#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:13:50 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569013.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_1569013
loop_
_publ_author_name
'Benner, Florian'
'La Droitte, Léo'
'Cador, Olivier'
'Le Guennic, Boris'
'Demir, Selvan'
_publ_section_title
;
 Magnetic hysteresis and large coercivity in bisbenzimidazole
 radical-bridged dilanthanide complexes.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              5577
_journal_page_last               5592
_journal_paper_doi               10.1039/d3sc01562a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C54 H68 Gd2 N4, 2(C7 H8)'
_chemical_formula_sum            'C68 H84 Gd2 N4'
_chemical_formula_weight         1271.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-14 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.3370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.5900(2)
_cell_length_b                   13.65900(10)
_cell_length_c                   15.5654(2)
_cell_measurement_reflns_used    9030
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.5020
_cell_measurement_theta_min      3.1690
_cell_volume                     2970.51(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_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 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  50.00   0.50    0.64    --   47.70 -66.00  83.00  116
  2  ω     42.00  76.00   0.50    3.00    --  107.11 -66.00  83.00   68
  3  ω     35.00  75.00   0.50    3.00    --  107.11 -99.00 150.00   80
  4  ω     79.00 104.00   0.50    3.00    --  107.11 -99.00 150.00   50
  5  ω     39.00  65.00   0.50    3.00    --  107.11 -57.00 150.00   52
  6  ω    122.00 168.00   0.50    3.00    --  107.11  37.00 150.00   92
  7  ω    137.00 177.00   0.50    3.00    --  107.11  77.00 -30.00   80
  8  ω    148.00 178.00   0.50    3.00    --  107.11  19.00 -60.00   60
  9  ω    132.00 162.00   0.50    3.00    --  107.11  57.00 -90.00   60
 10  ω    113.00 139.00   0.50    3.00    --  107.11  19.00 -60.00   52
 11  ω     94.00 178.00   0.50    3.00    --  107.11  66.00-142.00  168
 12  ω     51.00  76.00   0.50    0.64    --   47.70  66.00-142.00   50
 13  ω     38.00  64.00   0.50    3.00    --  107.11 -57.00 -60.00   52
 14  ω     35.00  75.00   0.50    3.00    --  107.11 -99.00 -30.00   80
 15  ω     36.00 108.00   0.50    3.00    --  107.11-125.00 -60.00  144
 16  ω     37.00  62.00   0.50    3.00    --  107.11 -57.00-150.00   50
 17  ω    -23.00   3.00   0.50    0.64    --   47.70 -19.00-150.00   52
 18  ω    -65.00  21.00   0.50    0.64    --  -47.70  66.00-142.00  172
 19  ω    -71.00 -46.00   0.50    3.00    --  -86.25  66.00-142.00   50
 20  ω    -82.00 -30.00   0.50    0.64    --  -47.70 125.00   0.00  104
 21  ω   -157.00-127.00   0.50    3.00    --  -86.25 -57.00 120.00   60
 22  ω   -137.00-112.00   0.50    3.00    --  -86.25 -66.00  83.00   50
 23  ω   -113.00 -38.00   0.50    0.64    --  -47.70 -66.00  83.00  150
 24  ω     35.00 104.00   0.50    3.00    --  107.11 -99.00  30.00  138
 25  ω   -154.00-120.00   0.50    3.00    --  -86.25 -99.00 150.00   68
;
_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      -0.0667410000
_diffrn_orient_matrix_UB_12      0.0747660000
_diffrn_orient_matrix_UB_13      0.0140618000
_diffrn_orient_matrix_UB_21      0.0267545000
_diffrn_orient_matrix_UB_22      -0.0423319000
_diffrn_orient_matrix_UB_23      0.1004434000
_diffrn_orient_matrix_UB_31      0.0835452000
_diffrn_orient_matrix_UB_32      0.0731218000
_diffrn_orient_matrix_UB_33      0.0436567000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10923
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.013
_diffrn_reflns_theta_min         3.168
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.601
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0255P)²+7.9403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3111
_reflns_number_total             3184
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01562a2.cif
_cod_data_source_block           fb316_gdbbim_cell_check
_cod_depositor_comments
'Adding full bibliography for 1569012--1569017.cif.'
_cod_original_cell_volume        2970.50(6)
_cod_database_code               1569013
_shelxl_version_number           2013-3
_chemical_oxdiff_formula         'C68 H84 N2 Gd2'
_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   0.629
_shelx_estimated_absorpt_t_min   0.269
_diffrn_oxdiff_digest_frames
;
018bc6ce0904a31ed1608fc06866fcc8c102098d1e2
;
_diffrn_oxdiff_digest_hkl
;
011a4f0015b55d5ec49e2411120a08a9575628
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C14(0.5) H14A(0.5)
 H14B(0.5) H14C(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C20(0.5) H20A(0.5)
 H20B(0.5) H20C(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C22(0.5) H22A(0.5)
 H22B(0.5) H22C(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C25(H25), C26(H26), C27(H27)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_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 1.194
_oxdiff_exptl_absorpt_empirical_full_min 0.826
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.56908(2) 0.5000 0.22127(2) 0.01515(7) Uani 1 2 d S T P A .
N1 N 0.3768(2) 0.5000 -0.0958(2) 0.0164(5) Uani 1 2 d S T P . .
N2 N 0.4282(2) 0.5000 0.0668(2) 0.0183(6) Uani 1 2 d S T P . .
C1 C 0.4505(2) 0.5000 -0.0076(2) 0.0161(6) Uani 1 2 d S T P . .
C2 C 0.3287(2) 0.5000 0.0221(2) 0.0199(7) Uani 1 2 d S T P . .
C3 C 0.2635(3) 0.5000 0.0615(3) 0.0311(9) Uani 1 2 d S T P . .
H3 H 0.2848 0.5000 0.1289 0.037 Uiso 1 2 calc RS T P . .
C4 C 0.1670(3) 0.5000 -0.0015(3) 0.0354(10) Uani 1 2 d S T P . .
H4 H 0.1211 0.5000 0.0232 0.043 Uiso 1 2 calc RS T P . .
C5 C 0.1356(3) 0.5000 -0.1013(3) 0.0273(8) Uani 1 2 d S T P . .
H5 H 0.0689 0.5000 -0.1426 0.033 Uiso 1 2 calc RS T P . .
C6 C 0.1993(2) 0.5000 -0.1407(3) 0.0216(7) Uani 1 2 d S T P . .
H6 H 0.1775 0.5000 -0.2082 0.026 Uiso 1 2 calc RS T P . .
C7 C 0.2970(2) 0.5000 -0.0779(2) 0.0171(6) Uani 1 2 d S T P . .
C8 C 0.5971(3) 0.6923(2) 0.2155(2) 0.0427(8) Uani 1 1 d . . . . .
C9 C 0.6688(2) 0.6609(2) 0.3033(3) 0.0393(8) Uani 1 1 d . . . . .
C10 C 0.6258(3) 0.6348(2) 0.3615(2) 0.0445(9) Uani 1 1 d . . . . .
C11 C 0.5276(3) 0.6485(3) 0.3091(3) 0.0517(11) Uani 1 1 d . . . . .
C12 C 0.5100(2) 0.6848(3) 0.2201(3) 0.0511(10) Uani 1 1 d . . . . .
C13 C 0.6497(4) 0.7330(4) 0.1552(4) 0.0278(11) Uani 0.5 1 d . . . A 1
H13A H 0.7123 0.7014 0.1771 0.042 Uiso 0.5 1 calc GR . . A 1
H13B H 0.6584 0.8040 0.1645 0.042 Uiso 0.5 1 calc GR . . A 1
H13C H 0.6106 0.7188 0.0871 0.042 Uiso 0.5 1 calc GR . . A 1
C14 C 0.7794(4) 0.6520(4) 0.3662(4) 0.0262(11) Uani 0.5 1 d . . . A 1
H14A H 0.7925 0.6029 0.4164 0.039 Uiso 0.5 1 calc GR . . A 1
H14B H 0.8052 0.7154 0.3958 0.039 Uiso 0.5 1 calc GR . . A 1
H14C H 0.8099 0.6320 0.3257 0.039 Uiso 0.5 1 calc GR . . A 1
C15 C 0.6415(4) 0.6175(4) 0.4668(3) 0.0223(10) Uani 0.5 1 d . . . A 1
H15A H 0.5949 0.5695 0.4670 0.034 Uiso 0.5 1 calc GR . . A 1
H15B H 0.6329 0.6794 0.4939 0.034 Uiso 0.5 1 calc GR . . A 1
H15C H 0.7064 0.5929 0.5054 0.034 Uiso 0.5 1 calc GR . . A 1
C16 C 0.4276(4) 0.6489(4) 0.3122(4) 0.0268(11) Uani 0.5 1 d . . . A 1
H16A H 0.3786 0.6756 0.2520 0.040 Uiso 0.5 1 calc GR . . A 1
H16B H 0.4319 0.6896 0.3658 0.040 Uiso 0.5 1 calc GR . . A 1
H16C H 0.4105 0.5819 0.3208 0.040 Uiso 0.5 1 calc GR . . A 1
C17 C 0.4317(4) 0.7356(4) 0.1232(4) 0.0315(12) Uani 0.5 1 d . . . A 1
H17A H 0.4539 0.7323 0.0734 0.047 Uiso 0.5 1 calc GR . . A 1
H17B H 0.4232 0.8042 0.1361 0.047 Uiso 0.5 1 calc GR . . A 1
H17C H 0.3705 0.7009 0.1012 0.047 Uiso 0.5 1 calc GR . . A 1
C18 C 0.5738(5) 0.7366(4) 0.1166(4) 0.0336(13) Uani 0.5 1 d . . . A 2
H18A H 0.6302 0.7323 0.1045 0.050 Uiso 0.5 1 calc GR . . A 2
H18B H 0.5555 0.8054 0.1154 0.050 Uiso 0.5 1 calc GR . . A 2
H18C H 0.5207 0.7004 0.0668 0.050 Uiso 0.5 1 calc GR . . A 2
C19 C 0.7678(4) 0.6745(5) 0.3006(5) 0.0307(12) Uani 0.5 1 d . . . A 2
H19A H 0.8111 0.6214 0.3365 0.046 Uiso 0.5 1 calc GR . . A 2
H19B H 0.7958 0.7375 0.3297 0.046 Uiso 0.5 1 calc GR . . A 2
H19C H 0.7581 0.6732 0.2340 0.046 Uiso 0.5 1 calc GR . . A 2
C20 C 0.7141(4) 0.6145(4) 0.4650(4) 0.0281(12) Uani 0.5 1 d . . . A 2
H20A H 0.6898 0.5876 0.5083 0.042 Uiso 0.5 1 calc GR . . A 2
H20B H 0.7478 0.6761 0.4914 0.042 Uiso 0.5 1 calc GR . . A 2
H20C H 0.7583 0.5677 0.4582 0.042 Uiso 0.5 1 calc GR . . A 2
C21 C 0.4850(4) 0.6245(4) 0.3832(4) 0.0299(12) Uani 0.5 1 d . . . A 2
H21A H 0.4180 0.6041 0.3479 0.045 Uiso 0.5 1 calc GR . . A 2
H21B H 0.4887 0.6830 0.4211 0.045 Uiso 0.5 1 calc GR . . A 2
H21C H 0.5221 0.5715 0.4261 0.045 Uiso 0.5 1 calc GR . . A 2
C22 C 0.4016(4) 0.7079(4) 0.1684(4) 0.0321(13) Uani 0.5 1 d . . . A 2
H22A H 0.3772 0.6941 0.0998 0.048 Uiso 0.5 1 calc GR . . A 2
H22B H 0.3913 0.7772 0.1775 0.048 Uiso 0.5 1 calc GR . . A 2
H22C H 0.3677 0.6672 0.1953 0.048 Uiso 0.5 1 calc GR . . A 2
C23 C 0.7968(4) 0.5000 0.7243(4) 0.109(4) Uani 1 2 d S T P . .
H23A H 0.8218 0.5356 0.7852 0.164 Uiso 0.5 1 calc GR . . B -1
H23B H 0.7823 0.4324 0.7344 0.164 Uiso 0.5 1 calc GR . . B -1
H23C H 0.7383 0.5320 0.6778 0.164 Uiso 0.5 1 calc GR . . B -1
C24 C 0.8707(3) 0.5000 0.6865(3) 0.0426(12) Uani 1 2 d S T P . .
C25 C 0.9049(2) 0.5866(3) 0.6681(3) 0.0480(9) Uani 1 1 d . . . . .
H25 H 0.8824 0.6472 0.6804 0.058 Uiso 1 1 calc R . . . .
C26 C 0.9715(2) 0.5864(2) 0.6323(3) 0.0413(8) Uani 1 1 d . . . . .
H26 H 0.9942 0.6466 0.6196 0.050 Uiso 1 1 calc R . . . .
C27 C 1.0048(3) 0.5000 0.6151(3) 0.0334(9) Uani 1 2 d S T P . .
H27 H 1.0513 0.5000 0.5912 0.040 Uiso 1 2 calc RS T P . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 0 0.0546
1 1 3 0.0228
1 0 3 0.0205
-1 0 3 0.0230
-2 -2 3 0.0390
0 -1 3 0.0174
3 -2 -1 0.0479
1 -2 -2 0.0432
-1 -2 -1 0.0527
1 -1 -2 0.0377
0 -1 -2 0.0349
0 0 1 0.0186
0 0 -1 0.0162
-2 2 1 0.0493
2 1 0 0.0431
1 -1 0 0.0475
2 2 1 0.0482
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 C8 81.57(7) 5_665 . ?
N1 Gd1 C8 81.57(6) 5_665 6_565 ?
N1 Gd1 C9 92.76(9) 5_665 . ?
N1 Gd1 C9 92.76(9) 5_665 6_565 ?
N1 Gd1 C10 122.85(9) 5_665 . ?
N1 Gd1 C10 122.85(9) 5_665 6_565 ?
N1 Gd1 C11 130.83(8) 5_665 . ?
N1 Gd1 C11 130.83(8) 5_665 6_565 ?
N1 Gd1 C12 103.50(10) 5_665 . ?
N1 Gd1 C12 103.50(10) 5_665 6_565 ?
N2 Gd1 N1 71.99(9) . 5_665 ?
N2 Gd1 C8 93.22(8) . . ?
N2 Gd1 C8 93.22(8) . 6_565 ?
N2 Gd1 C9 123.50(8) . . ?
N2 Gd1 C9 123.50(8) . 6_565 ?
N2 Gd1 C10 129.06(9) . 6_565 ?
N2 Gd1 C10 129.06(9) . . ?
N2 Gd1 C11 100.83(11) . 6_565 ?
N2 Gd1 C11 100.83(11) . . ?
N2 Gd1 C12 80.60(7) . . ?
N2 Gd1 C12 80.60(7) . 6_565 ?
C8 Gd1 C8 159.10(16) . 6_565 ?
C8 Gd1 C10 134.53(10) . 6_565 ?
C8 Gd1 C10 49.76(9) 6_565 6_565 ?
C8 Gd1 C10 49.76(9) . . ?
C8 Gd1 C10 134.53(10) 6_565 . ?
C8 Gd1 C11 147.30(11) . 6_565 ?
C8 Gd1 C11 49.72(10) 6_565 6_565 ?
C8 Gd1 C11 147.30(11) 6_565 . ?
C8 Gd1 C11 49.72(10) . . ?
C8 Gd1 C12 170.19(13) 6_565 . ?
C8 Gd1 C12 30.23(12) . . ?
C8 Gd1 C12 30.23(12) 6_565 6_565 ?
C8 Gd1 C12 170.19(13) . 6_565 ?
C9 Gd1 C8 139.20(11) 6_565 . ?
C9 Gd1 C8 139.20(11) . 6_565 ?
C9 Gd1 C8 30.30(11) . . ?
C9 Gd1 C8 30.30(11) 6_565 6_565 ?
C9 Gd1 C9 110.95(14) . 6_565 ?
C9 Gd1 C10 105.29(11) 6_565 . ?
C9 Gd1 C10 30.11(11) 6_565 6_565 ?
C9 Gd1 C10 30.11(11) . . ?
C9 Gd1 C10 105.29(11) . 6_565 ?
C9 Gd1 C11 49.74(9) . . ?
C9 Gd1 C11 126.89(14) . 6_565 ?
C9 Gd1 C11 49.74(9) 6_565 6_565 ?
C9 Gd1 C11 126.89(14) 6_565 . ?
C9 Gd1 C12 154.59(11) . 6_565 ?
C9 Gd1 C12 49.76(9) 6_565 6_565 ?
C9 Gd1 C12 154.60(11) 6_565 . ?
C9 Gd1 C12 49.76(9) . . ?
C10 Gd1 C10 86.48(13) . 6_565 ?
C11 Gd1 C10 99.84(12) . 6_565 ?
C11 Gd1 C10 30.04(12) 6_565 6_565 ?
C11 Gd1 C10 30.04(12) . . ?
C11 Gd1 C10 99.84(12) 6_565 . ?
C11 Gd1 C11 98.32(16) 6_565 . ?
C11 Gd1 C12 29.80(13) 6_565 6_565 ?
C11 Gd1 C12 29.80(13) . . ?
C11 Gd1 C12 123.71(13) . 6_565 ?
C11 Gd1 C12 123.71(13) 6_565 . ?
C12 Gd1 C10 49.43(10) 6_565 6_565 ?
C12 Gd1 C10 129.63(12) . 6_565 ?
C12 Gd1 C10 129.63(12) 6_565 . ?
C12 Gd1 C10 49.43(10) . . ?
C12 Gd1 C12 140.20(18) 6_565 . ?
C1 N1 Gd1 112.0(2) . 5_665 ?
C1 N1 C7 103.3(3) . . ?
C7 N1 Gd1 144.7(2) . 5_665 ?
C1 N2 Gd1 112.6(2) . . ?
C1 N2 C2 103.1(3) . . ?
C2 N2 Gd1 144.3(2) . . ?
N1 C1 N2 116.6(3) . . ?
N1 C1 C1 122.0(4) . 5_665 ?
N2 C1 C1 121.4(4) . 5_665 ?
N2 C2 C3 130.3(3) . . ?
N2 C2 C7 108.6(3) . . ?
C3 C2 C7 121.1(3) . . ?
C4 C3 C2 117.6(4) . . ?
C3 C4 C5 121.2(4) . . ?
C6 C5 C4 121.6(3) . . ?
C5 C6 C7 117.7(3) . . ?
N1 C7 C2 108.4(3) . . ?
N1 C7 C6 130.8(3) . . ?
C6 C7 C2 120.8(3) . . ?
C9 C8 Gd1 74.73(17) . . ?
C9 C8 C12 107.5(3) . . ?
C9 C8 C13 106.7(4) . . ?
C9 C8 C18 146.3(4) . . ?
C12 C8 Gd1 75.46(19) . . ?
C12 C8 C13 145.2(4) . . ?
C12 C8 C18 106.0(4) . . ?
C13 C8 Gd1 119.9(3) . . ?
C18 C8 Gd1 116.8(3) . . ?
C8 C9 Gd1 74.97(18) . . ?
C8 C9 C14 144.9(4) . . ?
C8 C9 C19 107.8(4) . . ?
C10 C9 Gd1 75.74(17) . . ?
C10 C9 C8 108.0(3) . . ?
C10 C9 C14 106.8(4) . . ?
C10 C9 C19 144.0(4) . . ?
C14 C9 Gd1 118.8(3) . . ?
C19 C9 Gd1 117.1(3) . . ?
C9 C10 Gd1 74.15(18) . . ?
C9 C10 C11 107.9(3) . . ?
C9 C10 C15 145.5(4) . . ?
C9 C10 C20 104.5(4) . . ?
C11 C10 Gd1 74.70(18) . . ?
C11 C10 C15 104.7(4) . . ?
C11 C10 C20 146.9(4) . . ?
C15 C10 Gd1 126.2(2) . . ?
C20 C10 Gd1 121.4(3) . . ?
C10 C11 Gd1 75.26(19) . . ?
C10 C11 C16 145.7(4) . . ?
C10 C11 C21 104.5(4) . . ?
C12 C11 Gd1 75.28(18) . . ?
C12 C11 C10 108.3(3) . . ?
C12 C11 C16 105.6(4) . . ?
C12 C11 C21 146.7(4) . . ?
C16 C11 Gd1 118.9(3) . . ?
C21 C11 Gd1 119.0(3) . . ?
C8 C12 Gd1 74.31(17) . . ?
C8 C12 C17 105.6(4) . . ?
C8 C12 C22 145.2(5) . . ?
C11 C12 Gd1 74.9(2) . . ?
C11 C12 C8 108.2(3) . . ?
C11 C12 C17 145.4(4) . . ?
C11 C12 C22 106.3(4) . . ?
C17 C12 Gd1 121.6(3) . . ?
C22 C12 Gd1 119.2(3) . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 C23 120.9(2) 6_565 . ?
C25 C24 C25 118.2(4) 6_565 . ?
C24 C25 C26 120.8(3) . . ?
C27 C26 C25 120.1(3) . . ?
C26 C27 C26 120.0(4) 6_565 . ?
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 N1 2.446(3) 5_665 ?
Gd1 N2 2.433(3) . ?
Gd1 C8 2.670(3) . ?
Gd1 C8 2.670(3) 6_565 ?
Gd1 C9 2.667(3) . ?
Gd1 C9 2.667(3) 6_565 ?
Gd1 C10 2.687(3) 6_565 ?
Gd1 C10 2.687(3) . ?
Gd1 C11 2.680(3) 6_565 ?
Gd1 C11 2.680(3) . ?
Gd1 C12 2.685(3) 6_565 ?
Gd1 C12 2.685(3) . ?
N1 Gd1 2.446(3) 5_665 ?
N1 C1 1.344(4) . ?
N1 C7 1.390(4) . ?
N2 C1 1.348(4) . ?
N2 C2 1.390(4) . ?
C1 C1 1.453(6) 5_665 ?
C2 C3 1.400(5) . ?
C2 C7 1.409(5) . ?
C3 C4 1.384(6) . ?
C4 C5 1.406(6) . ?
C5 C6 1.379(5) . ?
C6 C7 1.399(5) . ?
C8 C9 1.395(5) . ?
C8 C12 1.397(6) . ?
C8 C13 1.594(6) . ?
C8 C18 1.540(6) . ?
C9 C10 1.391(5) . ?
C9 C14 1.565(6) . ?
C9 C19 1.574(6) . ?
C10 C11 1.391(6) . ?
C10 C15 1.564(5) . ?
C10 C20 1.612(6) . ?
C11 C12 1.380(6) . ?
C11 C16 1.581(6) . ?
C11 C21 1.600(6) . ?
C12 C17 1.616(6) . ?
C12 C22 1.547(6) . ?
C23 C24 1.507(7) . ?
C24 C25 1.379(5) 6_565 ?
C24 C25 1.379(5) . ?
C25 C26 1.379(5) . ?
C26 C27 1.363(4) . ?
C27 C26 1.363(4) 6_565 ?
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
-1.9983 -0.9992 -0.0007 0.0587 -0.0112 -0.2400
0.9986 0.9978 2.9987 0.0501 0.2857 0.2873
0.9990 -0.0017 2.9982 -0.0246 0.3280 0.2142
-0.9997 -0.0014 2.9980 0.1088 0.2744 0.0473
-1.9983 -2.0003 2.9970 0.0260 0.3322 -0.1824
-0.0000 -1.0011 2.9977 -0.0327 0.3435 0.0577
2.9987 -1.9991 -0.9999 -0.3637 0.0644 0.0607
1.0002 -1.9982 -1.9995 -0.2443 -0.0895 -0.1498
-0.9985 -1.9984 -1.0003 -0.0968 -0.0426 -0.2732
0.9999 -0.9987 -1.9991 -0.1695 -0.1318 -0.0768
0.0006 -0.9985 -1.9992 -0.1028 -0.1585 -0.1602
-0.0001 -0.0005 0.9994 0.0140 0.1004 0.0436
0.0001 0.0005 -0.9994 -0.0140 -0.1004 -0.0436
-1.9994 1.9989 1.0000 0.2970 -0.0377 0.0228
1.9983 0.9992 0.0007 -0.0587 0.0112 0.2400
0.9997 -0.9997 -0.0003 -0.1415 0.0690 0.0104
1.9978 1.9982 1.0004 0.0301 0.0694 0.3567
