#------------------------------------------------------------------------------
#$Date: 2017-05-05 00:36:24 +0300 (Fri, 05 May 2017) $
#$Revision: 196118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/51/4345196.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_4345196
loop_
_publ_author_name
'Schmidt, Sebastian F. M.'
'Koo, Changhyun'
'Mereacre, Valeriu'
'Park, Jaena'
'Heermann, Dieter W.'
'Kataev, Vladislav'
'Anson, Christopher E.'
'Prodius, Denis'
'Novitchi, Ghenadie'
'Klingeler, Rüdiger'
'Powell, Annie K.'
_publ_section_title
;
 A Three-Pronged Attack To Investigate the Electronic Structure of a
 Family of Ferromagnetic Fe4Ln2 Cyclic Coordination Clusters: A Combined
 Magnetic Susceptibility, High-Field/High-Frequency Electron Paramagnetic
 Resonance, and (57)Fe Mössbauer Study.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4796
_journal_page_last               4806
_journal_paper_doi               10.1021/acs.inorgchem.6b02682
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety
'C37.40 H76.12 Fe4 Gd2 N25.96 O17.36, 4(C2 H6 O)'
_chemical_formula_sum            'C45.4 H100.12 Fe4 Gd2 N25.96 O21.36'
_chemical_formula_weight         1889.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.929(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2661(8)
_cell_length_b                   17.1652(12)
_cell_length_c                   22.8568(19)
_cell_measurement_reflns_used    21472
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      1.50
_cell_volume                     3954.8(5)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42650
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.673
_diffrn_reflns_theta_min         1.815
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.445
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       block
_exptl_crystal_F_000             1914
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.876
_refine_diff_density_min         -1.999
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7511
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0594
_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)+(0.0988P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4968
_reflns_number_total             7511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02682_si_004.cif
_cod_data_source_block           42pivgd
_cod_depositor_comments
'Adding full bibliography for 4345193--4345196.cif.'
_cod_original_formula_sum        'C45.40 H100.12 Fe4 Gd2 N25.96 O21.36'
_cod_database_code               4345196
_shelx_shelxl_version_number     2014/7
_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   0.569
_shelx_estimated_absorpt_t_max   0.711
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.42299(3) 0.38958(3) 0.62311(2) 0.06245(16) Uani 1 1 d . . . . .
Fe1 Fe 0.44601(9) 0.31325(8) 0.48694(4) 0.0643(3) Uani 1 1 d . . . . .
Fe2 Fe 0.51921(10) 0.41377(8) 0.37495(4) 0.0637(3) Uani 1 1 d . . . . .
N1 N 0.6517(6) 0.3442(5) 0.6823(2) 0.0680(17) Uani 1 1 d . . . . .
C1 C 0.6666(8) 0.2628(6) 0.6630(3) 0.076(2) Uani 1 1 d . . . . .
H1A H 0.6018 0.2292 0.6780 0.091 Uiso 1 1 calc R U . . .
H1B H 0.7568 0.2438 0.6804 0.091 Uiso 1 1 calc R U . . .
C2 C 0.6448(7) 0.2566(6) 0.5955(3) 0.072(2) Uani 1 1 d . . . . .
H2A H 0.7252 0.2743 0.5813 0.086 Uiso 1 1 calc R U . . .
H2B H 0.6277 0.2017 0.5832 0.086 Uiso 1 1 calc R U . . .
O1 O 0.5343(4) 0.3038(3) 0.57007(19) 0.0663(14) Uani 1 1 d . . . . .
C3 C 0.7539(6) 0.3956(6) 0.6652(3) 0.069(2) Uani 1 1 d . . . . .
H3A H 0.7690 0.3804 0.6252 0.083 Uiso 1 1 calc R U . . .
H3B H 0.8384 0.3886 0.6939 0.083 Uiso 1 1 calc R U . . .
C4 C 0.7135(7) 0.4803(6) 0.6642(3) 0.078(3) Uani 1 1 d . . . . .
H4A H 0.7193 0.4993 0.7055 0.093 Uiso 1 1 calc R U . . .
H4B H 0.7745 0.5117 0.6450 0.093 Uiso 1 1 calc R U . . .
O2 O 0.5812(4) 0.4888(4) 0.6320(2) 0.0662(14) Uani 1 1 d . . . . .
C5 C 0.6581(8) 0.3479(7) 0.7483(3) 0.080(3) Uani 1 1 d . . . . .
H5A H 0.7206 0.3079 0.7683 0.096 Uiso 1 1 calc R U . . .
H5B H 0.6913 0.3996 0.7634 0.096 Uiso 1 1 calc R U . . .
C6 C 0.5236(8) 0.3343(6) 0.7624(3) 0.079(3) Uani 1 1 d . . . . .
H6A H 0.4948 0.2803 0.7515 0.095 Uiso 1 1 calc R U . . .
H6B H 0.5275 0.3407 0.8058 0.095 Uiso 1 1 calc R U . . .
O3 O 0.4292(5) 0.3885(4) 0.7302(2) 0.0742(16) Uani 1 1 d D . . . .
H3 H 0.437(10) 0.436(3) 0.749(4) 0.089 Uiso 1 1 d D U . . .
N2 N 0.1646(6) 0.3926(5) 0.6089(3) 0.0717(19) Uani 1 1 d . . . . .
C7 C 0.1123(7) 0.4140(6) 0.5459(3) 0.077(3) Uani 1 1 d . . . . .
H7A H 0.1253 0.4705 0.5404 0.093 Uiso 1 1 calc R U . . .
H7B H 0.0159 0.4031 0.5362 0.093 Uiso 1 1 calc R U . . .
C8 C 0.1821(6) 0.3684(6) 0.5035(3) 0.078(3) Uani 1 1 d . . . . .
H8A H 0.1539 0.3132 0.5024 0.094 Uiso 1 1 calc R U . . .
H8B H 0.1576 0.3900 0.4628 0.094 Uiso 1 1 calc R U . . .
O4 O 0.3212(4) 0.3734(3) 0.52333(18) 0.0661(15) Uani 1 1 d . . . . .
C9 C 0.1367(7) 0.4556(6) 0.6498(4) 0.078(2) Uani 1 1 d . . . . .
H9A H 0.1672 0.4389 0.6916 0.093 Uiso 1 1 calc R U . . .
H9B H 0.0398 0.4646 0.6436 0.093 Uiso 1 1 calc R U . . .
C10 C 0.2053(7) 0.5304(6) 0.6392(4) 0.078(2) Uani 1 1 d . . . . .
H10A H 0.1562 0.5562 0.6029 0.093 Uiso 1 1 calc R U . . .
H10B H 0.2066 0.5661 0.6733 0.093 Uiso 1 1 calc R U . . .
O5 O 0.3375(4) 0.5142(4) 0.6322(2) 0.0682(14) Uani 1 1 d . . . . .
C11 C 0.1096(7) 0.3158(6) 0.6231(4) 0.080(2) Uani 1 1 d . . . . .
H11A H 0.0898 0.2837 0.5865 0.096 Uiso 1 1 calc R U . . .
H11B H 0.0257 0.3241 0.6376 0.096 Uiso 1 1 calc R U . . .
C12 C 0.2071(8) 0.2735(6) 0.6699(4) 0.081(2) Uani 1 1 d . . . . .
H12A H 0.2194 0.3025 0.7080 0.097 Uiso 1 1 calc R U . . .
H12B H 0.1728 0.2209 0.6765 0.097 Uiso 1 1 calc R U . . .
O6 O 0.3315(5) 0.2670(4) 0.6504(2) 0.0778(16) Uani 1 1 d D . . . .
H6 H 0.323(10) 0.242(5) 0.615(3) 0.093 Uiso 1 1 d D U . . .
O7 O 0.5959(5) 0.2513(4) 0.4604(2) 0.0721(15) Uani 1 1 d . . . . .
O8 O 0.6481(5) 0.3229(4) 0.3856(2) 0.0700(15) Uani 1 1 d . . . . .
C13 C 0.6659(7) 0.2670(6) 0.4205(3) 0.071(2) Uani 1 1 d D . . . .
C14 C 0.7778(8) 0.2089(6) 0.4159(3) 0.084(3) Uani 1 1 d D . . . .
C15A C 0.7264(18) 0.1462(10) 0.3708(8) 0.097(5) Uiso 0.62 1 d D . P A 1
H15A H 0.6851 0.1705 0.3331 0.145 Uiso 0.62 1 calc R U P A 1
H15B H 0.8003 0.1131 0.3645 0.145 Uiso 0.62 1 calc R U P A 1
H15C H 0.6606 0.1144 0.3858 0.145 Uiso 0.62 1 calc R U P A 1
C16A C 0.8459(17) 0.1820(11) 0.4779(6) 0.094(5) Uiso 0.62 1 d D . P A 1
H16A H 0.8747 0.2276 0.5029 0.141 Uiso 0.62 1 calc R U P A 1
H16B H 0.7835 0.1513 0.4960 0.141 Uiso 0.62 1 calc R U P A 1
H16C H 0.9232 0.1500 0.4746 0.141 Uiso 0.62 1 calc R U P A 1
C17A C 0.8884(15) 0.2553(9) 0.3922(8) 0.090(4) Uiso 0.62 1 d D . P A 1
H17A H 0.9233 0.2963 0.4208 0.135 Uiso 0.62 1 calc R U P A 1
H17B H 0.9604 0.2197 0.3875 0.135 Uiso 0.62 1 calc R U P A 1
H17C H 0.8509 0.2788 0.3537 0.135 Uiso 0.62 1 calc R U P A 1
C15B C 0.765(4) 0.1335(15) 0.4525(15) 0.122(11) Uiso 0.38 1 d D . P A 2
H15D H 0.6775 0.1104 0.4392 0.183 Uiso 0.38 1 calc R U P A 2
H15E H 0.8338 0.0961 0.4465 0.183 Uiso 0.38 1 calc R U P A 2
H15F H 0.7770 0.1466 0.4949 0.183 Uiso 0.38 1 calc R U P A 2
C16B C 0.915(2) 0.245(2) 0.4371(19) 0.146(13) Uiso 0.38 1 d D . P A 2
H16D H 0.9835 0.2059 0.4334 0.218 Uiso 0.38 1 calc R U P A 2
H16E H 0.9259 0.2901 0.4126 0.218 Uiso 0.38 1 calc R U P A 2
H16F H 0.9245 0.2605 0.4788 0.218 Uiso 0.38 1 calc R U P A 2
C17B C 0.760(4) 0.182(2) 0.3502(9) 0.131(12) Uiso 0.38 1 d D . P A 2
H17D H 0.6714 0.1596 0.3377 0.197 Uiso 0.38 1 calc R U P A 2
H17E H 0.7700 0.2271 0.3249 0.197 Uiso 0.38 1 calc R U P A 2
H17F H 0.8273 0.1430 0.3465 0.197 Uiso 0.38 1 calc R U P A 2
N11 N 0.5537(5) 0.4170(4) 0.4705(2) 0.0602(16) Uani 1 1 d . . . . .
N12 N 0.6656(5) 0.4266(5) 0.4989(2) 0.0675(18) Uani 1 1 d . . . . .
N13 N 0.7700(6) 0.4380(6) 0.5262(3) 0.088(2) Uani 1 1 d . . . . .
N21 N 0.3666(6) 0.3442(5) 0.3980(2) 0.0695(18) Uani 1 1 d . . . . .
N22 N 0.2623(6) 0.3261(5) 0.3669(3) 0.078(2) Uani 1 1 d . . . . .
N23 N 0.1613(8) 0.3134(6) 0.3371(3) 0.106(3) Uani 1 1 d . . . . .
N31A N 0.3428(12) 0.2066(9) 0.4777(5) 0.062(4) Uiso 0.66 1 d . . P B 1
N32A N 0.3313(13) 0.1700(8) 0.4347(6) 0.095(4) Uiso 0.66 1 d . . P B 1
N33A N 0.334(2) 0.1246(10) 0.3940(8) 0.127(5) Uiso 0.66 1 d . . P B 1
O9B O 0.330(2) 0.2326(14) 0.4794(9) 0.078(8) Uiso 0.34 1 d . . P B -2
O10B O 0.314(2) 0.1597(15) 0.5746(10) 0.085(6) Uiso 0.34 1 d . . P B -2
C18B C 0.325(3) 0.1670(17) 0.5125(12) 0.090(8) Uiso 0.34 1 d D U P B -2
C19B C 0.296(3) 0.0916(19) 0.4758(14) 0.153(15) Uiso 0.34 1 d D U P B -2
C20B C 0.428(6) 0.033(3) 0.499(3) 0.22(3) Uiso 0.34 1 d D U P B -2
H20A H 0.4151 -0.0165 0.4770 0.328 Uiso 0.34 1 calc R U P B -2
H20B H 0.5088 0.0582 0.4916 0.328 Uiso 0.34 1 calc R U P B -2
H20C H 0.4364 0.0225 0.5417 0.328 Uiso 0.34 1 calc R U P B -2
C21B C 0.182(3) 0.0443(18) 0.5068(14) 0.102(9) Uiso 0.34 1 d D U P B -2
H21A H 0.1584 -0.0048 0.4856 0.153 Uiso 0.34 1 calc R U P B -2
H21B H 0.2188 0.0334 0.5488 0.153 Uiso 0.34 1 calc R U P B -2
H21C H 0.1027 0.0768 0.5040 0.153 Uiso 0.34 1 calc R U P B -2
C22B C 0.244(8) 0.123(4) 0.4047(19) 0.22(3) Uiso 0.34 1 d D U P B -2
H22A H 0.2234 0.0774 0.3784 0.327 Uiso 0.34 1 calc R U P B -2
H22B H 0.1643 0.1546 0.4026 0.327 Uiso 0.34 1 calc R U P B -2
H22C H 0.3141 0.1535 0.3921 0.327 Uiso 0.34 1 calc R U P B -2
N41 N 0.4645(8) 0.3819(6) 0.2881(3) 0.084(2) Uani 1 1 d . . . . .
N42 N 0.4745(6) 0.3146(8) 0.2730(3) 0.081(2) Uani 1 1 d . . . . .
N43 N 0.4840(8) 0.2518(7) 0.2566(4) 0.103(3) Uani 1 1 d . . . . .
O31A O 0.313(3) 0.1281(14) 0.5862(12) 0.151(10) Uiso 0.5 1 d D U P C 1
H31A H 0.3480 0.1549 0.5626 0.227 Uiso 0.5 1 calc R U P C 1
C31A C 0.411(5) 0.115(3) 0.6421(16) 0.28(2) Uiso 0.5 1 d D U P C 1
H31B H 0.3658 0.0966 0.6741 0.331 Uiso 0.5 1 calc R U P C 1
H31C H 0.4589 0.1636 0.6552 0.331 Uiso 0.5 1 calc R U P C 1
C32A C 0.512(4) 0.051(3) 0.629(2) 0.217(18) Uiso 0.5 1 d D U P C 1
H32A H 0.5777 0.0414 0.6655 0.326 Uiso 0.5 1 calc R U P C 1
H32B H 0.4639 0.0029 0.6164 0.326 Uiso 0.5 1 calc R U P C 1
H32C H 0.5568 0.0697 0.5976 0.326 Uiso 0.5 1 calc R U P C 1
O31B O 0.329(2) 0.057(2) 0.6742(15) 0.253(14) Uiso 0.5 1 d D U P D 2
H31D H 0.3327 0.0781 0.6415 0.379 Uiso 0.5 1 calc R U P D 2
C31B C 0.454(2) 0.0700(14) 0.7161(10) 0.103(6) Uiso 0.5 1 d D U P D 2
H31E H 0.4499 0.0453 0.7548 0.124 Uiso 0.5 1 calc R U P D 2
H31F H 0.4680 0.1266 0.7227 0.124 Uiso 0.5 1 calc R U P D 2
C32B C 0.569(2) 0.0358(19) 0.6913(15) 0.157(11) Uiso 0.5 1 d D U P D 2
H32D H 0.6522 0.0450 0.7196 0.235 Uiso 0.5 1 calc R U P D 2
H32E H 0.5557 -0.0203 0.6852 0.235 Uiso 0.5 1 calc R U P D 2
H32F H 0.5738 0.0608 0.6532 0.235 Uiso 0.5 1 calc R U P D 2
O32 O 0.4479(10) 0.5143(5) 0.7933(4) 0.133(3) Uiso 1 1 d D . . . .
H32 H 0.478(15) 0.555(7) 0.769(5) 0.200 Uiso 1 1 d D U . . .
C33A C 0.547(2) 0.5165(12) 0.8498(9) 0.134(7) Uiso 0.63 1 d D . P E 1
H33A H 0.6365 0.5045 0.8421 0.161 Uiso 0.63 1 calc R U P E 1
H33B H 0.5242 0.4776 0.8782 0.161 Uiso 0.63 1 calc R U P E 1
C34A C 0.544(3) 0.6007(12) 0.8759(10) 0.137(8) Uiso 0.63 1 d D . P E 1
H34A H 0.6079 0.6044 0.9134 0.205 Uiso 0.63 1 calc R U P E 1
H34B H 0.5663 0.6386 0.8473 0.205 Uiso 0.63 1 calc R U P E 1
H34C H 0.4545 0.6118 0.8833 0.205 Uiso 0.63 1 calc R U P E 1
C33B C 0.465(3) 0.555(3) 0.8508(13) 0.142(13) Uiso 0.37 1 d D . P E 2
H33C H 0.4360 0.5212 0.8810 0.171 Uiso 0.37 1 calc R U P E 2
H33D H 0.4115 0.6032 0.8468 0.171 Uiso 0.37 1 calc R U P E 2
C34B C 0.616(3) 0.575(3) 0.8703(16) 0.151(15) Uiso 0.37 1 d D . P E 2
H34D H 0.6308 0.6024 0.9087 0.226 Uiso 0.37 1 calc R U P E 2
H34E H 0.6685 0.5270 0.8743 0.226 Uiso 0.37 1 calc R U P E 2
H34F H 0.6441 0.6087 0.8402 0.226 Uiso 0.37 1 calc R U P E 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
O2 Gd1 O5 65.89(17) . .
O2 Gd1 O1 96.00(18) . .
O5 Gd1 O1 148.38(17) . .
O2 Gd1 O4 110.29(17) . .
O5 Gd1 O4 95.14(18) . .
O1 Gd1 O4 65.89(16) . .
O2 Gd1 O6 154.68(18) . .
O5 Gd1 O6 126.80(18) . .
O1 Gd1 O6 80.71(19) . .
O4 Gd1 O6 91.41(19) . .
O2 Gd1 O3 91.87(19) . .
O5 Gd1 O3 81.73(19) . .
O1 Gd1 O3 126.42(18) . .
O4 Gd1 O3 154.24(18) . .
O6 Gd1 O3 70.9(2) . .
O2 Gd1 N1 68.2(2) . .
O5 Gd1 N1 123.1(2) . .
O1 Gd1 N1 66.35(18) . .
O4 Gd1 N1 131.70(18) . .
O6 Gd1 N1 87.8(2) . .
O3 Gd1 N1 68.02(17) . .
O2 Gd1 N2 132.1(2) . .
O5 Gd1 N2 66.6(2) . .
O1 Gd1 N2 122.2(2) . .
O4 Gd1 N2 68.01(17) . .
O6 Gd1 N2 67.5(2) . .
O3 Gd1 N2 87.55(18) . .
N1 Gd1 N2 150.1(2) . .
O9B Fe1 O1 101.8(7) . .
O9B Fe1 O4 88.4(8) . .
O1 Fe1 O4 81.39(19) . .
O9B Fe1 O7 95.2(8) . .
O1 Fe1 O7 90.5(2) . .
O4 Fe1 O7 171.63(19) . .
O1 Fe1 N31A 99.1(4) . .
O4 Fe1 N31A 98.3(4) . .
O7 Fe1 N31A 84.9(4) . .
O9B Fe1 N21 88.5(7) . .
O1 Fe1 N21 169.4(3) . .
O4 Fe1 N21 96.5(2) . .
O7 Fe1 N21 91.2(2) . .
N31A Fe1 N21 91.6(4) . .
O9B Fe1 N11 163.5(7) . .
O1 Fe1 N11 94.5(2) . .
O4 Fe1 N11 92.1(2) . .
O7 Fe1 N11 86.5(2) . .
N31A Fe1 N11 164.0(4) . .
N21 Fe1 N11 75.1(2) . .
O5 Fe2 O2 81.1(2) 3_666 3_666
O5 Fe2 O8 90.7(2) 3_666 .
O2 Fe2 O8 171.3(2) 3_666 .
O5 Fe2 N41 99.3(3) 3_666 .
O2 Fe2 N41 96.1(3) 3_666 .
O8 Fe2 N41 87.9(3) . .
O5 Fe2 N21 169.9(2) 3_666 .
O2 Fe2 N21 95.7(2) 3_666 .
O8 Fe2 N21 91.9(3) . .
N41 Fe2 N21 90.6(3) . .
O5 Fe2 N11 95.0(2) 3_666 .
O2 Fe2 N11 92.5(2) 3_666 .
O8 Fe2 N11 85.4(2) . .
N41 Fe2 N11 164.3(3) . .
N21 Fe2 N11 75.4(2) . .
C3 N1 C1 111.4(6) . .
C3 N1 C5 110.0(6) . .
C1 N1 C5 110.6(7) . .
C3 N1 Gd1 107.4(4) . .
C1 N1 Gd1 105.2(4) . .
C5 N1 Gd1 112.0(4) . .
N1 C1 C2 111.4(7) . .
N1 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
O1 C2 C1 109.1(6) . .
O1 C2 H2A 109.9 . .
C1 C2 H2A 109.9 . .
O1 C2 H2B 109.9 . .
C1 C2 H2B 109.9 . .
H2A C2 H2B 108.3 . .
C2 O1 Fe1 129.2(4) . .
C2 O1 Gd1 125.2(4) . .
Fe1 O1 Gd1 105.7(2) . .
N1 C3 C4 111.8(6) . .
N1 C3 H3A 109.3 . .
C4 C3 H3A 109.3 . .
N1 C3 H3B 109.3 . .
C4 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
O2 C4 C3 109.8(7) . .
O2 C4 H4A 109.7 . .
C3 C4 H4A 109.7 . .
O2 C4 H4B 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C4 O2 Fe2 124.5(6) . 3_666
C4 O2 Gd1 123.3(5) . .
Fe2 O2 Gd1 105.65(18) 3_666 .
C6 C5 N1 110.2(6) . .
C6 C5 H5A 109.6 . .
N1 C5 H5A 109.6 . .
C6 C5 H5B 109.6 . .
N1 C5 H5B 109.6 . .
H5A C5 H5B 108.1 . .
O3 C6 C5 110.3(7) . .
O3 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
O3 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
C6 O3 Gd1 113.9(4) . .
C6 O3 H3 110(6) . .
Gd1 O3 H3 117(6) . .
C7 N2 C9 110.6(7) . .
C7 N2 C11 110.2(7) . .
C9 N2 C11 112.3(6) . .
C7 N2 Gd1 107.3(4) . .
C9 N2 Gd1 104.3(4) . .
C11 N2 Gd1 111.9(5) . .
N2 C7 C8 111.2(7) . .
N2 C7 H7A 109.4 . .
C8 C7 H7A 109.4 . .
N2 C7 H7B 109.4 . .
C8 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
O4 C8 C7 109.4(6) . .
O4 C8 H8A 109.8 . .
C7 C8 H8A 109.8 . .
O4 C8 H8B 109.8 . .
C7 C8 H8B 109.8 . .
H8A C8 H8B 108.2 . .
C8 O4 Fe1 122.4(5) . .
C8 O4 Gd1 123.8(4) . .
Fe1 O4 Gd1 105.69(18) . .
N2 C9 C10 111.5(6) . .
N2 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
N2 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
O5 C10 C9 109.7(7) . .
O5 C10 H10A 109.7 . .
C9 C10 H10A 109.7 . .
O5 C10 H10B 109.7 . .
C9 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
C10 O5 Fe2 129.4(6) . 3_666
C10 O5 Gd1 124.8(5) . .
Fe2 O5 Gd1 105.69(19) 3_666 .
N2 C11 C12 110.6(7) . .
N2 C11 H11A 109.5 . .
C12 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
O6 C12 C11 109.1(6) . .
O6 C12 H12A 109.9 . .
C11 C12 H12A 109.9 . .
O6 C12 H12B 109.9 . .
C11 C12 H12B 109.9 . .
H12A C12 H12B 108.3 . .
C12 O6 Gd1 115.0(6) . .
C12 O6 H6 112(6) . .
Gd1 O6 H6 99(6) . .
C13 O7 Fe1 130.5(6) . .
C13 O8 Fe2 133.3(5) . .
O8 C13 O7 125.6(7) . .
O8 C13 C14 118.5(6) . .
O7 C13 C14 115.9(8) . .
C15A C14 C16A 117.1(12) . .
C15A C14 C13 109.7(9) . .
C16A C14 C13 110.4(9) . .
C16B C14 C13 112.1(17) . .
C16B C14 C17B 111(2) . .
C13 C14 C17B 107.8(16) . .
C16B C14 C15B 109(2) . .
C13 C14 C15B 111.2(15) . .
C17B C14 C15B 106(2) . .
C15A C14 C17A 108.0(11) . .
C16A C14 C17A 103.9(10) . .
C13 C14 C17A 107.2(9) . .
C14 C15A H15A 109.5 . .
C14 C15A H15B 109.5 . .
H15A C15A H15B 109.5 . .
C14 C15A H15C 109.5 . .
H15A C15A H15C 109.5 . .
H15B C15A H15C 109.5 . .
C14 C16A H16A 109.5 . .
C14 C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C14 C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C14 C17A H17A 109.5 . .
C14 C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C14 C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C14 C15B H15D 109.5 . .
C14 C15B H15E 109.5 . .
H15D C15B H15E 109.5 . .
C14 C15B H15F 109.5 . .
H15D C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
C14 C16B H16D 109.5 . .
C14 C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C14 C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C14 C17B H17D 109.5 . .
C14 C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C14 C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
N12 N11 Fe2 120.1(4) . .
N12 N11 Fe1 118.7(5) . .
Fe2 N11 Fe1 99.4(2) . .
N13 N12 N11 177.9(10) . .
N22 N21 Fe1 129.7(6) . .
N22 N21 Fe2 128.0(5) . .
Fe1 N21 Fe2 102.3(2) . .
N23 N22 N21 176.0(11) . .
N32A N31A Fe1 121.8(11) . .
N31A N32A N33A 170.4(18) . .
C18B O9B Fe1 132.2(19) . .
O9B C18B O10B 129(3) . .
O9B C18B C19B 115(2) . .
O10B C18B C19B 115(2) . .
C18B C19B C21B 104.7(18) . .
C18B C19B C20B 105.8(19) . .
C21B C19B C20B 99(3) . .
C18B C19B C22B 104.6(18) . .
C21B C19B C22B 116(4) . .
C20B C19B C22B 125(4) . .
C19B C20B H20A 109.5 . .
C19B C20B H20B 109.5 . .
H20A C20B H20B 109.5 . .
C19B C20B H20C 109.5 . .
H20A C20B H20C 109.5 . .
H20B C20B H20C 109.5 . .
C19B C21B H21A 109.5 . .
C19B C21B H21B 109.5 . .
H21A C21B H21B 109.5 . .
C19B C21B H21C 109.5 . .
H21A C21B H21C 109.5 . .
H21B C21B H21C 109.5 . .
C19B C22B H22A 109.5 . .
C19B C22B H22B 109.5 . .
H22A C22B H22B 109.5 . .
C19B C22B H22C 109.5 . .
H22A C22B H22C 109.5 . .
H22B C22B H22C 109.5 . .
N42 N41 Fe2 120.7(6) . .
N43 N42 N41 177.5(9) . .
C31A O31A H31A 109.5 . .
O31A C31A C32A 108(2) . .
O31A C31A H31B 110.1 . .
C32A C31A H31B 110.1 . .
O31A C31A H31C 110.1 . .
C32A C31A H31C 110.1 . .
H31B C31A H31C 108.4 . .
C31A C32A H32A 109.5 . .
C31A C32A H32B 109.5 . .
H32A C32A H32B 109.5 . .
C31A C32A H32C 109.5 . .
H32A C32A H32C 109.5 . .
H32B C32A H32C 109.5 . .
C31B O31B H31D 109.5 . .
O31B C31B C32B 110.0(17) . .
O31B C31B H31E 109.7 . .
C32B C31B H31E 109.7 . .
O31B C31B H31F 109.7 . .
C32B C31B H31F 109.7 . .
H31E C31B H31F 108.2 . .
C31B C32B H32D 109.5 . .
C31B C32B H32E 109.5 . .
H32D C32B H32E 109.5 . .
C31B C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
C33B O32 H32 100(9) . .
C33A O32 H32 104(10) . .
O32 C33A C34A 107.1(14) . .
O32 C33A H33A 110.3 . .
C34A C33A H33A 110.3 . .
O32 C33A H33B 110.3 . .
C34A C33A H33B 110.3 . .
H33A C33A H33B 108.5 . .
C33A C34A H34A 109.5 . .
C33A C34A H34B 109.5 . .
H34A C34A H34B 109.5 . .
C33A C34A H34C 109.5 . .
H34A C34A H34C 109.5 . .
H34B C34A H34C 109.5 . .
O32 C33B C34B 107.7(18) . .
O32 C33B H33C 110.2 . .
C34B C33B H33C 110.2 . .
O32 C33B H33D 110.2 . .
C34B C33B H33D 110.2 . .
H33C C33B H33D 108.5 . .
C33B C34B H34D 109.5 . .
C33B C34B H34E 109.5 . .
H34D C34B H34E 109.5 . .
C33B C34B H34F 109.5 . .
H34D C34B H34F 109.5 . .
H34E C34B H34F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O2 2.335(5) .
Gd1 O5 2.336(6) .
Gd1 O1 2.339(5) .
Gd1 O4 2.338(4) .
Gd1 O6 2.433(7) .
Gd1 O3 2.436(4) .
Gd1 N1 2.597(6) .
Gd1 N2 2.611(6) .
Fe1 O9B 1.81(2) .
Fe1 O1 1.951(4) .
Fe1 O4 1.951(5) .
Fe1 O7 2.054(5) .
Fe1 N31A 2.106(14) .
Fe1 N21 2.111(6) .
Fe1 N11 2.167(7) .
Fe2 O5 1.953(5) 3_666
Fe2 O2 1.955(6) 3_666
Fe2 O8 2.030(6) .
Fe2 N41 2.034(7) .
Fe2 N21 2.114(7) .
Fe2 N11 2.146(5) .
N1 C3 1.479(10) .
N1 C1 1.482(12) .
N1 C5 1.498(8) .
C1 C2 1.520(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 O1 1.426(8) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.511(13) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O2 1.424(8) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
O2 Fe2 1.955(6) 3_666
C5 C6 1.495(11) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 O3 1.441(10) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
O3 H3 0.92(4) .
N2 C7 1.486(10) .
N2 C9 1.492(11) .
N2 C11 1.493(11) .
C7 C8 1.524(11) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O4 1.416(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.506(13) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O5 1.423(8) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
O5 Fe2 1.953(5) 3_666
C11 C12 1.506(12) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O6 1.435(9) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
O6 H6 0.90(4) .
O7 C13 1.293(9) .
O8 C13 1.240(10) .
C13 C14 1.539(12) .
C14 C15A 1.514(13) .
C14 C16A 1.528(13) .
C14 C16B 1.530(17) .
C14 C17B 1.547(16) .
C14 C15B 1.561(16) .
C14 C17A 1.564(13) .
C15A H15A 0.9800 .
C15A H15B 0.9800 .
C15A H15C 0.9800 .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C15B H15D 0.9800 .
C15B H15E 0.9800 .
C15B H15F 0.9800 .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
N11 N12 1.218(8) .
N12 N13 1.150(8) .
N21 N22 1.208(8) .
N22 N23 1.148(9) .
N31A N32A 1.153(16) .
N32A N33A 1.22(2) .
O9B C18B 1.36(4) .
O10B C18B 1.45(3) .
C18B C19B 1.54(2) .
C19B C21B 1.69(3) .
C19B C20B 1.69(3) .
C19B C22B 1.70(3) .
C20B H20A 0.9800 .
C20B H20B 0.9800 .
C20B H20C 0.9800 .
C21B H21A 0.9800 .
C21B H21B 0.9800 .
C21B H21C 0.9800 .
C22B H22A 0.9800 .
C22B H22B 0.9800 .
C22B H22C 0.9800 .
N41 N42 1.214(12) .
N42 N43 1.152(13) .
O31A C31A 1.49(2) .
O31A H31A 0.8400 .
C31A C32A 1.57(2) .
C31A H31B 0.9900 .
C31A H31C 0.9900 .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
O31B C31B 1.465(18) .
O31B H31D 0.8400 .
C31B C32B 1.520(18) .
C31B H31E 0.9900 .
C31B H31F 0.9900 .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
O32 C33B 1.469(19) .
O32 C33A 1.484(16) .
O32 H32 0.97(3) .
C33A C34A 1.567(17) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C33B C34B 1.570(19) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O32 0.92(4) 1.68(4) 2.584(12) 171(9) .
O6 H6 O31A 0.90(4) 2.07(7) 2.79(3) 136(8) .
O6 H6 O10B 0.90(4) 1.69(6) 2.51(2) 151(9) .
O31A H31A N31A 0.84 2.12 2.89(3) 151.1 .
O32 H32 N41 0.97(3) 1.88(3) 2.842(12) 169(13) 3_666
