#------------------------------------------------------------------------------
#$Date: 2024-09-06 01:50:03 +0200 (Fri 06 de Sep de 2024) $
#$Revision: 294477 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/21/1572196.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_1572196
loop_
_publ_author_name
'Delano, 4th, Francis'
'Benner, Florian'
'Jang, Seoyun'
'Greer, Samuel M.'
'Demir, Selvan'
_publ_section_title
;
 Construction of intermolecular σ-hole interactions in rare earth
 metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              13389
_journal_page_last               13404
_journal_paper_doi               10.1039/d4sc03786c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C24 H30 Gd I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Gd I4 N'
_chemical_formula_weight         1082.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-10
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.314(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3396(2)
_cell_length_b                   14.3064(3)
_cell_length_c                   21.2014(4)
_cell_measurement_reflns_used    21684
_cell_measurement_temperature    99.8(6)
_cell_measurement_theta_max      31.5720
_cell_measurement_theta_min      2.8430
_cell_volume                     3075.22(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(6)
_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 0.828
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  19.00   0.50    1.56    --   -7.98  78.00 174.00   94
  2  ω    -28.00  -2.00   0.50    1.56    --   -7.98 -78.00  49.00   52
  3  ω    -15.00  14.00   0.50    1.56    --   -7.98 -77.00   0.00   58
  4  ω    -38.00   7.00   0.50    1.56    --   -7.98 -57.00 -60.00   90
  5  ω    -16.00   9.00   0.50    1.56    --   -7.98 -77.00 -90.00   50
  6  ω    -14.00  11.00   0.50    1.56    --   -7.98 -77.00-150.00   50
  7  ω      1.00  39.00   0.50    1.56    --    6.58 -99.00-180.00   76
  8  ω    -16.00  24.00   0.50    1.56    --    6.58 -77.00 -30.00   80
  9  ω    -26.00  15.00   0.50    1.56    --    6.58 -78.00  49.00   82
 10  ω     -6.00  31.00   0.50    1.56    --    6.58  57.00-150.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0066257000
_diffrn_orient_matrix_UB_12      0.0153735000
_diffrn_orient_matrix_UB_13      0.0322888000
_diffrn_orient_matrix_UB_21      0.0407485000
_diffrn_orient_matrix_UB_22      -0.0390476000
_diffrn_orient_matrix_UB_23      0.0105795000
_diffrn_orient_matrix_UB_31      0.0564934000
_diffrn_orient_matrix_UB_32      0.0263781000
_diffrn_orient_matrix_UB_33      -0.0031281000
_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36647
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.690
_diffrn_reflns_theta_min         2.462
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.361
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    2.338
_exptl_crystal_description       plate
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.135
_refine_diff_density_min         -2.207
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         8616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0297P)²+5.4165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7408
_reflns_number_total             8616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03786c2.cif
_cod_data_source_block           Cpstar2GdTIP
_cod_depositor_comments
'Adding full bibliography for 1572175--1572199.cif.'
_cod_database_code               1572196
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C25H32Cl2GdI4N
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.630
_shelx_estimated_absorpt_t_min   0.196
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C23(H23A,H23B,
 H23C), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C14(H14A,
 H14B,H14C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.298
_oxdiff_exptl_absorpt_empirical_full_min 0.679
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.80348(2) 0.28699(2) 0.33968(2) 0.01466(5) Uani 1 1 d . . . . .
I1 I 0.52232(2) 0.38653(2) 0.28184(2) 0.01889(6) Uani 1 1 d . . . . .
I4 I 0.81775(2) 0.06019(2) 0.20104(2) 0.02132(6) Uani 1 1 d . . . . .
I3 I 0.47973(2) 0.06347(2) 0.08108(2) 0.02196(6) Uani 1 1 d . . . . .
I2 I 0.28908(3) 0.28096(2) 0.13029(2) 0.03068(7) Uani 1 1 d . . . . .
Cl1 Cl 0.60846(12) 0.37244(8) 0.08082(6) 0.0347(2) Uani 1 1 d . . . . .
Cl2 Cl 0.69556(18) 0.55742(10) 0.05076(12) 0.0714(5) Uani 1 1 d . . . . .
N1 N 0.6740(3) 0.2266(2) 0.24112(15) 0.0164(6) Uani 1 1 d . . . . .
C4 C 0.6647(3) 0.1551(2) 0.19787(17) 0.0160(7) Uani 1 1 d . . . . .
C1 C 0.5567(4) 0.2730(2) 0.22518(18) 0.0179(7) Uani 1 1 d . . . . .
C2 C 0.4729(3) 0.2330(2) 0.17349(18) 0.0175(7) Uani 1 1 d . . . . .
C3 C 0.5444(3) 0.1557(2) 0.15550(18) 0.0164(7) Uani 1 1 d . . . . .
C19 C 0.8891(4) 0.4324(2) 0.27928(19) 0.0190(7) Uani 1 1 d . . . . .
C15 C 0.9590(4) 0.3537(3) 0.26245(18) 0.0187(7) Uani 1 1 d . . . . .
C5 C 0.6849(4) 0.1447(3) 0.38831(17) 0.0204(7) Uani 1 1 d . . . . .
C9 C 0.8225(4) 0.1292(3) 0.40679(19) 0.0226(8) Uani 1 1 d . . . . .
C6 C 0.6537(4) 0.2252(3) 0.42209(18) 0.0181(7) Uani 1 1 d . . . . .
C18 C 0.9327(4) 0.4491(3) 0.3461(2) 0.0238(8) Uani 1 1 d . . . . .
C10 C 0.5878(5) 0.0830(3) 0.3457(2) 0.0300(9) Uani 1 1 d . . . . .
H10A H 0.517874 0.121526 0.320490 0.045 Uiso 1 1 calc R U . . .
H10B H 0.548988 0.039071 0.372257 0.045 Uiso 1 1 calc R U . . .
H10C H 0.632866 0.048130 0.316632 0.045 Uiso 1 1 calc R U . . .
C17 C 1.0298(4) 0.3823(3) 0.3704(2) 0.0273(9) Uani 1 1 d . . . . .
C7 C 0.7719(4) 0.2590(3) 0.46108(18) 0.0198(7) Uani 1 1 d . . . . .
C8 C 0.8762(4) 0.1990(3) 0.45208(18) 0.0199(7) Uani 1 1 d . . . . .
C11 C 0.5165(4) 0.2589(3) 0.4253(2) 0.0265(9) Uani 1 1 d . . . . .
H11A H 0.516754 0.327207 0.428944 0.040 Uiso 1 1 calc R U . . .
H11B H 0.488968 0.231381 0.462889 0.040 Uiso 1 1 calc R U . . .
H11C H 0.454906 0.239993 0.386156 0.040 Uiso 1 1 calc R U . . .
C16 C 1.0459(4) 0.3221(3) 0.3187(2) 0.0231(8) Uani 1 1 d . . . . .
C20 C 0.9510(4) 0.3183(3) 0.1949(2) 0.0293(9) Uani 1 1 d . . . . .
H20A H 0.993457 0.256925 0.196255 0.044 Uiso 1 1 calc R U . . .
H20B H 0.995957 0.362212 0.171025 0.044 Uiso 1 1 calc R U . . .
H20C H 0.858226 0.312778 0.173561 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8913(5) 0.5294(3) 0.3834(3) 0.0395(12) Uani 1 1 d . . . . .
H23A H 0.799344 0.545620 0.365565 0.059 Uiso 1 1 calc R U . . .
H23B H 0.947854 0.583510 0.380232 0.059 Uiso 1 1 calc R U . . .
H23C H 0.899887 0.511404 0.428595 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7813(4) 0.3384(3) 0.5087(2) 0.0261(8) Uani 1 1 d . . . . .
H12A H 0.871805 0.362405 0.518093 0.039 Uiso 1 1 calc R U . . .
H12B H 0.757277 0.315808 0.548480 0.039 Uiso 1 1 calc R U . . .
H12C H 0.720872 0.388567 0.490371 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8010(4) 0.4939(3) 0.2317(2) 0.0317(10) Uani 1 1 d . . . . .
H24A H 0.737271 0.455079 0.202763 0.047 Uiso 1 1 calc R U . . .
H24B H 0.854554 0.529134 0.206577 0.047 Uiso 1 1 calc R U . . .
H24C H 0.753789 0.537499 0.254762 0.047 Uiso 1 1 calc R U . . .
C21 C 1.1465(4) 0.2462(3) 0.3204(3) 0.0413(12) Uani 1 1 d . . . . .
H21A H 1.166456 0.218574 0.363502 0.062 Uiso 1 1 calc R U . . .
H21B H 1.227206 0.272623 0.309956 0.062 Uiso 1 1 calc R U . . .
H21C H 1.111604 0.197923 0.288861 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8989(5) 0.0454(3) 0.3900(2) 0.0320(10) Uani 1 1 d . . . . .
H14A H 0.846719 0.012991 0.352769 0.048 Uiso 1 1 calc R U . . .
H14B H 0.916917 0.002586 0.426727 0.048 Uiso 1 1 calc R U . . .
H14C H 0.982381 0.066424 0.379493 0.048 Uiso 1 1 calc R U . . .
C13 C 1.0108(4) 0.1958(3) 0.4942(2) 0.0296(9) Uani 1 1 d . . . . .
H13A H 1.077010 0.185165 0.467676 0.044 Uiso 1 1 calc R U . . .
H13B H 1.014469 0.144892 0.525446 0.044 Uiso 1 1 calc R U . . .
H13C H 1.028843 0.255360 0.517136 0.044 Uiso 1 1 calc R U . . .
C22 C 1.1221(6) 0.3878(4) 0.4351(3) 0.0506(15) Uani 1 1 d . . . . .
H22A H 1.070567 0.394067 0.469066 0.076 Uiso 1 1 calc R U . . .
H22B H 1.180239 0.442077 0.435999 0.076 Uiso 1 1 calc R U . . .
H22C H 1.175460 0.330717 0.442303 0.076 Uiso 1 1 calc R U . . .
C25 C 0.7035(10) 0.4416(4) 0.0411(4) 0.092(3) Uani 1 1 d . . . . .
H25A H 0.796674 0.422234 0.055043 0.110 Uiso 1 1 calc R U . . .
H25B H 0.678033 0.427874 -0.005482 0.110 Uiso 1 1 calc 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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 -1 0.1088
-2 -2 1 0.1153
-1 1 1 0.1367
1 -1 -1 0.1264
0 0 -1 0.0115
0 0 1 0.0640
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
N1 Gd1 I1 61.76(7) . . ?
N1 Gd1 C19 92.50(11) . . ?
N1 Gd1 C15 84.04(11) . . ?
N1 Gd1 C5 80.96(11) . . ?
N1 Gd1 C9 97.45(11) . . ?
N1 Gd1 C6 98.73(11) . . ?
N1 Gd1 C18 122.95(12) . . ?
N1 Gd1 C17 134.77(12) . . ?
N1 Gd1 C7 128.73(11) . . ?
N1 Gd1 C8 128.02(11) . . ?
N1 Gd1 C16 107.58(12) . . ?
C19 Gd1 I1 80.49(8) . . ?
C19 Gd1 C15 30.71(11) . . ?
C19 Gd1 C5 171.81(12) . . ?
C19 Gd1 C6 147.92(11) . . ?
C19 Gd1 C7 133.33(12) . . ?
C15 Gd1 I1 102.26(8) . . ?
C15 Gd1 C6 177.17(11) . . ?
C15 Gd1 C7 146.81(12) . . ?
C5 Gd1 I1 92.01(9) . . ?
C5 Gd1 C15 151.26(12) . . ?
C5 Gd1 C6 30.73(11) . . ?
C5 Gd1 C7 50.86(11) . . ?
C9 Gd1 I1 122.74(9) . . ?
C9 Gd1 C19 156.72(12) . . ?
C9 Gd1 C15 129.69(12) . . ?
C9 Gd1 C5 30.76(12) . . ?
C9 Gd1 C6 50.71(12) . . ?
C9 Gd1 C18 136.76(13) . . ?
C9 Gd1 C17 109.50(13) . . ?
C9 Gd1 C7 50.98(12) . . ?
C9 Gd1 C8 30.95(12) . . ?
C9 Gd1 C16 105.98(12) . . ?
C6 Gd1 I1 78.67(8) . . ?
C18 Gd1 I1 92.30(10) . . ?
C18 Gd1 C19 30.79(12) . . ?
C18 Gd1 C15 50.82(12) . . ?
C18 Gd1 C5 154.41(12) . . ?
C18 Gd1 C6 126.63(12) . . ?
C18 Gd1 C17 30.57(13) . . ?
C18 Gd1 C7 103.55(12) . . ?
C18 Gd1 C8 108.30(12) . . ?
C18 Gd1 C16 50.91(12) . . ?
C17 Gd1 I1 122.87(10) . . ?
C17 Gd1 C19 50.67(12) . . ?
C17 Gd1 C15 50.77(12) . . ?
C17 Gd1 C5 137.43(12) . . ?
C17 Gd1 C6 126.48(12) . . ?
C17 Gd1 C7 96.19(12) . . ?
C17 Gd1 C16 30.97(13) . . ?
C7 Gd1 I1 99.12(8) . . ?
C7 Gd1 C6 30.54(11) . . ?
C8 Gd1 I1 128.13(8) . . ?
C8 Gd1 C19 136.92(12) . . ?
C8 Gd1 C15 127.91(12) . . ?
C8 Gd1 C5 50.91(12) . . ?
C8 Gd1 C6 50.59(11) . . ?
C8 Gd1 C17 86.76(12) . . ?
C8 Gd1 C7 30.77(12) . . ?
C8 Gd1 C16 97.35(12) . . ?
C16 Gd1 I1 130.66(8) . . ?
C16 Gd1 C19 50.79(12) . . ?
C16 Gd1 C15 30.68(12) . . ?
C16 Gd1 C5 135.97(12) . . ?
C16 Gd1 C6 147.49(12) . . ?
C16 Gd1 C7 118.74(12) . . ?
C1 I1 Gd1 68.69(10) . . ?
C4 N1 Gd1 143.7(2) . . ?
C4 N1 C1 104.8(3) . . ?
C1 N1 Gd1 110.8(2) . . ?
N1 C4 I4 121.0(3) . . ?
N1 C4 C3 111.5(3) . . ?
C3 C4 I4 127.4(3) . . ?
N1 C1 I1 118.6(3) . . ?
N1 C1 C2 112.5(3) . . ?
C2 C1 I1 128.8(3) . . ?
C1 C2 I2 126.6(3) . . ?
C1 C2 C3 104.9(3) . . ?
C3 C2 I2 128.5(3) . . ?
C4 C3 I3 127.4(3) . . ?
C4 C3 C2 106.2(3) . . ?
C2 C3 I3 126.5(3) . . ?
C15 C19 Gd1 74.7(2) . . ?
C15 C19 C24 124.5(4) . . ?
C18 C19 Gd1 74.0(2) . . ?
C18 C19 C15 107.8(3) . . ?
C18 C19 C24 127.1(4) . . ?
C24 C19 Gd1 124.1(3) . . ?
C19 C15 Gd1 74.6(2) . . ?
C19 C15 C20 124.7(4) . . ?
C16 C15 Gd1 74.4(2) . . ?
C16 C15 C19 108.1(3) . . ?
C16 C15 C20 126.9(4) . . ?
C20 C15 Gd1 122.2(2) . . ?
C9 C5 Gd1 73.5(2) . . ?
C9 C5 C6 107.5(3) . . ?
C9 C5 C10 126.3(4) . . ?
C6 C5 Gd1 75.3(2) . . ?
C6 C5 C10 125.9(4) . . ?
C10 C5 Gd1 121.2(3) . . ?
C5 C9 Gd1 75.8(2) . . ?
C5 C9 C8 108.4(3) . . ?
C5 C9 C14 126.9(4) . . ?
C8 C9 Gd1 75.1(2) . . ?
C8 C9 C14 124.2(4) . . ?
C14 C9 Gd1 122.2(3) . . ?
C5 C6 Gd1 74.0(2) . . ?
C5 C6 C11 125.9(3) . . ?
C7 C6 Gd1 74.2(2) . . ?
C7 C6 C5 108.3(3) . . ?
C7 C6 C11 125.0(3) . . ?
C11 C6 Gd1 125.9(2) . . ?
C19 C18 Gd1 75.2(2) . . ?
C19 C18 C23 125.8(4) . . ?
C17 C18 Gd1 75.1(2) . . ?
C17 C18 C19 108.3(3) . . ?
C17 C18 C23 125.6(4) . . ?
C23 C18 Gd1 120.0(3) . . ?
C18 C17 Gd1 74.4(2) . . ?
C18 C17 C16 108.1(4) . . ?
C18 C17 C22 125.0(4) . . ?
C16 C17 Gd1 74.6(2) . . ?
C16 C17 C22 125.4(5) . . ?
C22 C17 Gd1 127.8(3) . . ?
C6 C7 Gd1 75.3(2) . . ?
C6 C7 C8 107.8(3) . . ?
C6 C7 C12 125.5(4) . . ?
C8 C7 Gd1 73.9(2) . . ?
C8 C7 C12 126.4(4) . . ?
C12 C7 Gd1 121.6(3) . . ?
C9 C8 Gd1 74.0(2) . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 C13 125.2(4) . . ?
C7 C8 Gd1 75.3(2) . . ?
C7 C8 C13 125.3(4) . . ?
C13 C8 Gd1 127.7(3) . . ?
C15 C16 Gd1 74.9(2) . . ?
C15 C16 C17 107.6(4) . . ?
C15 C16 C21 125.0(4) . . ?
C17 C16 Gd1 74.4(2) . . ?
C17 C16 C21 127.0(4) . . ?
C21 C16 Gd1 121.9(3) . . ?
Cl2 C25 Cl1 117.5(4) . . ?
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
Gd1 I1 3.2533(3) . ?
Gd1 N1 2.410(3) . ?
Gd1 C19 2.683(4) . ?
Gd1 C15 2.685(4) . ?
Gd1 C5 2.685(4) . ?
Gd1 C9 2.655(4) . ?
Gd1 C6 2.701(4) . ?
Gd1 C18 2.667(4) . ?
Gd1 C17 2.676(4) . ?
Gd1 C7 2.687(4) . ?
Gd1 C8 2.670(4) . ?
Gd1 C16 2.678(4) . ?
I1 C1 2.092(4) . ?
I4 C4 2.076(4) . ?
I3 C3 2.065(4) . ?
I2 C2 2.059(4) . ?
Cl1 C25 1.726(6) . ?
Cl2 C25 1.674(6) . ?
N1 C4 1.364(4) . ?
N1 C1 1.366(5) . ?
C4 C3 1.384(5) . ?
C1 C2 1.380(5) . ?
C2 C3 1.423(5) . ?
C19 C15 1.421(5) . ?
C19 C18 1.420(6) . ?
C19 C24 1.503(6) . ?
C15 C16 1.419(6) . ?
C15 C20 1.505(5) . ?
C5 C9 1.417(6) . ?
C5 C6 1.427(5) . ?
C5 C10 1.499(5) . ?
C9 C8 1.421(6) . ?
C9 C14 1.516(6) . ?
C6 C7 1.419(5) . ?
C6 C11 1.512(5) . ?
C18 C17 1.408(6) . ?
C18 C23 1.502(6) . ?
C17 C16 1.429(6) . ?
C17 C22 1.513(6) . ?
C7 C8 1.421(5) . ?
C7 C12 1.510(5) . ?
C8 C13 1.500(6) . ?
C16 C21 1.499(6) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0000 2.0000 -1.0000 0.0117 -0.0072 0.1689
-2.0000 -2.0000 1.0000 -0.0117 0.0072 -0.1689
-1.0000 1.0000 1.0000 0.0410 -0.0692 -0.0332
1.0000 -1.0000 -1.0000 -0.0410 0.0692 0.0332
0.0000 0.0000 -1.0000 -0.0323 -0.0106 0.0031
-0.0000 -0.0000 1.0000 0.0323 0.0106 -0.0031
