#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:34:06 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707165.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_7707165
loop_
_publ_author_name
'Zeng, Min'
'Hu, Kong-Qiu'
'Liu, Cai-Ming'
'Kou, Hui-Zhong'
_publ_section_title
;
 Heterotrimetallic Ni₂Ln₂Fe₃ chain
 complexes based on [Fe(1-CH₃im)(CN)₅]².
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6427
_journal_page_last               6431
_journal_paper_doi               10.1039/d1dt00693b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C80 H95 Fe3 Gd2 N30 Ni2 O14, 4[C3H7NO], 15[H2O]'
_chemical_formula_sum            'C92 H153 Fe3 Gd2 N34 Ni2 O33'
_chemical_formula_weight         2862.94
_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_date             2021-04-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-09 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.425(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.933(3)
_cell_length_b                   13.0976(15)
_cell_length_c                   39.297(5)
_cell_measurement_reflns_used    21600
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      2.2460
_cell_measurement_theta_min      29.1313
_cell_volume                     13588(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            58390
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.246
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8315
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5876
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.00036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11917
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0931
_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)+(0.0346P)²+386.6927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11446
_reflns_number_total             11917
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00693b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707165--7707166.cif.
;
_cod_database_code               7707165
_shelx_shelxl_version_number     2018/3
_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   0.842
_shelx_estimated_absorpt_t_min   0.687
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{O7, O1W}
{C2, C2A}
{C8, C8A}
3. Restrained distances
 N14-C30 = C30-N17 = N17-C43 = C43-C42 = C42-N14
 1.36 with sigma of 0.01
 N17-C40
 1.42 with sigma of 0.02
 C40-C43 = C40-C30
 2.5 with sigma of 0.02
 Fe2-C41 = Fe2-C47 = Fe2-C31
 1.95 with sigma of 0.02
 Fe2-N19 = Fe2-N16 = Fe2-N13
 3.1 with sigma of 0.02
4. Restrained planarity
 N14, N17, C30, C42, C43, C40
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(N16) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.01
Uanis(C54) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O7) = Uanis(O1W)
Uanis(C2) = Uanis(C2A)
Uanis(C8) = Uanis(C8A)
6. Rigid body (RIGU) restrains
 O7, N21, C52, C53, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Fe2, C9, C30, C31, C40, C41, C42, C43, C47, N10, N13, N14, N16, N17, N19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38A)=
 Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(H38C)=FVAR(1)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C7A)=Sof(H7AA)=
 Sof(H7AB)=1-FVAR(2)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 FVAR(2)
 Fixed Sof: C30(0.5) H30(0.5) C31(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5) C47(0.5) N13(0.5) N14(0.5)
 N16(0.5) N17(0.5) N19(0.5) O1W(0.5) O7(0.5) N21(0.5) C52(0.5) H52(0.5)
 C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C7(H7A,H7B), C8(H8A,H8B), C2A(H2AA,H2AB), C8A(H8AA,H8AB),
 C7A(H7AA,H7AB)
8.b Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C37A(H37D,H37E,H37F),
 C38A(H38D,H38E,H38F), C40(H40A,H40B,H40C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C)
8.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C23(H23), C25(H25), C30(H30), C36(H36), C36A(H36A),
 C42(H42), C43(H43), C52(H52)
8.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 -0.11379(2) 1.54166(4) 0.40147(2) 0.04003(19) Uani 1 1 d . . . . .
Ni1 Ni -0.00344(4) 1.61983(10) 0.37770(3) 0.0398(3) Uani 1 1 d . . . . .
Fe1 Fe 0.08744(5) 1.74601(10) 0.49422(4) 0.0376(3) Uani 1 1 d . . . . .
Fe2 Fe 0.000000 1.5903(2) 0.250000 0.0591(6) Uani 1 2 d DS TU P . .
C1 C -0.1122(5) 1.9767(9) 0.3982(4) 0.070(4) Uani 1 1 d . . . . .
H1 H -0.120827 2.044929 0.402806 0.084 Uiso 1 1 calc R . . . .
C3 C -0.0083(5) 1.1946(9) 0.3613(4) 0.079(4) Uani 1 1 d . . . . .
H3 H 0.000054 1.125410 0.357831 0.095 Uiso 1 1 calc R . . . .
C4 C -0.1556(4) 1.2898(10) 0.3705(4) 0.064(3) Uani 1 1 d . . . . .
H4A H -0.158261 1.255654 0.347965 0.096 Uiso 1 1 calc GR . . . .
H4B H -0.186665 1.328502 0.370657 0.096 Uiso 1 1 calc GR . . . .
H4C H -0.150900 1.238503 0.388980 0.096 Uiso 1 1 calc GR . . . .
C5 C -0.1469(4) 1.8976(10) 0.3977(4) 0.066(3) Uani 1 1 d . . . . .
H5 H -0.180374 1.911180 0.400787 0.079 Uiso 1 1 calc R . . . .
C6 C 0.0227(4) 1.8383(10) 0.5403(3) 0.058(3) Uani 1 1 d . . . . .
H6 H 0.046746 1.825232 0.560984 0.070 Uiso 1 1 calc R . . . .
C9 C -0.0168(4) 1.5963(9) 0.2956(3) 0.054(2) Uani 1 1 d . U . . .
C10 C -0.0236(4) 1.8817(11) 0.5387(3) 0.065(3) Uani 1 1 d . . . . .
H10 H -0.037257 1.906876 0.557632 0.078 Uiso 1 1 calc R . . . .
C11 C 0.0276(4) 1.2670(9) 0.3639(4) 0.062(3) Uani 1 1 d . . . . .
H11 H 0.060171 1.248960 0.359924 0.074 Uiso 1 1 calc R . . . .
C12 C 0.0616(4) 1.4400(8) 0.3731(3) 0.047(2) Uani 1 1 d . . . . .
H12 H 0.093355 1.411114 0.371475 0.056 Uiso 1 1 calc R . . . .
C13 C -0.0581(4) 1.2202(8) 0.3639(3) 0.056(3) Uani 1 1 d . . . . .
H13 H -0.084692 1.171283 0.359915 0.067 Uiso 1 1 calc R . . . .
C14 C -0.0666(4) 1.3204(8) 0.3724(3) 0.047(2) Uani 1 1 d . . . . .
C15 C -0.1317(4) 1.7996(8) 0.3928(3) 0.045(2) Uani 1 1 d . . . . .
C16 C 0.0013(4) 1.8411(8) 0.3775(3) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.019603 1.902383 0.376081 0.058 Uiso 1 1 calc R . . . .
C17 C -0.0649(5) 1.9534(9) 0.3919(3) 0.062(3) Uani 1 1 d . . . . .
H17 H -0.041615 2.007856 0.391729 0.075 Uiso 1 1 calc R . . . .
C18 C -0.0289(4) 1.3978(7) 0.3762(2) 0.037(2) Uani 1 1 d . . . . .
C19 C -0.0830(4) 1.7740(7) 0.3866(3) 0.038(2) Uani 1 1 d . . . . .
C20 C 0.0187(4) 1.3658(7) 0.3720(3) 0.051(3) Uani 1 1 d . . . . .
C21 C 0.0941(3) 1.8523(8) 0.4604(3) 0.042(2) Uani 1 1 d . . . . .
C22 C 0.1372(4) 1.8149(8) 0.5289(3) 0.046(2) Uani 1 1 d . . . . .
C23 C -0.0134(3) 1.8453(7) 0.4868(3) 0.041(2) Uani 1 1 d . . . . .
H23 H -0.019602 1.840525 0.462151 0.049 Uiso 1 1 calc R . . . .
C24 C -0.0492(4) 1.8554(8) 0.3857(3) 0.046(2) Uani 1 1 d . . . . .
C25 C -0.2096(4) 1.4378(10) 0.4334(3) 0.061(3) Uani 1 1 d . . . . .
H25 H -0.189392 1.425131 0.455726 0.074 Uiso 1 1 calc R . . . .
C26 C 0.0435(4) 1.6754(8) 0.4562(3) 0.040(2) Uani 1 1 d . . . . .
C27 C 0.0846(3) 1.6417(7) 0.5291(3) 0.039(2) Uani 1 1 d . . . . .
C29 C 0.1408(4) 1.6672(8) 0.4810(3) 0.044(2) Uani 1 1 d . . . . .
C30 C 0.0437(9) 1.3885(16) 0.2333(6) 0.091(8) Uani 0.5 1 d D U . A -1
H30 H 0.028750 1.392646 0.209327 0.109 Uiso 0.5 1 calc R . . A -1
C31 C 0.0660(7) 1.652(2) 0.2676(5) 0.062(4) Uani 0.5 1 d D U . B -1
C32 C -0.0974(4) 1.9151(9) 0.4907(4) 0.065(3) Uani 1 1 d . . . . .
H32A H -0.113226 1.938365 0.509770 0.097 Uiso 1 1 calc R . . . .
H32B H -0.096626 1.971515 0.474447 0.097 Uiso 1 1 calc R . . . .
H32C H -0.116988 1.858314 0.478597 0.097 Uiso 1 1 calc R . . . .
C33 C -0.2725(5) 1.3245(12) 0.4506(4) 0.098(6) Uani 1 1 d . . . . .
H33A H -0.307347 1.304847 0.440374 0.146 Uiso 1 1 calc R . . . .
H33B H -0.250845 1.263637 0.453434 0.146 Uiso 1 1 calc R . . . .
H33C H -0.271517 1.356274 0.473261 0.146 Uiso 1 1 calc R . . . .
C34 C -0.2878(5) 1.4199(12) 0.3949(5) 0.096(6) Uani 1 1 d . . . . .
H34A H -0.319925 1.384033 0.394107 0.144 Uiso 1 1 calc R . . . .
H34B H -0.294000 1.493598 0.392982 0.144 Uiso 1 1 calc R . . . .
H34C H -0.272456 1.397008 0.375595 0.144 Uiso 1 1 calc R . . . .
C35 C -0.2134(4) 1.7268(11) 0.3950(5) 0.094(5) Uani 1 1 d . . . . .
H35A H -0.230336 1.660378 0.394249 0.141 Uiso 1 1 calc R . . . .
H35B H -0.214589 1.760735 0.417068 0.141 Uiso 1 1 calc R . . . .
H35C H -0.230602 1.769236 0.375719 0.141 Uiso 1 1 calc R . . . .
C36 C -0.0750(7) 1.6215(13) 0.4829(5) 0.040(5) Uani 0.525(17) 1 d . . . C 1
H36 H -0.039520 1.609317 0.486652 0.048 Uiso 0.525(17) 1 calc R . . C 1
C37 C -0.1503(9) 1.644(2) 0.5058(7) 0.072(8) Uani 0.525(17) 1 d . . . C 1
H37A H -0.160382 1.643589 0.528426 0.108 Uiso 0.525(17) 1 calc R . . C 1
H37B H -0.157693 1.711619 0.495012 0.108 Uiso 0.525(17) 1 calc R . . C 1
H37C H -0.169219 1.591926 0.490803 0.108 Uiso 0.525(17) 1 calc R . . C 1
C38 C -0.0701(10) 1.607(2) 0.5446(6) 0.073(8) Uani 0.525(17) 1 d . . . C 1
H38A H -0.092962 1.611994 0.561105 0.110 Uiso 0.525(17) 1 calc R . . C 1
H38B H -0.055078 1.538461 0.545998 0.110 Uiso 0.525(17) 1 calc R . . C 1
H38C H -0.043194 1.657987 0.550379 0.110 Uiso 0.525(17) 1 calc R . . C 1
C36A C -0.1217(9) 1.6343(17) 0.4798(7) 0.054(7) Uani 0.475(17) 1 d . . . C 2
H36A H -0.157437 1.642064 0.475713 0.065 Uiso 0.475(17) 1 calc R . . C 2
C37A C -0.1261(10) 1.632(2) 0.5403(8) 0.067(8) Uani 0.475(17) 1 d . . . C 2
H37D H -0.102192 1.623048 0.562324 0.101 Uiso 0.475(17) 1 calc R . . C 2
H37E H -0.141901 1.699976 0.539921 0.101 Uiso 0.475(17) 1 calc R . . C 2
H37F H -0.152319 1.579629 0.537770 0.101 Uiso 0.475(17) 1 calc R . . C 2
C38A C -0.0446(8) 1.6064(13) 0.5219(7) 0.045(6) Uani 0.475(17) 1 d . . . C 2
H38D H -0.036677 1.602002 0.547275 0.068 Uiso 0.475(17) 1 calc R . . C 2
H38E H -0.035294 1.542136 0.511974 0.068 Uiso 0.475(17) 1 calc R . . C 2
H38F H -0.025415 1.662654 0.514271 0.068 Uiso 0.475(17) 1 calc R . . C 2
C40 C 0.0928(12) 1.232(2) 0.2291(7) 0.102(7) Uani 0.5 1 d D U . A -1
H40A H 0.112837 1.184364 0.245573 0.154 Uiso 0.5 1 calc R . . A -1
H40B H 0.064850 1.194882 0.214422 0.154 Uiso 0.5 1 calc R . . A -1
H40C H 0.114425 1.262247 0.214428 0.154 Uiso 0.5 1 calc R . . A -1
C41 C -0.0300(11) 1.7234(16) 0.2381(7) 0.076(5) Uani 0.5 1 d D U . B -1
C42 C 0.0663(12) 1.421(2) 0.2855(7) 0.097(10) Uani 0.5 1 d D U . A -1
H42 H 0.071243 1.455294 0.307206 0.116 Uiso 0.5 1 calc R . . A -1
C43 C 0.0879(12) 1.329(2) 0.2819(6) 0.097(9) Uani 0.5 1 d D U . A -1
H43 H 0.108219 1.288342 0.299371 0.116 Uiso 0.5 1 calc R . . A -1
C47 C -0.0612(9) 1.525(2) 0.2247(6) 0.080(5) Uani 0.5 1 d D U . B -1
N1 N 0.0197(3) 1.6405(6) 0.4318(2) 0.0424(19) Uani 1 1 d . . . . .
N2 N 0.1676(3) 1.8560(7) 0.5498(3) 0.053(2) Uani 1 1 d . . . . .
N3 N 0.0974(3) 1.9152(8) 0.4409(3) 0.058(2) Uani 1 1 d . . . . .
N4 N 0.1727(3) 1.6168(7) 0.4737(3) 0.056(2) Uani 1 1 d . . . . .
N5 N 0.0862(3) 1.5825(6) 0.5515(2) 0.045(2) Uani 1 1 d . . . . .
N6 N 0.0295(3) 1.8162(5) 0.5074(2) 0.0348(17) Uani 1 1 d . . . . .
N7 N -0.0463(3) 1.8816(7) 0.5046(2) 0.046(2) Uani 1 1 d . . . . .
N8 N 0.0238(3) 1.7616(7) 0.3723(2) 0.047(2) Uani 1 1 d . . . . .
N9 N 0.0606(3) 1.5362(7) 0.3760(2) 0.046(2) Uani 1 1 d . . . . .
N10 N -0.0230(3) 1.6025(7) 0.3233(2) 0.052(2) Uani 1 1 d . U . . .
N11 N -0.0979(3) 1.6244(6) 0.5103(2) 0.047(2) Uani 1 1 d . . . . .
N13 N 0.1043(7) 1.691(2) 0.2797(6) 0.088(7) Uani 0.5 1 d D U . B -1
N14 N 0.0371(8) 1.4618(16) 0.2564(5) 0.076(4) Uani 0.5 1 d D U . A -1
N15 N -0.2538(3) 1.3979(8) 0.4274(3) 0.063(3) Uani 1 1 d . . . . .
N16 N -0.0464(11) 1.8035(16) 0.2328(8) 0.108(7) Uani 0.5 1 d D U . . .
N17 N 0.0734(9) 1.3084(17) 0.2471(5) 0.109(9) Uani 0.5 1 d D U . A -1
N19 N -0.0983(12) 1.489(4) 0.2110(7) 0.16(2) Uani 0.5 1 d D U . B -1
O1 O -0.0723(2) 1.6774(5) 0.38179(18) 0.0443(16) Uani 1 1 d . . . . .
O2 O -0.0418(2) 1.4898(5) 0.38481(17) 0.0406(15) Uani 1 1 d . . . . .
O3 O -0.1133(2) 1.3577(5) 0.37591(18) 0.0423(16) Uani 1 1 d . . . . .
O4 O -0.1618(2) 1.7122(5) 0.3922(2) 0.0515(19) Uani 1 1 d . . . . .
O5 O -0.1909(2) 1.4894(6) 0.4142(2) 0.0527(19) Uani 1 1 d . . . . .
O6 O -0.0986(3) 1.6343(6) 0.45307(19) 0.0518(18) Uani 1 1 d . . . . .
O1W O -0.1632(3) 1.5380(6) 0.3447(2) 0.065(2) Uani 0.5 1 d . . . D 5
O7 O -0.1632(3) 1.5380(6) 0.3447(2) 0.065(2) Uani 0.5 1 d . U . D 6
N21 N -0.1899(11) 1.537(3) 0.2895(7) 0.114(9) Uani 0.5 1 d . U . D 6
C52 C -0.1559(14) 1.538(3) 0.3162(9) 0.100(9) Uani 0.5 1 d . U . D 6
H52 H -0.121720 1.538889 0.313245 0.120 Uiso 0.5 1 calc R . . D 6
C53 C -0.1778(14) 1.518(3) 0.2534(9) 0.112(7) Uani 0.5 1 d . U . D 6
H53A H -0.209167 1.520016 0.235902 0.168 Uiso 0.5 1 calc R . . D 6
H53B H -0.154816 1.571875 0.248432 0.168 Uiso 0.5 1 calc R . . D 6
H53C H -0.161511 1.451552 0.252993 0.168 Uiso 0.5 1 calc R . . D 6
C54 C -0.2456(13) 1.514(3) 0.2845(10) 0.110(7) Uani 0.5 1 d . U . D 6
H54A H -0.261258 1.519526 0.259895 0.165 Uiso 0.5 1 calc R . . D 6
H54B H -0.250292 1.443952 0.292523 0.165 Uiso 0.5 1 calc R . . D 6
H54C H -0.261561 1.562142 0.298019 0.165 Uiso 0.5 1 calc R . . D 6
C2 C 0.1091(4) 1.5880(9) 0.3744(4) 0.063(3) Uani 0.74(3) 1 d . . . E 6
H2A H 0.116287 1.578884 0.350820 0.076 Uiso 0.74(3) 1 calc R . . E 6
H2B H 0.136745 1.554441 0.390996 0.076 Uiso 0.74(3) 1 calc R . . E 6
C7 C 0.1096(5) 1.6994(11) 0.3824(5) 0.056(6) Uani 0.74(3) 1 d . . . E 6
H7A H 0.106443 1.704783 0.407019 0.067 Uiso 0.74(3) 1 calc R . . E 6
H7B H 0.144071 1.723895 0.381357 0.067 Uiso 0.74(3) 1 calc R . . E 6
C8 C 0.0744(4) 1.7745(11) 0.3634(3) 0.066(3) Uani 0.74(3) 1 d . . . E 6
H8A H 0.071829 1.765094 0.338082 0.079 Uiso 0.74(3) 1 calc R . . E 6
H8B H 0.087114 1.844385 0.369523 0.079 Uiso 0.74(3) 1 calc R . . E 6
C2A C 0.1091(4) 1.5880(9) 0.3744(4) 0.063(3) Uani 0.26(3) 1 d . . . E 7
H2AA H 0.128051 1.599543 0.398373 0.076 Uiso 0.26(3) 1 calc R . . E 7
H2AB H 0.129719 1.541956 0.362779 0.076 Uiso 0.26(3) 1 calc R . . E 7
C8A C 0.0744(4) 1.7745(11) 0.3634(3) 0.066(3) Uani 0.26(3) 1 d . . . E 7
H8AA H 0.070032 1.819130 0.342645 0.079 Uiso 0.26(3) 1 calc R . . E 7
H8AB H 0.095695 1.812518 0.382677 0.079 Uiso 0.26(3) 1 calc R . . E 7
C7A C 0.1036(11) 1.685(2) 0.3563(9) 0.024(9) Uani 0.26(3) 1 d . U . E 7
H7AA H 0.090275 1.667364 0.331625 0.028 Uiso 0.26(3) 1 calc R . . E 7
H7AB H 0.138529 1.709737 0.357379 0.028 Uiso 0.26(3) 1 calc R . . E 7
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'
Ni Ni 0.3393 1.1124 '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
N5 Gd1 Ni1 104.57(19) 5_586 . ?
N5 Gd1 O3 69.8(3) 5_586 . ?
N5 Gd1 O4 138.5(3) 5_586 . ?
O1 Gd1 Ni1 34.98(16) . . ?
O1 Gd1 N5 131.7(3) . 5_586 ?
O1 Gd1 O3 122.8(2) . . ?
O1 Gd1 O4 63.1(2) . . ?
O1 Gd1 O5 143.8(2) . . ?
O1 Gd1 O6 83.0(3) . . ?
O1 Gd1 O1W 85.3(3) . . ?
O1 Gd1 O7 85.3(3) . . ?
O2 Gd1 Ni1 34.73(16) . . ?
O2 Gd1 N5 82.6(2) . 5_586 ?
O2 Gd1 O1 68.7(2) . . ?
O2 Gd1 O3 62.8(2) . . ?
O2 Gd1 O4 130.8(2) . . ?
O2 Gd1 O5 145.2(2) . . ?
O2 Gd1 O6 113.2(3) . . ?
O2 Gd1 O1W 94.3(3) . . ?
O2 Gd1 O7 94.3(3) . . ?
O3 Gd1 Ni1 95.72(14) . . ?
O4 Gd1 Ni1 98.06(15) . . ?
O4 Gd1 O3 142.0(2) . . ?
O5 Gd1 Ni1 176.68(19) . . ?
O5 Gd1 N5 78.1(3) . 5_586 ?
O5 Gd1 O3 83.4(2) . . ?
O5 Gd1 O4 80.9(2) . . ?
O5 Gd1 O1W 80.7(3) . . ?
O5 Gd1 O7 80.7(3) . . ?
O6 Gd1 Ni1 93.97(19) . . ?
O6 Gd1 N5 73.5(3) . 5_586 ?
O6 Gd1 O3 143.3(2) . . ?
O6 Gd1 O4 70.6(3) . . ?
O6 Gd1 O5 88.6(3) . . ?
O6 Gd1 O1W 143.4(3) . . ?
O6 Gd1 O7 143.4(3) . . ?
O1W Gd1 Ni1 96.0(2) . . ?
O1W Gd1 N5 136.5(3) . 5_586 ?
O1W Gd1 O3 70.3(3) . . ?
O1W Gd1 O4 73.1(3) . . ?
O7 Gd1 Ni1 96.0(2) . . ?
O7 Gd1 N5 136.5(3) . 5_586 ?
O7 Gd1 O3 70.3(3) . . ?
O7 Gd1 O4 73.1(3) . . ?
N1 Ni1 Gd1 82.2(2) . . ?
N1 Ni1 N10 177.1(3) . . ?
N8 Ni1 Gd1 130.7(3) . . ?
N8 Ni1 N1 87.0(3) . . ?
N8 Ni1 N9 99.3(3) . . ?
N8 Ni1 N10 90.9(3) . . ?
N8 Ni1 O1 91.4(3) . . ?
N8 Ni1 O2 170.0(3) . . ?
N9 Ni1 Gd1 128.7(2) . . ?
N9 Ni1 N1 91.0(3) . . ?
N9 Ni1 N10 87.3(4) . . ?
N10 Ni1 Gd1 100.8(2) . . ?
O1 Ni1 Gd1 40.56(19) . . ?
O1 Ni1 N1 88.0(3) . . ?
O1 Ni1 N9 169.2(3) . . ?
O1 Ni1 N10 94.1(3) . . ?
O1 Ni1 O2 78.7(3) . . ?
O2 Ni1 Gd1 39.33(18) . . ?
O2 Ni1 N1 91.5(3) . . ?
O2 Ni1 N9 90.6(3) . . ?
O2 Ni1 N10 91.0(3) . . ?
C21 Fe1 N6 91.8(3) . . ?
C22 Fe1 C21 90.2(4) . . ?
C22 Fe1 C26 173.4(4) . . ?
C22 Fe1 C27 87.1(4) . . ?
C22 Fe1 N6 94.1(4) . . ?
C26 Fe1 C21 86.6(4) . . ?
C26 Fe1 N6 91.7(4) . . ?
C27 Fe1 C21 176.9(4) . . ?
C27 Fe1 C26 95.9(4) . . ?
C27 Fe1 N6 89.9(3) . . ?
C29 Fe1 C21 91.3(4) . . ?
C29 Fe1 C22 89.4(4) . . ?
C29 Fe1 C26 84.9(4) . . ?
C29 Fe1 C27 87.1(4) . . ?
C29 Fe1 N6 175.3(4) . . ?
C9 Fe2 C9 175.3(7) 2 . ?
C9 Fe2 C31 87.1(7) 2 . ?
C9 Fe2 C31 91.0(7) . . ?
C9 Fe2 C31 91.0(7) 2 2 ?
C9 Fe2 C31 87.1(7) . 2 ?
C9 Fe2 C41 91.4(8) . . ?
C9 Fe2 C41 84.4(8) . 2 ?
C9 Fe2 C41 84.4(8) 2 . ?
C9 Fe2 C41 91.4(8) 2 2 ?
C9 Fe2 C47 99.3(8) . . ?
C9 Fe2 C47 82.8(8) 2 . ?
C9 Fe2 C47 99.3(8) 2 2 ?
C9 Fe2 C47 82.8(8) . 2 ?
C9 Fe2 N14 87.0(6) . 2 ?
C9 Fe2 N14 97.1(6) . . ?
C9 Fe2 N14 97.1(7) 2 2 ?
C9 Fe2 N14 87.0(6) 2 . ?
C31 Fe2 C31 131.1(16) . 2 ?
C41 Fe2 C31 91.2(13) . . ?
C41 Fe2 C31 91.2(13) 2 2 ?
C41 Fe2 C31 40.1(11) . 2 ?
C41 Fe2 C31 40.1(11) 2 . ?
C41 Fe2 C41 51.9(18) 2 . ?
C41 Fe2 C47 142.1(14) 2 . ?
C41 Fe2 C47 90.2(14) 2 2 ?
C41 Fe2 C47 90.2(14) . . ?
C41 Fe2 C47 142.1(14) . 2 ?
C41 Fe2 N14 124.6(11) 2 . ?
C41 Fe2 N14 124.6(11) . 2 ?
C41 Fe2 N14 170.6(10) . . ?
C41 Fe2 N14 170.6(10) 2 2 ?
C47 Fe2 C31 169.6(10) . . ?
C47 Fe2 C31 51.8(13) . 2 ?
C47 Fe2 C31 169.6(10) 2 2 ?
C47 Fe2 C31 51.8(13) 2 . ?
C47 Fe2 C47 128(2) . 2 ?
N14 Fe2 C31 144.2(11) . 2 ?
N14 Fe2 C31 144.2(11) 2 . ?
N14 Fe2 C31 84.5(10) . . ?
N14 Fe2 C31 84.5(10) 2 2 ?
N14 Fe2 C47 36.2(11) . 2 ?
N14 Fe2 C47 36.2(11) 2 . ?
N14 Fe2 C47 92.6(13) . . ?
N14 Fe2 C47 92.6(13) 2 2 ?
N14 Fe2 N14 60.4(13) 2 . ?
C5 C1 H1 120.8 . . ?
C17 C1 H1 120.8 . . ?
C17 C1 C5 118.3(11) . . ?
C11 C3 H3 119.7 . . ?
C11 C3 C13 120.6(11) . . ?
C13 C3 H3 119.7 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C4 H4A 109.5 . . ?
O3 C4 H4B 109.5 . . ?
O3 C4 H4C 109.5 . . ?
C1 C5 H5 120.7 . . ?
C15 C5 C1 118.6(10) . . ?
C15 C5 H5 120.7 . . ?
C10 C6 H6 125.1 . . ?
C10 C6 N6 109.8(10) . . ?
N6 C6 H6 125.1 . . ?
N10 C9 Fe2 174.9(10) . . ?
C6 C10 H10 127.2 . . ?
N7 C10 C6 105.7(10) . . ?
N7 C10 H10 127.2 . . ?
C3 C11 H11 119.0 . . ?
C3 C11 C20 121.9(11) . . ?
C20 C11 H11 119.0 . . ?
C20 C12 H12 116.0 . . ?
N9 C12 H12 116.0 . . ?
N9 C12 C20 128.1(9) . . ?
C3 C13 H13 121.7 . . ?
C14 C13 C3 116.6(10) . . ?
C14 C13 H13 121.7 . . ?
C13 C14 C18 123.7(9) . . ?
O3 C14 C13 123.7(9) . . ?
O3 C14 C18 112.5(8) . . ?
C5 C15 C19 123.8(10) . . ?
C5 C15 O4 125.3(9) . . ?
O4 C15 C19 110.8(9) . . ?
C24 C16 H16 114.9 . . ?
N8 C16 H16 114.9 . . ?
N8 C16 C24 130.3(9) . . ?
C1 C17 H17 118.0 . . ?
C1 C17 C24 124.1(11) . . ?
C24 C17 H17 118.0 . . ?
C20 C18 C14 115.3(9) . . ?
O2 C18 C14 117.4(8) . . ?
O2 C18 C20 127.2(9) . . ?
C24 C19 C15 116.8(9) . . ?
O1 C19 C15 119.1(8) . . ?
O1 C19 C24 124.1(9) . . ?
C11 C20 C12 116.7(10) . . ?
C11 C20 C18 121.6(10) . . ?
C18 C20 C12 121.5(9) . . ?
N3 C21 Fe1 178.7(9) . . ?
N2 C22 Fe1 179.5(11) . . ?
N6 C23 H23 124.1 . . ?
N7 C23 H23 124.1 . . ?
N7 C23 N6 111.9(9) . . ?
C17 C24 C16 118.9(10) . . ?
C17 C24 C19 118.3(10) . . ?
C19 C24 C16 122.8(9) . . ?
N15 C25 H25 116.3 . . ?
O5 C25 H25 116.3 . . ?
O5 C25 N15 127.3(12) . . ?
N1 C26 Fe1 173.0(8) . . ?
N5 C27 Fe1 174.8(9) . . ?
N4 C29 Fe1 177.6(9) . . ?
N14 C30 H30 122.5 . . ?
N14 C30 N17 115(2) . . ?
N17 C30 H30 122.5 . . ?
N13 C31 Fe2 176(2) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N15 C33 H33A 109.5 . . ?
N15 C33 H33B 109.5 . . ?
N15 C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N15 C34 H34A 109.5 . . ?
N15 C34 H34B 109.5 . . ?
N15 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C35 H35A 109.5 . . ?
O4 C35 H35B 109.5 . . ?
O4 C35 H35C 109.5 . . ?
N11 C36 H36 119.1 . . ?
O6 C36 H36 119.1 . . ?
O6 C36 N11 121.8(15) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N11 C37 H37A 109.5 . . ?
N11 C37 H37B 109.5 . . ?
N11 C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N11 C38 H38A 109.5 . . ?
N11 C38 H38B 109.5 . . ?
N11 C38 H38C 109.5 . . ?
N11 C36A H36A 119.0 . . ?
N11 C36A O6 122.0(19) . . ?
O6 C36A H36A 119.0 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
N11 C37A H37D 109.5 . . ?
N11 C37A H37E 109.5 . . ?
N11 C37A H37F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
N11 C38A H38D 109.5 . . ?
N11 C38A H38E 109.5 . . ?
N11 C38A H38F 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N17 C40 H40A 109.5 . . ?
N17 C40 H40B 109.5 . . ?
N17 C40 H40C 109.5 . . ?
N16 C41 Fe2 176(3) . . ?
C43 C42 H42 121.6 . . ?
C43 C42 N14 117(3) . . ?
N14 C42 H42 121.6 . . ?
C42 C43 H43 128.3 . . ?
C42 C43 N17 103(2) . . ?
N17 C43 H43 128.3 . . ?
N19 C47 Fe2 177(4) . . ?
C26 N1 Ni1 154.9(7) . . ?
C27 N5 Gd1 164.7(7) . 5_586 ?
C6 N6 Fe1 127.4(7) . . ?
C23 N6 Fe1 127.7(7) . . ?
C23 N6 C6 104.6(8) . . ?
C10 N7 C32 125.4(10) . . ?
C23 N7 C10 107.8(8) . . ?
C23 N7 C32 126.8(10) . . ?
C16 N8 Ni1 123.5(7) . . ?
C16 N8 C8 116.4(9) . . ?
C16 N8 C8A 116.4(9) . . ?
C8 N8 Ni1 120.0(8) . . ?
C8A N8 Ni1 120.0(8) . . ?
C12 N9 Ni1 124.5(7) . . ?
C12 N9 C2 114.6(9) . . ?
C12 N9 C2A 114.6(9) . . ?
C2 N9 Ni1 120.6(7) . . ?
C2A N9 Ni1 120.6(7) . . ?
C9 N10 Ni1 157.3(9) . . ?
C36 N11 C37 120.7(15) . . ?
C36 N11 C38 121.0(15) . . ?
C37 N11 C38 118.3(16) . . ?
C36A N11 C37A 119.6(17) . . ?
C36A N11 C38A 127.7(16) . . ?
C38A N11 C37A 112.8(16) . . ?
C30 N14 Fe2 131.0(16) . . ?
C30 N14 C42 99(2) . . ?
C42 N14 Fe2 130.0(17) . . ?
C25 N15 C33 124.6(11) . . ?
C25 N15 C34 119.1(11) . . ?
C34 N15 C33 116.2(10) . . ?
C30 N17 C40 127.1(16) . . ?
C30 N17 C43 106(2) . . ?
C43 N17 C40 126.1(16) . . ?
Ni1 O1 Gd1 104.5(3) . . ?
C19 O1 Gd1 123.7(6) . . ?
C19 O1 Ni1 126.4(6) . . ?
Ni1 O2 Gd1 105.9(3) . . ?
C18 O2 Gd1 129.2(6) . . ?
C18 O2 Ni1 124.2(6) . . ?
C4 O3 Gd1 124.6(6) . . ?
C14 O3 Gd1 116.0(5) . . ?
C14 O3 C4 118.7(8) . . ?
C15 O4 Gd1 115.7(5) . . ?
C15 O4 C35 117.3(9) . . ?
C35 O4 Gd1 125.1(7) . . ?
C25 O5 Gd1 143.6(8) . . ?
C36 O6 Gd1 136.7(10) . . ?
C36A O6 Gd1 131.5(13) . . ?
C52 O7 Gd1 137.0(19) . . ?
C52 N21 C53 121(3) . . ?
C52 N21 C54 131(3) . . ?
C54 N21 C53 104(3) . . ?
O7 C52 N21 125(4) . . ?
O7 C52 H52 117.7 . . ?
N21 C52 H52 117.7 . . ?
N21 C53 H53A 109.5 . . ?
N21 C53 H53B 109.5 . . ?
N21 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N21 C54 H54A 109.5 . . ?
N21 C54 H54B 109.5 . . ?
N21 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N9 C2 H2A 108.7 . . ?
N9 C2 H2B 108.7 . . ?
N9 C2 C7 114.1(10) . . ?
H2A C2 H2B 107.6 . . ?
C7 C2 H2A 108.7 . . ?
C7 C2 H2B 108.7 . . ?
C2 C7 H7A 106.1 . . ?
C2 C7 H7B 106.1 . . ?
H7A C7 H7B 106.3 . . ?
C8 C7 C2 124.8(15) . . ?
C8 C7 H7A 106.1 . . ?
C8 C7 H7B 106.1 . . ?
N8 C8 H8A 109.8 . . ?
N8 C8 H8B 109.8 . . ?
C7 C8 N8 109.6(10) . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N9 C2A H2AA 108.6 . . ?
N9 C2A H2AB 108.6 . . ?
H2AA C2A H2AB 107.6 . . ?
C7A C2A N9 114.5(15) . . ?
C7A C2A H2AA 108.6 . . ?
C7A C2A H2AB 108.6 . . ?
N8 C8A H8AA 107.3 . . ?
N8 C8A H8AB 107.3 . . ?
H8AA C8A H8AB 106.9 . . ?
C7A C8A N8 120.2(15) . . ?
C7A C8A H8AA 107.3 . . ?
C7A C8A H8AB 107.3 . . ?
C2A C7A C8A 128(2) . . ?
C2A C7A H7AA 105.3 . . ?
C2A C7A H7AB 105.3 . . ?
C8A C7A H7AA 105.3 . . ?
C8A C7A H7AB 105.3 . . ?
H7AA C7A H7AB 106.0 . . ?
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 Ni1 3.4433(13) . ?
Gd1 N5 2.463(8) 5_586 ?
Gd1 O1 2.312(6) . ?
Gd1 O2 2.269(6) . ?
Gd1 O3 2.612(6) . ?
Gd1 O4 2.571(6) . ?
Gd1 O5 2.334(7) . ?
Gd1 O6 2.329(8) . ?
Gd1 O1W 2.360(8) . ?
Gd1 O7 2.360(8) . ?
Ni1 N1 2.111(9) . ?
Ni1 N8 2.023(8) . ?
Ni1 N9 2.054(9) . ?
Ni1 N10 2.111(9) . ?
Ni1 O1 2.039(7) . ?
Ni1 O2 2.040(6) . ?
Fe1 C21 1.958(10) . ?
Fe1 C22 1.935(12) . ?
Fe1 C26 1.946(11) . ?
Fe1 C27 1.946(10) . ?
Fe1 C29 1.922(10) . ?
Fe1 N6 1.967(7) . ?
Fe2 C9 1.935(12) 2 ?
Fe2 C9 1.935(12) . ?
Fe2 C31 1.951(17) 2 ?
Fe2 C31 1.951(17) . ?
Fe2 C41 1.939(17) . ?
Fe2 C41 1.939(17) 2 ?
Fe2 C47 1.949(17) . ?
Fe2 C47 1.949(17) 2 ?
Fe2 N14 1.95(2) . ?
Fe2 N14 1.95(2) 2 ?
C1 H1 0.9500 . ?
C1 C5 1.393(17) . ?
C1 C17 1.379(17) . ?
C3 H3 0.9500 . ?
C3 C11 1.345(16) . ?
C3 C13 1.406(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 O3 1.427(12) . ?
C5 H5 0.9500 . ?
C5 C15 1.372(16) . ?
C6 H6 0.9500 . ?
C6 C10 1.362(14) . ?
C6 N6 1.370(13) . ?
C9 N10 1.136(14) . ?
C10 H10 0.9500 . ?
C10 N7 1.361(14) . ?
C11 H11 0.9500 . ?
C11 C20 1.365(14) . ?
C12 H12 0.9500 . ?
C12 C20 1.503(15) . ?
C12 N9 1.267(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(15) . ?
C14 C18 1.421(13) . ?
C14 O3 1.383(12) . ?
C15 C19 1.418(13) . ?
C15 O4 1.401(12) . ?
C16 H16 0.9500 . ?
C16 C24 1.468(15) . ?
C16 N8 1.244(13) . ?
C17 H17 0.9500 . ?
C17 C24 1.388(16) . ?
C18 C20 1.389(14) . ?
C18 O2 1.317(11) . ?
C19 C24 1.408(13) . ?
C19 O1 1.320(11) . ?
C21 N3 1.140(13) . ?
C22 N2 1.170(14) . ?
C23 H23 0.9500 . ?
C23 N6 1.329(11) . ?
C23 N7 1.322(12) . ?
C25 H25 0.9500 . ?
C25 N15 1.278(13) . ?
C25 O5 1.197(13) . ?
C26 N1 1.138(12) . ?
C27 N5 1.169(12) . ?
C29 N4 1.164(13) . ?
C30 H30 0.9500 . ?
C30 N14 1.357(10) . ?
C30 N17 1.365(10) . ?
C31 N13 1.17(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 N7 1.445(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 N15 1.479(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 N15 1.444(17) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 O4 1.427(12) . ?
C36 H36 0.9500 . ?
C36 N11 1.34(2) . ?
C36 O6 1.23(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 N11 1.41(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 N11 1.43(2) . ?
C36A H36A 0.9500 . ?
C36A N11 1.25(3) . ?
C36A O6 1.32(2) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C37A N11 1.53(3) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C38A N11 1.44(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 N17 1.388(15) . ?
C41 N16 1.14(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.360(10) . ?
C42 N14 1.361(10) . ?
C43 H43 0.9500 . ?
C43 N17 1.373(10) . ?
C47 N19 1.14(2) . ?
N8 C8 1.482(13) . ?
N8 C8A 1.482(13) . ?
N9 C2 1.487(12) . ?
N9 C2A 1.487(12) . ?
O7 C52 1.18(3) . ?
N21 C52 1.25(4) . ?
N21 C53 1.53(4) . ?
N21 C54 1.50(4) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C7 1.491(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.47(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C7A 1.44(3) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C7A 1.47(3) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
