#------------------------------------------------------------------------------
#$Date: 2019-11-23 23:48:53 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/21/7702146.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_7702146
loop_
_publ_author_name
'Escobedo-Cruz, Francisco V'
'Hughbanks, Timothy'
_publ_section_title
;
 New coordination networks containing trinuclear lanthanide complexes and
 hexacyanometallates.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6831
_journal_page_last               6841
_journal_paper_doi               10.1039/c7dt02541f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.5(C60 H108 Fe2 Gd6 N24 O18)'
_chemical_formula_sum            'C30 H54 Fe Gd3 N12 O9'
_chemical_formula_weight         1254.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-02-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-16 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.401(4)
_cell_length_b                   18.919(4)
_cell_length_c                   14.122(3)
_cell_measurement_reflns_used    5225
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.89
_cell_measurement_theta_min      2.19
_cell_volume                     4381.9(17)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker-Axs ApexII'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.791
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.791
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36000
_diffrn_reflns_point_group_measured_fraction_full 0.791
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.250
_diffrn_reflns_theta_min         2.153
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.865
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1150 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.7560.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0282
_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)+(0.0250P)²+5.2007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2723
_reflns_number_total             3240
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02541f1.cif
_cod_data_source_block           C30H54N12O9Gd3Fe
_cod_original_cell_volume        4381.9(16)
_cod_database_code               7702146
_shelxl_version_number           2014-1
_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_max   0.796
_shelx_estimated_absorpt_t_min   0.598
_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, All O(H,H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H3A(0.5) H3B(0.5) H1A(0.5) H1B(0.5)
3.a Rotating group:
 O2(H2A,H2B), O3(H3A,H3B), O1(H1A,H1B)
3.b Ternary CH refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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
Gd1 Gd 0.11917(2) 0.7500 0.57910(3) 0.01751(12) Uani 1 2 d S T P
Gd2 Gd 0.17328(2) 0.7500 0.32436(3) 0.01830(12) Uani 1 2 d S T P
Gd3 Gd 0.33734(2) 0.7500 0.50851(3) 0.01352(12) Uani 1 2 d S T P
Fe1 Fe 0.16112(6) 0.7500 -0.05392(7) 0.0183(3) Uani 1 2 d S T P
O4 O 0.2389(2) 0.81673(18) 0.5839(2) 0.0143(8) Uani 1 1 d . . .
O6 O 0.2831(2) 0.81671(19) 0.3824(2) 0.0163(8) Uani 1 1 d . . .
O5 O 0.1108(2) 0.8177(2) 0.4412(2) 0.0198(9) Uani 1 1 d . . .
C6 C 0.1241(3) 0.8915(3) 0.4450(4) 0.0231(15) Uani 1 1 d . . .
H6 H 0.0714 0.9155 0.4300 0.028 Uiso 1 1 calc R . .
C7 C 0.2976(3) 0.9150(3) 0.4936(4) 0.0195(13) Uani 1 1 d . . .
H7 H 0.3012 0.9677 0.4944 0.023 Uiso 1 1 calc R . .
C8 C 0.2369(3) 0.8910(3) 0.5689(4) 0.0184(13) Uani 1 1 d . . .
H8 H 0.2528 0.9142 0.6298 0.022 Uiso 1 1 calc R . .
C9 C 0.1868(3) 0.9151(3) 0.3719(4) 0.0253(15) Uani 1 1 d . . .
H9 H 0.1863 0.9679 0.3686 0.030 Uiso 1 1 calc R . .
C10 C 0.1509(3) 0.9157(3) 0.5445(4) 0.0218(14) Uani 1 1 d . . .
H10 H 0.1493 0.9685 0.5471 0.026 Uiso 1 1 calc R . .
C11 C 0.2734(3) 0.8908(3) 0.3948(4) 0.0194(14) Uani 1 1 d . . .
H11 H 0.3108 0.9147 0.3489 0.023 Uiso 1 1 calc R . .
N7 N 0.3805(3) 0.8845(2) 0.5157(3) 0.0170(11) Uani 1 1 d . . .
N6 N 0.1628(3) 0.8865(3) 0.2773(3) 0.0222(12) Uani 1 1 d . . .
N8 N 0.0936(3) 0.8868(3) 0.6178(3) 0.0215(11) Uani 1 1 d . . .
C12 C 0.4403(3) 0.9072(3) 0.4431(4) 0.0245(14) Uani 1 1 d . . .
H12A H 0.4956 0.8974 0.4657 0.037 Uiso 1 1 calc GR . .
H12B H 0.4343 0.9580 0.4315 0.037 Uiso 1 1 calc GR . .
H12C H 0.4305 0.8813 0.3842 0.037 Uiso 1 1 calc GR . .
C13 C 0.2196(4) 0.9131(3) 0.2035(4) 0.0256(15) Uani 1 1 d . . .
H13A H 0.2735 0.8920 0.2128 0.038 Uiso 1 1 calc GR . .
H13B H 0.2238 0.9647 0.2082 0.038 Uiso 1 1 calc GR . .
H13C H 0.1988 0.9003 0.1407 0.038 Uiso 1 1 calc GR . .
C14 C 0.0797(3) 0.9105(4) 0.2508(4) 0.0378(18) Uani 1 1 d . . .
H14A H 0.0695 0.8992 0.1842 0.057 Uiso 1 1 calc GR . .
H14B H 0.0755 0.9617 0.2602 0.057 Uiso 1 1 calc GR . .
H14C H 0.0394 0.8865 0.2906 0.057 Uiso 1 1 calc GR . .
C15 C 0.4109(3) 0.9103(4) 0.6077(4) 0.0289(15) Uani 1 1 d . . .
H15A H 0.3766 0.8915 0.6587 0.043 Uiso 1 1 calc GR . .
H15B H 0.4089 0.9621 0.6088 0.043 Uiso 1 1 calc GR . .
H15C H 0.4672 0.8946 0.6168 0.043 Uiso 1 1 calc GR . .
C16 C 0.1177(4) 0.9104(3) 0.7139(4) 0.0307(16) Uani 1 1 d . . .
H16A H 0.0750 0.8975 0.7593 0.046 Uiso 1 1 calc GR . .
H16B H 0.1251 0.9618 0.7141 0.046 Uiso 1 1 calc GR . .
H16C H 0.1690 0.8874 0.7319 0.046 Uiso 1 1 calc GR . .
N2 N 0.2184(4) 0.7500 0.1533(5) 0.0258(18) Uani 1 2 d S T P
C2 C 0.2032(5) 0.7500 0.0749(6) 0.022(2) Uani 1 2 d S T P
O2 O 0.0467(3) 0.7500 0.2344(4) 0.0336(16) Uani 1 2 d S T P
H2A H 0.0095 0.7237 0.2633 0.050 Uiso 0.5 1 d GR . .
H2B H 0.0538 0.7285 0.1793 0.050 Uiso 0.5 1 d GR . .
N1 N 0.0807(4) 0.7500 0.7486(4) 0.0209(16) Uani 1 2 d S T P
C1 C 0.1122(5) 0.7500 -0.1782(6) 0.021(2) Uani 1 2 d S T P
O3 O 0.4020(3) 0.7500 0.6663(4) 0.0238(14) Uani 1 2 d S T P
H3A H 0.4448 0.7195 0.6686 0.036 Uiso 0.5 1 d GR . .
H3B H 0.3678 0.7324 0.7112 0.036 Uiso 0.5 1 d GR . .
N3 N 0.4869(4) 0.7500 0.4734(4) 0.0196(16) Uani 1 2 d S T P
C17 C 0.0098(4) 0.9141(4) 0.6010(5) 0.0405(19) Uani 1 1 d . . .
H17A H -0.0090 0.8991 0.5382 0.061 Uiso 1 1 calc GR . .
H17B H 0.0101 0.9658 0.6042 0.061 Uiso 1 1 calc GR . .
H17C H -0.0271 0.8953 0.6495 0.061 Uiso 1 1 calc GR . .
C5 C 0.1609(5) 0.8518(4) -0.0528(4) 0.047(2) Uani 1 1 d . . .
N5 N 0.1626(7) 0.9120(4) -0.0503(5) 0.123(4) Uani 1 1 d . . .
C3 C 0.5542(5) 0.7500 0.5012(5) 0.0154(18) Uani 1 2 d S T P
O1 O -0.0294(3) 0.7500 0.5611(4) 0.047(2) Uani 1 2 d S T P
H1A H -0.0442 0.7730 0.5082 0.070 Uiso 0.5 1 d GR . .
H1B H -0.0532 0.7753 0.6073 0.070 Uiso 0.5 1 d GR . .
C4 C 0.2640(6) 0.7500 -0.1154(6) 0.062(4) Uani 1 2 d S T P
N4 N 0.3259(5) 0.7500 -0.1569(7) 0.147(8) Uani 1 2 d S 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 0.0033 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'
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'
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'
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
Gd2 Gd1 Gd3 60.574(10) . .
O4 Gd1 Gd2 80.04(8) . .
O4 Gd1 Gd2 80.04(8) 8_575 .
O4 Gd1 Gd3 36.66(8) . .
O4 Gd1 Gd3 36.66(8) 8_575 .
O4 Gd1 O4 65.43(16) 8_575 .
O4 Gd1 N8 130.38(13) . 8_575
O4 Gd1 N8 66.63(12) 8_575 8_575
O4 Gd1 N8 66.63(12) . .
O4 Gd1 N8 130.38(13) 8_575 .
O4 Gd1 N1 100.71(15) . .
O4 Gd1 N1 100.71(14) 8_575 .
O4 Gd1 O1 147.07(8) 8_575 .
O4 Gd1 O1 147.07(8) . .
O5 Gd1 Gd2 37.28(9) 8_575 .
O5 Gd1 Gd2 37.28(9) . .
O5 Gd1 Gd3 80.36(8) 8_575 .
O5 Gd1 Gd3 80.36(8) . .
O5 Gd1 O4 77.13(12) . .
O5 Gd1 O4 77.13(12) 8_575 8_575
O5 Gd1 O4 111.72(12) . 8_575
O5 Gd1 O4 111.72(12) 8_575 .
O5 Gd1 O5 66.54(19) . 8_575
O5 Gd1 N8 68.32(13) . .
O5 Gd1 N8 68.32(13) 8_575 8_575
O5 Gd1 N8 133.71(13) 8_575 .
O5 Gd1 N8 133.71(13) . 8_575
O5 Gd1 N1 142.34(11) . .
O5 Gd1 N1 142.34(11) 8_575 .
O5 Gd1 O1 81.67(14) . .
O5 Gd1 O1 81.67(14) 8_575 .
N8 Gd1 Gd2 103.61(9) 8_575 .
N8 Gd1 Gd2 103.61(9) . .
N8 Gd1 Gd3 101.85(9) . .
N8 Gd1 Gd3 101.85(9) 8_575 .
N8 Gd1 N8 150.23(18) . 8_575
N1 Gd1 Gd2 179.10(14) . .
N1 Gd1 Gd3 120.32(14) . .
N1 Gd1 N8 76.29(9) . .
N1 Gd1 N8 76.30(9) . 8_575
O1 Gd1 Gd2 97.90(14) . .
O1 Gd1 Gd3 158.47(14) . .
O1 Gd1 N8 82.28(10) . 8_575
O1 Gd1 N8 82.27(10) . .
O1 Gd1 N1 81.2(2) . .
Gd1 Gd2 Gd3 59.837(16) . .
O6 Gd2 Gd1 81.07(8) 8_575 .
O6 Gd2 Gd1 81.07(8) . .
O6 Gd2 Gd3 37.40(8) 8_575 .
O6 Gd2 Gd3 37.40(8) . .
O6 Gd2 O6 65.08(17) . 8_575
O6 Gd2 N6 130.99(13) . 8_575
O6 Gd2 N6 130.99(13) 8_575 .
O6 Gd2 N6 67.44(13) 8_575 8_575
O6 Gd2 N6 67.44(13) . .
O6 Gd2 N2 96.27(15) . .
O6 Gd2 N2 96.27(15) 8_575 .
O6 Gd2 O2 146.80(9) . .
O6 Gd2 O2 146.80(9) 8_575 .
O5 Gd2 Gd1 37.43(9) . .
O5 Gd2 Gd1 37.43(9) 8_575 .
O5 Gd2 Gd3 79.85(9) . .
O5 Gd2 Gd3 79.85(9) 8_575 .
O5 Gd2 O6 112.72(12) . 8_575
O5 Gd2 O6 78.11(12) 8_575 8_575
O5 Gd2 O6 112.72(12) 8_575 .
O5 Gd2 O6 78.11(12) . .
O5 Gd2 O5 66.81(18) . 8_575
O5 Gd2 N6 132.85(13) 8_575 .
O5 Gd2 N6 132.85(13) . 8_575
O5 Gd2 N6 67.41(13) . .
O5 Gd2 N6 67.41(13) 8_575 8_575
O5 Gd2 N2 143.81(10) 8_575 .
O5 Gd2 N2 143.81(10) . .
O5 Gd2 O2 89.69(14) 8_575 .
O5 Gd2 O2 89.69(14) . .
N6 Gd2 Gd1 103.05(10) 8_575 .
N6 Gd2 Gd1 103.05(10) . .
N6 Gd2 Gd3 102.65(10) 8_575 .
N6 Gd2 Gd3 102.65(10) . .
N6 Gd2 N6 150.3(2) . 8_575
N2 Gd2 Gd1 176.83(14) . .
N2 Gd2 Gd3 116.99(14) . .
N2 Gd2 N6 77.36(10) . .
N2 Gd2 N6 77.36(10) . 8_575
O2 Gd2 Gd1 107.60(13) . .
O2 Gd2 Gd3 167.43(13) . .
O2 Gd2 N6 79.37(10) . .
O2 Gd2 N6 79.36(10) . 8_575
O2 Gd2 N2 75.57(19) . .
Gd1 Gd3 Gd2 59.589(16) . .
O4 Gd3 Gd1 37.15(8) 8_575 .
O4 Gd3 Gd1 37.15(8) . .
O4 Gd3 Gd2 79.51(9) 8_575 .
O4 Gd3 Gd2 79.51(9) . .
O4 Gd3 O4 66.27(17) 8_575 .
O4 Gd3 O6 77.99(12) . .
O4 Gd3 O6 77.99(12) 8_575 8_575
O4 Gd3 O6 112.16(12) . 8_575
O4 Gd3 O6 112.16(12) 8_575 .
O4 Gd3 N7 69.10(12) . .
O4 Gd3 N7 134.09(12) . 8_575
O4 Gd3 N7 69.10(12) 8_575 8_575
O4 Gd3 N7 134.09(12) 8_575 .
O4 Gd3 O3 83.33(13) 8_575 .
O4 Gd3 O3 83.33(13) . .
O4 Gd3 N3 140.93(11) . .
O4 Gd3 N3 140.93(11) 8_575 .
O6 Gd3 Gd1 80.73(8) 8_575 .
O6 Gd3 Gd1 80.73(8) . .
O6 Gd3 Gd2 37.19(8) 8_575 .
O6 Gd3 Gd2 37.19(8) . .
O6 Gd3 O6 64.73(17) 8_575 .
O6 Gd3 N7 130.21(13) 8_575 .
O6 Gd3 N7 67.34(12) . .
O6 Gd3 N7 130.20(13) . 8_575
O6 Gd3 N7 67.34(12) 8_575 8_575
O6 Gd3 O3 147.62(9) 8_575 .
O6 Gd3 O3 147.62(9) . .
O6 Gd3 N3 102.74(15) . .
O6 Gd3 N3 102.74(15) 8_575 .
N7 Gd3 Gd1 104.35(9) 8_575 .
N7 Gd3 Gd1 104.34(9) . .
N7 Gd3 Gd2 102.67(9) . .
N7 Gd3 Gd2 102.67(9) 8_575 .
N7 Gd3 N7 148.60(18) . 8_575
O3 Gd3 Gd1 99.89(12) . .
O3 Gd3 Gd2 159.48(12) . .
O3 Gd3 N7 81.39(10) . .
O3 Gd3 N7 81.39(10) . 8_575
O3 Gd3 N3 75.97(19) . .
N3 Gd3 Gd1 175.86(14) . .
N3 Gd3 Gd2 124.55(14) . .
N3 Gd3 N7 75.23(9) . 8_575
N3 Gd3 N7 75.23(9) . .
C1 Fe1 C2 176.2(3) . .
C5 Fe1 C2 89.58(18) 8_575 .
C5 Fe1 C2 89.58(18) . .
C5 Fe1 C1 90.40(19) 8_575 .
C5 Fe1 C1 90.40(19) . .
C5 Fe1 C5 179.0(4) 8_575 .
C3 Fe1 C2 87.8(3) 6_556 .
C3 Fe1 C1 88.4(3) 6_556 .
C3 Fe1 C5 89.7(2) 6_556 .
C3 Fe1 C5 89.7(2) 6_556 8_575
C4 Fe1 C2 96.4(3) . .
C4 Fe1 C1 87.4(3) . .
C4 Fe1 C5 90.3(2) . 8_575
C4 Fe1 C5 90.3(2) . .
C4 Fe1 C3 175.8(3) . 6_556
Gd3 O4 Gd1 106.19(13) . .
C8 O4 Gd1 120.7(3) . .
C8 O4 Gd3 119.2(3) . .
Gd2 O6 Gd3 105.41(14) . .
C11 O6 Gd2 119.2(3) . .
C11 O6 Gd3 118.5(3) . .
Gd2 O5 Gd1 105.29(15) . .
C6 O5 Gd1 120.0(3) . .
C6 O5 Gd2 120.2(3) . .
O5 C6 C9 111.6(5) . .
O5 C6 C10 111.8(4) . .
C9 C6 C10 109.8(5) . .
C11 C7 C8 112.3(4) . .
N7 C7 C8 109.3(4) . .
N7 C7 C11 108.1(4) . .
O4 C8 C7 112.5(4) . .
O4 C8 C10 110.9(4) . .
C10 C8 C7 110.8(4) . .
C6 C9 C11 113.3(5) . .
N6 C9 C6 108.8(5) . .
N6 C9 C11 108.9(5) . .
C8 C10 C6 112.3(4) . .
N8 C10 C6 110.0(5) . .
N8 C10 C8 108.2(4) . .
O6 C11 C7 112.3(4) . .
O6 C11 C9 112.0(5) . .
C7 C11 C9 110.3(5) . .
C7 N7 Gd3 96.8(3) . .
C12 N7 Gd3 115.4(3) . .
C12 N7 C7 110.0(4) . .
C15 N7 Gd3 116.3(3) . .
C15 N7 C7 111.1(4) . .
C15 N7 C12 106.9(4) . .
C9 N6 Gd2 96.4(3) . .
C13 N6 Gd2 117.5(3) . .
C13 N6 C9 109.9(4) . .
C14 N6 Gd2 114.6(4) . .
C14 N6 C9 110.9(5) . .
C14 N6 C13 107.2(4) . .
C10 N8 Gd1 96.5(3) . .
C16 N8 Gd1 115.8(3) . .
C16 N8 C10 110.8(4) . .
C16 N8 C17 106.8(5) . .
C17 N8 Gd1 116.5(4) . .
C17 N8 C10 110.1(4) . .
C2 N2 Gd2 150.3(6) . .
N2 C2 Fe1 171.9(7) . .
C1 N1 Gd1 138.7(6) 1_556 .
N1 C1 Fe1 178.0(7) 1_554 .
C3 N3 Gd3 149.0(5) . .
N5 C5 Fe1 178.0(8) . .
N3 C3 Fe1 176.6(6) . 6_656
N4 C4 Fe1 177.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd2 3.7052(9) .
Gd1 Gd3 3.7146(9) .
Gd1 O4 2.336(3) 8_575
Gd1 O4 2.336(3) .
Gd1 O5 2.335(4) 8_575
Gd1 O5 2.335(4) .
Gd1 N8 2.679(5) .
Gd1 N8 2.679(5) 8_575
Gd1 N1 2.475(6) .
Gd1 O1 2.450(5) .
Gd2 Gd3 3.7420(8) .
Gd2 O6 2.346(3) .
Gd2 O6 2.346(3) 8_575
Gd2 O5 2.326(4) 8_575
Gd2 O5 2.326(4) .
Gd2 N6 2.673(5) 8_575
Gd2 N6 2.673(5) .
Gd2 N2 2.526(7) .
Gd2 O2 2.433(5) .
Gd3 O4 2.309(3) .
Gd3 O4 2.309(3) 8_575
Gd3 O6 2.357(3) 8_575
Gd3 O6 2.357(3) .
Gd3 N7 2.644(5) 8_575
Gd3 N7 2.644(5) .
Gd3 O3 2.468(5) .
Gd3 N3 2.503(6) .
Fe1 C2 1.946(9) .
Fe1 C1 1.930(8) .
Fe1 C5 1.927(8) 8_575
Fe1 C5 1.927(8) .
Fe1 C3 1.905(8) 6_556
Fe1 C4 1.898(10) .
O4 C8 1.422(6) .
O6 C11 1.421(6) .
O5 C6 1.414(7) .
C6 C9 1.524(7) .
C6 C10 1.542(8) .
C7 C8 1.526(7) .
C7 C11 1.521(7) .
C7 N7 1.509(7) .
C8 C10 1.525(7) .
C9 C11 1.528(7) .
C9 N6 1.493(7) .
C10 N8 1.500(7) .
N7 C12 1.482(7) .
N7 C15 1.474(7) .
N6 C13 1.485(7) .
N6 C14 1.484(7) .
N8 C16 1.482(7) .
N8 C17 1.488(7) .
N2 C2 1.135(9) .
N1 C1 1.156(9) 1_556
C1 N1 1.156(9) 1_554
N3 C3 1.172(9) .
C5 N5 1.138(10) .
C3 Fe1 1.905(8) 6_656
C4 N4 1.172(12) .
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
O2 H2B N3 0.89 2.45 3.095(8) 129.6 3_465
O3 H3A N1 0.91 2.58 3.168(8) 122.8 3_566
O3 H3B N4 0.91 2.01 2.791(11) 142.7 1_556
O1 H1B N4 0.90 2.16 2.732(10) 121.1 3_465
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.139 0.250 0.527 128.0 31.4 3H2O
2 0.361 0.750 0.027 128.0 31.3 3H2O
3 0.639 0.250 0.973 128.0 31.9 3H2O
4 0.861 0.750 0.473 128.0 31.8 3H2O
