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#$Date: 2024-09-21 23:13:39 +0300 (Sat, 21 Sep 2024) $
#$Revision: 294852 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/26/1572660.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_1572660
loop_
_publ_author_name
'Bajaj, Neha'
'Mavragani, Niki'
'Kitos, Alexandros A.'
'Chartrand, Daniel'
'Maris, Thierry'
'Mansikkamäki, Akseli'
'Murugesu, Muralee'
_publ_section_title
;
 Hard single-molecule magnet behavior and strong magnetic coupling in
 pyrazinyl radical-bridged lanthanide metallocenes
;
_journal_name_full               CHEM
_journal_page_first              2484
_journal_page_last               2499
_journal_paper_doi               10.1016/j.chempr.2024.04.006
_journal_volume                  10
_journal_year                    2024
_chemical_formula_moiety         'C52 H80 Gd2 N2 O2, C24 H20 B'
_chemical_formula_sum            'C76 H100 B Gd2 N2 O2'
_chemical_formula_weight         1398.88
_chemical_name_systematic
;
(μ-pyrazine radical anion)-tetrakis(pentamethylcyclopentadienyl)
-bis(tetrahydrofuran)-gadoliniumium(III) tetraphenylborate unknown solvate

;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 96.161(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6446(10)
_cell_length_b                   20.4132(13)
_cell_length_c                   24.9024(15)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.23
_cell_volume                     7906.8(9)
_citation_doi                    10.1016/j.chempr.2024.04.006
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            62027
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.619
_diffrn_reflns_theta_min         1.293
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       prism
_exptl_crystal_F_000             2876
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.842
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         9185
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0463
_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)+(0.0332P)²+36.2960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7257
_reflns_number_total             9185
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Gd2.cif
_cod_data_source_block           Gd2
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1572660
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-x+1, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, -y, z'
7 '-x+1/2, -y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2940(3) 0.2340(3) 0.2100(3) 0.0673(16) Uani 1 1 d . . . . .
H1 H 0.323441 0.220712 0.180369 0.081 Uiso 1 1 calc R U . . .
C2 C 0.2844(3) 0.2928(3) 0.2855(3) 0.0659(16) Uani 1 1 d . . . . .
H2 H 0.306319 0.323393 0.312273 0.079 Uiso 1 1 calc R U . . .
C3 C 0.4431(3) 0.3861(3) 0.3626(2) 0.0568(13) Uani 1 1 d . . . . .
H3A H 0.447678 0.339359 0.373280 0.068 Uiso 1 1 calc R U . . .
H3B H 0.381990 0.399380 0.360081 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4970(4) 0.4282(4) 0.4027(2) 0.086(2) Uani 1 1 d . . . . .
H4A H 0.462346 0.444602 0.430874 0.103 Uiso 1 1 calc R U . . .
H4B H 0.546451 0.403127 0.420278 0.103 Uiso 1 1 calc R U . . .
C5 C 0.5248(5) 0.4795(4) 0.3727(3) 0.101(3) Uani 1 1 d . U . . .
H5A H 0.579265 0.497803 0.390393 0.121 Uiso 1 1 calc R U . . .
H5B H 0.481124 0.514751 0.368690 0.121 Uiso 1 1 calc R U . . .
C6 C 0.5378(5) 0.4504(3) 0.3185(3) 0.087(2) Uani 1 1 d . U . . .
H6A H 0.525303 0.483104 0.289329 0.104 Uiso 1 1 calc R U . . .
H6B H 0.597622 0.434672 0.318047 0.104 Uiso 1 1 calc R U . . .
C7 C 0.5337(3) 0.2237(3) 0.2798(2) 0.0606(14) Uani 1 1 d . . . . .
C8 C 0.5977(3) 0.2730(3) 0.2908(2) 0.0601(15) Uani 1 1 d . . . . .
C9 C 0.6297(3) 0.2893(3) 0.2417(2) 0.0614(15) Uani 1 1 d . . . . .
C10 C 0.5872(3) 0.2489(3) 0.2004(2) 0.0592(14) Uani 1 1 d . . . . .
C11 C 0.5284(3) 0.2095(2) 0.2237(2) 0.0568(14) Uani 1 1 d . . . . .
C12 C 0.4872(5) 0.1894(3) 0.3205(3) 0.091(2) Uani 1 1 d . . . . .
H12A H 0.429354 0.177658 0.304406 0.137 Uiso 1 1 calc R U . . .
H12B H 0.483033 0.218324 0.351551 0.137 Uiso 1 1 calc R U . . .
H12C H 0.518638 0.149561 0.332550 0.137 Uiso 1 1 calc R U . . .
C13 C 0.6350(4) 0.2951(4) 0.3458(3) 0.096(3) Uani 1 1 d . . . . .
H13A H 0.684740 0.267748 0.358085 0.144 Uiso 1 1 calc R U . . .
H13B H 0.591439 0.290960 0.371075 0.144 Uiso 1 1 calc R U . . .
H13C H 0.653060 0.340911 0.344055 0.144 Uiso 1 1 calc R U . . .
C14 C 0.7034(3) 0.3354(3) 0.2352(3) 0.088(2) Uani 1 1 d . . . . .
H14A H 0.710292 0.365858 0.265829 0.132 Uiso 1 1 calc R U . . .
H14B H 0.691309 0.360170 0.201561 0.132 Uiso 1 1 calc R U . . .
H14C H 0.756410 0.310122 0.234115 0.132 Uiso 1 1 calc R U . . .
C15 C 0.6150(4) 0.2386(3) 0.1451(3) 0.084(2) Uani 1 1 d . . . . .
H15A H 0.648116 0.197861 0.144657 0.126 Uiso 1 1 calc R U . . .
H15B H 0.650804 0.275476 0.135941 0.126 Uiso 1 1 calc R U . . .
H15C H 0.564150 0.235648 0.118504 0.126 Uiso 1 1 calc R U . . .
C16 C 0.4807(4) 0.1532(3) 0.1952(3) 0.087(2) Uani 1 1 d . . . . .
H16A H 0.459574 0.166435 0.158278 0.130 Uiso 1 1 calc R U . . .
H16B H 0.431879 0.141027 0.214693 0.130 Uiso 1 1 calc R U . . .
H16C H 0.519416 0.115686 0.193970 0.130 Uiso 1 1 calc R U . . .
C17 C 0.4020(4) 0.4485(3) 0.1906(2) 0.0659(15) Uani 1 1 d . . . . .
C18 C 0.3492(3) 0.3994(3) 0.1642(2) 0.0605(14) Uani 1 1 d . . . . .
C19 C 0.3992(4) 0.3641(3) 0.1303(2) 0.0582(13) Uani 1 1 d . . . . .
C20 C 0.4823(4) 0.3921(3) 0.1355(2) 0.0597(14) Uani 1 1 d . . . . .
C21 C 0.4842(4) 0.4443(3) 0.1728(2) 0.0640(15) Uani 1 1 d . . . . .
C22 C 0.3682(5) 0.5016(3) 0.2248(3) 0.094(2) Uani 1 1 d . . . . .
H22A H 0.411460 0.536204 0.231393 0.141 Uiso 1 1 calc R U . . .
H22B H 0.355645 0.482977 0.259423 0.141 Uiso 1 1 calc R U . . .
H22C H 0.315456 0.520070 0.205966 0.141 Uiso 1 1 calc R U . . .
C23 C 0.2539(4) 0.3928(4) 0.1668(3) 0.095(2) Uani 1 1 d . . . . .
H23A H 0.223492 0.426057 0.143647 0.142 Uiso 1 1 calc R U . . .
H23B H 0.241106 0.399011 0.204142 0.142 Uiso 1 1 calc R U . . .
H23C H 0.235099 0.349101 0.154321 0.142 Uiso 1 1 calc R U . . .
C24 C 0.3681(5) 0.3111(3) 0.0909(3) 0.086(2) Uani 1 1 d . . . . .
H24A H 0.360873 0.329165 0.054225 0.129 Uiso 1 1 calc R U . . .
H24B H 0.312871 0.294128 0.100040 0.129 Uiso 1 1 calc R U . . .
H24C H 0.410303 0.275457 0.092749 0.129 Uiso 1 1 calc R U . . .
C25 C 0.5498(5) 0.3812(4) 0.0975(3) 0.091(2) Uani 1 1 d . . . . .
H25A H 0.539775 0.338931 0.079207 0.137 Uiso 1 1 calc R U . . .
H25B H 0.606890 0.381109 0.118042 0.137 Uiso 1 1 calc R U . . .
H25C H 0.546717 0.416362 0.070600 0.137 Uiso 1 1 calc R U . . .
C26 C 0.5573(5) 0.4925(3) 0.1831(3) 0.092(2) Uani 1 1 d . . . . .
H26A H 0.572402 0.509696 0.148602 0.137 Uiso 1 1 calc R U . . .
H26B H 0.607293 0.470412 0.202121 0.137 Uiso 1 1 calc R U . . .
H26C H 0.539651 0.528729 0.205283 0.137 Uiso 1 1 calc R U . . .
C27 C 0.3369(3) 0.3523(2) 0.49965(17) 0.0380(9) Uani 1 1 d . . . . .
C28 C 0.4172(3) 0.3701(3) 0.5241(2) 0.0524(12) Uani 1 1 d . . . . .
H28 H 0.422227 0.408668 0.545610 0.063 Uiso 1 1 calc R U . . .
C29 C 0.4913(3) 0.3336(4) 0.5184(2) 0.0723(17) Uani 1 1 d . . . . .
H29 H 0.545020 0.347219 0.536256 0.087 Uiso 1 1 calc R U . . .
C30 C 0.4867(4) 0.2782(4) 0.4872(3) 0.0745(18) Uani 1 1 d . . . . .
H30 H 0.537111 0.253625 0.482954 0.089 Uiso 1 1 calc R U . . .
C31 C 0.4086(4) 0.2588(3) 0.4621(2) 0.0641(15) Uani 1 1 d . . . . .
H31 H 0.404560 0.220340 0.440523 0.077 Uiso 1 1 calc R U . . .
C32 C 0.3355(3) 0.2952(2) 0.46818(19) 0.0491(11) Uani 1 1 d . . . . .
H32 H 0.282089 0.280798 0.450268 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2491(3) 0.4422(2) 0.55469(18) 0.0410(10) Uani 1 1 d . . . . .
C34 C 0.2081(3) 0.5032(2) 0.5546(2) 0.0550(12) Uani 1 1 d . . . . .
H34 H 0.182764 0.520680 0.521321 0.066 Uiso 1 1 calc R U . . .
C35 C 0.2034(4) 0.5390(3) 0.6019(3) 0.0690(16) Uani 1 1 d . . . . .
H35 H 0.176203 0.580654 0.600072 0.083 Uiso 1 1 calc R U . . .
C36 C 0.2372(4) 0.5149(3) 0.6506(2) 0.0636(16) Uani 1 1 d . . . . .
H36 H 0.233553 0.539596 0.682569 0.076 Uiso 1 1 calc R U . . .
C37 C 0.2763(3) 0.4552(3) 0.6530(2) 0.0555(13) Uani 1 1 d . . . . .
H37 H 0.299836 0.438122 0.686916 0.067 Uiso 1 1 calc R U . . .
C38 C 0.2818(3) 0.4193(2) 0.60604(18) 0.0442(10) Uani 1 1 d . . . . .
H38 H 0.308728 0.377519 0.608780 0.053 Uiso 1 1 calc R U . . .
B B 0.250000 0.3976(3) 0.500000 0.0361(14) Uani 1 2 d S T P . .
N1 N 0.3334(2) 0.27852(19) 0.24512(19) 0.0545(11) Uani 1 1 d . . . . .
O1 O 0.4777(2) 0.39652(16) 0.31200(14) 0.0550(9) Uani 1 1 d . . . . .
Gd1 Gd 0.46614(2) 0.33242(2) 0.23041(2) 0.04386(8) 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 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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
C2 C1 N1 124.5(5) 7 .
C2 C1 H1 117.8 7 .
N1 C1 H1 117.8 . .
C1 C2 N1 124.1(5) 7 .
C1 C2 H2 118.0 7 .
N1 C2 H2 118.0 . .
O1 C3 C4 105.0(4) . .
O1 C3 H3A 110.7 . .
C4 C3 H3A 110.7 . .
O1 C3 H3B 110.7 . .
C4 C3 H3B 110.7 . .
H3A C3 H3B 108.8 . .
C5 C4 C3 105.2(5) . .
C5 C4 H4A 110.7 . .
C3 C4 H4A 110.7 . .
C5 C4 H4B 110.7 . .
C3 C4 H4B 110.7 . .
H4A C4 H4B 108.8 . .
C4 C5 C6 105.4(6) . .
C4 C5 H5A 110.7 . .
C6 C5 H5A 110.7 . .
C4 C5 H5B 110.7 . .
C6 C5 H5B 110.7 . .
H5A C5 H5B 108.8 . .
O1 C6 C5 104.5(5) . .
O1 C6 H6A 110.9 . .
C5 C6 H6A 110.9 . .
O1 C6 H6B 110.9 . .
C5 C6 H6B 110.9 . .
H6A C6 H6B 108.9 . .
C11 C7 C8 107.3(5) . .
C11 C7 C12 126.5(6) . .
C8 C7 C12 125.9(6) . .
C11 C7 Gd1 75.0(3) . .
C8 C7 Gd1 74.9(3) . .
C12 C7 Gd1 120.2(4) . .
C9 C8 C7 107.9(5) . .
C9 C8 C13 125.6(5) . .
C7 C8 C13 125.7(6) . .
C9 C8 Gd1 74.4(3) . .
C7 C8 Gd1 74.5(3) . .
C13 C8 Gd1 124.9(4) . .
C8 C9 C10 107.9(5) . .
C8 C9 C14 125.9(5) . .
C10 C9 C14 125.8(6) . .
C8 C9 Gd1 75.3(3) . .
C10 C9 Gd1 75.5(3) . .
C14 C9 Gd1 120.9(4) . .
C11 C10 C9 108.1(5) . .
C11 C10 C15 124.7(5) . .
C9 C10 C15 125.7(5) . .
C11 C10 Gd1 74.8(3) . .
C9 C10 Gd1 73.9(3) . .
C15 C10 Gd1 128.3(4) . .
C10 C11 C7 108.7(5) . .
C10 C11 C16 124.0(6) . .
C7 C11 C16 126.4(6) . .
C10 C11 Gd1 75.4(3) . .
C7 C11 Gd1 74.5(3) . .
C16 C11 Gd1 124.9(3) . .
C7 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C7 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C21 C17 C18 108.6(5) . .
C21 C17 C22 127.5(6) . .
C18 C17 C22 123.2(6) . .
C21 C17 Gd1 75.5(3) . .
C18 C17 Gd1 74.2(3) . .
C22 C17 Gd1 123.9(4) . .
C19 C18 C17 107.8(5) . .
C19 C18 C23 126.5(6) . .
C17 C18 C23 125.2(5) . .
C19 C18 Gd1 73.9(3) . .
C17 C18 Gd1 75.6(3) . .
C23 C18 Gd1 122.5(4) . .
C18 C19 C20 107.6(5) . .
C18 C19 C24 126.6(5) . .
C20 C19 C24 125.5(5) . .
C18 C19 Gd1 75.7(3) . .
C20 C19 Gd1 75.4(3) . .
C24 C19 Gd1 120.0(4) . .
C21 C20 C19 108.7(5) . .
C21 C20 C25 123.9(6) . .
C19 C20 C25 125.6(5) . .
C21 C20 Gd1 76.2(3) . .
C19 C20 Gd1 74.1(3) . .
C25 C20 Gd1 128.4(4) . .
C17 C21 C20 107.3(5) . .
C17 C21 C26 127.5(5) . .
C20 C21 C26 124.5(5) . .
C17 C21 Gd1 74.6(3) . .
C20 C21 Gd1 73.6(3) . .
C26 C21 Gd1 125.1(5) . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C18 C23 H23A 109.5 . .
C18 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C18 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C19 C24 H24A 109.5 . .
C19 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C19 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C32 115.0(4) . .
C28 C27 B 124.1(4) . .
C32 C27 B 120.5(4) . .
C27 C28 C29 122.5(5) . .
C27 C28 H28 118.7 . .
C29 C28 H28 118.7 . .
C30 C29 C28 120.4(5) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C31 119.1(5) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
C30 C31 C32 120.1(6) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C31 C32 C27 122.8(5) . .
C31 C32 H32 118.6 . .
C27 C32 H32 118.6 . .
C34 C33 C38 114.8(4) . .
C34 C33 B 122.5(4) . .
C38 C33 B 122.4(4) . .
C35 C34 C33 122.1(5) . .
C35 C34 H34 119.0 . .
C33 C34 H34 119.0 . .
C36 C35 C34 120.8(5) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C37 C36 C35 119.6(5) . .
C37 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C36 C37 C38 120.1(5) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C37 C38 C33 122.7(5) . .
C37 C38 H38 118.7 . .
C33 C38 H38 118.7 . .
C33 B C33 112.5(5) . 2_556
C33 B C27 113.4(2) . .
C33 B C27 103.1(2) 2_556 .
C33 B C27 103.1(2) . 2_556
C33 B C27 113.4(2) 2_556 2_556
C27 B C27 111.6(5) . 2_556
C2 N1 C1 111.4(4) . .
C2 N1 Gd1 125.3(3) . .
C1 N1 Gd1 123.0(4) . .
C3 O1 C6 108.4(4) . .
C3 O1 Gd1 131.1(3) . .
C6 O1 Gd1 119.8(3) . .
O1 Gd1 N1 96.19(13) . .
O1 Gd1 C19 129.88(15) . .
N1 Gd1 C19 89.67(17) . .
O1 Gd1 C9 96.00(14) . .
N1 Gd1 C9 131.24(17) . .
C19 Gd1 C9 116.67(18) . .
O1 Gd1 C20 119.27(14) . .
N1 Gd1 C20 120.16(17) . .
C19 Gd1 C20 30.50(16) . .
C9 Gd1 C20 93.56(18) . .
O1 Gd1 C7 94.14(15) . .
N1 Gd1 C7 81.76(15) . .
C19 Gd1 C7 135.89(17) . .
C9 Gd1 C7 50.37(18) . .
C20 Gd1 C7 134.67(16) . .
O1 Gd1 C18 102.97(15) . .
N1 Gd1 C18 77.62(16) . .
C19 Gd1 C18 30.41(16) . .
C9 Gd1 C18 143.51(18) . .
C20 Gd1 C18 49.96(16) . .
C7 Gd1 C18 154.40(17) . .
O1 Gd1 C8 77.90(14) . .
N1 Gd1 C8 109.13(17) . .
C19 Gd1 C8 145.56(17) . .
C9 Gd1 C8 30.28(18) . .
C20 Gd1 C8 123.60(17) . .
C7 Gd1 C8 30.64(16) . .
C18 Gd1 C8 173.14(18) . .
O1 Gd1 C11 124.16(15) . .
N1 Gd1 C11 84.72(15) . .
C19 Gd1 C11 105.91(17) . .
C9 Gd1 C11 50.08(15) . .
C20 Gd1 C11 107.29(17) . .
C7 Gd1 C11 30.48(17) . .
C18 Gd1 C11 131.14(17) . .
C8 Gd1 C11 50.19(15) . .
O1 Gd1 C10 125.64(14) . .
N1 Gd1 C10 113.14(15) . .
C19 Gd1 C10 96.32(17) . .
C9 Gd1 C10 30.62(14) . .
C20 Gd1 C10 84.76(18) . .
C7 Gd1 C10 50.02(18) . .
C18 Gd1 C10 126.73(17) . .
C8 Gd1 C10 50.10(16) . .
C11 Gd1 C10 29.83(17) . .
O1 Gd1 C17 79.95(16) . .
N1 Gd1 C17 99.38(16) . .
C19 Gd1 C17 50.05(17) . .
C9 Gd1 C17 129.22(19) . .
C20 Gd1 C17 49.58(16) . .
C7 Gd1 C17 174.06(18) . .
C18 Gd1 C17 30.26(17) . .
C8 Gd1 C17 145.40(18) . .
C11 Gd1 C17 155.20(18) . .
C10 Gd1 C17 133.52(18) . .
O1 Gd1 C21 89.21(14) . .
N1 Gd1 C21 126.93(16) . .
C19 Gd1 C21 50.23(17) . .
C9 Gd1 C21 100.25(19) . .
C20 Gd1 C21 30.17(15) . .
C7 Gd1 C21 150.61(17) . .
C18 Gd1 C21 49.92(17) . .
C8 Gd1 C21 123.56(18) . .
C11 Gd1 C21 133.34(17) . .
C10 Gd1 C21 105.48(18) . .
C17 Gd1 C21 29.91(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.358(7) 7
C1 N1 1.362(6) .
C1 H1 0.9500 .
C2 N1 1.361(7) .
C2 H2 0.9500 .
C3 O1 1.441(6) .
C3 C4 1.504(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.382(9) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.510(8) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 O1 1.445(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C11 1.420(8) .
C7 C8 1.427(7) .
C7 C12 1.484(9) .
C7 Gd1 2.698(6) .
C8 C9 1.409(8) .
C8 C13 1.498(8) .
C8 Gd1 2.703(5) .
C9 C10 1.427(7) .
C9 C14 1.510(8) .
C9 Gd1 2.691(5) .
C10 C11 1.394(8) .
C10 C15 1.504(8) .
C10 Gd1 2.712(5) .
C11 C16 1.506(7) .
C11 Gd1 2.704(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C21 1.406(8) .
C17 C18 1.415(8) .
C17 C22 1.510(7) .
C17 Gd1 2.718(6) .
C18 C19 1.411(7) .
C18 C23 1.504(7) .
C18 Gd1 2.700(5) .
C19 C20 1.413(8) .
C19 C24 1.506(8) .
C19 Gd1 2.678(5) .
C20 C21 1.412(7) .
C20 C25 1.508(8) .
C20 Gd1 2.695(6) .
C21 C26 1.510(8) .
C21 Gd1 2.729(6) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.386(6) .
C27 C32 1.404(6) .
C27 B 1.644(6) .
C28 C29 1.398(7) .
C28 H28 0.9500 .
C29 C30 1.369(9) .
C29 H29 0.9500 .
C30 C31 1.370(9) .
C30 H30 0.9500 .
C31 C32 1.385(7) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.399(6) .
C33 C38 1.406(6) .
C33 B 1.640(6) .
C34 C35 1.394(7) .
C34 H34 0.9500 .
C35 C36 1.361(8) .
C35 H35 0.9500 .
C36 C37 1.361(8) .
C36 H36 0.9500 .
C37 C38 1.392(7) .
C37 H37 0.9500 .
C38 H38 0.9500 .
N1 Gd1 2.412(4) .
O1 Gd1 2.407(3) .
