7039(4) 1.0752(5) 0.4136(4) 0.125(4) Uani 1 1 d . . . . .
H10A H 0.720179 1.116339 0.421748 0.151 Uiso 1 1 calc R U . . .
H10B H 0.687587 1.063563 0.429608 0.151 Uiso 1 1 calc R U . . .
N11 N 0.6053(3) 0.5482(4) 0.4337(3) 0.070(2) Uani 1 1 d . . . . .
N12 N 0.6453(3) 0.5878(4) 0.4704(3) 0.073(2) Uani 1 1 d . . . . .
N13 N 0.6689(2) 0.7807(4) 0.4793(3) 0.068(2) Uani 1 1 d . . . . .
N14 N 0.7498(3) 0.7369(5) 0.5686(3) 0.088(3) Uani 1 1 d . . . . .
N15 N 0.7239(3) 0.6191(5) 0.5585(4) 0.104(3) Uani 1 1 d . . . . .
H15A H 0.748948 0.607956 0.588040 0.125 Uiso 1 1 calc R U . . .
H15B H 0.703233 0.584766 0.540968 0.125 Uiso 1 1 calc R U . . .
N16 N 0.6276(3) 0.4965(5) 0.2043(4) 0.080(2) Uani 1 1 d . . . . .
N17 N 0.5935(3) 0.4579(4) 0.1611(4) 0.078(2) Uani 1 1 d . . . . .
N18 N 0.4828(3) 0.5120(4) 0.0597(3) 0.066(2) Uani 1 1 d . . . . .
N19 N 0.4893(3) 0.3813(4) 0.0154(4) 0.076(2) Uani 1 1 d . . . . .
N20 N 0.5565(3) 0.3528(5) 0.0872(4) 0.091(3) Uani 1 1 d . . . . .
H20A H 0.557449 0.310897 0.072490 0.109 Uiso 1 1 calc R U . . .
H20B H 0.578855 0.363907 0.118894 0.109 Uiso 1 1 calc R U . . .
O1 O 0.37585(18) 0.7459(3) 0.2801(2) 0.0597(14) Uani 1 1 d . . . . .
O1W O 0.30807(19) 0.7667(3) 0.1755(2) 0.0719(17) Uani 1 1 d . . . . .
H1WA H 0.295705 0.772220 0.141588 0.108 Uiso 1 1 d R U . . .
H1WB H 0.310275 0.719180 0.180219 0.108 Uiso 1 1 d R U . . .
O2 O 0.42640(18) 0.9287(3) 0.2307(2) 0.0555(13) Uani 1 1 d . . . . .
O2W O 0.52986(19) 0.8978(3) 0.3402(2) 0.0580(14) Uani 1 1 d G . . . .
H2WA H 0.505985 0.875093 0.315518 0.087 Uiso 1 1 d DG U . . .
H2WB H 0.541356 0.923324 0.323541 0.087 Uiso 1 1 d DG U . . .
O3 O 0.4486(2) 1.0338(3) 0.1861(3) 0.0708(16) Uani 1 1 d . . . . .
O3W O 0.5258(3) 0.6747(3) 0.4543(3) 0.086(2) Uani 1 1 d . . . . .
H3WA H 0.501810 0.665561 0.458993 0.129 Uiso 1 1 d DR U . . .
H3WB H 0.528520 0.722391 0.456223 0.129 Uiso 1 1 d DR U . . .
O4 O 0.5235(3) 0.8091(4) 0.5239(3) 0.088(2) Uani 1 1 d . . . . .
O4W O 0.5707(2) 0.5357(3) 0.2593(3) 0.0699(17) Uani 1 1 d G . . . .
H4WA H 0.560718 0.552986 0.280228 0.105 Uiso 1 1 d DG U . . .
H4WB H 0.547824 0.508603 0.236919 0.105 Uiso 1 1 d DG U . . .
O5 O 0.5702(2) 0.8323(3) 0.4704(2) 0.0660(15) Uani 1 1 d . . . . .
O6 O 0.63453(19) 0.8685(3) 0.3714(2) 0.0603(14) Uani 1 1 d . . . . .
O7 O 0.4712(3) 0.3996(4) 0.2852(3) 0.086(2) Uani 1 1 d . . . . .
O8 O 0.5258(2) 0.5062(3) 0.3418(3) 0.0715(17) Uani 1 1 d . . . . .
O9 O 0.5982(2) 0.6900(3) 0.4288(2) 0.0634(15) Uani 1 1 d . . . . .
O10 O 0.7697(3) 0.6397(6) 0.3534(3) 0.116(3) Uani 1 1 d . . . . .
O11 O 0.6848(2) 0.6048(4) 0.2804(3) 0.087(2) Uani 1 1 d . . . . .
O12 O 0.5509(2) 0.5658(3) 0.1455(2) 0.0667(16) Uani 1 1 d . . . . .
O13 O 0.46253(18) 0.7964(3) 0.2882(2) 0.0550(13) Uani 1 1 d . . . . .
O14 O 0.51472(18) 0.7509(3) 0.3665(2) 0.0565(14) Uani 1 1 d . . . . .
O15 O 0.46563(19) 0.6764(3) 0.3084(2) 0.0608(15) Uani 1 1 d . . . . .
O16 O 0.57854(19) 0.7577(3) 0.3279(2) 0.0571(14) Uani 1 1 d . . . . .
O17 O 0.5619(2) 0.6364(3) 0.3236(2) 0.0602(14) Uani 1 1 d . . . . .
O18 O 0.60983(19) 0.6812(3) 0.2961(2) 0.0609(15) Uani 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 0.0181 0.0091 '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 -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
C3 C2 C7 123.3(11) . . ?
C3 C2 O3 125.1(10) . . ?
O3 C2 C7 111.6(8) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(11) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(10) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(11) . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.9(10) . . ?
C7 C6 C8 123.2(9) . . ?
C8 C6 C5 116.8(10) . . ?
C6 C7 C2 116.6(9) . . ?
O2 C7 C2 120.5(9) . . ?
O2 C7 C6 122.9(9) . . ?
C6 C8 H8 116.4 . . ?
N1 C8 C6 127.2(10) . . ?
N1 C8 H8 116.4 . . ?
N2 C9 C10 119.9(9) . . ?
O1 C9 C10 115.3(9) . . ?
O1 C9 N2 124.8(9) . . ?
C13 C10 C9 123.4(11) . . ?
N3 C10 C9 116.2(9) . . ?
N3 C10 C13 120.3(10) . . ?
C12 C11 H11 118.7 . . ?
N3 C11 H11 118.7 . . ?
N3 C11 C12 122.6(11) . . ?
C11 C12 H12 120.4 . . ?
N4 C12 C11 119.2(11) . . ?
N4 C12 H12 120.4 . . ?
N4 C13 C10 120.4(10) . . ?
N5 C13 C10 124.7(11) . . ?
N5 C13 N4 114.9(11) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
C16 C15 C20 123.4(11) . . ?
C16 C15 O4 123.5(10) . . ?
O4 C15 C20 113.1(9) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(12) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(12) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(13) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C21 116.8(11) . . ?
C20 C19 C18 119.2(11) . . ?
C20 C19 C21 124.0(9) . . ?
C19 C20 C15 114.9(10) . . ?
O5 C20 C15 121.0(9) . . ?
O5 C20 C19 124.1(9) . . ?
C19 C21 H21 116.4 . . ?
N6 C21 C19 127.3(9) . . ?
N6 C21 H21 116.4 . . ?
N7 C22 C23 119.4(9) . . ?
N7 C22 O6 124.5(9) . . ?
O6 C22 C23 116.1(9) . . ?
C26 C23 C22 125.6(10) . . ?
N8 C23 C22 115.8(8) . . ?
N8 C23 C26 118.3(10) . . ?
C25 C24 H24 119.7 . . ?
C25 C24 N8 120.7(12) . . ?
N8 C24 H24 119.7 . . ?
C24 C25 H25 117.7 . . ?
C24 C25 N9 124.7(12) . . ?
N9 C25 H25 117.7 . . ?
N9 C26 C23 121.8(12) . . ?
N10 C26 C23 121.8(11) . . ?
N10 C26 N9 116.4(11) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
C29 C28 C33 119.8(12) . . ?
O7 C28 C29 125.9(10) . . ?
O7 C28 C33 114.2(9) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(11) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.1(11) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118.2(12) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 C34 116.2(10) . . ?
C33 C32 C31 121.4(10) . . ?
C33 C32 C34 122.4(9) . . ?
C32 C33 C28 117.7(9) . . ?
O8 C33 C28 118.4(10) . . ?
O8 C33 C32 123.8(9) . . ?
C32 C34 H34 117.7 . . ?
N11 C34 C32 124.7(10) . . ?
N11 C34 H34 117.7 . . ?
N12 C35 C36 118.3(9) . . ?
N12 C35 O9 126.9(9) . . ?
O9 C35 C36 114.6(8) . . ?
C39 C36 C35 122.4(9) . . ?
N13 C36 C35 116.8(8) . . ?
N13 C36 C39 120.8(9) . . ?
C38 C37 H37 119.4 . . ?
N13 C37 H37 119.4 . . ?
N13 C37 C38 121.2(10) . . ?
C37 C38 H38 118.8 . . ?
N14 C38 C37 122.3(10) . . ?
N14 C38 H38 118.8 . . ?
N14 C39 C36 118.4(10) . . ?
N15 C39 C36 122.8(10) . . ?
N15 C39 N14 118.6(9) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O10 C40 H40A 109.3 . . ?
O10 C40 H40B 110.0 . . ?
O10 C40 H40C 109.2 . . ?
C42 C41 C46 124.2(14) . . ?
O10 C41 C42 122.2(11) . . ?
O10 C41 C46 113.6(10) . . ?
C41 C42 H42 121.7 . . ?
C41 C42 C43 116.5(13) . . ?
C43 C42 H42 121.7 . . ?
C42 C43 H43 117.8 . . ?
C44 C43 C42 124.4(13) . . ?
C44 C43 H43 117.8 . . ?
C43 C44 H44 120.6 . . ?
C43 C44 C45 118.8(14) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 C46 120.0(12) . . ?
C44 C45 C47 115.8(12) . . ?
C46 C45 C47 124.0(10) . . ?
C41 C46 C45 116.0(10) . . ?
O11 C46 C41 122.2(12) . . ?
O11 C46 C45 121.9(10) . . ?
C45 C47 H47 115.5 . . ?
N16 C47 C45 129.1(11) . . ?
N16 C47 H47 115.5 . . ?
N17 C48 C49 118.2(9) . . ?
O12 C48 C49 118.0(8) . . ?
O12 C48 N17 123.8(10) . . ?
C52 C49 C48 126.0(9) . . ?
N18 C49 C48 113.5(8) . . ?
N18 C49 C52 120.2(9) . . ?
C51 C50 H50 119.8 . . ?
C51 C50 N18 120.4(10) . . ?
N18 C50 H50 119.8 . . ?
C50 C51 H51 117.8 . . ?
N19 C51 C50 124.3(10) . . ?
N19 C51 H51 117.8 . . ?
N19 C52 C49 120.4(9) . . ?
N19 C52 N20 118.6(9) . . ?
N20 C52 C49 120.9(10) . . ?
O13 C53 Gd3 169.8(6) . . ?
O13 C53 O14 123.5(8) . . ?
O13 C53 O15 123.5(8) . . ?
O14 C53 Gd3 59.2(4) . . ?
O14 C53 O15 113.0(8) . . ?
O15 C53 Gd3 54.8(4) . . ?
O16 C54 Gd1 54.4(4) . 2_655 ?
O17 C54 Gd1 168.4(6) . 2_655 ?
O17 C54 O16 122.3(8) . . ?
O18 C54 Gd1 62.3(5) . 2_655 ?
O18 C54 O16 115.5(8) . . ?
O18 C54 O17 122.2(9) . . ?
C54 Gd1 Gd2 55.72(18) 2_655 2_655 ?
C54 Gd1 Gd4 55.35(18) 2_655 2_655 ?
Gd4 Gd1 Gd2 110.755(16) 2_655 2_655 ?
N1 Gd1 C54 144.8(2) . 2_655 ?
N1 Gd1 Gd2 150.78(18) . 2_655 ?
N1 Gd1 Gd4 94.93(18) . 2_655 ?
N1 Gd1 N8 74.5(2) . 2_655 ?
N1 Gd1 O18 128.2(2) . 2_655 ?
N8 Gd1 C54 139.2(2) 2_655 2_655 ?
N8 Gd1 Gd2 95.00(19) 2_655 2_655 ?
N8 Gd1 Gd4 135.57(17) 2_655 2_655 ?
O1 Gd1 C54 88.9(2) . 2_655 ?
O1 Gd1 Gd2 144.16(14) . 2_655 ?
O1 Gd1 Gd4 33.55(14) . 2_655 ?
O1 Gd1 N1 63.2(2) . . ?
O1 Gd1 N8 111.7(2) . 2_655 ?
O1 Gd1 O1W 69.98(19) . . ?
O1 Gd1 O6 154.14(18) . 2_655 ?
O1 Gd1 O18 66.0(2) . 2_655 ?
O1W Gd1 C54 86.6(2) . 2_655 ?
O1W Gd1 Gd2 99.57(15) . 2_655 ?
O1W Gd1 Gd4 70.81(15) . 2_655 ?
O1W Gd1 N1 101.9(2) . . ?
O1W Gd1 N8 69.6(2) . 2_655 ?
O1W Gd1 O6 84.64(19) . 2_655 ?
O1W Gd1 O18 68.84(19) . 2_655 ?
O2 Gd1 C54 120.2(2) . 2_655 ?
O2 Gd1 Gd2 79.44(14) . 2_655 ?
O2 Gd1 Gd4 144.42(14) . 2_655 ?
O2 Gd1 N1 71.5(2) . . ?
O2 Gd1 N8 73.7(2) . 2_655 ?
O2 Gd1 O1 129.76(19) . . ?
O2 Gd1 O1W 143.1(2) . . ?
O2 Gd1 O6 74.24(19) . 2_655 ?
O2 Gd1 O13 75.27(19) . . ?
O2 Gd1 O16 97.11(19) . 2_655 ?
O2 Gd1 O18 144.04(18) . 2_655 ?
O6 Gd1 C54 84.6(2) 2_655 2_655 ?
O6 Gd1 Gd2 33.88(13) 2_655 2_655 ?
O6 Gd1 Gd4 133.01(13) 2_655 2_655 ?
O6 Gd1 N1 129.8(2) 2_655 . ?
O6 Gd1 N8 61.3(2) 2_655 2_655 ?
O6 Gd1 O18 100.87(19) 2_655 2_655 ?
O13 Gd1 C54 76.0(2) . 2_655 ?
O13 Gd1 Gd2 99.80(14) . 2_655 ?
O13 Gd1 Gd4 69.47(13) . 2_655 ?
O13 Gd1 N1 75.8(2) . . ?
O13 Gd1 N8 142.4(2) . 2_655 ?
O13 Gd1 O1 73.70(18) . . ?
O13 Gd1 O1W 139.8(2) . . ?
O13 Gd1 O6 128.20(18) . 2_655 ?
O13 Gd1 O16 79.30(19) . 2_655 ?
O13 Gd1 O18 81.18(18) . 2_655 ?
O16 Gd1 C54 26.2(2) 2_655 2_655 ?
O16 Gd1 Gd2 31.55(13) 2_655 2_655 ?
O16 Gd1 Gd4 81.19(14) 2_655 2_655 ?
O16 Gd1 N1 154.5(2) 2_655 . ?
O16 Gd1 N8 125.2(2) 2_655 2_655 ?
O16 Gd1 O1 114.5(2) 2_655 . ?
O16 Gd1 O1W 100.5(2) 2_655 . ?
O16 Gd1 O6 64.28(18) 2_655 2_655 ?
O16 Gd1 O18 51.45(19) 2_655 2_655 ?
O18 Gd1 C54 25.6(2) 2_655 2_655 ?
O18 Gd1 Gd2 78.24(14) 2_655 2_655 ?
O18 Gd1 Gd4 33.27(14) 2_655 2_655 ?
O18 Gd1 N8 136.0(2) 2_655 2_655 ?
Gd3 Gd2 Gd1 99.236(15) . 2_655 ?
N6 Gd2 Gd1 97.01(19) . 2_655 ?
N6 Gd2 Gd3 163.62(18) . . ?
N6 Gd2 N13 77.8(2) . . ?
N13 Gd2 Gd1 99.45(17) . 2_655 ?
N13 Gd2 Gd3 97.31(17) . . ?
O2W Gd2 Gd1 73.83(15) . 2_655 ?
O2W Gd2 Gd3 108.76(13) . . ?
O2W Gd2 N6 77.9(2) . . ?
O2W Gd2 N13 153.7(2) . . ?
O2W Gd2 O6 82.02(19) . . ?
O5 Gd2 Gd1 171.03(15) . 2_655 ?
O5 Gd2 Gd3 89.05(15) . . ?
O5 Gd2 N6 74.9(2) . . ?
O5 Gd2 N13 82.8(2) . . ?
O5 Gd2 O2W 100.3(2) . . ?
O5 Gd2 O6 138.0(2) . . ?
O5 Gd2 O9 86.3(2) . . ?
O5 Gd2 O14 83.5(2) . . ?
O5 Gd2 O16 155.0(2) . . ?
O6 Gd2 Gd1 35.58(14) . 2_655 ?
O6 Gd2 Gd3 130.29(14) . . ?
O6 Gd2 N6 64.6(2) . . ?
O6 Gd2 N13 78.7(2) . . ?
O9 Gd2 Gd1 102.46(15) . 2_655 ?
O9 Gd2 Gd3 34.18(13) . . ?
O9 Gd2 N6 138.5(2) . . ?
O9 Gd2 N13 63.2(2) . . ?
O9 Gd2 O2W 142.71(18) . . ?
O9 Gd2 O6 117.0(2) . . ?
O14 Gd2 Gd1 101.23(14) . 2_655 ?
O14 Gd2 Gd3 35.84(13) . . ?
O14 Gd2 N6 141.4(2) . . ?
O14 Gd2 N13 131.1(2) . . ?
O14 Gd2 O2W 75.00(18) . . ?
O14 Gd2 O6 136.03(19) . . ?
O14 Gd2 O9 69.33(19) . . ?
O16 Gd2 Gd1 32.61(14) . 2_655 ?
O16 Gd2 Gd3 66.79(14) . . ?
O16 Gd2 N6 129.5(2) . . ?
O16 Gd2 N13 105.9(2) . . ?
O16 Gd2 O2W 82.4(2) . . ?
O16 Gd2 O6 66.96(19) . . ?
O16 Gd2 O9 77.3(2) . . ?
O16 Gd2 O14 73.14(19) . . ?
C53 Gd3 Gd2 56.09(16) . . ?
C53 Gd3 Gd4 55.47(16) . 2_655 ?
Gd2 Gd3 Gd4 111.228(15) . 2_655 ?
N11 Gd3 C53 148.1(2) . . ?
N11 Gd3 Gd2 95.40(17) . . ?
N11 Gd3 Gd4 151.91(17) . 2_655 ?
N11 Gd3 N18 71.2(2) . 2_655 ?
N18 Gd3 C53 138.7(2) 2_655 . ?
N18 Gd3 Gd2 136.95(17) 2_655 . ?
N18 Gd3 Gd4 93.62(17) 2_655 2_655 ?
O3W Gd3 C53 86.6(2) . . ?
O3W Gd3 Gd2 70.12(15) . . ?
O3W Gd3 Gd4 99.92(18) . 2_655 ?
O3W Gd3 N11 97.4(3) . . ?
O3W Gd3 N18 71.4(2) . 2_655 ?
O3W Gd3 O9 70.6(2) . . ?
O3W Gd3 O12 88.0(2) . 2_655 ?
O3W Gd3 O14 68.2(2) . . ?
O8 Gd3 C53 120.8(2) . . ?
O8 Gd3 Gd2 141.59(16) . . ?
O8 Gd3 Gd4 82.16(17) . 2_655 ?
O8 Gd3 N11 71.1(2) . . ?
O8 Gd3 N18 73.9(2) . 2_655 ?
O8 Gd3 O3W 145.3(2) . . ?
O8 Gd3 O9 125.5(2) . . ?
O8 Gd3 O12 74.9(2) . 2_655 ?
O8 Gd3 O14 144.4(2) . . ?
O8 Gd3 O15 98.5(2) . . ?
O8 Gd3 O17 73.6(2) . . ?
O9 Gd3 C53 89.4(2) . . ?
O9 Gd3 Gd2 33.34(13) . . ?
O9 Gd3 Gd4 144.53(13) . 2_655 ?
O9 Gd3 N11 62.7(2) . . ?
O9 Gd3 N18 113.9(2) . 2_655 ?
O9 Gd3 O12 158.2(2) . 2_655 ?
O9 Gd3 O14 65.95(17) . . ?
O12 Gd3 C53 85.0(2) 2_655 . ?
O12 Gd3 Gd2 135.29(14) 2_655 . ?
O12 Gd3 Gd4 33.17(14) 2_655 2_655 ?
O12 Gd3 N11 126.6(2) 2_655 . ?
O12 Gd3 N18 60.5(2) 2_655 2_655 ?
O12 Gd3 O14 102.81(18) 2_655 . ?
O14 Gd3 C53 26.3(2) . . ?
O14 Gd3 Gd2 33.25(12) . . ?
O14 Gd3 Gd4 78.72(12) . 2_655 ?
O14 Gd3 N11 128.6(2) . . ?
O14 Gd3 N18 136.7(2) . 2_655 ?
O15 Gd3 C53 26.1(2) . . ?
O15 Gd3 Gd2 81.76(13) . . ?
O15 Gd3 Gd4 31.56(13) . 2_655 ?
O15 Gd3 N11 159.4(2) . . ?
O15 Gd3 N18 124.1(2) . 2_655 ?
O15 Gd3 O3W 100.8(2) . . ?
O15 Gd3 O9 114.64(18) . . ?
O15 Gd3 O12 64.12(19) . 2_655 ?
O15 Gd3 O14 52.09(17) . . ?
O17 Gd3 C53 75.0(2) . . ?
O17 Gd3 Gd2 68.84(13) . . ?
O17 Gd3 Gd4 99.32(14) . 2_655 ?
O17 Gd3 N11 81.6(2) . . ?
O17 Gd3 N18 142.9(2) . 2_655 ?
O17 Gd3 O3W 138.6(2) . . ?
O17 Gd3 O9 72.5(2) . . ?
O17 Gd3 O12 125.7(2) . 2_655 ?
O17 Gd3 O14 80.19(18) . . ?
O17 Gd3 O15 78.3(2) . . ?
Gd1 Gd4 Gd3 98.672(14) 2_655 2_655 ?
N3 Gd4 Gd1 97.4(2) 2_655 2_655 ?
N3 Gd4 Gd3 95.40(17) 2_655 2_655 ?
N16 Gd4 Gd1 164.3(2) . 2_655 ?
N16 Gd4 Gd3 96.9(2) . 2_655 ?
N16 Gd4 N3 78.5(3) . 2_655 ?
O1 Gd4 Gd1 34.06(14) 2_655 2_655 ?
O1 Gd4 Gd3 99.91(12) 2_655 2_655 ?
O1 Gd4 N3 63.4(2) 2_655 2_655 ?
O1 Gd4 N16 139.5(2) 2_655 . ?
O1 Gd4 O4W 143.50(19) 2_655 . ?
O4W Gd4 Gd1 110.13(14) . 2_655 ?
O4W Gd4 Gd3 73.67(16) . 2_655 ?
O4W Gd4 N3 151.4(2) . 2_655 ?
O4W Gd4 N16 76.7(2) . . ?
O11 Gd4 Gd1 89.97(18) . 2_655 ?
O11 Gd4 Gd3 171.35(18) . 2_655 ?
O11 Gd4 N3 83.1(3) . 2_655 ?
O11 Gd4 N16 74.5(3) . . ?
O11 Gd4 O1 87.1(2) . 2_655 ?
O11 Gd4 O4W 103.7(3) . . ?
O11 Gd4 O12 136.7(2) . . ?
O11 Gd4 O15 156.0(2) . 2_655 ?
O11 Gd4 O18 82.7(2) . . ?
O12 Gd4 Gd1 129.85(14) . 2_655 ?
O12 Gd4 Gd3 35.16(13) . 2_655 ?
O12 Gd4 N3 76.4(2) . 2_655 ?
O12 Gd4 N16 64.4(2) . . ?
O12 Gd4 O1 115.6(2) . 2_655 ?
O12 Gd4 O4W 80.1(2) . . ?
O15 Gd4 Gd1 66.64(13) 2_655 2_655 ?
O15 Gd4 Gd3 32.51(14) 2_655 2_655 ?
O15 Gd4 N3 104.3(2) 2_655 2_655 ?
O15 Gd4 N16 129.1(2) 2_655 . ?
O15 Gd4 O1 76.47(19) 2_655 2_655 ?
O15 Gd4 O4W 80.9(2) 2_655 . ?
O15 Gd4 O12 67.03(19) 2_655 . ?
O18 Gd4 Gd1 37.85(14) . 2_655 ?
O18 Gd4 Gd3 104.33(14) . 2_655 ?
O18 Gd4 N3 132.7(3) . 2_655 ?
O18 Gd4 N16 138.7(2) . . ?
O18 Gd4 O1 71.0(2) . 2_655 ?
O18 Gd4 O4W 75.9(2) . . ?
O18 Gd4 O12 138.1(2) . . ?
O18 Gd4 O15 75.6(2) . 2_655 ?
C8 N1 Gd1 127.8(7) . . ?
C8 N1 N2 113.8(8) . . ?
N2 N1 Gd1 118.3(5) . . ?
C9 N2 N1 112.3(8) . . ?
C10 N3 C11 119.2(10) . . ?
C10 N3 Gd4 116.3(6) . 2_655 ?
C11 N3 Gd4 124.3(8) . 2_655 ?
C12 N4 C13 117.8(10) . . ?
C13 N5 H5A 120.0 . . ?
C13 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C21 N6 Gd2 128.6(7) . . ?
C21 N6 N7 113.3(8) . . ?
N7 N6 Gd2 117.8(6) . . ?
C22 N7 N6 113.4(7) . . ?
C23 N8 Gd1 116.3(6) . 2_655 ?
C24 N8 C23 119.3(9) . . ?
C24 N8 Gd1 123.1(7) . 2_655 ?
C25 N9 C26 115.2(10) . . ?
C26 N10 H10A 120.0 . . ?
C26 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C34 N11 Gd3 129.8(7) . . ?
C34 N11 N12 110.2(8) . . ?
N12 N11 Gd3 119.8(5) . . ?
C35 N12 N11 109.4(7) . . ?
C36 N13 Gd2 116.0(5) . . ?
C37 N13 C36 118.2(8) . . ?
C37 N13 Gd2 125.5(7) . . ?
C38 N14 C39 118.8(9) . . ?
C39 N15 H15A 120.0 . . ?
C39 N15 H15B 120.0 . . ?
H15A N15 H15B 120.0 . . ?
C47 N16 Gd4 127.8(8) . . ?
C47 N16 N17 113.5(9) . . ?
N17 N16 Gd4 118.4(5) . . ?
C48 N17 N16 112.4(8) . . ?
C49 N18 Gd3 116.0(6) . 2_655 ?
C50 N18 C49 117.1(8) . . ?
C50 N18 Gd3 125.0(6) . 2_655 ?
C52 N19 C51 117.4(9) . . ?
C52 N20 H20A 120.0 . . ?
C52 N20 H20B 120.0 . . ?
H20A N20 H20B 120.0 . . ?
C9 O1 Gd1 121.3(6) . . ?
C9 O1 Gd4 123.3(6) . 2_655 ?
Gd4 O1 Gd1 112.4(2) 2_655 . ?
Gd1 O1W H1WA 109.4 . . ?
Gd1 O1W H1WB 109.2 . . ?
H1WA O1W H1WB 104.4 . . ?
C7 O2 Gd1 136.7(5) . . ?
Gd2 O2W H2WA 113.0 . . ?
Gd2 O2W H2WB 112.7 . . ?
H2WA O2W H2WB 104.5 . . ?
C2 O3 C1 119.5(8) . . ?
Gd3 O3W H3WA 117.5 . . ?
Gd3 O3W H3WB 117.1 . . ?
H3WA O3W H3WB 104.6 . . ?
C15 O4 C14 113.0(9) . . ?
Gd4 O4W H4WA 118.5 . . ?
Gd4 O4W H4WB 117.9 . . ?
H4WA O4W H4WB 104.5 . . ?
C20 O5 Gd2 137.9(6) . . ?
C22 O6 Gd1 121.4(6) . 2_655 ?
C22 O6 Gd2 119.3(6) . . ?
Gd2 O6 Gd1 110.5(2) . 2_655 ?
C28 O7 C27 117.1(9) . . ?
C33 O8 Gd3 136.4(6) . . ?
C35 O9 Gd2 128.5(6) . . ?
C35 O9 Gd3 119.0(5) . . ?
Gd2 O9 Gd3 112.5(2) . . ?
C41 O10 C40 115.0(11) . . ?
C46 O11 Gd4 141.3(7) . . ?
C48 O12 Gd3 120.3(6) . 2_655 ?
C48 O12 Gd4 120.3(6) . . ?
Gd4 O12 Gd3 111.7(2) . 2_655 ?
C53 O13 Gd1 133.9(5) . . ?
C53 O14 Gd2 135.0(5) . . ?
C53 O14 Gd3 94.5(5) . . ?
Gd2 O14 Gd3 110.9(2) . . ?
C53 O15 Gd3 99.1(5) . . ?
C53 O15 Gd4 134.1(5) . 2_655 ?
Gd4 O15 Gd3 115.9(2) 2_655 . ?
C54 O16 Gd1 99.4(5) . 2_655 ?
C54 O16 Gd2 134.5(5) . . ?
Gd2 O16 Gd1 115.8(2) . 2_655 ?
C54 O17 Gd3 134.6(6) . . ?
C54 O18 Gd1 92.1(5) . 2_655 ?
C54 O18 Gd4 136.8(6) . . ?
Gd4 O18 Gd1 108.9(2) . 2_655 ?
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 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O3 1.449(10) . ?
C2 C3 1.356(13) . ?
C2 C7 1.441(13) . ?
C2 O3 1.361(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.452(14) . ?
C6 C7 1.408(13) . ?
C6 C8 1.429(14) . ?
C7 O2 1.269(10) . ?
C8 H8 0.9500 . ?
C8 N1 1.277(11) . ?
C9 C10 1.498(13) . ?
C9 N2 1.304(12) . ?
C9 O1 1.303(11) . ?
C10 C13 1.420(14) . ?
C10 N3 1.288(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.403(15) . ?
C11 N3 1.328(12) . ?
C12 H12 0.9500 . ?
C12 N4 1.332(14) . ?
C13 N4 1.369(14) . ?
C13 N5 1.322(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 O4 1.423(13) . ?
C15 C16 1.330(14) . ?
C15 C20 1.426(14) . ?
C15 O4 1.404(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.323(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.411(14) . ?
C19 C20 1.411(13) . ?
C19 C21 1.467(14) . ?
C20 O5 1.324(11) . ?
C21 H21 0.9500 . ?
C21 N6 1.282(11) . ?
C22 C23 1.454(13) . ?
C22 N7 1.307(12) . ?
C22 O6 1.323(10) . ?
C23 C26 1.401(13) . ?
C23 N8 1.347(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.325(15) . ?
C24 N8 1.338(12) . ?
C25 H25 0.9500 . ?
C25 N9 1.325(16) . ?
C26 N9 1.370(15) . ?
C26 N10 1.326(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 O7 1.426(12) . ?
C28 C29 1.393(14) . ?
C28 C33 1.449(14) . ?
C28 O7 1.318(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.434(14) . ?
C32 C33 1.412(14) . ?
C32 C34 1.475(14) . ?
C33 O8 1.302(11) . ?
C34 H34 0.9500 . ?
C34 N11 1.301(12) . ?
C35 C36 1.467(13) . ?
C35 N12 1.302(12) . ?
C35 O9 1.317(10) . ?
C36 C39 1.455(12) . ?
C36 N13 1.357(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(14) . ?
C37 N13 1.325(11) . ?
C38 H38 0.9500 . ?
C38 N14 1.339(13) . ?
C39 N14 1.347(13) . ?
C39 N15 1.290(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9802 . ?
C40 H40C 0.9800 . ?
C40 O10 1.431(15) . ?
C41 C42 1.368(15) . ?
C41 C46 1.401(15) . ?
C41 O10 1.350(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.323(19) . ?
C44 H44 0.9500 . ?
C44 C45 1.426(15) . ?
C45 C46 1.420(16) . ?
C45 C47 1.452(16) . ?
C46 O11 1.304(11) . ?
C47 H47 0.9500 . ?
C47 N16 1.287(12) . ?
C48 C49 1.452(14) . ?
C48 N17 1.314(12) . ?
C48 O12 1.314(10) . ?
C49 C52 1.416(13) . ?
C49 N18 1.346(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.331(13) . ?
C50 N18 1.334(12) . ?
C51 H51 0.9500 . ?
C51 N19 1.321(13) . ?
C52 N19 1.297(12) . ?
C52 N20 1.319(13) . ?
C53 Gd3 2.907(9) . ?
C53 O13 1.256(10) . ?
C53 O14 1.293(10) . ?
C53 O15 1.295(9) . ?
C54 Gd1 2.912(10) 2_655 ?
C54 O16 1.305(10) . ?
C54 O17 1.273(10) . ?
C54 O18 1.258(10) . ?
Gd1 Gd2 4.0087(7) 2_655 ?
Gd1 Gd4 3.9786(7) 2_655 ?
Gd1 N1 2.539(7) . ?
Gd1 N8 2.658(7) 2_655 ?
Gd1 O1 2.410(6) . ?
Gd1 O1W 2.466(5) . ?
Gd1 O2 2.272(5) . ?
Gd1 O6 2.490(6) 2_655 ?
Gd1 O13 2.373(5) . ?
Gd1 O16 2.400(6) 2_655 ?
Gd1 O18 2.580(6) 2_655 ?
Gd2 Gd3 3.9965(7) . ?
Gd2 N6 2.505(7) . ?
Gd2 N13 2.639(7) . ?
Gd2 O2W 2.382(6) . ?
Gd2 O5 2.239(6) . ?
Gd2 O6 2.387(6) . ?
Gd2 O9 2.377(5) . ?
Gd2 O14 2.346(5) . ?
Gd2 O16 2.331(5) . ?
Gd3 Gd4 4.0270(7) 2_655 ?
Gd3 N11 2.530(8) . ?
Gd3 N18 2.677(7) 2_655 ?
Gd3 O3W 2.412(7) . ?
Gd3 O8 2.263(6) . ?
Gd3 O9 2.430(6) . ?
Gd3 O12 2.495(6) 2_655 ?
Gd3 O14 2.505(5) . ?
Gd3 O15 2.407(5) . ?
Gd3 O17 2.404(6) . ?
Gd4 N3 2.608(9) 2_655 ?
Gd4 N16 2.480(8) . ?
Gd4 O1 2.378(6) 2_655 ?
Gd4 O4W 2.419(6) . ?
Gd4 O11 2.267(6) . ?
Gd4 O12 2.371(6) . ?
Gd4 O15 2.343(5) 2_655 ?
Gd4 O18 2.306(6) . ?
N1 N2 1.415(11) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N6 N7 1.393(10) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N11 N12 1.424(11) . ?
N15 H15A 0.8800 . ?
N15 H15B 0.8800 . ?
N16 N17 1.404(12) . ?
N20 H20A 0.8800 . ?
N20 H20B 0.8800 . ?
O1W H1WA 0.8704 . ?
O1W H1WB 0.8717 . ?
O2W H2WA 0.8699 . ?
O2W H2WB 0.8699 . ?
O3W H3WA 0.8693 . ?
O3W H3WB 0.8698 . ?
O4W H4WA 0.8699 . ?
O4W H4WB 0.8701 . ?
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
C2 C3 C4 C5 0(2) . . . . ?
C2 C7 O2 Gd1 -143.7(7) . . . . ?
C3 C2 C7 C6 -0.1(15) . . . . ?
C3 C2 C7 O2 179.4(10) . . . . ?
C3 C2 O3 C1 -10.4(15) . . . . ?
C3 C4 C5 C6 -4(2) . . . . ?
C4 C5 C6 C7 4.9(17) . . . . ?
C4 C5 C6 C8 -178.9(11) . . . . ?
C5 C6 C7 C2 -3.0(14) . . . . ?
C5 C6 C7 O2 177.5(9) . . . . ?
C5 C6 C8 N1 168.7(10) . . . . ?
C6 C7 O2 Gd1 35.8(13) . . . . ?
C6 C8 N1 Gd1 -2.6(15) . . . . ?
C6 C8 N1 N2 175.9(9) . . . . ?
C7 C2 C3 C4 1.5(18) . . . . ?
C7 C2 O3 C1 169.9(8) . . . . ?
C7 C6 C8 N1 -15.2(17) . . . . ?
C8 C6 C7 C2 -179.0(9) . . . . ?
C8 C6 C7 O2 1.5(15) . . . . ?
C8 N1 N2 C9 -177.1(8) . . . . ?
C9 C10 C13 N4 168.5(10) . . . . ?
C9 C10 C13 N5 -11.3(19) . . . . ?
C9 C10 N3 C11 -172.7(8) . . . . ?
C9 C10 N3 Gd4 11.7(10) . . . 2_655 ?
C10 C9 N2 N1 -178.7(7) . . . . ?
C10 C9 O1 Gd1 177.0(5) . . . . ?
C10 C9 O1 Gd4 -24.1(9) . . . 2_655 ?
C10 C13 N4 C12 5.8(19) . . . . ?
C11 C12 N4 C13 0.4(18) . . . . ?
C12 C11 N3 C10 1.7(15) . . . . ?
C12 C11 N3 Gd4 177.0(8) . . . 2_655 ?
C13 C10 N3 C11 4.7(15) . . . . ?
C13 C10 N3 Gd4 -170.9(8) . . . 2_655 ?
C15 C16 C17 C18 -6(2) . . . . ?
C15 C20 O5 Gd2 160.4(7) . . . . ?
C16 C15 C20 C19 0.2(15) . . . . ?
C16 C15 C20 O5 -179.8(10) . . . . ?
C16 C15 O4 C14 9.8(16) . . . . ?
C16 C17 C18 C19 5.8(19) . . . . ?
C17 C18 C19 C20 -2.6(17) . . . . ?
C17 C18 C19 C21 176.2(11) . . . . ?
C18 C19 C20 C15 -0.3(14) . . . . ?
C18 C19 C20 O5 179.7(9) . . . . ?
C18 C19 C21 N6 -175.1(9) . . . . ?
C19 C20 O5 Gd2 -19.6(14) . . . . ?
C19 C21 N6 Gd2 6.8(14) . . . . ?
C19 C21 N6 N7 179.9(9) . . . . ?
C20 C15 C16 C17 3.0(19) . . . . ?
C20 C15 O4 C14 -169.6(11) . . . . ?
C20 C19 C21 N6 3.6(16) . . . . ?
C21 C19 C20 C15 -179.0(9) . . . . ?
C21 C19 C20 O5 1.0(15) . . . . ?
C21 N6 N7 C22 -177.6(8) . . . . ?
C22 C23 C26 N9 175.2(10) . . . . ?
C22 C23 C26 N10 -8.2(18) . . . . ?
C22 C23 N8 C24 -176.2(8) . . . . ?
C22 C23 N8 Gd1 16.3(10) . . . 2_655 ?
C23 C22 N7 N6 179.7(7) . . . . ?
C23 C22 O6 Gd1 -30.3(9) . . . 2_655 ?
C23 C22 O6 Gd2 -174.8(5) . . . . ?
C23 C26 N9 C25 -1.1(17) . . . . ?
C24 C25 N9 C26 2.2(19) . . . . ?
C25 C24 N8 C23 2.0(14) . . . . ?
C25 C24 N8 Gd1 168.7(8) . . . 2_655 ?
C26 C23 N8 C24 -1.0(13) . . . . ?
C26 C23 N8 Gd1 -168.6(7) . . . 2_655 ?
C28 C29 C30 C31 3(2) . . . . ?
C28 C33 O8 Gd3 141.1(8) . . . . ?
C29 C28 C33 C32 -0.1(15) . . . . ?
C29 C28 C33 O8 -176.9(9) . . . . ?
C29 C28 O7 C27 10.7(17) . . . . ?
C29 C30 C31 C32 -1.2(19) . . . . ?
C30 C31 C32 C33 -1.1(17) . . . . ?
C30 C31 C32 C34 179.9(11) . . . . ?
C31 C32 C33 C28 1.8(15) . . . . ?
C31 C32 C33 O8 178.3(9) . . . . ?
C31 C32 C34 N11 -168.3(10) . . . . ?
C32 C33 O8 Gd3 -35.4(14) . . . . ?
C32 C34 N11 Gd3 8.7(15) . . . . ?
C32 C34 N11 N12 -177.5(9) . . . . ?
C33 C28 C29 C30 -2.2(17) . . . . ?
C33 C28 O7 C27 -168.7(9) . . . . ?
C33 C32 C34 N11 12.8(16) . . . . ?
C34 C32 C33 C28 -179.4(9) . . . . ?
C34 C32 C33 O8 -2.8(16) . . . . ?
C34 N11 N12 C35 173.9(8) . . . . ?
C35 C36 C39 N14 -177.5(9) . . . . ?
C35 C36 C39 N15 -3.4(17) . . . . ?
C35 C36 N13 C37 -177.2(9) . . . . ?
C35 C36 N13 Gd2 8.0(11) . . . . ?
C36 C35 N12 N11 -175.8(8) . . . . ?
C36 C35 O9 Gd2 8.9(12) . . . . ?
C36 C35 O9 Gd3 -172.2(6) . . . . ?
C36 C39 N14 C38 -4.8(16) . . . . ?
C37 C38 N14 C39 1.7(18) . . . . ?
C38 C37 N13 C36 -5.7(16) . . . . ?
C38 C37 N13 Gd2 168.5(8) . . . . ?
C39 C36 N13 C37 2.5(14) . . . . ?
C39 C36 N13 Gd2 -172.3(7) . . . . ?
C41 C42 C43 C44 3(2) . . . . ?
C41 C46 O11 Gd4 -178.0(8) . . . . ?
C42 C41 C46 C45 1.2(19) . . . . ?
C42 C41 C46 O11 179.9(11) . . . . ?
C42 C41 O10 C40 5.0(18) . . . . ?
C42 C43 C44 C45 -1(3) . . . . ?
C43 C44 C45 C46 -1(2) . . . . ?
C43 C44 C45 C47 175.9(14) . . . . ?
C44 C45 C46 C41 0.6(18) . . . . ?
C44 C45 C46 O11 -178.1(11) . . . . ?
C44 C45 C47 N16 -174.8(12) . . . . ?
C45 C46 O11 Gd4 0.7(19) . . . . ?
C45 C47 N16 Gd4 -12.9(18) . . . . ?
C45 C47 N16 N17 172.6(11) . . . . ?
C46 C41 C42 C43 -3(2) . . . . ?
C46 C41 O10 C40 -173.8(12) . . . . ?
C46 C45 C47 N16 2(2) . . . . ?
C47 C45 C46 C41 -175.6(11) . . . . ?
C47 C45 C46 O11 5.6(19) . . . . ?
C47 N16 N17 C48 -177.1(9) . . . . ?
C48 C49 C52 N19 -171.2(10) . . . . ?
C48 C49 C52 N20 8.6(16) . . . . ?
C48 C49 N18 C50 171.9(8) . . . . ?
C48 C49 N18 Gd3 -22.7(10) . . . 2_655 ?
C49 C48 N17 N16 175.2(9) . . . . ?
C49 C48 O12 Gd3 30.9(11) . . . 2_655 ?
C49 C48 O12 Gd4 177.8(6) . . . . ?
C49 C52 N19 C51 -1.6(15) . . . . ?
C50 C51 N19 C52 -0.1(16) . . . . ?
C51 C50 N18 C49 1.7(14) . . . . ?
C51 C50 N18 Gd3 -162.2(7) . . . 2_655 ?
C52 C49 N18 C50 -3.3(13) . . . . ?
C52 C49 N18 Gd3 162.0(7) . . . 2_655 ?
Gd1 C54 O16 Gd2 -141.4(7) 2_655 . . . ?
Gd1 C54 O17 Gd3 -93(3) 2_655 . . . ?
Gd1 C54 O18 Gd4 -120.8(7) 2_655 . . . ?
Gd1 N1 N2 C9 1.6(9) . . . . ?
Gd2 N6 N7 C22 -3.7(9) . . . . ?
Gd3 C53 O13 Gd1 106(3) . . . . ?
Gd3 C53 O14 Gd2 125.7(7) . . . . ?
Gd3 C53 O15 Gd4 140.5(8) . . . 2_655 ?
Gd3 N11 N12 C35 -11.6(10) . . . . ?
Gd4 N16 N17 C48 7.9(11) . . . . ?
N2 C9 C10 C13 7.7(14) . . . . ?
N2 C9 C10 N3 -175.0(8) . . . . ?
N2 C9 O1 Gd1 -1.8(11) . . . . ?
N2 C9 O1 Gd4 157.1(7) . . . 2_655 ?
N3 C10 C13 N4 -8.7(18) . . . . ?
N3 C10 C13 N5 171.6(12) . . . . ?
N3 C11 C12 N4 -4.4(17) . . . . ?
N5 C13 N4 C12 -174.4(12) . . . . ?
N7 C22 C23 C26 11.2(14) . . . . ?
N7 C22 C23 N8 -174.1(8) . . . . ?
N7 C22 O6 Gd1 151.1(7) . . . 2_655 ?
N7 C22 O6 Gd2 6.6(11) . . . . ?
N8 C23 C26 N9 0.6(16) . . . . ?
N8 C23 C26 N10 177.2(11) . . . . ?
N8 C24 C25 N9 -2.7(19) . . . . ?
N10 C26 N9 C25 -177.9(12) . . . . ?
N12 C35 C36 C39 -13.9(15) . . . . ?
N12 C35 C36 N13 165.7(9) . . . . ?
N12 C35 O9 Gd2 -167.1(7) . . . . ?
N12 C35 O9 Gd3 11.7(13) . . . . ?
N13 C36 C39 N14 2.8(15) . . . . ?
N13 C36 C39 N15 176.9(10) . . . . ?
N13 C37 C38 N14 3.8(19) . . . . ?
N15 C39 N14 C38 -179.1(11) . . . . ?
N17 C48 C49 C52 -6.0(16) . . . . ?
N17 C48 C49 N18 179.1(9) . . . . ?
N17 C48 O12 Gd3 -151.5(8) . . . 2_655 ?
N17 C48 O12 Gd4 -4.7(13) . . . . ?
N18 C49 C52 N19 3.4(15) . . . . ?
N18 C49 C52 N20 -176.8(9) . . . . ?
N18 C50 C51 N19 0.1(16) . . . . ?
N20 C52 N19 C51 178.6(9) . . . . ?
O1 C9 C10 C13 -171.2(9) . . . . ?
O1 C9 C10 N3 6.1(12) . . . . ?
O1 C9 N2 N1 0.1(12) . . . . ?
O3 C2 C3 C4 -178.2(11) . . . . ?
O3 C2 C7 C6 179.6(8) . . . . ?
O3 C2 C7 O2 -0.9(12) . . . . ?
O4 C15 C16 C17 -176.3(11) . . . . ?
O4 C15 C20 C19 179.6(8) . . . . ?
O4 C15 C20 O5 -0.4(13) . . . . ?
O6 C22 C23 C26 -167.5(9) . . . . ?
O6 C22 C23 N8 7.2(11) . . . . ?
O6 C22 N7 N6 -1.7(12) . . . . ?
O7 C28 C29 C30 178.5(12) . . . . ?
O7 C28 C33 C32 179.3(9) . . . . ?
O7 C28 C33 O8 2.5(14) . . . . ?
O9 C35 C36 C39 169.7(9) . . . . ?
O9 C35 C36 N13 -10.7(13) . . . . ?
O9 C35 N12 N11 0.1(14) . . . . ?
O10 C41 C42 C43 178.7(13) . . . . ?
O10 C41 C46 C45 179.9(10) . . . . ?
O10 C41 C46 O11 -1.4(17) . . . . ?
O12 C48 C49 C52 171.7(9) . . . . ?
O12 C48 C49 N18 -3.2(13) . . . . ?
O12 C48 N17 N16 -2.3(14) . . . . ?
O13 C53 O14 Gd2 -42.7(12) . . . . ?
O13 C53 O14 Gd3 -168.4(7) . . . . ?
O13 C53 O15 Gd3 167.8(7) . . . . ?
O13 C53 O15 Gd4 -51.7(12) . . . 2_655 ?
O14 C53 O13 Gd1 -151.6(6) . . . . ?
O14 C53 O15 Gd3 -11.5(7) . . . . ?
O14 C53 O15 Gd4 129.0(6) . . . 2_655 ?
O15 C53 O13 Gd1 29.1(13) . . . . ?
O15 C53 O14 Gd2 136.7(6) . . . . ?
O15 C53 O14 Gd3 11.0(7) . . . . ?
O16 C54 O17 Gd3 -23.4(12) . . . . ?
O16 C54 O18 Gd1 -11.9(7) . . . 2_655 ?
O16 C54 O18 Gd4 -132.8(7) . . . . ?
O17 C54 O16 Gd1 -166.5(7) . . . 2_655 ?
O17 C54 O16 Gd2 52.0(11) . . . . ?
O17 C54 O18 Gd1 167.6(7) . . . 2_655 ?
O17 C54 O18 Gd4 46.8(12) . . . . ?
O18 C54 O16 Gd1 13.0(8) . . . 2_655 ?
O18 C54 O16 Gd2 -128.4(7) . . . . ?
O18 C54 O17 Gd3 157.0(6) . . . . ?
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 0.033 0.318 0.084 12.1 0.8 ?
2 -0.033 0.318 0.416 12.1 0.9 ?
3 0.033 0.682 0.584 12.1 0.8 ?
4 -0.033 0.682 0.916 12.1 0.9 ?
5 0.250 0.250 1.000 849.5 123.8 ?
6 0.250 0.750 0.500 849.5 123.8 ?
7 0.467 0.182 0.916 12.1 0.9 ?
8 0.467 0.818 0.416 12.1 0.9 ?
9 0.533 0.182 0.584 12.1 0.8 ?
10 0.533 0.818 0.084 12.1 0.8 ?
11 0.750 0.250 0.500 849.5 123.8 ?
12 0.750 0.750 1.000 849.5 123.8 ?
