#------------------------------------------------------------------------------
#$Date: 2017-04-25 04:05:41 +0200 (mar 25 de abr de 2017) $
#$Revision: 195740 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/27/7042772.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_7042772
loop_
_publ_author_name
'Liu, Mei-Jiao'
'Hu, kong-Qiu'
'Liu, Cai-Ming'
'Cui, Ai-Li'
'Kou, Hui-Zhong'
_publ_section_title
;
 Metallocyclic Ni4Ln2M2 single-molecule magnets
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00948H
_journal_year                    2017
_chemical_formula_moiety
'C96 H100 Fe2 Gd2 N20 Ni4 O18, 4(C3 H7 N O), 2(C2 H3 N), 10(H2 O), 4(O)'
_chemical_formula_sum            'C112 H162 Fe2 Gd2 N26 Ni4 O36'
_chemical_formula_weight         3109.64
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-03-13 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.6060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.0731(2)
_cell_length_b                   15.9253(2)
_cell_length_c                   27.5474(3)
_cell_measurement_reflns_used    19679
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.5760
_cell_measurement_theta_min      3.9470
_cell_volume                     6881.56(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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-98
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35727
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.998
_diffrn_reflns_theta_min         3.555
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.029
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             3191
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.361
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         12241
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0654
_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)+(0.0448P)²+67.8616P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11593
_reflns_number_total             12241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00948h2.cif
_cod_data_source_block           7
_cod_original_cell_volume        6881.55(15)
_cod_database_code               7042772
_shelxl_version_number           2013-2
_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   0.917
_shelx_estimated_absorpt_t_min   0.777
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9-C109
 1.25 with sigma of 0.01
 C109-N11
 1.3 with sigma of 0.01
 N11-C107 = N11-C108
 1.45 with sigma of 0.01
 O9-N11
 2.26 with sigma of 0.01
 C109-C108 = C109-C107
 2.4 with sigma of 0.01
3. Restrained planarity
 O9, C109, N11, C108, C107
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C109)
\\sim Ueq, Uanis(O4W) \\sim Ueq, Uanis(O8W) \\sim Ueq, Uanis(N11) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,
 H6WB), O7W(H7WA,H7WB)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C29(H29A,H29B), C31(H31A,H31B)
5.c Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C107(H10C,H10D,H10E), C108(H10F,H10G,H10H), C110(H11A,H11B,H11C),
 C112(H11D,H11E,H11F)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C13(H13), C14(H14), C15(H15),
 C24(H24), C25(H25), C26(H26), C28(H28), C32(H32), C34(H34), C35(H35), C36(H36),
  C109(H109), C111(H111)
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C113(H11G,H11H,H11I)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Gd1 Gd -0.56859(2) -0.59687(2) -0.65981(2) 0.02420(11) Uani 1 1 d . .
Ni1 Ni -0.77680(7) -0.50978(7) -0.74317(5) 0.0361(2) Uani 1 1 d . .
Ni2 Ni -0.35996(7) -0.68303(6) -0.57772(5) 0.0343(2) Uani 1 1 d . .
Fe1 Fe -0.86194(7) -0.48468(8) -0.60737(5) 0.0344(3) Uani 1 1 d . .
C1 C -0.7515(4) -0.6915(4) -0.7611(3) 0.0219(13) Uani 1 1 d . .
C2 C -0.6976(4) -0.7542(4) -0.7547(3) 0.0248(14) Uani 1 1 d . .
C3 C -0.7273(6) -0.8344(5) -0.7775(4) 0.041(2) Uani 1 1 d . .
H3 H -0.6891 -0.8768 -0.7708 0.050 Uiso 1 1 calc R .
C4 C -0.8138(6) -0.8530(5) -0.8104(5) 0.054(3) Uani 1 1 d . .
H4 H -0.8347 -0.9079 -0.8262 0.065 Uiso 1 1 calc R .
C5 C -0.8678(5) -0.7913(5) -0.8195(4) 0.043(2) Uani 1 1 d . .
H5 H -0.9266 -0.8038 -0.8422 0.051 Uiso 1 1 calc R .
C6 C -0.8385(5) -0.7094(4) -0.7961(3) 0.0272(15) Uani 1 1 d . .
C7 C -0.9023(4) -0.6474(5) -0.8128(3) 0.0288(15) Uani 1 1 d . .
H7 H -0.9590 -0.6673 -0.8345 0.035 Uiso 1 1 calc R .
C8 C -0.9683(4) -0.5196(5) -0.8261(4) 0.0328(17) Uani 1 1 d . .
H8A H -0.9704 -0.5076 -0.7919 0.039 Uiso 1 1 calc R .
H8B H -1.0187 -0.5542 -0.8572 0.039 Uiso 1 1 calc R .
C9 C -0.9736(5) -0.4360(6) -0.8566(4) 0.044(2) Uani 1 1 d . .
C10 C -0.9102(5) -0.3730(5) -0.8065(4) 0.0394(19) Uani 1 1 d . .
H10A H -0.9234 -0.3166 -0.8255 0.047 Uiso 1 1 calc R .
H10B H -0.9181 -0.3710 -0.7744 0.047 Uiso 1 1 calc R .
C11 C -0.7742(4) -0.3313(4) -0.7691(3) 0.0240(14) Uani 1 1 d . .
H11 H -0.8030 -0.2795 -0.7871 0.029 Uiso 1 1 calc R .
C12 C -0.6838(4) -0.3309(4) -0.7374(3) 0.0204(13) Uani 1 1 d . .
C13 C -0.6484(5) -0.2554(4) -0.7390(3) 0.0267(15) Uani 1 1 d . .
H13 H -0.6848 -0.2090 -0.7616 0.032 Uiso 1 1 calc R .
C14 C -0.5628(5) -0.2473(4) -0.7087(3) 0.0289(15) Uani 1 1 d . .
H14 H -0.5407 -0.1963 -0.7113 0.035 Uiso 1 1 calc R .
C15 C -0.5083(4) -0.3143(4) -0.6741(3) 0.0254(14) Uani 1 1 d . .
H15 H -0.4489 -0.3094 -0.6534 0.031 Uiso 1 1 calc R .
C16 C -0.5409(4) -0.3871(4) -0.6703(3) 0.0188(13) Uani 1 1 d . .
C17 C -0.6290(4) -0.3982(4) -0.7021(3) 0.0189(13) Uani 1 1 d . .
C18 C -0.9602(6) -0.4496(7) -0.9043(4) 0.056(3) Uani 1 1 d . .
H18A H -0.9640 -0.3956 -0.9230 0.084 Uiso 1 1 calc R .
H18B H -1.0042 -0.4876 -0.9368 0.084 Uiso 1 1 calc R .
H18C H -0.9038 -0.4743 -0.8841 0.084 Uiso 1 1 calc R .
C19 C -1.0631(6) -0.4003(7) -0.8877(6) 0.074(4) Uani 1 1 d . .
H19A H -1.0695 -0.3468 -0.9078 0.111 Uiso 1 1 calc R .
H19B H -1.0707 -0.3914 -0.8563 0.111 Uiso 1 1 calc R .
H19C H -1.1061 -0.4401 -0.9190 0.111 Uiso 1 1 calc R .
C20 C -0.5603(5) -0.7826(5) -0.7283(4) 0.0379(18) Uani 1 1 d . .
H20A H -0.5472 -0.8344 -0.7046 0.057 Uiso 1 1 calc GR .
H20B H -0.5072 -0.7533 -0.7121 0.057 Uiso 1 1 calc GR .
H20C H -0.5908 -0.7965 -0.7722 0.057 Uiso 1 1 calc GR .
C21 C -0.4034(5) -0.4405(5) -0.5862(4) 0.0374(19) Uani 1 1 d . .
H21A H -0.3734 -0.4324 -0.6034 0.056 Uiso 1 1 calc GR .
H21B H -0.3788 -0.4885 -0.5577 0.056 Uiso 1 1 calc GR .
H21C H -0.3977 -0.3899 -0.5637 0.056 Uiso 1 1 calc GR .
C22 C -0.4915(4) -0.7739(4) -0.5797(3) 0.0201(13) Uani 1 1 d . .
C23 C -0.5737(4) -0.7779(4) -0.5970(3) 0.0225(14) Uani 1 1 d . .
C24 C -0.6083(5) -0.8511(5) -0.5943(3) 0.0278(15) Uani 1 1 d . .
H24 H -0.6652 -0.8523 -0.6083 0.033 Uiso 1 1 calc R .
C25 C -0.5573(5) -0.9238(4) -0.5704(3) 0.0291(16) Uani 1 1 d . .
H25 H -0.5794 -0.9748 -0.5677 0.035 Uiso 1 1 calc R .
C26 C -0.4763(5) -0.9214(4) -0.5512(3) 0.0282(15) Uani 1 1 d . .
H26 H -0.4422 -0.9707 -0.5346 0.034 Uiso 1 1 calc R .
C27 C -0.4417(4) -0.8472(4) -0.5555(3) 0.0227(14) Uani 1 1 d . .
C28 C -0.3522(4) -0.8502(4) -0.5295(3) 0.0238(14) Uani 1 1 d . .
H28 H -0.3219 -0.9002 -0.5081 0.029 Uiso 1 1 calc R .
C29 C -0.2185(4) -0.8079(5) -0.4963(3) 0.0277(15) Uani 1 1 d . .
H29A H -0.2064 -0.8670 -0.4819 0.033 Uiso 1 1 calc R .
H29B H -0.1873 -0.7715 -0.4590 0.033 Uiso 1 1 calc R .
C30 C -0.1846(4) -0.7917(4) -0.5320(3) 0.0243(14) Uani 1 1 d . .
C31 C -0.1875(4) -0.6985(4) -0.5463(3) 0.0260(14) Uani 1 1 d . .
H31A H -0.1590 -0.6661 -0.5073 0.031 Uiso 1 1 calc R .
H31B H -0.1549 -0.6895 -0.5618 0.031 Uiso 1 1 calc R .
C32 C -0.2851(4) -0.6193(4) -0.6353(3) 0.0215(13) Uani 1 1 d . .
H32 H -0.2362 -0.6104 -0.6328 0.026 Uiso 1 1 calc R .
C33 C -0.3636(4) -0.5792(4) -0.6872(3) 0.0197(13) Uani 1 1 d . .
C34 C -0.3627(5) -0.5432(4) -0.7334(3) 0.0240(14) Uani 1 1 d . .
H34 H -0.3107 -0.5407 -0.7273 0.029 Uiso 1 1 calc R .
C35 C -0.4351(5) -0.5118(4) -0.7866(3) 0.0292(16) Uani 1 1 d . .
H35 H -0.4335 -0.4885 -0.8177 0.035 Uiso 1 1 calc R .
C36 C -0.5117(5) -0.5137(4) -0.7957(3) 0.0253(14) Uani 1 1 d . .
H36 H -0.5622 -0.4916 -0.8327 0.030 Uiso 1 1 calc R .
C37 C -0.5139(4) -0.5477(4) -0.7507(3) 0.0187(13) Uani 1 1 d . .
C38 C -0.4394(4) -0.5808(4) -0.6950(3) 0.0171(12) Uani 1 1 d . .
C39 C -0.0898(5) -0.8159(5) -0.4886(4) 0.0376(18) Uani 1 1 d . .
H39A H -0.0840 -0.8756 -0.4780 0.056 Uiso 1 1 calc R .
H39B H -0.0596 -0.7822 -0.4506 0.056 Uiso 1 1 calc R .
H39C H -0.0652 -0.8053 -0.5096 0.056 Uiso 1 1 calc R .
C40 C -0.2314(5) -0.8446(5) -0.5908(3) 0.0336(17) Uani 1 1 d . .
H40A H -0.2283 -0.9039 -0.5802 0.050 Uiso 1 1 calc R .
H40B H -0.2048 -0.8368 -0.6106 0.050 Uiso 1 1 calc R .
H40C H -0.2912 -0.8270 -0.6195 0.050 Uiso 1 1 calc R .
C41 C -0.6824(6) -0.6888(5) -0.6122(4) 0.043(2) Uani 1 1 d . .
H41A H -0.7335 -0.7204 -0.6448 0.064 Uiso 1 1 calc GR .
H41B H -0.6963 -0.6290 -0.6164 0.064 Uiso 1 1 calc GR .
H41C H -0.6621 -0.7087 -0.5714 0.064 Uiso 1 1 calc GR .
C42 C -0.6653(5) -0.5355(7) -0.8146(3) 0.044(2) Uani 1 1 d . .
H42A H -0.6663 -0.4757 -0.8235 0.066 Uiso 1 1 calc GR .
H42B H -0.7126 -0.5480 -0.8140 0.066 Uiso 1 1 calc GR .
H42C H -0.6711 -0.5692 -0.8468 0.066 Uiso 1 1 calc GR .
C101 C -0.8159(4) -0.4944(5) -0.6511(3) 0.0261(15) Uani 1 1 d . .
C102 C -0.7627(4) -0.4258(4) -0.5394(3) 0.0240(14) Uani 1 1 d . .
C103 C -0.9106(5) -0.3742(7) -0.6459(4) 0.048(2) Uani 1 1 d . .
C104 C -0.8080(7) -0.5920(6) -0.5667(5) 0.049(2) Uani 1 1 d . .
C105 C -0.9634(6) -0.5427(8) -0.6739(5) 0.064(3) Uani 1 1 d . .
C106 C -0.9085(6) -0.4760(7) -0.5640(5) 0.054(3) Uani 1 1 d . .
C107 C -1.0879(10) -0.3222(13) -0.5117(11) 0.227(16) Uani 1 1 d D .
H10C H -1.1042 -0.3778 -0.5071 0.341 Uiso 1 1 calc R .
H10D H -1.0485 -0.2958 -0.4708 0.341 Uiso 1 1 calc R .
H10E H -1.0599 -0.3279 -0.5306 0.341 Uiso 1 1 calc R .
C108 C -1.1488(17) -0.1851(13) -0.5624(13) 0.259(19) Uani 1 1 d D .
H10F H -1.0875 -0.1745 -0.5379 0.389 Uiso 1 1 calc R .
H10G H -1.1733 -0.1450 -0.5506 0.389 Uiso 1 1 calc R .
H10H H -1.1765 -0.1787 -0.6067 0.389 Uiso 1 1 calc R .
C109 C -1.2389(8) -0.2982(9) -0.5799(6) 0.111(5) Uani 1 1 d D U
H109 H -1.2454 -0.3555 -0.5741 0.133 Uiso 1 1 calc R .
C110 C -0.5721(6) -0.2139(5) -0.5806(4) 0.045(2) Uani 1 1 d . .
H11A H -0.5158 -0.2400 -0.5580 0.068 Uiso 1 1 calc R .
H11B H -0.5692 -0.1673 -0.5562 0.068 Uiso 1 1 calc R .
H11C H -0.5903 -0.1928 -0.6207 0.068 Uiso 1 1 calc R .
C111 C -0.6093(6) -0.3519(5) -0.5712(4) 0.0395(19) Uani 1 1 d . .
H111 H -0.6515 -0.3895 -0.5787 0.047 Uiso 1 1 calc R .
C112 C -0.7195(7) -0.2482(8) -0.6237(5) 0.067(3) Uani 1 1 d . .
H11D H -0.7537 -0.2953 -0.6273 0.100 Uiso 1 1 calc R .
H11E H -0.7428 -0.2285 -0.6653 0.100 Uiso 1 1 calc R .
H11F H -0.7211 -0.2023 -0.6007 0.100 Uiso 1 1 calc R .
C113 C -0.3286(12) -0.1615(11) -0.5154(9) 0.115(6) Uani 1 1 d . U
H11G H -0.3909 -0.1608 -0.5412 0.172 Uiso 1 1 calc GR .
H11H H -0.3036 -0.1596 -0.4714 0.172 Uiso 1 1 calc GR .
H11I H -0.3104 -0.2129 -0.5236 0.172 Uiso 1 1 calc GR .
C114 C -0.3003(7) -0.0889(7) -0.5301(5) 0.055(3) Uani 1 1 d . .
N1 N -0.7894(4) -0.5005(4) -0.6774(3) 0.0236(12) Uani 1 1 d . .
N3 N -0.7067(4) -0.3877(3) -0.4982(3) 0.0229(12) Uani 1 1 d . .
N6 N -0.9344(6) -0.3083(7) -0.6656(5) 0.075(3) Uani 1 1 d . .
N2 N -0.7759(7) -0.6540(6) -0.5443(5) 0.067(3) Uani 1 1 d . .
N4 N -1.0233(6) -0.5774(9) -0.7126(5) 0.097(4) Uani 1 1 d . U
N5 N -0.9351(7) -0.4696(7) -0.5381(5) 0.081(3) Uani 1 1 d . U
N9 N -0.8906(4) -0.5682(4) -0.8013(3) 0.0266(13) Uani 1 1 d . .
N10 N -0.8200(4) -0.3926(4) -0.7760(3) 0.0270(13) Uani 1 1 d . .
N7 N -0.3103(3) -0.7927(3) -0.5324(2) 0.0205(11) Uani 1 1 d . .
N8 N -0.2745(3) -0.6654(3) -0.5925(2) 0.0196(11) Uani 1 1 d . .
N11 N -1.1622(7) -0.2713(9) -0.5505(6) 0.135(6) Uani 1 1 d D U
N12 N -0.6324(4) -0.2752(4) -0.5910(3) 0.0364(15) Uani 1 1 d . .
N13 N -0.2781(7) -0.0369(6) -0.5412(4) 0.068(3) Uani 1 1 d . .
O5 O -0.7168(3) -0.6168(3) -0.73515(19) 0.0187(9) Uani 1 1 d . .
O6 O -0.6553(3) -0.4729(3) -0.6976(2) 0.0194(9) Uani 1 1 d . .
O8 O -0.6133(3) -0.7289(3) -0.7225(2) 0.0227(10) Uani 1 1 d . .
O7 O -0.4923(3) -0.4563(3) -0.6360(2) 0.0195(9) Uani 1 1 d . .
O2 O -0.4667(3) -0.7014(3) -0.58765(19) 0.0184(9) Uani 1 1 d . .
O1 O -0.4472(3) -0.6152(3) -0.65425(18) 0.0156(8) Uani 1 1 d . .
O3 O -0.6168(3) -0.7012(3) -0.6183(2) 0.0233(10) Uani 1 1 d . .
O4 O -0.5857(3) -0.5552(3) -0.7549(2) 0.0217(10) Uani 1 1 d . .
O9 O -1.3054(6) -0.2566(8) -0.6150(5) 0.110(4) Uani 1 1 d D .
O10 O -0.5348(4) -0.3797(3) -0.5427(2) 0.0351(12) Uani 1 1 d . .
O1W O -0.5349(3) -0.5439(3) -0.5683(2) 0.0312(12) Uani 1 1 d . .
H1WA H -0.5134 -0.5674 -0.5359 0.019(19) Uiso 1 1 d R .
H1WB H -0.5369 -0.5062 -0.5604 0.007(19) Uiso 1 1 d R .
O2W O -0.8806(5) -0.3656(6) -0.1596(4) 0.083(3) Uani 1 1 d . .
H2WA H -0.9073 -0.3633 -0.1986 0.100 Uiso 1 1 d R .
H2WB H -0.8650 -0.3166 -0.1442 0.100 Uiso 1 1 d R .
O3W O -0.9130(7) -0.7562(7) -0.2059(5) 0.110(4) Uani 1 1 d . .
O4W O -0.8604(7) -0.3638(6) -0.3180(5) 0.107(4) Uani 1 1 d . U
H4WA H -0.8732 -0.3928 -0.3486 0.128 Uiso 1 1 d R .
H4WB H -0.8922 -0.3794 -0.3090 0.128 Uiso 1 1 d R .
O5W O -0.7270(15) -0.4457(16) -0.2001(9) 0.281(13) Uani 1 1 d . .
H5WA H -0.7697 -0.4219 -0.2327 0.337 Uiso 1 1 d R .
H5WB H -0.7375 -0.4524 -0.1748 0.337 Uiso 1 1 d R .
O6W O -0.9049(4) -0.4618(5) -0.4193(3) 0.066(2) Uani 1 1 d . .
H6WA H -0.9111 -0.4610 -0.4527 0.079 Uiso 1 1 d R .
H6WB H -0.9355 -0.5010 -0.4216 0.079 Uiso 1 1 d R .
O7W O -0.7402(5) -0.4789(6) -0.0999(4) 0.091(3) Uani 1 1 d . .
H7WA H -0.7651 -0.5261 -0.1088 0.109 Uiso 1 1 d R .
H7WB H -0.7746 -0.4426 -0.1044 0.109 Uiso 1 1 d R .
O8W O -0.8280(11) -0.6195(13) -0.1772(10) 0.217(9) Uani 1 1 d . U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1650 3.9040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
Ni1 Gd1 Ni2 179.30(3) . .
O5 Gd1 Ni1 32.43(11) . .
O5 Gd1 Ni2 147.61(11) . .
O5 Gd1 O6 63.45(15) . .
O5 Gd1 O8 64.35(15) . .
O5 Gd1 O7 124.65(14) . .
O5 Gd1 O2 126.00(15) . .
O5 Gd1 O1 136.44(14) . .
O5 Gd1 O3 71.40(15) . .
O5 Gd1 O4 80.82(15) . .
O6 Gd1 Ni1 32.62(11) . .
O6 Gd1 Ni2 147.05(11) . .
O6 Gd1 O8 122.76(15) . .
O6 Gd1 O7 63.03(14) . .
O6 Gd1 O2 159.60(15) . .
O6 Gd1 O3 111.04(15) . .
O6 Gd1 O4 74.92(15) . .
O8 Gd1 Ni1 96.34(11) . .
O8 Gd1 Ni2 83.59(11) . .
O8 Gd1 O7 144.27(15) . .
O8 Gd1 O3 71.68(15) . .
O8 Gd1 O4 75.27(15) . .
O7 Gd1 Ni1 95.65(10) . .
O7 Gd1 Ni2 84.02(10) . .
O2 Gd1 Ni1 148.16(10) . .
O2 Gd1 Ni2 32.48(10) . .
O2 Gd1 O8 75.18(15) . .
O2 Gd1 O7 109.18(14) . .
O2 Gd1 O3 62.66(14) . .
O2 Gd1 O4 122.38(14) . .
O1 Gd1 Ni1 146.90(10) . .
O1 Gd1 Ni2 32.40(10) . .
O1 Gd1 O6 124.73(14) . .
O1 Gd1 O8 81.54(15) . .
O1 Gd1 O7 70.29(14) . .
O1 Gd1 O2 63.39(14) . .
O1 Gd1 O3 124.05(14) . .
O1 Gd1 O4 64.16(14) . .
O3 Gd1 Ni1 85.50(11) . .
O3 Gd1 Ni2 95.13(11) . .
O3 Gd1 O7 142.89(15) . .
O4 Gd1 Ni1 83.26(10) . .
O4 Gd1 Ni2 96.05(10) . .
O4 Gd1 O7 72.90(15) . .
O4 Gd1 O3 143.55(16) . .
O1W Gd1 Ni1 89.32(13) . .
O1W Gd1 Ni2 91.16(13) . .
O1W Gd1 O5 110.93(17) . .
O1W Gd1 O6 79.20(17) . .
O1W Gd1 O8 142.11(17) . .
O1W Gd1 O7 71.45(17) . .
O1W Gd1 O2 80.41(16) . .
O1W Gd1 O1 112.62(17) . .
O1W Gd1 O3 71.48(17) . .
O1W Gd1 O4 142.61(17) . .
N1 Ni1 Gd1 101.95(17) . .
N1 Ni1 N9 91.9(2) . .
N1 Ni1 N10 94.4(2) . .
N1 Ni1 O5 111.8(2) . .
N1 Ni1 O6 101.7(2) . .
N9 Ni1 Gd1 128.52(18) . .
N10 Ni1 Gd1 130.71(18) . .
N10 Ni1 N9 96.5(2) . .
O5 Ni1 Gd1 38.76(12) . .
O5 Ni1 N9 90.0(2) . .
O5 Ni1 N10 152.9(2) . .
O6 Ni1 Gd1 39.97(12) . .
O6 Ni1 N9 163.7(2) . .
O6 Ni1 N10 91.4(2) . .
O6 Ni1 O5 76.68(17) . .
N3 Ni2 Gd1 101.70(16) 3_444 .
N3 Ni2 N7 95.3(2) 3_444 .
N3 Ni2 N8 92.0(2) 3_444 .
N3 Ni2 O2 100.8(2) 3_444 .
N3 Ni2 O1 111.8(2) 3_444 .
N7 Ni2 Gd1 131.21(17) . .
N7 Ni2 N8 95.2(2) . .
N7 Ni2 O1 152.1(2) . .
N8 Ni2 Gd1 128.99(15) . .
N8 Ni2 O1 90.4(2) . .
O2 Ni2 Gd1 40.30(12) . .
O2 Ni2 N7 91.8(2) . .
O2 Ni2 N8 164.8(2) . .
O2 Ni2 O1 77.24(17) . .
O1 Ni2 Gd1 38.88(12) . .
C101 Fe1 C103 90.3(3) . .
C101 Fe1 C104 88.7(3) . .
C102 Fe1 C101 92.2(3) . .
C102 Fe1 C103 87.3(3) . .
C102 Fe1 C104 90.1(3) . .
C102 Fe1 C105 177.7(4) . .
C102 Fe1 C106 88.3(3) . .
C104 Fe1 C103 177.2(4) . .
C105 Fe1 C101 90.1(3) . .
C105 Fe1 C103 92.4(5) . .
C105 Fe1 C104 90.2(5) . .
C105 Fe1 C106 89.4(4) . .
C106 Fe1 C101 179.4(4) . .
C106 Fe1 C103 90.0(4) . .
C106 Fe1 C104 91.0(4) . .
C6 C1 C2 118.3(6) . .
O5 C1 C2 117.6(6) . .
O5 C1 C6 124.0(6) . .
C3 C2 C1 121.4(7) . .
C3 C2 O8 124.5(7) . .
O8 C2 C1 114.1(6) . .
C2 C3 H3 120.0 . .
C2 C3 C4 119.9(8) . .
C4 C3 H3 120.0 . .
C3 C4 H4 120.4 . .
C5 C4 C3 119.2(7) . .
C5 C4 H4 120.4 . .
C4 C5 H5 119.2 . .
C4 C5 C6 121.6(7) . .
C6 C5 H5 119.2 . .
C1 C6 C5 119.3(7) . .
C1 C6 C7 123.8(6) . .
C5 C6 C7 116.8(7) . .
C6 C7 H7 116.5 . .
N9 C7 C6 126.9(6) . .
N9 C7 H7 116.5 . .
H8A C8 H8B 107.7 . .
C9 C8 H8A 108.8 . .
C9 C8 H8B 108.8 . .
N9 C8 H8A 108.8 . .
N9 C8 H8B 108.8 . .
N9 C8 C9 113.6(6) . .
C10 C9 C8 109.8(7) . .
C10 C9 C19 106.6(8) . .
C18 C9 C8 111.2(8) . .
C18 C9 C10 112.3(8) . .
C18 C9 C19 110.3(9) . .
C19 C9 C8 106.5(7) . .
C9 C10 H10A 108.7 . .
C9 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
N10 C10 C9 114.1(7) . .
N10 C10 H10A 108.7 . .
N10 C10 H10B 108.7 . .
C12 C11 H11 116.1 . .
N10 C11 H11 116.1 . .
N10 C11 C12 127.9(6) . .
C13 C12 C11 116.9(6) . .
C17 C12 C11 124.3(6) . .
C17 C12 C13 118.7(6) . .
C12 C13 H13 119.1 . .
C14 C13 C12 121.7(6) . .
C14 C13 H13 119.1 . .
C13 C14 H14 120.1 . .
C13 C14 C15 119.8(6) . .
C15 C14 H14 120.1 . .
C14 C15 H15 120.3 . .
C16 C15 C14 119.4(6) . .
C16 C15 H15 120.3 . .
C15 C16 C17 122.2(6) . .
C15 C16 O7 124.2(6) . .
O7 C16 C17 113.6(5) . .
C12 C17 C16 118.1(6) . .
O6 C17 C12 124.0(6) . .
O6 C17 C16 117.9(6) . .
C9 C18 H18A 109.5 . .
C9 C18 H18B 109.5 . .
C9 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C9 C19 H19A 109.5 . .
C9 C19 H19B 109.5 . .
C9 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O8 C20 H20A 109.5 . .
O8 C20 H20B 109.5 . .
O8 C20 H20C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O7 C21 H21A 109.5 . .
O7 C21 H21B 109.5 . .
O7 C21 H21C 109.5 . .
C27 C22 C23 117.5(6) . .
O2 C22 C23 117.7(6) . .
O2 C22 C27 124.9(6) . .
C24 C23 C22 122.9(6) . .
C24 C23 O3 124.1(6) . .
O3 C23 C22 113.0(6) . .
C23 C24 H24 120.8 . .
C23 C24 C25 118.4(6) . .
C25 C24 H24 120.8 . .
C24 C25 H25 119.9 . .
C26 C25 C24 120.2(6) . .
C26 C25 H25 119.9 . .
C25 C26 H26 119.3 . .
C25 C26 C27 121.4(6) . .
C27 C26 H26 119.3 . .
C22 C27 C26 119.6(6) . .
C22 C27 C28 123.6(6) . .
C26 C27 C28 116.7(6) . .
C27 C28 H28 116.5 . .
N7 C28 C27 126.9(6) . .
N7 C28 H28 116.5 . .
H29A C29 H29B 107.6 . .
C30 C29 H29A 108.7 . .
C30 C29 H29B 108.7 . .
N7 C29 H29A 108.7 . .
N7 C29 H29B 108.7 . .
N7 C29 C30 114.2(5) . .
C29 C30 C39 106.9(6) . .
C31 C30 C29 111.7(6) . .
C31 C30 C39 105.9(6) . .
C40 C30 C29 111.4(6) . .
C40 C30 C31 111.3(6) . .
C40 C30 C39 109.3(6) . .
C30 C31 H31A 108.8 . .
C30 C31 H31B 108.8 . .
H31A C31 H31B 107.7 . .
N8 C31 C30 113.8(6) . .
N8 C31 H31A 108.8 . .
N8 C31 H31B 108.8 . .
C33 C32 H32 116.3 . .
N8 C32 H32 116.3 . .
N8 C32 C33 127.3(6) . .
C34 C33 C32 116.7(6) . .
C38 C33 C32 123.4(6) . .
C38 C33 C34 119.7(6) . .
C33 C34 H34 119.4 . .
C35 C34 C33 121.2(6) . .
C35 C34 H34 119.4 . .
C34 C35 H35 120.0 . .
C34 C35 C36 120.0(6) . .
C36 C35 H35 120.0 . .
C35 C36 H36 120.1 . .
C37 C36 C35 119.9(7) . .
C37 C36 H36 120.1 . .
C36 C37 C38 121.0(6) . .
O4 C37 C36 125.3(6) . .
O4 C37 C38 113.7(5) . .
C33 C38 C37 118.2(6) . .
O1 C38 C33 124.2(6) . .
O1 C38 C37 117.6(6) . .
C30 C39 H39A 109.5 . .
C30 C39 H39B 109.5 . .
C30 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C30 C40 H40A 109.5 . .
C30 C40 H40B 109.5 . .
C30 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O3 C41 H41A 109.5 . .
O3 C41 H41B 109.5 . .
O3 C41 H41C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O4 C42 H42A 109.5 . .
O4 C42 H42B 109.5 . .
O4 C42 H42C 109.5 . .
N1 C101 Fe1 179.4(7) . .
N3 C102 Fe1 175.5(6) . .
N6 C103 Fe1 176.1(10) . .
N2 C104 Fe1 177.9(9) . .
N4 C105 Fe1 179.2(12) . .
N5 C106 Fe1 178.7(9) . .
H10C C107 H10D 109.5 . .
H10C C107 H10E 109.5 . .
H10D C107 H10E 109.5 . .
N11 C107 H10C 109.5 . .
N11 C107 H10D 109.5 . .
N11 C107 H10E 109.5 . .
H10F C108 H10G 109.5 . .
H10F C108 H10H 109.5 . .
H10G C108 H10H 109.5 . .
N11 C108 H10F 109.5 . .
N11 C108 H10G 109.5 . .
N11 C108 H10H 109.5 . .
N11 C109 H109 116.7 . .
O9 C109 H109 116.7 . .
O9 C109 N11 126.5(11) . .
H11A C110 H11B 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
N12 C110 H11A 109.5 . .
N12 C110 H11B 109.5 . .
N12 C110 H11C 109.5 . .
N12 C111 H111 117.8 . .
O10 C111 H111 117.8 . .
O10 C111 N12 124.5(8) . .
H11D C112 H11E 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
N12 C112 H11D 109.5 . .
N12 C112 H11E 109.5 . .
N12 C112 H11F 109.5 . .
H11G C113 H11H 109.5 . .
H11G C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
C114 C113 H11G 109.5 . .
C114 C113 H11H 109.5 . .
C114 C113 H11I 109.5 . .
N13 C114 C113 177.9(13) . .
C101 N1 Ni1 164.3(6) . .
C102 N3 Ni2 159.9(6) . 3_444
C7 N9 Ni1 126.2(5) . .
C7 N9 C8 115.0(6) . .
C8 N9 Ni1 118.1(5) . .
C10 N10 Ni1 118.8(5) . .
C11 N10 Ni1 125.0(5) . .
C11 N10 C10 116.0(6) . .
C28 N7 Ni2 124.7(5) . .
C28 N7 C29 115.8(6) . .
C29 N7 Ni2 119.4(4) . .
C31 N8 Ni2 118.3(4) . .
C32 N8 Ni2 126.1(5) . .
C32 N8 C31 115.1(6) . .
C107 N11 C108 116.4(15) . .
C109 N11 C107 124.4(11) . .
C109 N11 C108 118.9(10) . .
C110 N12 C112 117.6(8) . .
C111 N12 C110 121.3(8) . .
C111 N12 C112 121.1(9) . .
Ni1 O5 Gd1 108.81(18) . .
C1 O5 Gd1 122.7(4) . .
C1 O5 Ni1 128.0(4) . .
Ni1 O6 Gd1 107.41(18) . .
C17 O6 Gd1 123.4(4) . .
C17 O6 Ni1 126.6(4) . .
C2 O8 Gd1 117.0(4) . .
C2 O8 C20 116.2(5) . .
C20 O8 Gd1 126.8(4) . .
C16 O7 Gd1 118.0(4) . .
C16 O7 C21 115.9(5) . .
C21 O7 Gd1 125.8(4) . .
Ni2 O2 Gd1 107.21(18) . .
C22 O2 Gd1 121.5(4) . .
C22 O2 Ni2 125.6(4) . .
Ni2 O1 Gd1 108.72(18) . .
C38 O1 Gd1 123.3(4) . .
C38 O1 Ni2 127.9(4) . .
C23 O3 Gd1 117.1(4) . .
C23 O3 C41 116.2(5) . .
C41 O3 Gd1 126.7(4) . .
C37 O4 Gd1 118.7(4) . .
C37 O4 C42 115.8(5) . .
C42 O4 Gd1 125.5(4) . .
Gd1 O1W H1WA 128.9 . .
Gd1 O1W H1WB 131.4 . .
H1WA O1W H1WB 99.5 . .
H2WA O2W H2WB 109.8 . .
H4WA O4W H4WB 108.3 . .
H5WA O5W H5WB 108.7 . .
H6WA O6W H6WB 108.7 . .
H7WA O7W H7WB 106.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Ni1 3.5619(11) .
Gd1 Ni2 3.5660(11) .
Gd1 O5 2.356(4) .
Gd1 O6 2.398(4) .
Gd1 O8 2.504(4) .
Gd1 O7 2.556(4) .
Gd1 O2 2.415(4) .
Gd1 O1 2.363(4) .
Gd1 O3 2.526(4) .
Gd1 O4 2.510(4) .
Gd1 O1W 2.324(5) .
Ni1 N1 1.984(6) .
Ni1 N9 2.021(6) .
Ni1 N10 2.018(6) .
Ni1 O5 2.018(5) .
Ni1 O6 2.012(4) .
Ni2 N3 1.985(6) 3_444
Ni2 N7 2.012(5) .
Ni2 N8 2.015(5) .
Ni2 O2 2.005(4) .
Ni2 O1 2.018(4) .
Fe1 C101 1.928(7) .
Fe1 C102 1.924(7) .
Fe1 C103 1.971(11) .
Fe1 C104 1.958(11) .
Fe1 C105 1.925(9) .
Fe1 C106 1.927(9) .
C1 C2 1.401(10) .
C1 C6 1.400(10) .
C1 O5 1.338(8) .
C2 C3 1.383(10) .
C2 O8 1.392(8) .
C3 H3 0.9500 .
C3 C4 1.400(12) .
C4 H4 0.9500 .
C4 C5 1.365(13) .
C5 H5 0.9500 .
C5 C6 1.411(11) .
C6 C7 1.447(11) .
C7 H7 0.9500 .
C7 N9 1.285(10) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.541(12) .
C8 N9 1.473(9) .
C9 C10 1.530(12) .
C9 C18 1.512(14) .
C9 C19 1.536(12) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 N10 1.478(9) .
C11 H11 0.9500 .
C11 C12 1.441(10) .
C11 N10 1.272(9) .
C12 C13 1.412(9) .
C12 C17 1.403(9) .
C13 H13 0.9500 .
C13 C14 1.368(10) .
C14 H14 0.9500 .
C14 C15 1.393(10) .
C15 H15 0.9500 .
C15 C16 1.368(9) .
C16 C17 1.412(9) .
C16 O7 1.382(7) .
C17 O6 1.338(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C20 O8 1.451(8) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C21 O7 1.440(8) .
C22 C23 1.406(10) .
C22 C27 1.405(9) .
C22 O2 1.329(8) .
C23 C24 1.382(10) .
C23 O3 1.395(8) .
C24 H24 0.9500 .
C24 C25 1.409(10) .
C25 H25 0.9500 .
C25 C26 1.361(11) .
C26 H26 0.9500 .
C26 C27 1.412(9) .
C27 C28 1.462(10) .
C28 H28 0.9500 .
C28 N7 1.280(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.528(10) .
C29 N7 1.467(8) .
C30 C31 1.529(10) .
C30 C39 1.536(9) .
C30 C40 1.522(10) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 N8 1.474(8) .
C32 H32 0.9500 .
C32 C33 1.457(9) .
C32 N8 1.289(9) .
C33 C34 1.406(9) .
C33 C38 1.398(9) .
C34 H34 0.9500 .
C34 C35 1.362(11) .
C35 H35 0.9500 .
C35 C36 1.396(10) .
C36 H36 0.9500 .
C36 C37 1.378(9) .
C37 C38 1.416(9) .
C37 O4 1.376(8) .
C38 O1 1.342(7) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C41 O3 1.443(9) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C42 O4 1.440(8) .
C101 N1 1.141(9) .
C102 N3 1.151(9) .
C103 N6 1.140(14) .
C104 N2 1.129(14) .
C105 N4 1.134(13) .
C106 N5 1.131(12) .
C107 H10C 0.9800 .
C107 H10D 0.9800 .
C107 H10E 0.9800 .
C107 N11 1.426(9) .
C108 H10F 0.9800 .
C108 H10G 0.9800 .
C108 H10H 0.9800 .
C108 N11 1.475(9) .
C109 H109 0.9500 .
C109 N11 1.286(8) .
C109 O9 1.243(9) .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
C110 N12 1.436(12) .
C111 H111 0.9500 .
C111 N12 1.300(11) .
C111 O10 1.258(10) .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C112 N12 1.445(12) .
C113 H11G 0.9800 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C113 C114 1.453(18) .
C114 N13 1.071(13) .
N3 Ni2 1.985(6) 3_444
O1W H1WA 0.8001 .
O1W H1WB 0.6477 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
O4W H4WA 0.8501 .
O4W H4WB 0.8503 .
O5W H5WA 0.8499 .
O5W H5WB 0.8499 .
O6W H6WA 0.8501 .
O6W H6WB 0.8498 .
O7W H7WA 0.8502 .
O7W H7WB 0.8499 .
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
O1W H1WA O10 0.80 1.93 2.729(7) 176.8 3_444
O1W H1WB O10 0.65 2.07 2.708(7) 170.4 .
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
C1 C2 C3 C4 3.1(13)
C1 C2 O8 Gd1 16.3(7)
C1 C2 O8 C20 -164.4(6)
C1 C6 C7 N9 3.8(12)
C2 C1 C6 C5 4.9(10)
C2 C1 C6 C7 -172.1(7)
C2 C1 O5 Gd1 -16.0(8)
C2 C1 O5 Ni1 172.7(4)
C2 C3 C4 C5 0.0(15)
C3 C2 O8 Gd1 -162.0(6)
C3 C2 O8 C20 17.3(10)
C3 C4 C5 C6 -0.6(16)
C4 C5 C6 C1 -2.0(13)
C4 C5 C6 C7 175.3(9)
C5 C6 C7 N9 -173.3(8)
C6 C1 C2 C3 -5.6(11)
C6 C1 C2 O8 176.1(6)
C6 C1 O5 Gd1 166.7(5)
C6 C1 O5 Ni1 -4.6(9)
C6 C7 N9 Ni1 -12.1(11)
C6 C7 N9 C8 177.6(7)
C8 C9 C10 N10 71.4(9)
C9 C8 N9 Ni1 52.3(8)
C9 C8 N9 C7 -136.6(7)
C9 C10 N10 Ni1 -49.9(9)
C9 C10 N10 C11 134.6(7)
C11 C12 C13 C14 177.9(7)
C11 C12 C17 C16 -176.1(6)
C11 C12 C17 O6 5.1(10)
C12 C11 N10 Ni1 0.0(10)
C12 C11 N10 C10 175.2(7)
C12 C13 C14 C15 -1.4(11)
C12 C17 O6 Gd1 163.8(5)
C12 C17 O6 Ni1 4.3(9)
C13 C12 C17 C16 -0.5(9)
C13 C12 C17 O6 -179.3(6)
C13 C14 C15 C16 -0.8(11)
C14 C15 C16 C17 2.4(10)
C14 C15 C16 O7 -178.3(6)
C15 C16 C17 C12 -1.7(9)
C15 C16 C17 O6 177.2(6)
C15 C16 O7 Gd1 -162.8(5)
C15 C16 O7 C21 22.3(9)
C16 C17 O6 Gd1 -15.1(7)
C16 C17 O6 Ni1 -174.5(4)
C17 C12 C13 C14 2.0(10)
C17 C16 O7 Gd1 16.6(7)
C17 C16 O7 C21 -158.3(6)
C18 C9 C10 N10 -52.8(10)
C19 C9 C10 N10 -173.7(8)
C22 C23 C24 C25 3.2(11)
C22 C23 O3 Gd1 23.0(7)
C22 C23 O3 C41 -154.9(7)
C22 C27 C28 N7 -10.3(11)
C23 C22 C27 C26 1.9(9)
C23 C22 C27 C28 -173.1(6)
C23 C22 O2 Gd1 -21.4(7)
C23 C22 O2 Ni2 -171.4(4)
C23 C24 C25 C26 -0.7(11)
C24 C23 O3 Gd1 -155.4(5)
C24 C23 O3 C41 26.7(10)
C24 C25 C26 C27 -1.0(11)
C25 C26 C27 C22 0.3(10)
C25 C26 C27 C28 175.8(7)
C26 C27 C28 N7 174.5(6)
C27 C22 C23 C24 -3.8(10)
C27 C22 C23 O3 177.8(5)
C27 C22 O2 Gd1 158.5(5)
C27 C22 O2 Ni2 8.5(9)
C27 C28 N7 Ni2 -2.7(9)
C27 C28 N7 C29 173.3(6)
C29 C30 C31 N8 -69.5(7)
C30 C29 N7 Ni2 -51.0(7)
C30 C29 N7 C28 132.8(6)
C30 C31 N8 Ni2 53.5(7)
C30 C31 N8 C32 -134.1(6)
C32 C33 C34 C35 173.3(6)
C32 C33 C38 C37 -173.1(6)
C32 C33 C38 O1 3.7(9)
C33 C32 N8 Ni2 -9.1(9)
C33 C32 N8 C31 179.2(6)
C33 C34 C35 C36 1.1(10)
C33 C38 O1 Gd1 169.2(4)
C33 C38 O1 Ni2 -7.1(8)
C34 C33 C38 C37 1.8(9)
C34 C33 C38 O1 178.6(6)
C34 C35 C36 C37 -0.3(11)
C35 C36 C37 C38 0.2(10)
C35 C36 C37 O4 -178.2(6)
C36 C37 C38 C33 -1.0(9)
C36 C37 C38 O1 -178.0(6)
C36 C37 O4 Gd1 -169.8(5)
C36 C37 O4 C42 8.3(10)
C37 C38 O1 Gd1 -14.0(7)
C37 C38 O1 Ni2 169.8(4)
C38 C33 C34 C35 -1.9(10)
C38 C37 O4 Gd1 11.7(7)
C38 C37 O4 C42 -170.1(6)
C39 C30 C31 N8 174.4(6)
C40 C30 C31 N8 55.7(8)
N9 C8 C9 C10 -72.9(9)
N9 C8 C9 C18 51.9(9)
N9 C8 C9 C19 172.1(8)
N10 C11 C12 C13 176.8(7)
N10 C11 C12 C17 -7.6(11)
N7 C29 C30 C31 68.0(8)
N7 C29 C30 C39 -176.6(6)
N7 C29 C30 C40 -57.2(8)
N8 C32 C33 C34 -170.1(6)
N8 C32 C33 C38 5.0(10)
O5 C1 C2 C3 176.9(7)
O5 C1 C2 O8 -1.4(9)
O5 C1 C6 C5 -177.8(7)
O5 C1 C6 C7 5.2(11)
O8 C2 C3 C4 -178.7(8)
O7 C16 C17 C12 178.9(5)
O7 C16 C17 O6 -2.2(8)
O2 C22 C23 C24 176.1(6)
O2 C22 C23 O3 -2.3(8)
O2 C22 C27 C26 -177.9(6)
O2 C22 C27 C28 7.0(10)
O3 C23 C24 C25 -178.6(6)
O4 C37 C38 C33 177.6(5)
O4 C37 C38 O1 0.5(8)
O9 C109 N11 C107 -178.5(19)
O9 C109 N11 C108 -6(2)
O10 C111 N12 C110 -1.1(12)
O10 C111 N12 C112 179.6(8)
