#------------------------------------------------------------------------------
#$Date: 2020-02-21 01:47:38 +0200 (Fri, 21 Feb 2020) $
#$Revision: 248337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134216.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_4134216
loop_
_publ_author_name
'Bar, Arun K.'
'Heras Ojea, María José'
'Tang, Jinkui'
'Layfield, Richard A.'
_publ_section_title
;
 Coupling of Nitric Oxide and Release of Nitrous Oxide from
 Rare-Earth-Dinitrosyliron Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13571
_journal_year                    2020
_chemical_formula_moiety         'C49 H71 Fe Gd N2 O'
_chemical_formula_sum            'C49 H71 Fe Gd N2 O'
_chemical_formula_weight         917.17
_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   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 97.357(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1089(10)
_cell_length_b                   23.798(2)
_cell_length_c                   10.2583(9)
_cell_measurement_reflns_used    1500
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.2540
_cell_measurement_theta_min      3.5020
_cell_volume                     4626.6(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.1296
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8109
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.234
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       plate
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.965
_exptl_transmission_factor_min   0.734
_refine_diff_density_max         2.158
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0759
_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)+(0.0513P)²+18.6599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3293
_reflns_number_total             4691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13571_si_009.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4134216
_shelx_shelxl_version_number     2017/1
_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_min   0.719
_shelx_estimated_absorpt_t_max   0.965
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
Gd1 Gd 0.500000 0.17867(3) 0.750000 0.0294(2) Uani 1 2 d S T P B .
Fe1 Fe 0.500000 0.33913(7) 0.750000 0.0266(4) Uani 1 2 d S T P . .
O1 O 0.500000 0.2646(4) 0.750000 0.051(3) Uani 1 2 d S T P . .
N1 N 0.5710(3) 0.3958(3) 0.7057(6) 0.0276(16) Uani 1 1 d . . . . .
C4 C 0.6399(4) 0.3775(3) 0.6796(8) 0.0266(18) Uani 1 1 d . . . . .
C14 C 0.6058(4) 0.1834(4) 0.9484(8) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.6980(4) 0.3871(4) 0.7789(8) 0.0318(19) Uani 1 1 d . . . . .
C21 C 0.6375(4) 0.1756(4) 0.8330(9) 0.035(2) Uani 1 1 d . . . . .
C5 C 0.6484(4) 0.3483(4) 0.5661(9) 0.033(2) Uani 1 1 d . . . . .
C15 C 0.5699(5) 0.1334(4) 0.9704(9) 0.044(2) Uani 1 1 d . . . . .
C11 C 0.6912(4) 0.4197(4) 0.9041(8) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.646665 0.440646 0.891512 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6222(4) 0.1211(4) 0.7883(9) 0.039(2) Uani 1 1 d . . . . .
C8 C 0.7627(4) 0.3654(4) 0.7576(9) 0.037(2) Uani 1 1 d . . . . .
H8 H 0.801159 0.370512 0.821723 0.044 Uiso 1 1 calc R U . . .
C32 C 0.5570(4) 0.4508(4) 0.7006(8) 0.0290(19) Uani 1 1 d . . . . .
C7 C 0.7723(4) 0.3362(4) 0.6443(9) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.816429 0.322088 0.632252 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7151(4) 0.3285(4) 0.5503(8) 0.037(2) Uani 1 1 d . . . . .
H6 H 0.721305 0.309446 0.473443 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5811(5) 0.0944(4) 0.8711(11) 0.053(3) Uani 1 1 d . . . . .
C23 C 0.5879(5) 0.3399(4) 0.4544(8) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.545623 0.351723 0.491957 0.049 Uiso 1 1 calc R U . A 1
C31 C 0.6065(4) 0.4907(4) 0.6382(9) 0.042(2) Uani 1 1 d . . . . .
H31A H 0.589442 0.528557 0.641980 0.063 Uiso 1 1 calc R U . . .
H31B H 0.653094 0.488296 0.685490 0.063 Uiso 1 1 calc R U . . .
H31C H 0.607793 0.480231 0.548194 0.063 Uiso 1 1 calc R U . . .
C22 C 0.6823(5) 0.2179(5) 0.7724(12) 0.068(4) Uani 1 1 d . . . . .
H22A H 0.684292 0.252118 0.822199 0.101 Uiso 1 1 calc R U . . .
H22B H 0.729114 0.203148 0.772960 0.101 Uiso 1 1 calc R U . . .
H22C H 0.662101 0.225261 0.683521 0.101 Uiso 1 1 calc R U . . .
C30 C 0.500000 0.4762(5) 0.750000 0.032(3) Uani 1 2 d S T P . .
H30 H 0.499997 0.515281 0.749997 0.039 Uiso 1 2 calc R U P . .
C19 C 0.6495(6) 0.0940(6) 0.6734(12) 0.084(5) Uani 1 1 d . . . . .
H19A H 0.676680 0.120810 0.631150 0.127 Uiso 1 1 calc R U . . .
H19B H 0.678825 0.062620 0.703180 0.127 Uiso 1 1 calc R U . . .
H19C H 0.610560 0.081251 0.612192 0.127 Uiso 1 1 calc R U . . .
C13 C 0.6121(6) 0.2344(5) 1.0325(12) 0.080(4) Uani 1 1 d . . . . .
H13A H 0.639515 0.262251 0.994033 0.120 Uiso 1 1 calc R U . . .
H13B H 0.565915 0.249141 1.039254 0.120 Uiso 1 1 calc R U . . .
H13C H 0.634901 0.224847 1.118438 0.120 Uiso 1 1 calc R U . . .
C24 C 0.5757(6) 0.2771(5) 0.4237(13) 0.085(4) Uani 1 1 d . . . . .
H24A H 0.566548 0.257735 0.501943 0.127 Uiso 1 1 calc R U . . .
H24B H 0.535982 0.272820 0.357028 0.127 Uiso 1 1 calc R U . . .
H24C H 0.616956 0.261458 0.393107 0.127 Uiso 1 1 calc R U . . .
C10 C 0.6890(5) 0.3794(5) 1.0185(9) 0.062(3) Uani 1 1 d . . . . .
H10A H 0.684744 0.400406 1.096984 0.093 Uiso 1 1 calc R U . . .
H10B H 0.649305 0.354704 1.000062 0.093 Uiso 1 1 calc R U . . .
H10C H 0.731727 0.357724 1.030630 0.093 Uiso 1 1 calc R U . . .
C12 C 0.7519(5) 0.4619(5) 0.9369(11) 0.067(3) Uani 1 1 d . . . . .
H12A H 0.753126 0.487260 0.864527 0.100 Uiso 1 1 calc R U . . .
H12B H 0.744657 0.482753 1.014164 0.100 Uiso 1 1 calc R U . . .
H12C H 0.795865 0.441943 0.952616 0.100 Uiso 1 1 calc R U . . .
C1A C 0.5536(16) 0.0359(16) 0.909(3) 0.058(3) Uani 0.3958 1 d . . P B 1
H1A1 H 0.524287 0.040387 0.978031 0.087 Uiso 0.3958 1 calc R U P B 1
H1A2 H 0.526550 0.019144 0.833976 0.087 Uiso 0.3958 1 calc R U P B 1
H1A3 H 0.592889 0.012146 0.939633 0.087 Uiso 0.3958 1 calc R U P B 1
C2A C 0.5368(16) 0.1408(12) 1.102(3) 0.058(3) Uani 0.3958 1 d . . P C 1
H2A1 H 0.511845 0.107240 1.119536 0.087 Uiso 0.3958 1 calc R U P C 1
H2A2 H 0.573665 0.147743 1.172774 0.087 Uiso 0.3958 1 calc R U P C 1
H2A3 H 0.504688 0.172026 1.093535 0.087 Uiso 0.3958 1 calc R U P C 1
C3A C 0.6027(16) 0.3910(12) 0.354(3) 0.058(3) Uani 0.3958 1 d . . P D 1
H3A1 H 0.567540 0.390197 0.278639 0.087 Uiso 0.3958 1 calc R U P D 1
H3A2 H 0.600677 0.426349 0.398670 0.087 Uiso 0.3958 1 calc R U P D 1
H3A3 H 0.648592 0.386294 0.327133 0.087 Uiso 0.3958 1 calc R U P D 1
C1B C 0.5693(10) 0.0309(10) 0.8533(18) 0.058(3) Uani 0.6042 1 d . . P B 2
H1B1 H 0.540033 0.017603 0.916265 0.087 Uiso 0.6042 1 calc R U P B 2
H1B2 H 0.546474 0.023514 0.766064 0.087 Uiso 0.6042 1 calc R U P B 2
H1B3 H 0.613908 0.011869 0.866433 0.087 Uiso 0.6042 1 calc R U P B 2
C2B C 0.5321(10) 0.1131(8) 1.084(2) 0.058(3) Uani 0.6042 1 d . . P C 2
H2B1 H 0.513428 0.076152 1.064458 0.087 Uiso 0.6042 1 calc R U P C 2
H2B2 H 0.564817 0.111990 1.162905 0.087 Uiso 0.6042 1 calc R U P C 2
H2B3 H 0.494195 0.138380 1.095234 0.087 Uiso 0.6042 1 calc R U P C 2
C3B C 0.6009(10) 0.3628(8) 0.328(2) 0.058(3) Uani 0.6042 1 d . . P D 2
H3B1 H 0.560670 0.355811 0.263653 0.087 Uiso 0.6042 1 calc R U P D 2
H3B2 H 0.608670 0.402589 0.336045 0.087 Uiso 0.6042 1 calc R U P D 2
H3B3 H 0.641756 0.345190 0.300504 0.087 Uiso 0.6042 1 calc R U P D 2
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'
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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
O1 Gd1 C21 91.56(19) . . ?
O1 Gd1 C21 91.56(19) . 2_656 ?
C21 Gd1 C21 176.9(4) . 2_656 ?
O1 Gd1 C14 87.6(2) . . ?
C21 Gd1 C14 30.6(3) . . ?
C21 Gd1 C14 149.6(3) 2_656 . ?
O1 Gd1 C14 87.6(2) . 2_656 ?
C21 Gd1 C14 149.6(3) . 2_656 ?
C21 Gd1 C14 30.6(3) 2_656 2_656 ?
C14 Gd1 C14 175.1(4) . 2_656 ?
O1 Gd1 C20 120.6(2) . 2_656 ?
C21 Gd1 C20 146.8(3) . 2_656 ?
C21 Gd1 C20 30.2(3) 2_656 2_656 ?
C14 Gd1 C20 133.5(3) . 2_656 ?
C14 Gd1 C20 49.8(3) 2_656 2_656 ?
O1 Gd1 C20 120.6(2) . . ?
C21 Gd1 C20 30.2(3) . . ?
C21 Gd1 C20 146.8(3) 2_656 . ?
C14 Gd1 C20 49.8(3) . . ?
C14 Gd1 C20 133.5(3) 2_656 . ?
C20 Gd1 C20 118.9(4) 2_656 . ?
O1 Gd1 C15 113.5(2) . 2_656 ?
C21 Gd1 C15 128.4(3) . 2_656 ?
C21 Gd1 C15 50.0(3) 2_656 2_656 ?
C14 Gd1 C15 153.8(3) . 2_656 ?
C14 Gd1 C15 30.3(3) 2_656 2_656 ?
C20 Gd1 C15 49.3(3) 2_656 2_656 ?
C20 Gd1 C15 104.3(3) . 2_656 ?
O1 Gd1 C15 113.5(2) . . ?
C21 Gd1 C15 50.0(3) . . ?
C21 Gd1 C15 128.4(3) 2_656 . ?
C14 Gd1 C15 30.3(3) . . ?
C14 Gd1 C15 153.8(3) 2_656 . ?
C20 Gd1 C15 104.3(3) 2_656 . ?
C20 Gd1 C15 49.3(3) . . ?
C15 Gd1 C15 133.0(5) 2_656 . ?
O1 Gd1 C17 137.2(2) . . ?
C21 Gd1 C17 49.8(3) . . ?
C21 Gd1 C17 127.2(3) 2_656 . ?
C14 Gd1 C17 50.0(3) . . ?
C14 Gd1 C17 134.8(3) 2_656 . ?
C20 Gd1 C17 97.1(3) 2_656 . ?
C20 Gd1 C17 29.5(3) . . ?
C15 Gd1 C17 106.2(3) 2_656 . ?
C15 Gd1 C17 30.2(3) . . ?
O1 Gd1 C17 137.2(2) . 2_656 ?
C21 Gd1 C17 127.2(3) . 2_656 ?
C21 Gd1 C17 49.8(3) 2_656 2_656 ?
C14 Gd1 C17 134.8(3) . 2_656 ?
C14 Gd1 C17 50.0(3) 2_656 2_656 ?
C20 Gd1 C17 29.5(3) 2_656 2_656 ?
C20 Gd1 C17 97.1(3) . 2_656 ?
C15 Gd1 C17 30.2(3) 2_656 2_656 ?
C15 Gd1 C17 106.2(3) . 2_656 ?
C17 Gd1 C17 85.6(4) . 2_656 ?
O1 Fe1 N1 132.25(19) . 2_656 ?
O1 Fe1 N1 132.25(19) . . ?
N1 Fe1 N1 95.5(4) 2_656 . ?
Fe1 O1 Gd1 180.0 . . ?
C32 N1 C4 118.2(7) . . ?
C32 N1 Fe1 122.0(5) . . ?
C4 N1 Fe1 119.8(5) . . ?
C5 C4 C9 121.2(7) . . ?
C5 C4 N1 121.0(7) . . ?
C9 C4 N1 117.6(7) . . ?
C15 C14 C21 107.1(8) . . ?
C15 C14 C13 127.1(10) . . ?
C21 C14 C13 125.7(10) . . ?
C15 C14 Gd1 75.5(5) . . ?
C21 C14 Gd1 73.7(4) . . ?
C13 C14 Gd1 118.2(6) . . ?
C8 C9 C4 117.2(8) . . ?
C8 C9 C11 119.9(7) . . ?
C4 C9 C11 122.9(7) . . ?
C20 C21 C14 107.7(8) . . ?
C20 C21 C22 126.3(9) . . ?
C14 C21 C22 125.9(9) . . ?
C20 C21 Gd1 76.4(4) . . ?
C14 C21 Gd1 75.6(4) . . ?
C22 C21 Gd1 116.2(6) . . ?
C4 C5 C6 118.5(8) . . ?
C4 C5 C23 122.5(7) . . ?
C6 C5 C23 118.9(8) . . ?
C14 C15 C17 108.6(9) . . ?
C14 C15 C2B 132.8(12) . . ?
C17 C15 C2B 118.1(12) . . ?
C14 C15 C2A 107.5(13) . . ?
C17 C15 C2A 143.7(13) . . ?
C14 C15 Gd1 74.2(5) . . ?
C17 C15 Gd1 76.3(5) . . ?
C2B C15 Gd1 122.3(8) . . ?
C2A C15 Gd1 117.7(12) . . ?
C10 C11 C9 110.2(8) . . ?
C10 C11 C12 109.7(8) . . ?
C9 C11 C12 111.9(7) . . ?
C10 C11 H11 108.3 . . ?
C9 C11 H11 108.3 . . ?
C12 C11 H11 108.3 . . ?
C17 C20 C21 109.7(9) . . ?
C17 C20 C19 124.7(10) . . ?
C21 C20 C19 125.5(10) . . ?
C17 C20 Gd1 76.8(5) . . ?
C21 C20 Gd1 73.4(5) . . ?
C19 C20 Gd1 119.2(6) . . ?
C9 C8 C7 122.5(8) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
N1 C32 C30 124.9(8) . . ?
N1 C32 C31 119.4(7) . . ?
C30 C32 C31 115.7(8) . . ?
C6 C7 C8 118.4(8) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C7 C6 C5 122.2(8) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C20 C17 C15 106.9(9) . . ?
C20 C17 C1B 117.7(12) . . ?
C15 C17 C1B 134.3(12) . . ?
C20 C17 C1A 143.4(17) . . ?
C15 C17 C1A 108.6(16) . . ?
C20 C17 Gd1 73.6(5) . . ?
C15 C17 Gd1 73.5(5) . . ?
C1B C17 Gd1 127.0(9) . . ?
C1A C17 Gd1 125.5(12) . . ?
C3B C23 C5 114.8(10) . . ?
C3B C23 C24 102.7(11) . . ?
C5 C23 C24 111.1(8) . . ?
C5 C23 C3A 101.4(12) . . ?
C24 C23 C3A 128.8(15) . . ?
C5 C23 H23 104.4 . . ?
C24 C23 H23 104.4 . . ?
C3A C23 H23 104.4 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C30 C32 128.7(11) 2_656 . ?
C32 C30 H30 115.6 2_656 . ?
C32 C30 H30 115.6 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C1A H1A1 109.5 . . ?
C17 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C17 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C15 C2A H2A1 109.5 . . ?
C15 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C15 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C23 C3A H3A1 109.5 . . ?
C23 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C23 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C17 C1B H1B1 109.5 . . ?
C17 C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C17 C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C15 C2B H2B1 109.5 . . ?
C15 C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C15 C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C23 C3B H3B1 109.5 . . ?
C23 C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C23 C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.044(9) . ?
Gd1 C21 2.656(7) . ?
Gd1 C21 2.656(7) 2_656 ?
Gd1 C14 2.681(7) . ?
Gd1 C14 2.681(7) 2_656 ?
Gd1 C20 2.693(8) 2_656 ?
Gd1 C20 2.693(8) . ?
Gd1 C15 2.698(8) 2_656 ?
Gd1 C15 2.698(8) . ?
Gd1 C17 2.734(9) . ?
Gd1 C17 2.734(9) 2_656 ?
Fe1 O1 1.774(9) . ?
Fe1 N1 2.007(7) 2_656 ?
Fe1 N1 2.007(7) . ?
N1 C32 1.335(10) . ?
N1 C4 1.444(9) . ?
C4 C5 1.382(11) . ?
C4 C9 1.425(10) . ?
C14 C15 1.406(12) . ?
C14 C21 1.410(12) . ?
C14 C13 1.484(13) . ?
C9 C8 1.383(10) . ?
C9 C11 1.520(12) . ?
C21 C20 1.394(12) . ?
C21 C22 1.505(12) . ?
C5 C6 1.388(11) . ?
C5 C23 1.533(12) . ?
C15 C17 1.414(14) . ?
C15 C2B 1.52(2) . ?
C15 C2A 1.57(4) . ?
C11 C10 1.519(12) . ?
C11 C12 1.539(12) . ?
C11 H11 0.9800 . ?
C20 C17 1.384(13) . ?
C20 C19 1.494(13) . ?
C8 C7 1.386(12) . ?
C8 H8 0.9300 . ?
C32 C30 1.396(9) . ?
C32 C31 1.536(11) . ?
C7 C6 1.374(12) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C17 C1B 1.54(2) . ?
C17 C1A 1.56(3) . ?
C23 C3B 1.46(2) . ?
C23 C24 1.539(14) . ?
C23 C3A 1.64(3) . ?
C23 H23 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C30 H30 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
C2B H2B1 0.9600 . ?
C2B H2B2 0.9600 . ?
C2B H2B3 0.9600 . ?
C3B H3B1 0.9600 . ?
C3B H3B2 0.9600 . ?
C3B H3B3 0.9600 . ?
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
C32 N1 C4 C5 -110.2(9) . . . . ?
Fe1 N1 C4 C5 70.5(9) . . . . ?
C32 N1 C4 C9 74.0(10) . . . . ?
Fe1 N1 C4 C9 -105.3(7) . . . . ?
C5 C4 C9 C8 -1.0(12) . . . . ?
N1 C4 C9 C8 174.9(7) . . . . ?
C5 C4 C9 C11 179.1(8) . . . . ?
N1 C4 C9 C11 -5.0(12) . . . . ?
C15 C14 C21 C20 -1.5(9) . . . . ?
C13 C14 C21 C20 176.3(8) . . . . ?
Gd1 C14 C21 C20 -70.3(5) . . . . ?
C15 C14 C21 C22 -179.1(8) . . . . ?
C13 C14 C21 C22 -1.2(13) . . . . ?
Gd1 C14 C21 C22 112.2(8) . . . . ?
C15 C14 C21 Gd1 68.8(6) . . . . ?
C13 C14 C21 Gd1 -113.4(8) . . . . ?
C9 C4 C5 C6 -0.2(12) . . . . ?
N1 C4 C5 C6 -175.9(7) . . . . ?
C9 C4 C5 C23 -176.7(8) . . . . ?
N1 C4 C5 C23 7.6(12) . . . . ?
C21 C14 C15 C17 1.7(9) . . . . ?
C13 C14 C15 C17 -176.1(8) . . . . ?
Gd1 C14 C15 C17 69.2(6) . . . . ?
C21 C14 C15 C2B 172.9(12) . . . . ?
C13 C14 C15 C2B -5.0(17) . . . . ?
Gd1 C14 C15 C2B -119.6(13) . . . . ?
C21 C14 C15 C2A 177.8(12) . . . . ?
C13 C14 C15 C2A 0.0(16) . . . . ?
Gd1 C14 C15 C2A -114.6(12) . . . . ?
C21 C14 C15 Gd1 -67.5(5) . . . . ?
C13 C14 C15 Gd1 114.7(9) . . . . ?
C8 C9 C11 C10 -77.7(10) . . . . ?
C4 C9 C11 C10 102.2(10) . . . . ?
C8 C9 C11 C12 44.6(12) . . . . ?
C4 C9 C11 C12 -135.5(9) . . . . ?
C14 C21 C20 C17 0.8(9) . . . . ?
C22 C21 C20 C17 178.3(8) . . . . ?
Gd1 C21 C20 C17 -69.0(6) . . . . ?
C14 C21 C20 C19 -175.8(8) . . . . ?
C22 C21 C20 C19 1.7(14) . . . . ?
Gd1 C21 C20 C19 114.4(9) . . . . ?
C14 C21 C20 Gd1 69.8(5) . . . . ?
C22 C21 C20 Gd1 -112.7(8) . . . . ?
C4 C9 C8 C7 1.2(13) . . . . ?
C11 C9 C8 C7 -178.9(9) . . . . ?
C4 N1 C32 C30 -165.4(6) . . . . ?
Fe1 N1 C32 C30 13.8(10) . . . . ?
C4 N1 C32 C31 13.7(11) . . . . ?
Fe1 N1 C32 C31 -167.0(5) . . . . ?
C9 C8 C7 C6 -0.3(14) . . . . ?
C8 C7 C6 C5 -0.9(14) . . . . ?
C4 C5 C6 C7 1.2(13) . . . . ?
C23 C5 C6 C7 177.8(8) . . . . ?
C21 C20 C17 C15 0.2(10) . . . . ?
C19 C20 C17 C15 176.9(8) . . . . ?
Gd1 C20 C17 C15 -66.5(6) . . . . ?
C21 C20 C17 C1B -169.6(10) . . . . ?
C19 C20 C17 C1B 7.1(15) . . . . ?
Gd1 C20 C17 C1B 123.7(10) . . . . ?
C21 C20 C17 C1A -165(2) . . . . ?
C19 C20 C17 C1A 12(3) . . . . ?
Gd1 C20 C17 C1A 128(2) . . . . ?
C21 C20 C17 Gd1 66.8(6) . . . . ?
C19 C20 C17 Gd1 -116.6(9) . . . . ?
C14 C15 C17 C20 -1.2(10) . . . . ?
C2B C15 C17 C20 -173.9(10) . . . . ?
C2A C15 C17 C20 -175(2) . . . . ?
Gd1 C15 C17 C20 66.6(6) . . . . ?
C14 C15 C17 C1B 166.2(13) . . . . ?
C2B C15 C17 C1B -6.5(19) . . . . ?
Gd1 C15 C17 C1B -126.1(14) . . . . ?
C14 C15 C17 C1A 169.6(14) . . . . ?
C2A C15 C17 C1A -4(3) . . . . ?
Gd1 C15 C17 C1A -122.7(13) . . . . ?
C14 C15 C17 Gd1 -67.8(6) . . . . ?
C2B C15 C17 Gd1 119.5(10) . . . . ?
C2A C15 C17 Gd1 118(2) . . . . ?
C4 C5 C23 C3B 120.4(12) . . . . ?
C6 C5 C23 C3B -56.1(14) . . . . ?
C4 C5 C23 C24 -123.6(10) . . . . ?
C6 C5 C23 C24 59.9(12) . . . . ?
C4 C5 C23 C3A 96.7(16) . . . . ?
C6 C5 C23 C3A -79.8(16) . . . . ?
N1 C32 C30 C32 -8.0(6) . . . 2_656 ?
C31 C32 C30 C32 172.9(7) . . . 2_656 ?
