#------------------------------------------------------------------------------
#$Date: 2022-02-04 20:46:27 +0100 (vie 04 de feb de 2022) $
#$Revision: 272692 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/92/7709238.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_7709238
loop_
_publ_author_name
'Dais, Tyson N.'
'Takano, Rina'
'Ishida, Takayuki'
'Plieger, Paul G.'
_publ_section_title
;
 Self-assembly of non-macrocyclic triangular Ni₃Ln clusters.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1446
_journal_page_last               1453
_journal_paper_doi               10.1039/d1dt03742k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C42 H42 Gd N2 Ni3 O24, 3(C H4 O), N O3'
_chemical_formula_sum            'C45 H54 Gd N3 Ni3 O30'
_chemical_formula_weight         1450.29
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-10-18
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_audit_update_record
;
2021-10-19 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.716(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0721(10)
_cell_length_b                   18.7861(11)
_cell_length_c                   17.1302(10)
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      75.32
_cell_measurement_theta_min      3.58
_cell_volume                     5261.8(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_detector
'PHOTON III M28 Charge-Integrating Pixel Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Venture
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Helios Optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            143215
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_min         3.221
_diffrn_source                   'Bruker IuS DIAMOND'
_exptl_absorpt_coefficient_mu    10.111
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.3595
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1629 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.4768.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_description       plate
_exptl_crystal_F_000             2932
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.000187(14)
_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   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         9641
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0232
_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)+(0.0325P)²+4.7402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9335
_reflns_number_total             9641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03742k2.cif
_cod_data_source_block           ni3gd
_cod_depositor_comments
'Adding full bibliography for 7709235--7709238.cif.'
_cod_database_code               7709238
_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   0.431
_shelx_estimated_absorpt_t_min   0.204
_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
 O18-H18
 0.87 with sigma of 0.01
 O13-H13
 0.87 with sigma of 0.01
 O15-H15
 0.87 with sigma of 0.01
 O14-H14
 0.87 with sigma of 0.01
 O16-H16
 0.87 with sigma of 0.01
 Ni3-H16
 2.683098 with sigma of 0.02
 Ni4-H18
 2.693431 with sigma of 0.02
 C65-H18
 1.90243 with sigma of 0.02
 Ni3-H15
 2.622281 with sigma of 0.02
 C63-H16
 1.907772 with sigma of 0.02
 C60-H13
 1.906241 with sigma of 0.02
 Ni2-H13
 2.752081 with sigma of 0.02
 C62-H15
 1.912613 with sigma of 0.02
 C61-H14
 1.911506 with sigma of 0.02
 Ni2-H14
 2.702829 with sigma of 0.02
 N3B-O26B \\sim N3B-O27B \\sim N3B-O25B
 with sigma of 0.02
 O26B-O27B \\sim O27B-O25B \\sim O25B-O26B
 with sigma of 0.04
3. Restrained planarity
 N3B, O26B, O27B, O25B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N3B \\sim O26B \\sim O27B \\sim O25B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(N3A) \\sim Ueq, Uanis(O27A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 N3B, O26B, O27B, O25B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N3B(0.65) O26B(0.65) O27B(0.65) O25B(0.65) O25A(0.35) N3A(0.35)
 O27A(0.35) O26A(0.35)
7.a Free rotating group:
 N3B(O26B,O27B,O25B)
7.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C8(H8), C31(H31), C7(H7), C11(H11), C9(H9), C32(H32), C28(H28),
 C29(H29), C6(H6), C12(H12), C47(H47), C26(H26), C48(H48), C46(H46), C27(H27),
 C51(H51), C49(H49)
7.c Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C67(H67A,H67B,
 H67C), C64(H64A,H64B,H64C), C62(H62A,H62B,H62C), C65(H65A,H65B,H65C), C68(H68A,
 H68B,H68C), C66(H66A,H66B,H66C)
7.d Idealised tetrahedral OH refined as rotating group:
 O17(H17), O29(H29A), O30(H30), O28(H28A)
;
_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 0.43908(2) 0.23808(2) 0.71508(2) 0.01739(5) Uani 1 1 d . . . . .
Ni2 Ni 0.48720(2) 0.30548(2) 0.92161(2) 0.01827(9) Uani 1 1 d D . . . .
Ni4 Ni 0.51308(2) 0.32883(2) 0.56329(2) 0.01922(9) Uani 1 1 d D . . . .
Ni3 Ni 0.30750(2) 0.08132(2) 0.66132(2) 0.02001(9) Uani 1 1 d D . . . .
O11 O 0.47495(9) 0.34334(8) 0.81004(9) 0.0183(3) Uani 1 1 d . . . . .
O3 O 0.38577(10) 0.12382(8) 0.75855(9) 0.0200(3) Uani 1 1 d . . . . .
O6 O 0.35067(9) 0.15986(8) 0.60782(9) 0.0197(3) Uani 1 1 d . . . . .
O2 O 0.46275(9) 0.21292(8) 0.86296(9) 0.0186(3) Uani 1 1 d . . . . .
O12 O 0.51238(10) 0.40346(9) 0.96871(9) 0.0229(3) Uani 1 1 d . . . . .
O10 O 0.50245(10) 0.34730(8) 0.67302(9) 0.0199(3) Uani 1 1 d . . . . .
O8 O 0.51782(10) 0.30053(9) 0.45284(9) 0.0245(4) Uani 1 1 d . . . . .
O13 O 0.61356(10) 0.29633(9) 0.93196(10) 0.0237(3) Uani 1 1 d D . . . .
H13 H 0.6257(12) 0.2792(14) 0.8882(8) 0.035 Uiso 1 1 d D U . . .
O7 O 0.44774(10) 0.24494(8) 0.57211(10) 0.0201(3) Uani 1 1 d . . . . .
O9 O 0.58110(10) 0.41611(9) 0.56931(10) 0.0247(4) Uani 1 1 d . . . . .
O5 O 0.22627(10) 0.05579(9) 0.55352(9) 0.0243(3) Uani 1 1 d . . . . .
O14 O 0.36677(10) 0.32196(9) 0.91756(10) 0.0250(4) Uani 1 1 d D . . . .
H14 H 0.3303(9) 0.2877(8) 0.9028(17) 0.038 Uiso 1 1 d D U . . .
O1 O 0.50390(11) 0.25815(9) 1.02829(10) 0.0259(4) Uani 1 1 d . . . . .
O22 O 0.30940(11) 0.26096(8) 0.74569(10) 0.0229(4) Uani 1 1 d . . . . .
O19 O 0.58924(11) 0.23944(9) 0.78132(10) 0.0271(4) Uani 1 1 d . . . . .
O18 O 0.41214(10) 0.39352(9) 0.50607(10) 0.0272(4) Uani 1 1 d D . . . .
H18 H 0.4062(11) 0.4329(9) 0.5326(14) 0.041 Uiso 1 1 d D U . . .
O15 O 0.38616(11) 0.00479(10) 0.63441(11) 0.0317(4) Uani 1 1 d D . . . .
H15 H 0.3884(14) -0.0347(9) 0.6634(16) 0.048 Uiso 1 1 d D U . . .
O4 O 0.27558(11) 0.00529(9) 0.72578(10) 0.0271(4) Uani 1 1 d . . . . .
O16 O 0.21512(10) 0.14514(9) 0.68345(11) 0.0280(4) Uani 1 1 d D . . . .
H16 H 0.2278(11) 0.1782(11) 0.7204(14) 0.042 Uiso 1 1 d D U . . .
O17 O 0.61613(10) 0.26669(9) 0.61285(11) 0.0258(4) Uani 1 1 d . . . . .
H17 H 0.622747 0.237278 0.578358 0.039 Uiso 1 1 calc R U . . .
O23 O 0.32779(11) 0.32499(9) 0.64843(10) 0.0290(4) Uani 1 1 d . . . . .
O24 O 0.21083(11) 0.32910(10) 0.67627(11) 0.0323(4) Uani 1 1 d . . . . .
O20 O 0.54313(11) 0.14438(10) 0.71505(11) 0.0322(4) Uani 1 1 d . . . . .
N2 N 0.28016(12) 0.30626(10) 0.68914(12) 0.0223(4) Uani 1 1 d . . . . .
O21 O 0.67260(12) 0.15138(12) 0.78141(13) 0.0432(5) Uani 1 1 d . . . . .
N1 N 0.60421(13) 0.17688(11) 0.76008(12) 0.0281(5) Uani 1 1 d . . . . .
O29 O 0.25157(14) 0.21534(12) 0.88845(14) 0.0449(5) Uani 1 1 d . . . . .
H29A H 0.207508 0.234090 0.861246 0.067 Uiso 1 1 calc R U . . .
O30 O 0.39470(16) 0.51964(11) 0.56680(12) 0.0487(6) Uani 1 1 d . . . . .
H30 H 0.397135 0.552709 0.534566 0.073 Uiso 1 1 calc R U . . .
C1 C 0.45262(14) 0.14220(12) 0.97714(13) 0.0195(5) Uani 1 1 d . . . . .
O28 O 0.62971(15) 0.16039(11) 0.51586(12) 0.0482(5) Uani 1 1 d . . . . .
H28A H 0.636748 0.160661 0.469309 0.072 Uiso 1 1 calc R U . . .
C43 C 0.50893(13) 0.40222(12) 0.79565(13) 0.0179(4) Uani 1 1 d . . . . .
C4 C 0.35843(14) 0.04476(12) 0.85827(13) 0.0199(5) Uani 1 1 d . . . . .
C42 C 0.52469(13) 0.40423(12) 0.71604(13) 0.0189(4) Uani 1 1 d . . . . .
C2 C 0.43900(13) 0.15605(11) 0.89429(13) 0.0176(4) Uani 1 1 d . . . . .
C22 C 0.35420(14) 0.15386(12) 0.53288(13) 0.0183(4) Uani 1 1 d . . . . .
C23 C 0.41101(14) 0.20313(12) 0.51212(13) 0.0189(5) Uani 1 1 d . . . . .
C5 C 0.37884(14) 0.02665(12) 0.94485(14) 0.0206(5) Uani 1 1 d . . . . .
C3 C 0.39299(13) 0.10531(12) 0.83346(13) 0.0188(4) Uani 1 1 d . . . . .
C44 C 0.53351(13) 0.45931(12) 0.84957(13) 0.0187(4) Uani 1 1 d . . . . .
C52 C 0.53426(14) 0.45420(13) 0.93362(14) 0.0222(5) Uani 1 1 d . . . . .
H52 H 0.554025 0.494834 0.966374 0.027 Uiso 1 1 calc R U . . .
C25 C 0.37653(14) 0.15128(12) 0.37333(13) 0.0210(5) Uani 1 1 d . . . . .
C45 C 0.56402(14) 0.52528(12) 0.82283(13) 0.0194(5) Uani 1 1 d . . . . .
C10 C 0.42809(14) 0.07369(12) 1.00323(13) 0.0187(4) Uani 1 1 d . . . . .
C8 C 0.42774(15) -0.01079(13) 1.11063(14) 0.0258(5) Uani 1 1 d . . . . .
H8 H 0.445016 -0.023791 1.166578 0.031 Uiso 1 1 calc R U . . .
C24 C 0.42149(14) 0.20303(12) 0.43411(13) 0.0206(5) Uani 1 1 d . . . . .
C50 C 0.57986(14) 0.52674(12) 0.74603(14) 0.0211(5) Uani 1 1 d . . . . .
C30 C 0.32072(14) 0.10431(12) 0.39339(13) 0.0215(5) Uani 1 1 d . . . . .
C63 C 0.13180(15) 0.12479(14) 0.67285(16) 0.0302(5) Uani 1 1 d D . . . .
H63A H 0.105245 0.114765 0.615140 0.045 Uiso 1 1 calc R U . . .
H63B H 0.102880 0.163633 0.690950 0.045 Uiso 1 1 calc R U . . .
H63C H 0.130293 0.082064 0.705205 0.045 Uiso 1 1 calc R U . . .
C41 C 0.56408(14) 0.46334(12) 0.69432(13) 0.0203(5) Uani 1 1 d . . . . .
C31 C 0.23966(15) 0.06867(13) 0.48765(14) 0.0241(5) Uani 1 1 d . . . . .
H31 H 0.200816 0.050452 0.440438 0.029 Uiso 1 1 calc R U . . .
C7 C 0.37671(16) -0.05552(13) 1.05387(15) 0.0268(5) Uani 1 1 d . . . . .
H7 H 0.357536 -0.098467 1.071226 0.032 Uiso 1 1 calc R U . . .
C11 C 0.48664(16) 0.19505(13) 1.03851(14) 0.0261(5) Uani 1 1 d . . . . .
H11 H 0.497191 0.179928 1.093486 0.031 Uiso 1 1 calc R U . . .
C9 C 0.45321(15) 0.05229(13) 1.08574(14) 0.0230(5) Uani 1 1 d . . . . .
H9 H 0.488628 0.082343 1.124986 0.028 Uiso 1 1 calc R U . . .
C32 C 0.47818(16) 0.25081(13) 0.41206(15) 0.0242(5) Uani 1 1 d . . . . .
H32 H 0.486067 0.243260 0.360003 0.029 Uiso 1 1 calc R U . . .
C21 C 0.30724(14) 0.10807(12) 0.47377(13) 0.0203(5) Uani 1 1 d . . . . .
C28 C 0.29642(16) 0.04661(14) 0.26169(14) 0.0286(5) Uani 1 1 d . . . . .
H28 H 0.270673 0.010260 0.224610 0.034 Uiso 1 1 calc R U . . .
C29 C 0.28189(15) 0.05179(13) 0.33622(14) 0.0266(5) Uani 1 1 d . . . . .
H29 H 0.245010 0.019439 0.349671 0.032 Uiso 1 1 calc R U . . .
C6 C 0.35385(15) -0.03791(13) 0.97274(14) 0.0253(5) Uani 1 1 d . . . . .
H6 H 0.320405 -0.069861 0.934367 0.030 Uiso 1 1 calc R U . . .
C12 C 0.30197(16) -0.00023(13) 0.80097(15) 0.0278(5) Uani 1 1 d . . . . .
H12 H 0.281992 -0.039863 0.823921 0.033 Uiso 1 1 calc R U . . .
C47 C 0.60392(16) 0.64982(13) 0.84378(15) 0.0288(5) Uani 1 1 d . . . . .
H47 H 0.611907 0.691358 0.876758 0.035 Uiso 1 1 calc R U . . .
C26 C 0.38793(15) 0.14596(14) 0.29505(14) 0.0245(5) Uani 1 1 d . . . . .
H26 H 0.423409 0.178592 0.279766 0.029 Uiso 1 1 calc R U . . .
C48 C 0.62068(16) 0.65077(13) 0.76864(15) 0.0297(6) Uani 1 1 d . . . . .
H48 H 0.641313 0.692797 0.750814 0.036 Uiso 1 1 calc R U . . .
C60 C 0.66818(17) 0.25772(13) 0.99742(17) 0.0292(6) Uani 1 1 d D . . . .
H60A H 0.721727 0.253624 0.987466 0.044 Uiso 1 1 calc R U . . .
H60B H 0.646036 0.210053 1.000765 0.044 Uiso 1 1 calc R U . . .
H60C H 0.674141 0.283051 1.048812 0.044 Uiso 1 1 calc R U . . .
C46 C 0.57575(15) 0.58816(13) 0.86953(14) 0.0248(5) Uani 1 1 d . . . . .
H46 H 0.563832 0.587952 0.920393 0.030 Uiso 1 1 calc R U . . .
C27 C 0.34884(15) 0.09461(14) 0.24050(15) 0.0285(5) Uani 1 1 d . . . . .
H27 H 0.357652 0.091923 0.188290 0.034 Uiso 1 1 calc R U . . .
C51 C 0.59206(15) 0.46275(13) 0.62343(14) 0.0240(5) Uani 1 1 d . . . . .
H51 H 0.623025 0.503025 0.616474 0.029 Uiso 1 1 calc R U . . .
C61 C 0.32496(16) 0.38579(13) 0.88212(16) 0.0297(5) Uani 1 1 d D . . . .
H61A H 0.344186 0.400344 0.835846 0.045 Uiso 1 1 calc R U . . .
H61B H 0.336245 0.423761 0.923072 0.045 Uiso 1 1 calc R U . . .
H61C H 0.265965 0.376773 0.863274 0.045 Uiso 1 1 calc R U . . .
C49 C 0.60736(16) 0.59112(13) 0.72069(15) 0.0269(5) Uani 1 1 d . . . . .
H49 H 0.616934 0.593167 0.668785 0.032 Uiso 1 1 calc R U . . .
C67 C 0.24548(19) 0.19603(17) 0.96736(19) 0.0434(7) Uani 1 1 d . . . . .
H67A H 0.188017 0.187594 0.964266 0.065 Uiso 1 1 calc R U . . .
H67B H 0.267096 0.234703 1.005939 0.065 Uiso 1 1 calc R U . . .
H67C H 0.277152 0.152590 0.985878 0.065 Uiso 1 1 calc R U . . .
C64 C 0.69352(16) 0.29369(15) 0.65893(17) 0.0331(6) Uani 1 1 d . . . . .
H64A H 0.715133 0.325362 0.624620 0.050 Uiso 1 1 calc R U . . .
H64B H 0.731515 0.254029 0.677932 0.050 Uiso 1 1 calc R U . . .
H64C H 0.687192 0.320274 0.705970 0.050 Uiso 1 1 calc R U . . .
C62 C 0.46554(17) 0.00888(16) 0.62123(18) 0.0390(6) Uani 1 1 d D . . . .
H62A H 0.467979 0.050852 0.588026 0.059 Uiso 1 1 calc R U . . .
H62B H 0.475124 -0.034071 0.592829 0.059 Uiso 1 1 calc R U . . .
H62C H 0.507584 0.012658 0.673838 0.059 Uiso 1 1 calc R U . . .
C65 C 0.33065(16) 0.37013(15) 0.46772(16) 0.0310(6) Uani 1 1 d D . . . .
H65A H 0.331678 0.331420 0.429675 0.047 Uiso 1 1 calc R U . . .
H65B H 0.298369 0.409871 0.437873 0.047 Uiso 1 1 calc R U . . .
H65C H 0.305924 0.353033 0.509250 0.047 Uiso 1 1 calc R U . . .
C68 C 0.3763(2) 0.54821(19) 0.63568(17) 0.0459(8) Uani 1 1 d . . . . .
H68A H 0.320171 0.566546 0.619590 0.069 Uiso 1 1 calc R U . . .
H68B H 0.414368 0.587013 0.658426 0.069 Uiso 1 1 calc R U . . .
H68C H 0.381517 0.510886 0.676837 0.069 Uiso 1 1 calc R U . . .
C66 C 0.6646(2) 0.09866(17) 0.55760(19) 0.0499(8) Uani 1 1 d . . . . .
H66A H 0.637270 0.056662 0.528051 0.075 Uiso 1 1 calc R U . . .
H66B H 0.657919 0.099092 0.612545 0.075 Uiso 1 1 calc R U . . .
H66C H 0.722937 0.097078 0.561387 0.075 Uiso 1 1 calc R U . . .
N3B N 0.58785(11) 0.16866(10) 0.28483(11) 0.0200(11) Uani 0.65 1 d DG U P A 1
O26B O 0.5772(2) 0.10617(10) 0.25846(17) 0.0325(8) Uani 0.65 1 d DG U P A 1
O27B O 0.55353(16) 0.21876(11) 0.24103(14) 0.0304(6) Uani 0.65 1 d DG U P A 1
O25B O 0.63287(17) 0.18059(15) 0.35532(12) 0.0334(7) Uani 0.65 1 d DG U P A 1
O25A O 0.6325(6) 0.1370(5) 0.3643(5) 0.063(2) Uani 0.35 1 d . . P B 2
N3A N 0.6022(8) 0.1653(7) 0.3087(9) 0.043(2) Uani 0.35 1 d . U P B 2
O27A O 0.5627(8) 0.1399(8) 0.2408(7) 0.097(4) Uani 0.35 1 d . U P B 2
O26A O 0.6086(5) 0.2375(4) 0.2981(5) 0.066(2) Uani 0.35 1 d . . P 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 0.0181 0.0091 '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'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O11 Gd1 O3 121.16(5) . . ?
O11 Gd1 N2 78.26(5) . . ?
O11 Gd1 N1 95.80(6) . . ?
O3 Gd1 N2 91.14(5) . . ?
O3 Gd1 N1 89.43(6) . . ?
O6 Gd1 O11 157.03(5) . . ?
O6 Gd1 O3 61.54(5) . . ?
O6 Gd1 O10 119.20(5) . . ?
O6 Gd1 O7 60.14(5) . . ?
O6 Gd1 O23 80.21(5) . . ?
O6 Gd1 O20 82.21(6) . . ?
O6 Gd1 N2 78.88(5) . . ?
O6 Gd1 N1 107.14(6) . . ?
O2 Gd1 O11 63.57(5) . . ?
O2 Gd1 O3 60.41(5) . . ?
O2 Gd1 O6 121.59(5) . . ?
O2 Gd1 O10 119.18(5) . . ?
O2 Gd1 O7 165.38(5) . . ?
O2 Gd1 O23 117.69(5) . . ?
O2 Gd1 O20 87.66(5) . . ?
O2 Gd1 N2 96.31(5) . . ?
O2 Gd1 N1 78.24(5) . . ?
O10 Gd1 O11 60.08(5) . . ?
O10 Gd1 O3 175.65(5) . . ?
O10 Gd1 N2 93.21(5) . . ?
O10 Gd1 N1 86.28(6) . . ?
O7 Gd1 O11 121.33(5) . . ?
O7 Gd1 O3 117.43(5) . . ?
O7 Gd1 O10 61.73(5) . . ?
O7 Gd1 O23 76.80(5) . . ?
O7 Gd1 O20 78.10(6) . . ?
O7 Gd1 N2 98.20(5) . . ?
O7 Gd1 N1 87.39(6) . . ?
O22 Gd1 O11 77.97(5) . . ?
O22 Gd1 O3 70.26(5) . . ?
O22 Gd1 O6 82.45(5) . . ?
O22 Gd1 O2 73.07(5) . . ?
O22 Gd1 O10 113.97(5) . . ?
O22 Gd1 O7 120.76(6) . . ?
O22 Gd1 O19 140.81(6) . . ?
O22 Gd1 O23 51.23(5) . . ?
O22 Gd1 O20 143.84(6) . . ?
O22 Gd1 N2 25.74(5) . . ?
O22 Gd1 N1 150.40(5) . . ?
O19 Gd1 O11 70.76(5) . . ?
O19 Gd1 O3 106.60(5) . . ?
O19 Gd1 O6 131.92(5) . . ?
O19 Gd1 O2 72.17(5) . . ?
O19 Gd1 O10 69.58(5) . . ?
O19 Gd1 O7 95.90(6) . . ?
O19 Gd1 O23 138.16(6) . . ?
O19 Gd1 O20 50.83(6) . . ?
O19 Gd1 N2 148.94(5) . . ?
O19 Gd1 N1 25.59(6) . . ?
O23 Gd1 O11 78.20(5) . . ?
O23 Gd1 O3 113.34(5) . . ?
O23 Gd1 O10 70.86(5) . . ?
O23 Gd1 N2 25.57(5) . . ?
O23 Gd1 N1 156.39(6) . . ?
O20 Gd1 O11 120.75(6) . . ?
O20 Gd1 O3 73.63(6) . . ?
O20 Gd1 O10 102.10(6) . . ?
O20 Gd1 O23 154.20(6) . . ?
O20 Gd1 N2 159.85(6) . . ?
O20 Gd1 N1 25.26(6) . . ?
N2 Gd1 N1 173.36(5) . . ?
O11 Ni2 O12 90.54(6) . . ?
O11 Ni2 O13 86.14(6) . . ?
O11 Ni2 O14 94.91(7) . . ?
O2 Ni2 O11 83.04(6) . . ?
O2 Ni2 O12 173.53(6) . . ?
O2 Ni2 O13 91.83(6) . . ?
O2 Ni2 O14 92.98(7) . . ?
O12 Ni2 O13 86.88(7) . . ?
O12 Ni2 O14 88.39(7) . . ?
O14 Ni2 O13 175.17(7) . . ?
O1 Ni2 O11 173.68(7) . . ?
O1 Ni2 O2 91.56(6) . . ?
O1 Ni2 O12 94.80(7) . . ?
O1 Ni2 O13 90.78(7) . . ?
O1 Ni2 O14 88.62(7) . . ?
O10 Ni4 O8 173.97(7) . . ?
O10 Ni4 O9 91.03(6) . . ?
O10 Ni4 O18 93.14(7) . . ?
O10 Ni4 O17 90.49(7) . . ?
O8 Ni4 O9 94.96(7) . . ?
O8 Ni4 O18 87.89(7) . . ?
O8 Ni4 O17 88.70(7) . . ?
O7 Ni4 O10 81.81(6) . . ?
O7 Ni4 O8 92.19(7) . . ?
O7 Ni4 O9 172.72(7) . . ?
O7 Ni4 O18 95.29(7) . . ?
O7 Ni4 O17 87.17(7) . . ?
O9 Ni4 O18 86.33(7) . . ?
O9 Ni4 O17 91.65(7) . . ?
O17 Ni4 O18 175.87(7) . . ?
O3 Ni3 O6 80.70(6) . . ?
O3 Ni3 O5 169.66(7) . . ?
O3 Ni3 O15 98.10(7) . . ?
O3 Ni3 O16 88.75(7) . . ?
O6 Ni3 O5 90.16(6) . . ?
O6 Ni3 O15 93.52(7) . . ?
O6 Ni3 O16 93.26(7) . . ?
O5 Ni3 O15 87.21(7) . . ?
O5 Ni3 O16 86.95(7) . . ?
O4 Ni3 O3 92.83(7) . . ?
O4 Ni3 O6 173.31(7) . . ?
O4 Ni3 O5 96.43(7) . . ?
O4 Ni3 O15 85.67(7) . . ?
O4 Ni3 O16 88.26(7) . . ?
O16 Ni3 O15 171.06(7) . . ?
Ni2 O11 Gd1 106.13(6) . . ?
C43 O11 Gd1 125.56(13) . . ?
C43 O11 Ni2 123.63(14) . . ?
Ni3 O3 Gd1 107.94(6) . . ?
C3 O3 Gd1 125.32(14) . . ?
C3 O3 Ni3 124.88(14) . . ?
Ni3 O6 Gd1 108.90(6) . . ?
C22 O6 Gd1 125.83(14) . . ?
C22 O6 Ni3 121.13(14) . . ?
Ni2 O2 Gd1 107.24(6) . . ?
C2 O2 Gd1 126.27(13) . . ?
C2 O2 Ni2 123.34(13) . . ?
C52 O12 Ni2 124.74(14) . . ?
Ni4 O10 Gd1 107.12(6) . . ?
C42 O10 Gd1 126.22(13) . . ?
C42 O10 Ni4 126.66(14) . . ?
C32 O8 Ni4 124.79(16) . . ?
Ni2 O13 H13 115.8(13) . . ?
C60 O13 Ni2 121.61(15) . . ?
C60 O13 H13 102.6(13) . . ?
Ni4 O7 Gd1 108.19(7) . . ?
C23 O7 Gd1 126.27(14) . . ?
C23 O7 Ni4 125.40(14) . . ?
C51 O9 Ni4 125.11(15) . . ?
C31 O5 Ni3 121.87(15) . . ?
Ni2 O14 H14 121.1(13) . . ?
C61 O14 Ni2 120.59(14) . . ?
C61 O14 H14 105.3(13) . . ?
C11 O1 Ni2 125.49(15) . . ?
N2 O22 Gd1 97.72(13) . . ?
N1 O19 Gd1 97.18(14) . . ?
Ni4 O18 H18 116.2(13) . . ?
C65 O18 Ni4 126.56(15) . . ?
C65 O18 H18 104.6(12) . . ?
Ni3 O15 H15 112.1(12) . . ?
C62 O15 Ni3 133.35(16) . . ?
C62 O15 H15 104.0(12) . . ?
C12 O4 Ni3 124.36(16) . . ?
Ni3 O16 H16 119.8(13) . . ?
C63 O16 Ni3 126.47(15) . . ?
C63 O16 H16 108.3(12) . . ?
Ni4 O17 H17 110.6 . . ?
C64 O17 Ni4 124.61(16) . . ?
C64 O17 H17 109.5 . . ?
N2 O23 Gd1 95.20(12) . . ?
N1 O20 Gd1 96.98(14) . . ?
O22 N2 Gd1 56.54(11) . . ?
O23 N2 Gd1 59.23(11) . . ?
O23 N2 O22 115.51(19) . . ?
O24 N2 Gd1 174.44(16) . . ?
O24 N2 O22 121.3(2) . . ?
O24 N2 O23 123.2(2) . . ?
O19 N1 Gd1 57.23(12) . . ?
O20 N1 Gd1 57.76(11) . . ?
O20 N1 O19 114.9(2) . . ?
O21 N1 Gd1 177.82(17) . . ?
O21 N1 O19 122.0(2) . . ?
O21 N1 O20 123.1(2) . . ?
C67 O29 H29A 109.5 . . ?
C68 O30 H30 109.5 . . ?
C2 C1 C10 119.8(2) . . ?
C2 C1 C11 121.9(2) . . ?
C11 C1 C10 118.30(19) . . ?
C66 O28 H28A 109.5 . . ?
O11 C43 C42 114.11(19) . . ?
O11 C43 C44 126.2(2) . . ?
C44 C43 C42 119.6(2) . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 C12 121.9(2) . . ?
C12 C4 C5 118.3(2) . . ?
O10 C42 C43 114.02(19) . . ?
O10 C42 C41 126.1(2) . . ?
C41 C42 C43 119.9(2) . . ?
O2 C2 C1 126.0(2) . . ?
O2 C2 C3 113.91(18) . . ?
C1 C2 C3 120.1(2) . . ?
O6 C22 C23 114.01(19) . . ?
O6 C22 C21 126.0(2) . . ?
C21 C22 C23 119.9(2) . . ?
O7 C23 C22 113.20(19) . . ?
O7 C23 C24 126.2(2) . . ?
C24 C23 C22 120.6(2) . . ?
C10 C5 C4 119.4(2) . . ?
C6 C5 C4 122.4(2) . . ?
C6 C5 C10 118.2(2) . . ?
O3 C3 C4 126.0(2) . . ?
O3 C3 C2 114.05(19) . . ?
C4 C3 C2 119.93(19) . . ?
C43 C44 C52 121.6(2) . . ?
C43 C44 C45 120.49(19) . . ?
C52 C44 C45 117.8(2) . . ?
O12 C52 C44 128.2(2) . . ?
O12 C52 H52 115.9 . . ?
C44 C52 H52 115.9 . . ?
C30 C25 C24 119.5(2) . . ?
C30 C25 C26 118.3(2) . . ?
C26 C25 C24 122.2(2) . . ?
C50 C45 C44 119.05(19) . . ?
C46 C45 C44 122.4(2) . . ?
C46 C45 C50 118.5(2) . . ?
C5 C10 C1 119.83(19) . . ?
C9 C10 C1 121.7(2) . . ?
C9 C10 C5 118.5(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.8(2) . . ?
C23 C24 C25 119.6(2) . . ?
C23 C24 C32 121.8(2) . . ?
C32 C24 C25 118.5(2) . . ?
C45 C50 C41 119.7(2) . . ?
C49 C50 C45 118.1(2) . . ?
C49 C50 C41 122.1(2) . . ?
C25 C30 C21 120.0(2) . . ?
C25 C30 C29 118.8(2) . . ?
C29 C30 C21 121.1(2) . . ?
O16 C63 H63A 109.5 . . ?
O16 C63 H63B 109.5 . . ?
O16 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C42 C41 C50 120.2(2) . . ?
C42 C41 C51 121.5(2) . . ?
C51 C41 C50 118.3(2) . . ?
O5 C31 H31 116.0 . . ?
O5 C31 C21 127.9(2) . . ?
C21 C31 H31 116.0 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
O1 C11 C1 127.9(2) . . ?
O1 C11 H11 116.0 . . ?
C1 C11 H11 116.0 . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.7(2) . . ?
C8 C9 H9 119.2 . . ?
O8 C32 C24 128.0(2) . . ?
O8 C32 H32 116.0 . . ?
C24 C32 H32 116.0 . . ?
C22 C21 C30 120.1(2) . . ?
C22 C21 C31 121.1(2) . . ?
C31 C21 C30 118.6(2) . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 119.9(2) . . ?
C27 C28 H28 120.0 . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.3(2) . . ?
C28 C29 H29 119.3 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(2) . . ?
C7 C6 H6 119.2 . . ?
O4 C12 C4 129.2(2) . . ?
O4 C12 H12 115.4 . . ?
C4 C12 H12 115.4 . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.3(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.5(2) . . ?
C27 C26 H26 119.3 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(2) . . ?
C49 C48 H48 120.0 . . ?
O13 C60 H60A 109.5 . . ?
O13 C60 H60B 109.5 . . ?
O13 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 122.0(2) . . ?
C47 C46 H46 119.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
O9 C51 C41 128.4(2) . . ?
O9 C51 H51 115.8 . . ?
C41 C51 H51 115.8 . . ?
O14 C61 H61A 109.5 . . ?
O14 C61 H61B 109.5 . . ?
O14 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C50 C49 H49 119.0 . . ?
C48 C49 C50 122.0(2) . . ?
C48 C49 H49 119.0 . . ?
O29 C67 H67A 109.5 . . ?
O29 C67 H67B 109.5 . . ?
O29 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O17 C64 H64A 109.5 . . ?
O17 C64 H64B 109.5 . . ?
O17 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O15 C62 H62A 109.5 . . ?
O15 C62 H62B 109.5 . . ?
O15 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O18 C65 H65A 109.5 . . ?
O18 C65 H65B 109.5 . . ?
O18 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O30 C68 H68A 109.5 . . ?
O30 C68 H68B 109.5 . . ?
O30 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O28 C66 H66A 109.5 . . ?
O28 C66 H66B 109.5 . . ?
O28 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O27B N3B O26B 119.9 . . ?
O27B N3B O25B 120.0 . . ?
O25B N3B O26B 120.1 . . ?
O25A N3A O27A 128.3(14) . . ?
O25A N3A O26A 124.2(14) . . ?
O27A N3A O26A 107.1(13) . . ?
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 O11 2.5215(15) . ?
Gd1 O3 2.5259(15) . ?
Gd1 O6 2.4937(15) . ?
Gd1 O2 2.4930(14) . ?
Gd1 O10 2.5194(15) . ?
Gd1 O7 2.4989(16) . ?
Gd1 O22 2.4554(17) . ?
Gd1 O19 2.4872(19) . ?
Gd1 O23 2.5163(17) . ?
Gd1 O20 2.5010(18) . ?
Gd1 N2 2.916(2) . ?
Gd1 N1 2.935(2) . ?
Ni2 O11 1.9932(15) . ?
Ni2 O2 1.9914(16) . ?
Ni2 O12 2.0061(16) . ?
Ni2 O13 2.1200(17) . ?
Ni2 O14 2.0606(17) . ?
Ni2 O1 1.9777(17) . ?
Ni4 O10 1.9705(15) . ?
Ni4 O8 1.9893(16) . ?
Ni4 O7 1.9616(16) . ?
Ni4 O9 1.9946(17) . ?
Ni4 O18 2.1060(17) . ?
Ni4 O17 2.0783(18) . ?
Ni3 O3 1.9791(15) . ?
Ni3 O6 1.9871(16) . ?
Ni3 O5 2.0225(16) . ?
Ni3 O15 2.1068(18) . ?
Ni3 O4 1.9755(17) . ?
Ni3 O16 2.1006(18) . ?
O11 C43 1.305(3) . ?
O3 C3 1.301(3) . ?
O6 C22 1.307(3) . ?
O2 C2 1.311(3) . ?
O12 C52 1.240(3) . ?
O10 C42 1.292(3) . ?
O8 C32 1.244(3) . ?
O13 H13 0.894(9) . ?
O13 C60 1.432(3) . ?
O7 C23 1.302(3) . ?
O9 C51 1.250(3) . ?
O5 C31 1.238(3) . ?
O14 H14 0.882(9) . ?
O14 C61 1.438(3) . ?
O1 C11 1.246(3) . ?
O22 N2 1.278(3) . ?
O19 N1 1.278(3) . ?
O18 H18 0.889(9) . ?
O18 C65 1.426(3) . ?
O15 H15 0.888(9) . ?
O15 C62 1.439(3) . ?
O4 C12 1.241(3) . ?
O16 H16 0.869(9) . ?
O16 C63 1.433(3) . ?
O17 H17 0.8400 . ?
O17 C64 1.423(3) . ?
O23 N2 1.264(3) . ?
O24 N2 1.218(3) . ?
O20 N1 1.262(3) . ?
O21 N1 1.217(3) . ?
O29 H29A 0.8400 . ?
O29 C67 1.432(4) . ?
O30 H30 0.8400 . ?
O30 C68 1.412(3) . ?
C1 C2 1.395(3) . ?
C1 C10 1.463(3) . ?
C1 C11 1.441(3) . ?
O28 H28A 0.8400 . ?
O28 C66 1.402(4) . ?
C43 C42 1.465(3) . ?
C43 C44 1.399(3) . ?
C4 C5 1.463(3) . ?
C4 C3 1.402(3) . ?
C4 C12 1.436(3) . ?
C42 C41 1.403(3) . ?
C2 C3 1.463(3) . ?
C22 C23 1.457(3) . ?
C22 C21 1.393(3) . ?
C23 C24 1.398(3) . ?
C5 C10 1.416(3) . ?
C5 C6 1.414(3) . ?
C44 C52 1.439(3) . ?
C44 C45 1.468(3) . ?
C52 H52 0.9500 . ?
C25 C24 1.469(3) . ?
C25 C30 1.412(3) . ?
C25 C26 1.413(3) . ?
C45 C50 1.417(3) . ?
C45 C46 1.408(3) . ?
C10 C9 1.412(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.387(4) . ?
C8 C9 1.372(3) . ?
C24 C32 1.448(3) . ?
C50 C41 1.462(3) . ?
C50 C49 1.410(3) . ?
C30 C21 1.461(3) . ?
C30 C29 1.414(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C41 C51 1.427(3) . ?
C31 H31 0.9500 . ?
C31 C21 1.447(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.372(3) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C32 H32 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.372(3) . ?
C28 C27 1.390(4) . ?
C29 H29 0.9500 . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.397(4) . ?
C47 C46 1.375(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.369(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C46 H46 0.9500 . ?
C27 H27 0.9500 . ?
C51 H51 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C49 H49 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N3B O26B 1.2522 . ?
N3B O27B 1.2406 . ?
N3B O25B 1.2511 . ?
O25A N3A 1.084(14) . ?
N3A O27A 1.258(16) . ?
N3A O26A 1.377(14) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O11 C43 C42 1.0(3) . . . . ?
Gd1 O11 C43 C44 -176.01(16) . . . . ?
Gd1 O3 C3 C4 174.83(16) . . . . ?
Gd1 O3 C3 C2 -2.4(3) . . . . ?
Gd1 O6 C22 C23 -5.6(3) . . . . ?
Gd1 O6 C22 C21 177.17(16) . . . . ?
Gd1 O2 C2 C1 179.83(16) . . . . ?
Gd1 O2 C2 C3 -1.4(3) . . . . ?
Gd1 O10 C42 C43 -0.9(3) . . . . ?
Gd1 O10 C42 C41 176.21(17) . . . . ?
Gd1 O7 C23 C22 6.6(3) . . . . ?
Gd1 O7 C23 C24 -173.99(17) . . . . ?
Gd1 O22 N2 O23 -5.94(19) . . . . ?
Gd1 O22 N2 O24 173.95(18) . . . . ?
Gd1 O19 N1 O20 3.1(2) . . . . ?
Gd1 O19 N1 O21 -177.6(2) . . . . ?
Gd1 O23 N2 O22 5.77(19) . . . . ?
Gd1 O23 N2 O24 -174.12(19) . . . . ?
Gd1 O20 N1 O19 -3.0(2) . . . . ?
Gd1 O20 N1 O21 177.6(2) . . . . ?
Ni2 O11 C43 C42 153.35(14) . . . . ?
Ni2 O11 C43 C44 -23.7(3) . . . . ?
Ni2 O2 C2 C1 -22.9(3) . . . . ?
Ni2 O2 C2 C3 155.89(14) . . . . ?
Ni2 O12 C52 C44 11.4(3) . . . . ?
Ni2 O1 C11 C1 1.1(4) . . . . ?
Ni4 O10 C42 C43 -179.91(14) . . . . ?
Ni4 O10 C42 C41 -2.8(3) . . . . ?
Ni4 O8 C32 C24 -0.3(4) . . . . ?
Ni4 O7 C23 C22 -168.57(14) . . . . ?
Ni4 O7 C23 C24 10.9(3) . . . . ?
Ni4 O9 C51 C41 4.1(4) . . . . ?
Ni3 O3 C3 C4 12.3(3) . . . . ?
Ni3 O3 C3 C2 -164.93(14) . . . . ?
Ni3 O6 C22 C23 -160.11(14) . . . . ?
Ni3 O6 C22 C21 22.7(3) . . . . ?
Ni3 O5 C31 C21 -6.3(3) . . . . ?
Ni3 O4 C12 C4 0.9(4) . . . . ?
O11 C43 C42 O10 -0.1(3) . . . . ?
O11 C43 C42 C41 -177.4(2) . . . . ?
O11 C43 C44 C52 9.3(4) . . . . ?
O11 C43 C44 C45 -174.2(2) . . . . ?
O6 C22 C23 O7 -0.6(3) . . . . ?
O6 C22 C23 C24 180.0(2) . . . . ?
O6 C22 C21 C30 -176.8(2) . . . . ?
O6 C22 C21 C31 9.1(4) . . . . ?
O2 C2 C3 O3 2.3(3) . . . . ?
O2 C2 C3 C4 -175.08(19) . . . . ?
O10 C42 C41 C50 175.0(2) . . . . ?
O10 C42 C41 C51 -7.0(4) . . . . ?
O7 C23 C24 C25 178.8(2) . . . . ?
O7 C23 C24 C32 1.3(4) . . . . ?
O5 C31 C21 C22 -18.6(4) . . . . ?
O5 C31 C21 C30 167.2(2) . . . . ?
C1 C2 C3 O3 -178.88(19) . . . . ?
C1 C2 C3 C4 3.8(3) . . . . ?
C1 C10 C9 C8 177.6(2) . . . . ?
C43 C42 C41 C50 -8.0(3) . . . . ?
C43 C42 C41 C51 170.0(2) . . . . ?
C43 C44 C52 O12 -2.6(4) . . . . ?
C43 C44 C45 C50 -9.4(3) . . . . ?
C43 C44 C45 C46 168.5(2) . . . . ?
C4 C5 C10 C1 4.8(3) . . . . ?
C4 C5 C10 C9 -174.4(2) . . . . ?
C4 C5 C6 C7 176.9(2) . . . . ?
C42 C43 C44 C52 -167.6(2) . . . . ?
C42 C43 C44 C45 8.9(3) . . . . ?
C42 C41 C51 O9 6.3(4) . . . . ?
C2 C1 C10 C5 -10.5(3) . . . . ?
C2 C1 C10 C9 168.7(2) . . . . ?
C2 C1 C11 O1 4.1(4) . . . . ?
C22 C23 C24 C25 -1.8(3) . . . . ?
C22 C23 C24 C32 -179.3(2) . . . . ?
C23 C22 C21 C30 6.1(3) . . . . ?
C23 C22 C21 C31 -168.0(2) . . . . ?
C23 C24 C32 O8 -7.1(4) . . . . ?
C5 C4 C3 O3 173.5(2) . . . . ?
C5 C4 C3 C2 -9.4(3) . . . . ?
C5 C4 C12 O4 179.2(2) . . . . ?
C5 C10 C9 C8 -3.3(3) . . . . ?
C3 C4 C5 C10 5.1(3) . . . . ?
C3 C4 C5 C6 -172.3(2) . . . . ?
C3 C4 C12 O4 0.1(4) . . . . ?
C44 C43 C42 O10 177.2(2) . . . . ?
C44 C43 C42 C41 -0.1(3) . . . . ?
C44 C45 C50 C41 1.2(3) . . . . ?
C44 C45 C50 C49 178.6(2) . . . . ?
C44 C45 C46 C47 -179.6(2) . . . . ?
C52 C44 C45 C50 167.2(2) . . . . ?
C52 C44 C45 C46 -14.9(3) . . . . ?
C25 C24 C32 O8 175.3(2) . . . . ?
C25 C30 C21 C22 -5.3(3) . . . . ?
C25 C30 C21 C31 169.0(2) . . . . ?
C25 C30 C29 C28 -1.1(4) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C45 C44 C52 O12 -179.1(2) . . . . ?
C45 C50 C41 C42 7.4(3) . . . . ?
C45 C50 C41 C51 -170.6(2) . . . . ?
C45 C50 C49 C48 1.5(4) . . . . ?
C10 C1 C2 O2 -175.1(2) . . . . ?
C10 C1 C2 C3 6.2(3) . . . . ?
C10 C1 C11 O1 -172.7(2) . . . . ?
C10 C5 C6 C7 -0.5(4) . . . . ?
C8 C7 C6 C5 -2.2(4) . . . . ?
C24 C25 C30 C21 0.8(3) . . . . ?
C24 C25 C30 C29 -175.9(2) . . . . ?
C24 C25 C26 C27 176.3(2) . . . . ?
C50 C45 C46 C47 -1.7(4) . . . . ?
C50 C41 C51 O9 -175.7(2) . . . . ?
C30 C25 C24 C23 2.7(3) . . . . ?
C30 C25 C24 C32 -179.8(2) . . . . ?
C30 C25 C26 C27 -2.8(3) . . . . ?
C41 C50 C49 C48 178.8(2) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C11 C1 C2 O2 8.1(4) . . . . ?
C11 C1 C2 C3 -170.5(2) . . . . ?
C11 C1 C10 C5 166.4(2) . . . . ?
C11 C1 C10 C9 -14.5(3) . . . . ?
C9 C8 C7 C6 2.1(4) . . . . ?
C21 C22 C23 O7 176.8(2) . . . . ?
C21 C22 C23 C24 -2.6(3) . . . . ?
C21 C30 C29 C28 -177.9(2) . . . . ?
C29 C30 C21 C22 171.4(2) . . . . ?
C29 C30 C21 C31 -14.3(3) . . . . ?
C29 C28 C27 C26 1.9(4) . . . . ?
C6 C5 C10 C1 -177.7(2) . . . . ?
C6 C5 C10 C9 3.2(3) . . . . ?
C12 C4 C5 C10 -174.0(2) . . . . ?
C12 C4 C5 C6 8.6(3) . . . . ?
C12 C4 C3 O3 -7.4(4) . . . . ?
C12 C4 C3 C2 169.7(2) . . . . ?
C47 C48 C49 C50 -2.5(4) . . . . ?
C26 C25 C24 C23 -176.4(2) . . . . ?
C26 C25 C24 C32 1.1(3) . . . . ?
C26 C25 C30 C21 179.9(2) . . . . ?
C26 C25 C30 C29 3.2(3) . . . . ?
C48 C47 C46 C45 0.7(4) . . . . ?
C46 C45 C50 C41 -176.8(2) . . . . ?
C46 C45 C50 C49 0.6(3) . . . . ?
C46 C47 C48 C49 1.4(4) . . . . ?
C27 C28 C29 C30 -1.4(4) . . . . ?
C49 C50 C41 C42 -169.8(2) . . . . ?
C49 C50 C41 C51 12.1(3) . . . . ?
