#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:28:08 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/04/7230455.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_7230455
loop_
_publ_author_name
'Du, Xue-Dong'
'Zheng, Weiwei'
'Yi, Xiao-Hong'
'Zhao, Jiong-Peng'
'Wang, Peng'
'Wang, Chong-Chen'
_publ_section_title
;
 General strategy for lanthanide coordination polymers constructed from
 1,1′-ferrocenedicarboxylic acid under hydrothermal conditions
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2608
_journal_paper_doi               10.1039/C8CE00233A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C60 H40 Fe3 Gd2 N4 O12, 2(C H4 O)'
_chemical_formula_sum            'C62 H48 Fe3 Gd2 N4 O14'
_chemical_formula_weight         1555.09
_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   geom
_audit_creation_date             2018-04-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2018-04-06 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.152(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6759(9)
_cell_length_b                   17.6628(16)
_cell_length_c                   15.2933(13)
_cell_measurement_reflns_used    5563
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.894
_cell_measurement_theta_min      2.816
_cell_volume                     2740.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12974
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.315
_exptl_absorpt_coefficient_mu    3.237
_exptl_absorpt_correction_T_max  0.7172
_exptl_absorpt_correction_T_min  0.4643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.428
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0347P)²+1.6483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3795
_reflns_number_total             4810
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00233a2.cif
_cod_data_source_block           160317c
_cod_depositor_comments
'Adding full bibliography for 7230440--7230465.cif.'
_cod_database_code               7230455
_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   0.717
_shelx_estimated_absorpt_t_min   0.464
_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) groups
2. Restrained distances
 O7-C31 = C32-O8
 1.42 with sigma of 0.01
 H7-O6
 3.18 with sigma of 0.02
 H32A-C31 \\sim C31-H32B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim O8 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O7 \\sim O8 \\sim C31 \\sim C32: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: O7(0.5) H7(0.5) O8(0.5) H8A(0.5) C31(0.5) H31A(0.5) H31B(0.5)
 H31C(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
5.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
5.c Idealised tetrahedral OH refined as rotating group:
 O7(H7), O8(H8A)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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 1.04175(2) 0.98694(2) 0.86945(2) 0.03014(9) Uani 1 1 d . . . . .
Fe1 Fe 1.05649(7) 0.73867(4) 1.06716(5) 0.03912(18) Uani 1 1 d . . . . .
Fe2 Fe 1.0000 1.0000 0.5000 0.0549(3) Uani 1 2 d S T P . .
O1 O 0.9031(3) 0.88825(17) 0.8919(2) 0.0391(8) Uani 1 1 d . . . . .
O2 O 0.8732(3) 0.91919(18) 1.0244(2) 0.0449(8) Uani 1 1 d . . . . .
O3 O 1.1724(3) 0.91576(17) 0.9954(2) 0.0390(8) Uani 1 1 d . . . . .
O4 O 1.1385(3) 0.93890(17) 1.1290(2) 0.0433(8) Uani 1 1 d . . . . .
O5 O 1.0511(3) 1.07263(19) 0.7449(2) 0.0482(9) Uani 1 1 d . . . . .
O6 O 0.9030(3) 0.98031(18) 0.7095(2) 0.0430(8) Uani 1 1 d D . . . .
N1 N 1.1301(3) 0.8706(2) 0.8036(2) 0.0339(9) Uani 1 1 d . . . . .
N2 N 1.2852(4) 0.9931(2) 0.8660(3) 0.0347(9) Uani 1 1 d . . . . .
C1 C 0.8864(4) 0.8712(2) 0.9671(3) 0.0325(10) Uani 1 1 d . . . . .
C2 C 0.8862(4) 0.7906(2) 0.9932(3) 0.0337(10) Uani 1 1 d . . . . .
C3 C 0.9121(5) 0.7267(3) 0.9432(4) 0.0478(13) Uani 1 1 d . . . . .
H3 H 0.9240 0.7277 0.8855 0.057 Uiso 1 1 calc R . . . .
C4 C 0.9159(6) 0.6621(3) 0.9986(4) 0.0635(17) Uani 1 1 d . . . . .
H4 H 0.9300 0.6127 0.9830 0.076 Uiso 1 1 calc R . . . .
C5 C 0.8951(5) 0.6848(3) 1.0816(4) 0.0606(16) Uani 1 1 d . . . . .
H5 H 0.8936 0.6530 1.1297 0.073 Uiso 1 1 calc R . . . .
C6 C 0.8769(5) 0.7637(3) 1.0787(4) 0.0473(13) Uani 1 1 d . . . . .
H6 H 0.8615 0.7932 1.1247 0.057 Uiso 1 1 calc R . . . .
C7 C 1.1698(4) 0.8964(2) 1.0736(3) 0.0289(10) Uani 1 1 d . . . . .
C8 C 1.2321(4) 0.7596(3) 1.0447(4) 0.0454(12) Uani 1 1 d . . . . .
H8 H 1.2450 0.7667 0.9878 0.054 Uiso 1 1 calc R . . . .
C9 C 1.2377(5) 0.6896(3) 1.0913(5) 0.0613(17) Uani 1 1 d . . . . .
H9 H 1.2547 0.6427 1.0700 0.074 Uiso 1 1 calc R . . . .
C10 C 1.2131(5) 0.7029(3) 1.1753(4) 0.0612(16) Uani 1 1 d . . . . .
H10 H 1.2111 0.6665 1.2189 0.073 Uiso 1 1 calc R . . . .
C11 C 1.1921(4) 0.7813(3) 1.1813(3) 0.0436(12) Uani 1 1 d . . . . .
H11 H 1.1739 0.8056 1.2299 0.052 Uiso 1 1 calc R . . . .
C12 C 1.2033(4) 0.8167(2) 1.1012(3) 0.0319(10) Uani 1 1 d . . . . .
C13 C 0.9618(5) 1.0356(3) 0.6862(3) 0.0427(12) Uani 1 1 d . . . . .
C14 C 0.9257(6) 1.0571(3) 0.5879(4) 0.0518(14) Uani 1 1 d . . . . .
C15 C 0.9978(7) 1.1077(3) 0.5485(4) 0.0669(18) Uani 1 1 d . . . . .
H15 H 1.0707 1.1361 0.5810 0.080 Uiso 1 1 calc R . . . .
C16 C 0.9399(9) 1.1073(4) 0.4524(5) 0.084(2) Uani 1 1 d . . . . .
H16 H 0.9673 1.1355 0.4103 0.101 Uiso 1 1 calc R . . . .
C17 C 0.8348(8) 1.0573(5) 0.4314(4) 0.084(2) Uani 1 1 d . . . . .
H17 H 0.7801 1.0458 0.3726 0.101 Uiso 1 1 calc R . . . .
C18 C 0.8242(6) 1.0262(4) 0.5151(4) 0.0659(18) Uani 1 1 d . . . . .
H18 H 0.7613 0.9916 0.5204 0.079 Uiso 1 1 calc R . . . .
C19 C 1.0543(5) 0.8116(3) 0.7712(3) 0.0427(12) Uani 1 1 d . . . . .
H19 H 0.9638 0.8168 0.7590 0.051 Uiso 1 1 calc R . . . .
C20 C 1.1035(5) 0.7418(3) 0.7542(4) 0.0518(14) Uani 1 1 d . . . . .
H20 H 1.0464 0.7016 0.7310 0.062 Uiso 1 1 calc R . . . .
C21 C 1.2358(5) 0.7330(3) 0.7720(4) 0.0486(13) Uani 1 1 d . . . . .
H21 H 1.2700 0.6865 0.7620 0.058 Uiso 1 1 calc R . . . .
C22 C 1.3195(5) 0.7943(3) 0.8052(3) 0.0391(11) Uani 1 1 d . . . . .
C23 C 1.2624(4) 0.8629(3) 0.8193(3) 0.0329(10) Uani 1 1 d . . . . .
C24 C 1.3439(4) 0.9282(2) 0.8510(3) 0.0330(10) Uani 1 1 d . . . . .
C25 C 1.4796(4) 0.9232(3) 0.8636(3) 0.0426(12) Uani 1 1 d . . . . .
C26 C 1.5549(5) 0.9893(3) 0.8911(4) 0.0519(14) Uani 1 1 d . . . . .
H26 H 1.6455 0.9884 0.9013 0.062 Uiso 1 1 calc R . . . .
C27 C 1.4956(5) 1.0538(3) 0.9025(4) 0.0507(13) Uani 1 1 d . . . . .
H27 H 1.5443 1.0982 0.9183 0.061 Uiso 1 1 calc R . . . .
C28 C 1.3608(5) 1.0542(3) 0.8906(3) 0.0445(12) Uani 1 1 d . . . . .
H28 H 1.3219 1.0993 0.9002 0.053 Uiso 1 1 calc R . . . .
C29 C 1.4591(5) 0.7909(3) 0.8234(4) 0.0500(13) Uani 1 1 d . . . . .
H29 H 1.4981 0.7452 0.8161 0.060 Uiso 1 1 calc R . . . .
C30 C 1.5346(5) 0.8521(3) 0.8508(4) 0.0536(14) Uani 1 1 d . . . . .
H30 H 1.6251 0.8483 0.8617 0.064 Uiso 1 1 calc R . . . .
O7 O 0.5881(16) 1.0061(10) 0.6593(13) 0.172(5) Uani 0.5 1 d D U . A 1
H7 H 0.5944 0.9935 0.6093 0.257 Uiso 0.5 1 calc DGR . . A 1
O8 O 0.6380(18) 0.9823(9) 0.6910(14) 0.172(5) Uani 0.5 1 d D U . B 2
H8A H 0.6657 0.9640 0.7427 0.259 Uiso 0.5 1 calc GR . . B 2
C31 C 0.4590(15) 1.0416(12) 0.6459(13) 0.154(5) Uani 0.5 1 d D U . A 1
H31A H 0.3933 1.0157 0.5978 0.231 Uiso 0.5 1 calc GR . . A 1
H31B H 0.4626 1.0938 0.6293 0.231 Uiso 0.5 1 calc GR . . A 1
H31C H 0.4368 1.0385 0.7020 0.231 Uiso 0.5 1 calc GR . . A 1
C32 C 0.619(2) 1.0614(9) 0.6978(17) 0.164(5) Uani 0.5 1 d D U . B 2
H32A H 0.6682 1.0883 0.6649 0.246 Uiso 0.5 1 calc DGR . . B 2
H32B H 0.6486 1.0762 0.7614 0.246 Uiso 0.5 1 calc DGR . . B 2
H32C H 0.5269 1.0731 0.6718 0.246 Uiso 0.5 1 calc GR . . B 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'
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
O1 Gd1 O5 137.71(11) . .
O1 Gd1 O6 84.19(11) . .
O1 Gd1 N1 78.08(11) . .
O1 Gd1 N2 134.36(11) . .
O2 Gd1 O1 123.55(12) 3_777 .
O2 Gd1 O3 78.74(11) 3_777 .
O2 Gd1 O4 74.57(11) 3_777 3_777
O2 Gd1 O5 90.03(12) 3_777 .
O2 Gd1 O6 136.58(11) 3_777 .
O2 Gd1 N1 137.22(11) 3_777 .
O2 Gd1 N2 78.94(12) 3_777 .
O3 Gd1 O1 74.21(10) . .
O3 Gd1 O5 143.55(11) . .
O3 Gd1 O6 144.53(10) . .
O3 Gd1 N1 72.57(11) . .
O3 Gd1 N2 72.57(11) . .
O4 Gd1 O1 81.83(11) 3_777 .
O4 Gd1 O3 124.80(11) 3_777 .
O4 Gd1 O5 83.95(11) 3_777 .
O4 Gd1 O6 77.97(11) 3_777 .
O4 Gd1 N1 148.20(11) 3_777 .
O4 Gd1 N2 143.48(11) 3_777 .
O5 Gd1 N1 94.57(11) . .
O5 Gd1 N2 71.27(11) . .
O6 Gd1 O5 53.88(11) . .
O6 Gd1 N1 75.70(11) . .
O6 Gd1 N2 106.18(12) . .
N1 Gd1 N2 62.69(11) . .
C2 Fe1 C3 41.20(18) . .
C2 Fe1 C4 68.2(2) . .
C2 Fe1 C5 68.4(2) . .
C2 Fe1 C8 122.18(19) . .
C2 Fe1 C9 157.2(2) . .
C2 Fe1 C10 161.7(2) . .
C3 Fe1 C4 40.4(2) . .
C3 Fe1 C10 154.7(2) . .
C4 Fe1 C10 119.5(2) . .
C5 Fe1 C3 68.6(2) . .
C5 Fe1 C4 40.4(2) . .
C5 Fe1 C8 162.4(2) . .
C5 Fe1 C9 124.5(2) . .
C5 Fe1 C10 105.8(2) . .
C6 Fe1 C2 41.03(18) . .
C6 Fe1 C3 69.1(2) . .
C6 Fe1 C4 68.1(2) . .
C6 Fe1 C5 40.4(2) . .
C6 Fe1 C8 156.58(19) . .
C6 Fe1 C9 160.5(2) . .
C6 Fe1 C10 123.5(2) . .
C6 Fe1 C11 106.5(2) . .
C6 Fe1 C12 120.36(19) . .
C8 Fe1 C3 109.2(2) . .
C8 Fe1 C4 126.7(2) . .
C8 Fe1 C9 40.6(2) . .
C8 Fe1 C10 68.3(2) . .
C9 Fe1 C3 121.4(2) . .
C9 Fe1 C4 108.3(2) . .
C9 Fe1 C10 40.2(2) . .
C11 Fe1 C2 125.74(19) . .
C11 Fe1 C3 164.18(19) . .
C11 Fe1 C4 153.6(2) . .
C11 Fe1 C5 118.6(2) . .
C11 Fe1 C8 68.4(2) . .
C11 Fe1 C9 67.7(2) . .
C11 Fe1 C10 40.4(2) . .
C12 Fe1 C2 108.72(17) . .
C12 Fe1 C3 127.28(19) . .
C12 Fe1 C4 164.4(2) . .
C12 Fe1 C5 154.2(2) . .
C12 Fe1 C8 40.90(18) . .
C12 Fe1 C9 68.29(19) . .
C12 Fe1 C10 68.43(19) . .
C12 Fe1 C11 40.74(17) . .
C14 Fe2 C14 180.0 . 3_776
C14 Fe2 C15 139.0(2) . 3_776
C14 Fe2 C15 41.0(2) 3_776 3_776
C14 Fe2 C15 41.0(2) . .
C14 Fe2 C15 139.0(2) 3_776 .
C14 Fe2 C16 111.5(2) 3_776 .
C14 Fe2 C16 111.5(2) . 3_776
C14 Fe2 C16 68.5(2) 3_776 3_776
C14 Fe2 C16 68.5(2) . .
C15 Fe2 C15 180.0 3_776 .
C15 Fe2 C16 139.9(3) . 3_776
C15 Fe2 C16 40.1(3) . .
C15 Fe2 C16 40.1(3) 3_776 3_776
C15 Fe2 C16 139.9(3) 3_776 .
C16 Fe2 C16 180.0(5) . 3_776
C17 Fe2 C14 68.7(2) . .
C17 Fe2 C14 68.7(2) 3_776 3_776
C17 Fe2 C14 111.3(2) . 3_776
C17 Fe2 C14 111.3(2) 3_776 .
C17 Fe2 C15 112.6(3) 3_776 .
C17 Fe2 C15 67.4(3) . .
C17 Fe2 C15 112.6(3) . 3_776
C17 Fe2 C15 67.4(3) 3_776 3_776
C17 Fe2 C16 140.3(3) 3_776 .
C17 Fe2 C16 140.3(3) . 3_776
C17 Fe2 C16 39.7(3) 3_776 3_776
C17 Fe2 C16 39.7(3) . .
C17 Fe2 C17 180.0(3) 3_776 .
C18 Fe2 C14 40.5(2) . .
C18 Fe2 C14 40.5(2) 3_776 3_776
C18 Fe2 C14 139.5(2) . 3_776
C18 Fe2 C14 139.5(2) 3_776 .
C18 Fe2 C15 68.2(3) . .
C18 Fe2 C15 68.2(3) 3_776 3_776
C18 Fe2 C15 111.8(3) . 3_776
C18 Fe2 C15 111.8(3) 3_776 .
C18 Fe2 C16 111.7(3) 3_776 .
C18 Fe2 C16 68.3(3) 3_776 3_776
C18 Fe2 C16 68.3(3) . .
C18 Fe2 C16 111.7(3) . 3_776
C18 Fe2 C17 138.5(2) 3_776 .
C18 Fe2 C17 41.5(2) . .
C18 Fe2 C17 138.5(2) . 3_776
C18 Fe2 C17 41.5(2) 3_776 3_776
C18 Fe2 C18 180.0 . 3_776
C1 O1 Gd1 125.5(3) . .
C1 O2 Gd1 150.6(3) . 3_777
C7 O3 Gd1 137.9(3) . .
C7 O4 Gd1 137.5(3) . 3_777
C13 O5 Gd1 91.6(3) . .
C13 O6 Gd1 92.6(3) . .
C19 N1 Gd1 121.2(3) . .
C19 N1 C23 117.9(4) . .
C23 N1 Gd1 119.6(3) . .
C24 N2 Gd1 118.7(3) . .
C28 N2 Gd1 123.1(3) . .
C28 N2 C24 117.5(4) . .
O1 C1 O2 123.8(4) . .
O1 C1 C2 119.4(4) . .
O2 C1 C2 116.8(4) . .
C1 C2 Fe1 120.5(3) . .
C3 C2 Fe1 69.9(3) . .
C3 C2 C1 126.6(4) . .
C6 C2 Fe1 69.2(3) . .
C6 C2 C1 125.1(4) . .
C6 C2 C3 107.8(4) . .
Fe1 C3 H3 126.2 . .
C2 C3 Fe1 68.9(3) . .
C2 C3 H3 126.6 . .
C4 C3 Fe1 69.8(3) . .
C4 C3 C2 106.8(5) . .
C4 C3 H3 126.6 . .
Fe1 C4 H4 126.9 . .
C3 C4 Fe1 69.8(3) . .
C3 C4 H4 125.5 . .
C5 C4 Fe1 69.5(3) . .
C5 C4 C3 109.1(5) . .
C5 C4 H4 125.5 . .
Fe1 C5 H5 126.2 . .
C4 C5 Fe1 70.1(3) . .
C4 C5 H5 125.9 . .
C6 C5 Fe1 69.3(3) . .
C6 C5 C4 108.2(5) . .
C6 C5 H5 125.9 . .
Fe1 C6 H6 125.6 . .
C2 C6 Fe1 69.8(3) . .
C2 C6 H6 125.9 . .
C5 C6 Fe1 70.2(3) . .
C5 C6 C2 108.1(5) . .
C5 C6 H6 125.9 . .
O3 C7 O4 124.9(4) . .
O3 C7 C12 117.1(4) . .
O4 C7 C12 118.0(4) . .
Fe1 C8 H8 126.3 . .
C9 C8 Fe1 69.8(3) . .
C9 C8 H8 126.4 . .
C9 C8 C12 107.2(5) . .
C12 C8 Fe1 69.0(3) . .
C12 C8 H8 126.4 . .
Fe1 C9 H9 126.3 . .
C8 C9 Fe1 69.6(3) . .
C8 C9 H9 125.6 . .
C10 C9 Fe1 70.1(3) . .
C10 C9 C8 108.9(5) . .
C10 C9 H9 125.6 . .
Fe1 C10 H10 126.5 . .
C9 C10 Fe1 69.7(3) . .
C9 C10 H10 126.2 . .
C9 C10 C11 107.5(5) . .
C11 C10 Fe1 69.1(3) . .
C11 C10 H10 126.2 . .
Fe1 C11 H11 125.9 . .
C10 C11 Fe1 70.5(3) . .
C10 C11 H11 125.7 . .
C10 C11 C12 108.7(5) . .
C12 C11 Fe1 69.5(3) . .
C12 C11 H11 125.7 . .
C7 C12 Fe1 118.3(3) . .
C8 C12 Fe1 70.1(3) . .
C8 C12 C7 125.5(4) . .
C11 C12 Fe1 69.8(3) . .
C11 C12 C7 126.1(4) . .
C11 C12 C8 107.8(4) . .
O5 C13 O6 121.8(4) . .
O5 C13 C14 119.1(5) . .
O6 C13 C14 119.1(5) . .
C13 C14 Fe2 120.9(3) . .
C15 C14 Fe2 70.0(3) . .
C15 C14 C13 125.8(6) . .
C18 C14 Fe2 69.2(3) . .
C18 C14 C13 126.8(6) . .
C18 C14 C15 107.1(5) . .
Fe2 C15 H15 126.4 . .
C14 C15 Fe2 68.9(3) . .
C14 C15 H15 125.7 . .
C16 C15 Fe2 70.5(4) . .
C16 C15 C14 108.6(6) . .
C16 C15 H15 125.7 . .
Fe2 C16 H16 127.4 . .
C15 C16 Fe2 69.4(3) . .
C15 C16 H16 126.1 . .
C17 C16 Fe2 68.6(4) . .
C17 C16 C15 107.8(6) . .
C17 C16 H16 126.1 . .
Fe2 C17 H17 125.2 . .
C16 C17 Fe2 71.7(4) . .
C16 C17 H17 125.6 . .
C16 C17 C18 108.8(6) . .
C18 C17 Fe2 69.1(3) . .
C18 C17 H17 125.6 . .
Fe2 C18 H18 125.7 . .
C14 C18 Fe2 70.3(3) . .
C14 C18 C17 107.7(7) . .
C14 C18 H18 126.2 . .
C17 C18 Fe2 69.4(4) . .
C17 C18 H18 126.2 . .
N1 C19 H19 118.5 . .
N1 C19 C20 123.1(5) . .
C20 C19 H19 118.5 . .
C19 C20 H20 120.3 . .
C21 C20 C19 119.4(5) . .
C21 C20 H20 120.3 . .
C20 C21 H21 120.3 . .
C20 C21 C22 119.4(5) . .
C22 C21 H21 120.3 . .
C21 C22 C23 117.8(4) . .
C21 C22 C29 123.3(5) . .
C23 C22 C29 118.9(4) . .
N1 C23 C22 122.4(4) . .
N1 C23 C24 117.7(4) . .
C22 C23 C24 119.9(4) . .
N2 C24 C23 118.1(4) . .
N2 C24 C25 122.7(4) . .
C25 C24 C23 119.2(4) . .
C24 C25 C26 117.3(5) . .
C24 C25 C30 119.2(5) . .
C26 C25 C30 123.4(5) . .
C25 C26 H26 120.1 . .
C27 C26 C25 119.7(5) . .
C27 C26 H26 120.1 . .
C26 C27 H27 120.1 . .
C26 C27 C28 119.8(5) . .
C28 C27 H27 120.1 . .
N2 C28 C27 123.0(5) . .
N2 C28 H28 118.5 . .
C27 C28 H28 118.5 . .
C22 C29 H29 119.4 . .
C30 C29 C22 121.2(5) . .
C30 C29 H29 119.4 . .
C25 C30 H30 119.3 . .
C29 C30 C25 121.5(5) . .
C29 C30 H30 119.3 . .
C31 O7 H7 109.5 . .
C32 O8 H8A 109.5 . .
O7 C31 H31A 109.5 . .
O7 C31 H31B 109.5 . .
O7 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O8 C32 H32A 109.5 . .
O8 C32 H32B 109.5 . .
O8 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.380(3) .
Gd1 O2 2.300(3) 3_777
Gd1 O3 2.358(3) .
Gd1 O4 2.334(3) 3_777
Gd1 O5 2.459(3) .
Gd1 O6 2.437(3) .
Gd1 N1 2.591(4) .
Gd1 N2 2.618(4) .
Fe1 C2 2.036(4) .
Fe1 C3 2.048(5) .
Fe1 C4 2.049(5) .
Fe1 C5 2.040(5) .
Fe1 C6 2.028(5) .
Fe1 C8 2.043(5) .
Fe1 C9 2.045(5) .
Fe1 C10 2.051(5) .
Fe1 C11 2.033(5) .
Fe1 C12 2.029(4) .
Fe2 C14 2.029(5) .
Fe2 C14 2.029(5) 3_776
Fe2 C15 2.044(6) .
Fe2 C15 2.044(6) 3_776
Fe2 C16 2.059(6) .
Fe2 C16 2.059(6) 3_776
Fe2 C17 2.020(6) .
Fe2 C17 2.020(6) 3_776
Fe2 C18 2.015(6) 3_776
Fe2 C18 2.015(6) .
O1 C1 1.254(5) .
O2 Gd1 2.300(3) 3_777
O2 C1 1.258(5) .
O3 C7 1.253(5) .
O4 Gd1 2.334(3) 3_777
O4 C7 1.253(5) .
O5 C13 1.268(6) .
O6 C13 1.271(6) .
N1 C19 1.318(5) .
N1 C23 1.363(5) .
N2 C24 1.360(5) .
N2 C28 1.330(6) .
C1 C2 1.479(6) .
C2 C3 1.437(6) .
C2 C6 1.425(6) .
C3 H3 0.9300 .
C3 C4 1.415(7) .
C4 H4 0.9300 .
C4 C5 1.412(8) .
C5 H5 0.9300 .
C5 C6 1.406(7) .
C6 H6 0.9300 .
C7 C12 1.480(6) .
C8 H8 0.9300 .
C8 C9 1.419(7) .
C8 C12 1.423(6) .
C9 H9 0.9300 .
C9 C10 1.408(8) .
C10 H10 0.9300 .
C10 C11 1.410(7) .
C11 H11 0.9300 .
C11 C12 1.414(6) .
C13 C14 1.481(7) .
C14 C15 1.428(8) .
C14 C18 1.400(8) .
C15 H15 0.9300 .
C15 C16 1.406(9) .
C16 H16 0.9300 .
C16 C17 1.385(10) .
C17 H17 0.9300 .
C17 C18 1.430(8) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C19 C20 1.396(7) .
C20 H20 0.9300 .
C20 C21 1.361(7) .
C21 H21 0.9300 .
C21 C22 1.395(7) .
C22 C23 1.402(6) .
C22 C29 1.430(6) .
C23 C24 1.435(6) .
C24 C25 1.403(6) .
C25 C26 1.406(7) .
C25 C30 1.425(7) .
C26 H26 0.9300 .
C26 C27 1.341(7) .
C27 H27 0.9300 .
C27 C28 1.393(7) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C29 C30 1.336(7) .
C30 H30 0.9300 .
O7 H7 0.8200 .
O7 C31 1.469(10) .
O8 H8A 0.8200 .
O8 C32 1.420(10) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 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
Gd1 O1 C1 O2 41.7(6) .
Gd1 O1 C1 C2 -136.3(3) .
Gd1 O2 C1 O1 -68.7(8) 3_777
Gd1 O2 C1 C2 109.3(6) 3_777
Gd1 O3 C7 O4 -42.4(6) .
Gd1 O3 C7 C12 136.0(3) .
Gd1 O4 C7 O3 56.9(6) 3_777
Gd1 O4 C7 C12 -121.5(4) 3_777
Gd1 O5 C13 O6 4.3(5) .
Gd1 O5 C13 C14 -175.3(4) .
Gd1 O6 C13 O5 -4.3(5) .
Gd1 O6 C13 C14 175.3(4) .
Gd1 N1 C19 C20 -165.3(4) .
Gd1 N1 C23 C22 164.6(3) .
Gd1 N1 C23 C24 -15.6(5) .
Gd1 N2 C24 C23 12.5(5) .
Gd1 N2 C24 C25 -168.7(3) .
Gd1 N2 C28 C27 169.7(4) .
Fe1 C2 C3 C4 59.9(3) .
Fe1 C2 C6 C5 -60.0(4) .
Fe1 C3 C4 C5 58.5(4) .
Fe1 C4 C5 C6 59.1(4) .
Fe1 C5 C6 C2 59.7(3) .
Fe1 C8 C9 C10 -59.3(4) .
Fe1 C8 C12 C7 -111.1(4) .
Fe1 C8 C12 C11 59.8(3) .
Fe1 C9 C10 C11 -59.0(4) .
Fe1 C10 C11 C12 -59.2(3) .
Fe1 C11 C12 C7 110.9(4) .
Fe1 C11 C12 C8 -60.0(3) .
Fe2 C14 C15 C16 59.6(4) .
Fe2 C14 C18 C17 -59.6(4) .
Fe2 C15 C16 C17 58.0(4) .
Fe2 C16 C17 C18 59.3(4) .
Fe2 C17 C18 C14 60.2(4) .
O1 C1 C2 Fe1 90.9(4) .
O1 C1 C2 C3 4.4(7) .
O1 C1 C2 C6 175.7(4) .
O2 C1 C2 Fe1 -87.2(5) .
O2 C1 C2 C3 -173.7(4) .
O2 C1 C2 C6 -2.4(6) .
O3 C7 C12 Fe1 -87.8(4) .
O3 C7 C12 C8 -3.1(6) .
O3 C7 C12 C11 -172.4(4) .
O4 C7 C12 Fe1 90.8(4) .
O4 C7 C12 C8 175.5(4) .
O4 C7 C12 C11 6.1(6) .
O5 C13 C14 Fe2 98.7(5) .
O5 C13 C14 C15 12.1(7) .
O5 C13 C14 C18 -175.3(5) .
O6 C13 C14 Fe2 -81.0(6) .
O6 C13 C14 C15 -167.6(5) .
O6 C13 C14 C18 5.0(7) .
N1 C19 C20 C21 0.3(8) .
N1 C23 C24 N2 1.9(6) .
N1 C23 C24 C25 -177.0(4) .
N2 C24 C25 C26 -1.3(7) .
N2 C24 C25 C30 176.9(4) .
C1 C2 C3 Fe1 113.6(4) .
C1 C2 C3 C4 173.5(4) .
C1 C2 C6 Fe1 -113.3(4) .
C1 C2 C6 C5 -173.4(4) .
C2 C3 C4 Fe1 -59.3(3) .
C2 C3 C4 C5 -0.8(6) .
C3 C2 C6 Fe1 59.4(3) .
C3 C2 C6 C5 -0.6(5) .
C3 C4 C5 Fe1 -58.7(4) .
C3 C4 C5 C6 0.4(6) .
C4 C5 C6 Fe1 -59.6(4) .
C4 C5 C6 C2 0.1(6) .
C6 C2 C3 Fe1 -59.0(3) .
C6 C2 C3 C4 0.9(5) .
C8 C9 C10 Fe1 59.0(4) .
C8 C9 C10 C11 0.0(6) .
C9 C8 C12 Fe1 -59.6(3) .
C9 C8 C12 C7 -170.8(4) .
C9 C8 C12 C11 0.2(5) .
C9 C10 C11 Fe1 59.3(4) .
C9 C10 C11 C12 0.1(6) .
C10 C11 C12 Fe1 59.8(3) .
C10 C11 C12 C7 170.7(4) .
C10 C11 C12 C8 -0.2(5) .
C12 C8 C9 Fe1 59.2(3) .
C12 C8 C9 C10 -0.1(6) .
C13 C14 C15 Fe2 114.3(5) .
C13 C14 C15 C16 173.9(5) .
C13 C14 C18 Fe2 -113.7(5) .
C13 C14 C18 C17 -173.3(5) .
C14 C15 C16 Fe2 -58.6(4) .
C14 C15 C16 C17 -0.5(7) .
C15 C14 C18 Fe2 60.1(3) .
C15 C14 C18 C17 0.5(6) .
C15 C16 C17 Fe2 -58.5(4) .
C15 C16 C17 C18 0.8(7) .
C16 C17 C18 Fe2 -60.9(4) .
C16 C17 C18 C14 -0.8(7) .
C18 C14 C15 Fe2 -59.5(4) .
C18 C14 C15 C16 0.0(6) .
C19 N1 C23 C22 -2.3(6) .
C19 N1 C23 C24 177.4(4) .
C19 C20 C21 C22 -1.1(8) .
C20 C21 C22 C23 0.3(7) .
C20 C21 C22 C29 -178.3(5) .
C21 C22 C23 N1 1.5(7) .
C21 C22 C23 C24 -178.3(4) .
C21 C22 C29 C30 176.6(5) .
C22 C23 C24 N2 -178.4(4) .
C22 C23 C24 C25 2.8(7) .
C22 C29 C30 C25 0.5(8) .
C23 N1 C19 C20 1.4(7) .
C23 C22 C29 C30 -2.0(8) .
C23 C24 C25 C26 177.5(4) .
C23 C24 C25 C30 -4.3(7) .
C24 N2 C28 C27 -0.9(7) .
C24 C25 C26 C27 -1.1(8) .
C24 C25 C30 C29 2.7(8) .
C25 C26 C27 C28 2.5(8) .
C26 C25 C30 C29 -179.1(5) .
C26 C27 C28 N2 -1.5(8) .
C28 N2 C24 C23 -176.5(4) .
C28 N2 C24 C25 2.3(7) .
C29 C22 C23 N1 -179.9(4) .
C29 C22 C23 C24 0.3(7) .
C30 C25 C26 C27 -179.3(5) .
