#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:16:31 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175656 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/48/4344821.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_4344821
loop_
_publ_author_name
'Stevenson, Steven'
'Arvola, Kristine D.'
'Fahim, Muska'
'Martin, Benjamin R.'
'Ghiassi, Kamran B.'
'Olmstead, Marilyn M.'
'Balch, Alan L.'
_publ_section_title
;
 Isolation and Crystallographic Characterization of Gd3N@D2(35)-C88
 through Non-Chromatographic Methods.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              62
_journal_paper_doi               10.1021/acs.inorgchem.5b01814
_journal_volume                  55
_journal_year                    2015
_chemical_formula_moiety         'C88 Gd3 N, C36 H44 N4 Ni, 2 (C7 H8)'
_chemical_formula_sum            'C138 H60 Gd3 N5 Ni'
_chemical_formula_weight         2318.37
_chemical_name_common            'Gd3N@D2(35)-C88 . Ni(OEP) . 2 toluene'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.599(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2389(16)
_cell_length_b                   15.3624(9)
_cell_length_c                   20.5877(12)
_cell_measurement_reflns_used    9594
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.283
_cell_measurement_theta_min      2.804
_cell_volume                     7956.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 CMOS detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            89654
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         40.310
_diffrn_reflns_theta_min         2.143
_diffrn_source                   'ALS, Beamline 11.3.1'
_exptl_absorpt_coefficient_mu    3.471
_exptl_absorpt_correction_T_max  0.4420
_exptl_absorpt_correction_T_min  0.3766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_description       block
_exptl_crystal_F_000             4572
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.394
_refine_diff_density_min         -3.061
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         19828
_refine_ls_number_restraints     847
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1356P)²+52.5090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.2670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15548
_reflns_number_total             19828
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01814_si_002.cif
_cod_data_source_block           kbg239
_cod_database_code               4344821
_shelx_shelxl_version_number     2014/7
_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_min   0.516
_shelx_estimated_absorpt_t_max   0.819
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.35581(3) 0.11652(4) 0.32252(3) 0.02206(15) Uani 0.2314(7) 1 d . . P A
1
Gd2 Gd 0.23944(4) -0.01859(6) 0.24000(6) 0.0410(3) Uani 0.2314(7) 1 d . . P A 1
Gd3 Gd 0.34484(11) -0.10406(14) 0.37174(11) 0.0495(7) Uani 0.2314(7) 1 d . . P
A 1
Gd4 Gd 0.33465(10) 0.11772(16) 0.36878(9) 0.0177(3) Uani 0.1525(9) 1 d . U P A
2
Gd5 Gd 0.26768(8) 0.01608(10) 0.21723(5) 0.0329(4) Uani 0.1525(9) 1 d . U P A 2
Gd6 Gd 0.32463(10) -0.13595(11) 0.34909(12) 0.0279(3) Uani 0.1525(9) 1 d . U P
A 2
Gd7 Gd 0.2416(3) -0.0694(6) 0.2652(5) 0.118(3) Uani 0.0802(8) 1 d . U P A 3
Gd8 Gd 0.32957(19) 0.13415(19) 0.2981(3) 0.0713(14) Uani 0.0802(8) 1 d . U P A
3
Gd9 Gd 0.3634(3) -0.0722(7) 0.3763(4) 0.118(3) Uani 0.0802(8) 1 d . U P A 3
Gd10 Gd 0.2985(3) 0.0356(5) 0.2085(3) 0.029(2) Uani 0.0227(10) 1 d . U P A 4
Gd11 Gd 0.2640(5) 0.0516(7) 0.2250(5) 0.057(3) Uani 0.0362(17) 1 d . U P A 4
Gd12 Gd 0.3000(5) -0.1296(4) 0.3500(4) 0.065(2) Uani 0.0488(18) 1 d . U P A 4
N1 N 0.30958(12) 0.0000 0.31049(14) 0.0172(5) Uani 1 2 d S T P . .
C1 C 0.39545(8) 0.17209(15) 0.20862(9) 0.060(2) Uani 0.5 1 d G U P A -1
C2 C 0.34965(8) 0.17203(16) 0.16354(9) 0.075(3) Uani 0.5 1 d G U P A -1
C3 C 0.33547(7) 0.09289(17) 0.12998(7) 0.065(2) Uani 0.5 1 d G U P A -1
C4 C 0.42352(5) -0.07325(16) 0.22212(7) 0.0402(16) Uani 0.5 1 d G U P A -1
C5 C 0.40918(5) 0.01036(17) 0.18986(7) 0.0469(16) Uani 0.5 1 d G U P A -1
C6 C 0.36446(6) 0.01507(17) 0.14043(6) 0.059(2) Uani 0.5 1 d G U P A -1
C7 C 0.33674(7) -0.06086(18) 0.12310(5) 0.058(2) Uani 0.5 1 d G U P A -1
C8 C 0.34886(7) -0.14453(16) 0.15441(7) 0.0467(17) Uani 0.5 1 d G U P A -1
C9 C 0.39159(6) -0.15029(16) 0.20340(8) 0.0498(18) Uani 0.5 1 d G U P A -1
C10 C 0.38572(7) -0.22047(14) 0.24967(10) 0.057(2) Uani 0.5 1 d G U P A -1
C11 C 0.41543(7) -0.21401(14) 0.31207(10) 0.060(2) Uani 0.5 1 d G U P A -1
C12 C 0.44890(5) -0.14045(15) 0.32866(9) 0.0478(19) Uani 0.5 1 d G U P A -1
C13 C 0.45453(4) -0.07092(16) 0.28470(8) 0.0427(17) Uani 0.5 1 d G U P A -1
C14 C 0.47148(4) 0.00728(17) 0.31529(8) 0.0382(12) Uani 0.5 1 d G U P A -1
C15 C 0.45771(5) 0.08654(17) 0.27908(9) 0.0360(15) Uani 0.5 1 d G U P A -1
C16 C 0.42575(6) 0.09253(16) 0.21925(8) 0.053(2) Uani 0.5 1 d G U P A -1
C17 C 0.27998(8) 0.09659(18) 0.11231(7) 0.069(2) Uani 0.5 1 d G U P A -1
C18 C 0.25119(7) 0.01734(18) 0.10289(6) 0.064(2) Uani 0.5 1 d G U P A -1
C19 C 0.27995(7) -0.06041(18) 0.10391(5) 0.057(2) Uani 0.5 1 d G U P A -1
C20 C 0.25793(7) -0.14076(17) 0.12593(7) 0.0473(17) Uani 0.5 1 d G U P A -1
C21 C 0.30079(7) -0.19411(16) 0.15104(8) 0.0503(18) Uani 0.5 1 d G U P A -1
C22 C 0.29529(8) -0.25804(13) 0.19978(10) 0.0482(17) Uani 0.5 1 d G U P A -1
C23 C 0.33944(8) -0.27281(12) 0.24678(11) 0.0439(16) Uani 0.5 1 d G U P A -1
C24 C 0.31623(9) -0.29295(11) 0.31039(11) 0.0432(15) Uani 0.5 1 d G U P A -1
C25 C 0.34110(8) -0.27595(12) 0.37187(11) 0.0543(19) Uani 0.5 1 d G U P A -1
C26 C 0.39480(8) -0.24463(13) 0.37066(11) 0.068(2) Uani 0.5 1 d G U P A -1
C27 C 0.41544(7) -0.18808(15) 0.42664(9) 0.0487(17) Uani 0.5 1 d G U P A -1
C28 C 0.45206(6) -0.12939(16) 0.39717(9) 0.0522(19) Uani 0.5 1 d G U P A -1
C29 C 0.46233(5) -0.04513(17) 0.42508(8) 0.0515(18) Uani 0.5 1 d G U P A -1
C30 C 0.47480(5) 0.02300(17) 0.38557(8) 0.0474(17) Uani 0.5 1 d G U P A -1
C31 C 0.46097(6) 0.11323(16) 0.39040(9) 0.0493(18) Uani 0.5 1 d G U P A -1
C32 C 0.45577(7) 0.15296(16) 0.32768(10) 0.0381(15) Uani 0.5 1 d G U P A -1
C33 C 0.42220(8) 0.22474(14) 0.31909(11) 0.0508(19) Uani 0.5 1 d G U P A -1
C34 C 0.39316(9) 0.23448(14) 0.25791(11) 0.058(2) Uani 0.5 1 d G U P A -1
C35 C 0.34247(10) 0.27994(12) 0.26996(12) 0.069(2) Uani 0.5 1 d G U P A -1
C36 C 0.29746(10) 0.27104(12) 0.22657(12) 0.087(3) Uani 0.5 1 d G U P A -1
C37 C 0.30360(9) 0.22262(15) 0.16835(10) 0.087(3) Uani 0.5 1 d G U P A -1
C38 C 0.25751(9) 0.17496(16) 0.13918(9) 0.085(3) Uani 0.5 1 d G U P A -1
C39 C 0.20912(8) 0.16882(16) 0.16595(10) 0.087(3) Uani 0.5 1 d G U P A -1
C40 C 0.18010(7) 0.09107(17) 0.15905(9) 0.078(3) Uani 0.5 1 d G U P A -1
C41 C 0.19940(6) 0.01608(18) 0.12464(7) 0.067(2) Uani 0.5 1 d G U P A -1
C42 C 0.17816(6) -0.06378(17) 0.15085(8) 0.0527(19) Uani 0.5 1 d G U P A -1
C43 C 0.20847(6) -0.14294(16) 0.15450(8) 0.0449(16) Uani 0.5 1 d G U P A -1
C44 C 0.20316(7) -0.20158(15) 0.20956(9) 0.0386(14) Uani 0.5 1 d G U P A -1
C45 C 0.24606(8) -0.26080(13) 0.22992(10) 0.0435(16) Uani 0.5 1 d G U P A -1
C46 C 0.25809(8) -0.28288(11) 0.29885(11) 0.0453(16) Uani 0.5 1 d G U P A -1
C47 C 0.22874(8) -0.24634(12) 0.34900(10) 0.0446(16) Uani 0.5 1 d G U P A -1
C48 C 0.25647(8) -0.23001(13) 0.41138(10) 0.0503(17) Uani 0.5 1 d G U P A -1
C49 C 0.31326(9) -0.24923(13) 0.42365(10) 0.059(2) Uani 0.5 1 d G U P A -1
C50 C 0.33180(8) -0.18727(15) 0.47485(8) 0.063(2) Uani 0.5 1 d G U P A -1
C51 C 0.38577(8) -0.15842(16) 0.47545(8) 0.065(2) Uani 0.5 1 d G U P A -1
C52 C 0.39483(8) -0.07676(17) 0.50179(6) 0.067(2) Uani 0.5 1 d G U P A -1
C53 C 0.43524(7) -0.02055(17) 0.47872(7) 0.064(2) Uani 0.5 1 d G U P A -1
C54 C 0.41849(7) 0.06855(17) 0.48912(7) 0.064(2) Uani 0.5 1 d G U P A -1
C55 C 0.42985(7) 0.13562(16) 0.44271(9) 0.062(2) Uani 0.5 1 d G U P A -1
C56 C 0.39181(9) 0.20742(14) 0.43218(10) 0.071(2) Uani 0.5 1 d G U P A -1
C57 C 0.39122(9) 0.25265(13) 0.37061(11) 0.064(2) Uani 0.5 1 d G U P A -1
C58 C 0.34188(10) 0.28710(11) 0.34006(12) 0.077(2) Uani 0.5 1 d G U P A -1
C59 C 0.18584(6) -0.19482(14) 0.32837(10) 0.0439(15) Uani 0.5 1 d G U P A -1
C60 C 0.17180(6) -0.17681(15) 0.26094(10) 0.0374(14) Uani 0.5 1 d G U P A -1
C61 C 0.14583(4) -0.09385(16) 0.26004(10) 0.0414(15) Uani 0.5 1 d G U P A -1
C62 C 0.14852(5) -0.04043(17) 0.20470(9) 0.055(2) Uani 0.5 1 d G U P A -1
C63 C 0.15116(5) 0.05205(17) 0.21245(10) 0.078(3) Uani 0.5 1 d G U P A -1
C64 C 0.20430(8) 0.21461(14) 0.22599(12) 0.090(3) Uani 0.5 1 d G U P A -1
C65 C 0.24868(10) 0.26977(12) 0.25263(13) 0.086(3) Uani 0.5 1 d G U P A -1
C66 C 0.24689(9) 0.26549(12) 0.32206(13) 0.074(3) Uani 0.5 1 d G U P A -1
C67 C 0.29259(10) 0.27411(11) 0.36827(12) 0.079(2) Uani 0.5 1 d G U P A -1
C68 C 0.29458(9) 0.23178(13) 0.42769(11) 0.081(3) Uani 0.5 1 d G U P A -1
C69 C 0.34295(9) 0.20154(14) 0.46189(10) 0.075(2) Uani 0.5 1 d G U P A -1
C70 C 0.33080(9) 0.12913(16) 0.50205(8) 0.070(2) Uani 0.5 1 d G U P A -1
C71 C 0.36926(8) 0.06571(17) 0.51939(6) 0.069(2) Uani 0.5 1 d G U P A -1
C72 C 0.35033(8) -0.02103(17) 0.52290(5) 0.070(2) Uani 0.5 1 d G U P A -1
C73 C 0.29779(8) -0.04282(17) 0.50704(5) 0.070(2) Uani 0.5 1 d G U P A -1
C74 C 0.28959(8) -0.13127(16) 0.48699(7) 0.073(2) Uani 0.5 1 d G U P A -1
C75 C 0.24336(7) -0.15626(15) 0.44756(8) 0.062(2) Uani 0.5 1 d G U P A -1
C76 C 0.20547(6) -0.09548(15) 0.42232(8) 0.0582(19) Uani 0.5 1 d G U P A -1
C77 C 0.17453(5) -0.11725(15) 0.36508(9) 0.0450(15) Uani 0.5 1 d G U P A -1
C78 C 0.14868(4) -0.05348(16) 0.32244(9) 0.0411(15) Uani 0.5 1 d G U P A -1
C79 C 0.15794(5) 0.03591(16) 0.33232(10) 0.062(2) Uani 0.5 1 d G U P A -1
C80 C 0.15462(5) 0.09046(16) 0.27489(10) 0.077(3) Uani 0.5 1 d G U P A -1
C81 C 0.17898(7) 0.17494(14) 0.27803(12) 0.078(3) Uani 0.5 1 d G U P A -1
C82 C 0.20718(8) 0.20408(13) 0.33860(12) 0.078(3) Uani 0.5 1 d G U P A -1
C83 C 0.21087(7) 0.14947(14) 0.39422(10) 0.074(2) Uani 0.5 1 d G U P A -1
C84 C 0.25204(8) 0.17198(14) 0.44063(10) 0.077(3) Uani 0.5 1 d G U P A -1
C85 C 0.27601(8) 0.10733(16) 0.48552(8) 0.077(2) Uani 0.5 1 d G U P A -1
C86 C 0.25828(7) 0.01972(16) 0.48270(6) 0.079(2) Uani 0.5 1 d G U P A -1
C87 C 0.21321(6) -0.00351(16) 0.43684(8) 0.0648(18) Uani 0.5 1 d G U P A -1
C88 C 0.18857(6) 0.06218(15) 0.39225(9) 0.069(2) Uani 0.5 1 d G U P A -1
Ni1 Ni 0.48053(2) 0.0000 0.08132(2) 0.01359(9) Uani 1 2 d S T P . .
N2 N 0.42360(11) 0.0000 0.01082(14) 0.0163(4) Uani 1 2 d S T P . .
N3 N 0.47943(8) 0.12768(13) 0.08245(9) 0.0156(3) Uani 1 1 d . . . . .
N4 N 0.53606(11) 0.0000 0.15371(14) 0.0156(4) Uani 1 2 d S T P . .
C91 C 0.35580(9) 0.04417(17) -0.06567(12) 0.0188(4) Uani 1 1 d . . . . .
C92 C 0.39804(9) 0.07074(15) -0.01863(11) 0.0164(3) Uani 1 1 d . . . . .
C93 C 0.40974(10) 0.15636(16) -0.00416(12) 0.0183(4) Uani 1 1 d . . . . .
H93 H 0.3904 0.2000 -0.0286 0.022 Uiso 1 1 calc R U . . .
C94 C 0.44784(9) 0.18282(15) 0.04372(11) 0.0170(4) Uani 1 1 d . . . . .
C95 C 0.45852(10) 0.27315(16) 0.05923(13) 0.0205(4) Uani 1 1 d . . . . .
C96 C 0.49811(11) 0.27336(16) 0.10845(13) 0.0206(4) Uani 1 1 d . . . . .
C97 C 0.51077(9) 0.18293(15) 0.12221(11) 0.0172(4) Uani 1 1 d . . . . .
C98 C 0.54870(10) 0.15661(15) 0.16992(12) 0.0186(4) Uani 1 1 d . . . . .
H98 H 0.5685 0.2002 0.1939 0.022 Uiso 1 1 calc R U . . .
C99 C 0.55961(9) 0.07076(16) 0.18490(11) 0.0173(4) Uani 1 1 d . . . . .
C100 C 0.59767(10) 0.04434(17) 0.23751(12) 0.0198(4) Uani 1 1 d . . . . .
C101 C 0.31759(11) 0.10494(19) -0.10177(13) 0.0231(4) Uani 1 1 d . . . . .
H10A H 0.3012 0.0754 -0.1412 0.028 Uiso 1 1 calc R U . . .
H10B H 0.3371 0.1565 -0.1160 0.028 Uiso 1 1 calc R U . . .
C102 C 0.27380(12) 0.1345(2) -0.05935(16) 0.0299(6) Uani 1 1 d . . . . .
H10C H 0.2496 0.1743 -0.0843 0.045 Uiso 1 1 calc R U . . .
H10D H 0.2899 0.1645 -0.0206 0.045 Uiso 1 1 calc R U . . .
H10E H 0.2539 0.0837 -0.0460 0.045 Uiso 1 1 calc R U . . .
C103 C 0.42968(12) 0.34878(18) 0.02712(15) 0.0260(5) Uani 1 1 d . . . . .
H10F H 0.4270 0.3400 -0.0207 0.031 Uiso 1 1 calc R U . . .
H10G H 0.4506 0.4024 0.0368 0.031 Uiso 1 1 calc R U . . .
C104 C 0.37352(15) 0.3614(2) 0.0495(2) 0.0376(7) Uani 1 1 d . . . . .
H10H H 0.3760 0.3742 0.0963 0.056 Uiso 1 1 calc R U . . .
H10I H 0.3528 0.3081 0.0410 0.056 Uiso 1 1 calc R U . . .
H10J H 0.3560 0.4099 0.0255 0.056 Uiso 1 1 calc R U . . .
C105 C 0.52394(13) 0.34898(18) 0.14398(15) 0.0266(5) Uani 1 1 d . . . . .
H10K H 0.5186 0.4017 0.1166 0.032 Uiso 1 1 calc R U . . .
H10L H 0.5626 0.3381 0.1507 0.032 Uiso 1 1 calc R U . . .
C106 C 0.50230(19) 0.3662(3) 0.2101(2) 0.0420(8) Uani 1 1 d . . . . .
H10M H 0.5218 0.4147 0.2317 0.063 Uiso 1 1 calc R U . . .
H10N H 0.5068 0.3139 0.2372 0.063 Uiso 1 1 calc R U . . .
H10O H 0.4645 0.3809 0.2036 0.063 Uiso 1 1 calc R U . . .
C107 C 0.62804(11) 0.10504(19) 0.28368(13) 0.0243(5) Uani 1 1 d . . . . .
H10P H 0.6430 0.1528 0.2584 0.029 Uiso 1 1 calc R U . . .
H10Q H 0.6582 0.0731 0.3064 0.029 Uiso 1 1 calc R U . . .
C108 C 0.59409(14) 0.1443(2) 0.33445(14) 0.0296(6) Uani 1 1 d . . . . .
H10R H 0.6164 0.1810 0.3644 0.044 Uiso 1 1 calc R U . . .
H10S H 0.5785 0.0974 0.3590 0.044 Uiso 1 1 calc R U . . .
H10T H 0.5656 0.1795 0.3125 0.044 Uiso 1 1 calc R U . . .
C109 C 0.3215(2) 0.5000 0.2516(3) 0.0184(9) Uani 0.6 2 d S T P B 5
C110 C 0.3694(3) 0.5000 0.2899(4) 0.0195(11) Uani 0.6 2 d S T P B 5
H110 H 0.4020 0.5000 0.2698 0.023 Uiso 0.6 2 calc R U P B 5
C111 C 0.3700(3) 0.5000 0.3584(3) 0.0226(10) Uani 0.6 2 d S T P B 5
H111 H 0.4029 0.5000 0.3842 0.027 Uiso 0.6 2 calc R U P B 5
C112 C 0.3226(3) 0.5000 0.3879(3) 0.0212(10) Uani 0.6 2 d S T P B 5
H112 H 0.3224 0.5000 0.4340 0.025 Uiso 0.6 2 calc R U P B 5
C113 C 0.2755(8) 0.5000 0.3481(5) 0.030(3) Uani 0.6 2 d S T P B 5
H113 H 0.2429 0.5000 0.3681 0.036 Uiso 0.6 2 calc R U P B 5
C114 C 0.2740(3) 0.5000 0.2828(3) 0.0203(10) Uani 0.6 2 d S T P B 5
H114 H 0.2408 0.5000 0.2576 0.024 Uiso 0.6 2 calc R U P B 5
C115 C 0.3209(7) 0.5000 0.1790(5) 0.028(2) Uani 0.6 2 d S T P B 5
H11A H 0.3561 0.5161 0.1661 0.042 Uiso 0.3 1 calc R U P B 5
H11B H 0.2945 0.5421 0.1609 0.042 Uiso 0.3 1 calc R U P B 5
H11C H 0.3116 0.4418 0.1624 0.042 Uiso 0.3 1 calc R U P B 5
C116 C 0.3087(7) 0.5000 0.3136(8) 0.041(3) Uani 0.4 2 d S T P C 6
C117 C 0.2828(6) 0.5000 0.2531(10) 0.043(3) Uani 0.4 2 d S T P C 6
H117 H 0.2451 0.5000 0.2479 0.052 Uiso 0.4 2 calc R U P C 6
C118 C 0.3134(12) 0.5000 0.1968(14) 0.051(6) Uani 0.4 2 d S T P C 6
H118 H 0.2955 0.5000 0.1545 0.061 Uiso 0.4 2 calc R U P C 6
C119 C 0.3666(8) 0.5000 0.2034(9) 0.049(4) Uani 0.4 2 d S T P C 6
H119 H 0.3867 0.5000 0.1662 0.059 Uiso 0.4 2 calc R U P C 6
C120 C 0.3925(9) 0.5000 0.2676(9) 0.052(5) Uani 0.4 2 d S T P C 6
H120 H 0.4302 0.5000 0.2734 0.063 Uiso 0.4 2 calc R U P C 6
C121 C 0.3651(6) 0.5000 0.3180(10) 0.036(3) Uani 0.4 2 d S T P C 6
H121 H 0.3837 0.5000 0.3600 0.043 Uiso 0.4 2 calc R U P C 6
C122 C 0.2776(12) 0.5000 0.3669(14) 0.045(6) Uani 0.4 2 d S T P C 6
H12A H 0.2942 0.5373 0.4013 0.068 Uiso 0.2 1 calc R U P C 6
H12B H 0.2748 0.4405 0.3834 0.068 Uiso 0.2 1 calc R U P C 6
H12C H 0.2421 0.5222 0.3532 0.068 Uiso 0.2 1 calc R U P C 6
C123 C 0.04305(19) -0.0470(4) 0.4221(2) 0.0436(18) Uani 0.5 1 d G . P D -1
C124 C 0.0150(2) 0.0071(5) 0.3772(2) 0.063(3) Uani 0.5 1 d G . P D -1
H12G H -0.0059 -0.0174 0.3411 0.076 Uiso 0.5 1 d G U P D -1
C125 C 0.0174(3) 0.0970(5) 0.3851(3) 0.070(4) Uani 0.5 1 d G . P D -1
H12H H -0.0018 0.1340 0.3545 0.084 Uiso 0.5 1 d G U P D -1
C126 C 0.0479(3) 0.1329(4) 0.4380(3) 0.053(2) Uani 0.5 1 d G . P D -1
H12I H 0.0495 0.1943 0.4434 0.064 Uiso 0.5 1 d G U P D -1
C127 C 0.0760(2) 0.0788(4) 0.4829(2) 0.0472(18) Uani 0.5 1 d G . P D -1
H12J H 0.0968 0.1033 0.5190 0.057 Uiso 0.5 1 d G U P D -1
C128 C 0.07355(19) -0.0112(4) 0.4749(2) 0.0393(19) Uani 0.5 1 d G . P D -1
H12K H 0.0928 -0.0481 0.5056 0.047 Uiso 0.5 1 d G U P D -1
C129 C 0.0399(4) -0.1450(4) 0.4127(4) 0.066(4) Uani 0.5 1 d G . P D -1
H12D H 0.0685 -0.1731 0.4402 0.099 Uiso 0.5 1 calc R U P D -1
H12E H 0.0438 -0.1592 0.3669 0.099 Uiso 0.5 1 calc R U P D -1
H12F H 0.0055 -0.1662 0.4249 0.099 Uiso 0.5 1 calc R U P D -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 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'
N N 0.0076 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3262 1.3024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1004 4.5392 '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
N1 Gd1 C33 164.85(10) . .
N1 Gd1 C57 159.70(10) . .
C33 Gd1 C57 34.6 . .
N1 Gd1 C34 140.96(10) . .
C33 Gd1 C34 33.8 . .
C57 Gd1 C34 56.7 . .
N1 Gd1 C32 135.15(10) . .
C33 Gd1 C32 32.4 . .
C57 Gd1 C32 58.3 . .
C34 Gd1 C32 56.7 . .
N1 Gd1 C58 139.41(9) . .
C33 Gd1 C58 54.3 . .
C57 Gd1 C58 32.5 . .
C34 Gd1 C58 54.2 . .
C32 Gd1 C58 85.4 . .
N1 Gd1 C35 132.15(9) . .
C33 Gd1 C35 53.8 . .
C57 Gd1 C35 53.7 . .
C34 Gd1 C35 32.8 . .
C32 Gd1 C35 84.6 . .
C58 Gd1 C35 31.0 . .
N1 Gd1 C56 131.43(10) . .
C33 Gd1 C56 58.6 . .
C57 Gd1 C56 31.6 . .
C34 Gd1 C56 87.4 . .
C32 Gd1 C56 66.3 . .
C58 Gd1 C56 55.2 . .
C35 Gd1 C56 83.2 . .
N1 Gd1 C1 113.08(9) . .
C33 Gd1 C1 56.7 . .
C57 Gd1 C1 86.2 . .
C34 Gd1 C1 30.4 . .
C32 Gd1 C1 63.1 . .
C58 Gd1 C1 82.6 . .
C35 Gd1 C1 54.7 . .
C56 Gd1 C1 115.02(5) . .
N1 Gd1 C15 109.17(9) . .
C33 Gd1 C15 56.0 . .
C57 Gd1 C15 87.4 . .
C34 Gd1 C15 63.6 . .
C32 Gd1 C15 30.3 . .
C58 Gd1 C15 109.59(5) . .
C35 Gd1 C15 96.3 . .
C56 Gd1 C15 95.4 . .
C1 Gd1 C15 51.7 . .
N1 Gd1 C16 99.64(9) . .
C33 Gd1 C16 65.9 . .
C57 Gd1 C16 100.4 . .
C34 Gd1 C16 54.4 . .
C32 Gd1 C16 53.5 . .
C58 Gd1 C16 108.59(5) . .
C35 Gd1 C16 83.7 . .
C56 Gd1 C16 119.18(5) . .
C1 Gd1 C16 29.6 . .
C15 Gd1 C16 28.7 . .
N1 Gd2 C62 156.98(12) . .
N1 Gd2 C42 165.44(10) . .
C62 Gd2 C42 34.9 . .
N1 Gd2 C63 137.96(9) . .
C62 Gd2 C63 34.0 . .
C42 Gd2 C63 56.4 . .
N1 Gd2 C41 144.64(10) . .
C62 Gd2 C41 56.4 . .
C42 Gd2 C41 34.0 . .
C63 Gd2 C41 54.7 . .
N1 Gd2 C43 134.42(7) . .
C62 Gd2 C43 58.2 . .
C42 Gd2 C43 32.3 . .
C63 Gd2 C43 87.3 . .
C41 Gd2 C43 57.7 . .
N1 Gd2 C61 128.32(10) . .
C62 Gd2 C61 31.5 . .
C42 Gd2 C61 58.3 . .
C63 Gd2 C61 56.3 . .
C41 Gd2 C61 86.9 . .
C43 Gd2 C61 65.2 . .
N1 Gd2 C40 133.66(7) . .
C62 Gd2 C40 55.3 . .
C42 Gd2 C40 54.9 . .
C63 Gd2 C40 32.8 . .
C41 Gd2 C40 31.7 . .
C43 Gd2 C40 85.5 . .
C61 Gd2 C40 85.0 . .
N1 Gd2 C80 109.59(8) . .
C62 Gd2 C80 55.5 . .
C42 Gd2 C80 85.0 . .
C63 Gd2 C80 29.6 . .
C41 Gd2 C80 82.1 . .
C43 Gd2 C80 113.6 . .
C61 Gd2 C80 61.9 . .
C40 Gd2 C80 53.6 . .
N1 Gd2 C18 118.16(10) . .
C62 Gd2 C18 84.3 . .
C42 Gd2 C18 54.9 . .
C63 Gd2 C18 81.7 . .
C41 Gd2 C18 29.1 . .
C43 Gd2 C18 62.9 . .
C61 Gd2 C18 112.9 . .
C40 Gd2 C18 52.1 . .
C80 Gd2 C18 105.61(5) . .
N1 Gd2 C78 104.96(10) . .
C62 Gd2 C78 52.1 . .
C42 Gd2 C78 84.7 . .
C63 Gd2 C78 60.0 . .
C41 Gd2 C78 107.4 . .
C43 Gd2 C78 92.79(5) . .
C61 Gd2 C78 28.2 . .
C40 Gd2 C78 92.8 . .
C80 Gd2 C78 48.9 . .
C18 Gd2 C78 136.2 . .
N1 Gd3 C27 156.45(16) . .
N1 Gd3 C51 151.64(15) . .
C27 Gd3 C51 33.0 . .
N1 Gd3 C26 144.11(14) . .
C27 Gd3 C26 35.6 . .
C51 Gd3 C26 62.27(6) . .
N1 Gd3 C50 141.57(15) . .
C27 Gd3 C50 58.31(5) . .
C51 Gd3 C50 33.5 . .
C26 Gd3 C50 70.72(6) . .
N1 Gd3 C49 137.31(16) . .
C27 Gd3 C49 65.84(6) . .
C51 Gd3 C49 58.31(5) . .
C26 Gd3 C49 55.93(5) . .
C50 Gd3 C49 33.1 . .
N1 Gd3 C25 136.06(15) . .
C27 Gd3 C25 59.26(6) . .
C51 Gd3 C25 70.74(6) . .
C26 Gd3 C25 32.4 . .
C50 Gd3 C25 59.04(6) . .
C49 Gd3 C25 30.5 . .
N1 Gd3 C28 124.40(14) . .
C27 Gd3 C28 32.1 . .
C51 Gd3 C28 56.16(6) . .
C26 Gd3 C28 52.33(5) . .
C50 Gd3 C28 87.75(8) . .
C49 Gd3 C28 97.41(8) . .
C25 Gd3 C28 83.85(7) . .
N1 Gd3 C11 115.57(12) . .
C27 Gd3 C11 53.93(5) . .
C51 Gd3 C11 86.45(8) . .
C26 Gd3 C11 30.6 . .
C50 Gd3 C11 101.16(8) . .
C49 Gd3 C11 83.75(8) . .
C25 Gd3 C11 54.79(5) . .
C28 Gd3 C11 49.3 . .
N1 Gd3 C74 112.39(13) . .
C27 Gd3 C74 85.66(7) . .
C51 Gd3 C74 55.2 . .
C26 Gd3 C74 99.20(8) . .
C50 Gd3 C74 29.3 . .
C49 Gd3 C74 50.0 . .
C25 Gd3 C74 80.46(7) . .
C28 Gd3 C74 110.97(9) . .
C11 Gd3 C74 129.77(9) . .
N1 Gd3 C12 107.62(12) . .
C27 Gd3 C12 52.01(6) . .
C51 Gd3 C12 82.60(8) . .
C26 Gd3 C12 50.20(5) . .
C50 Gd3 C12 110.06(9) . .
C49 Gd3 C12 105.87(8) . .
C25 Gd3 C12 80.83(7) . .
C28 Gd3 C12 29.0 . .
C11 Gd3 C12 29.1 . .
C74 Gd3 C12 137.44(9) . .
N1 Gd4 Gd5 29.57(7) . .
N1 Gd4 Gd6 29.23(10) . .
Gd5 Gd4 Gd6 58.79(6) . .
N1 Gd5 Gd4 31.15(5) . .
N1 Gd5 Gd6 31.55(5) . .
Gd4 Gd5 Gd6 62.69(8) . .
N1 Gd6 Gd5 29.62(8) . .
N1 Gd6 Gd4 28.91(10) . .
Gd5 Gd6 Gd4 58.52(5) . .
N1 Gd7 Gd9 31.3(2) . .
N1 Gd7 Gd8 26.11(16) . .
Gd9 Gd7 Gd8 57.39(19) . .
N1 Gd8 Gd9 32.35(19) . .
N1 Gd8 Gd7 26.44(17) . .
Gd9 Gd8 Gd7 58.8(2) . .
N1 Gd9 Gd8 32.24(18) . .
N1 Gd9 Gd7 31.6(2) . .
Gd8 Gd9 Gd7 63.82(18) . .
Gd11 Gd10 N1 77.2(6) . .
Gd11 Gd10 Gd12 82.0(6) . .
N1 Gd10 Gd12 27.12(17) . .
Gd10 Gd11 N1 76.4(6) . .
Gd10 Gd11 Gd12 83.3(6) . .
N1 Gd11 Gd12 27.58(18) . .
N1 Gd12 Gd11 27.62(19) . .
N1 Gd12 Gd10 27.06(18) . .
Gd11 Gd12 Gd10 14.7(3) . .
Gd8 N1 Gd9 115.4(4) . .
Gd8 N1 Gd7 127.5(3) . .
Gd9 N1 Gd7 117.1(4) . .
C34 C1 C2 113.2 . .
C34 C1 C16 121.3 . .
C2 C1 C16 119.3 . .
C34 C1 Gd1 63.7 . .
C2 C1 Gd1 102.9 . .
C16 C1 Gd1 80.4 . .
C37 C2 C1 125.8 . .
C37 C2 C3 109.1 . .
C1 C2 C3 118.3 . .
C6 C3 C17 124.2 . .
C6 C3 C2 122.7 . .
C17 C3 C2 107.1 . .
C13 C4 C9 119.9 . .
C13 C4 C5 118.2 . .
C9 C4 C5 118.3 . .
C16 C5 C6 115.4 . .
C16 C5 C4 121.2 . .
C6 C5 C4 120.3 . .
C7 C6 C3 115.3 . .
C7 C6 C5 118.8 . .
C3 C6 C5 120.8 . .
C6 C7 C19 122.0 . .
C6 C7 C8 122.8 . .
C19 C7 C8 106.9 . .
C9 C8 C21 126.5 . .
C9 C8 C7 119.3 . .
C21 C8 C7 107.5 . .
C8 C9 C10 113.6 . .
C8 C9 C4 120.5 . .
C10 C9 C4 120.6 . .
C23 C10 C11 116.5 . .
C23 C10 C9 121.4 . .
C11 C10 C9 117.4 . .
C26 C11 C12 107.8 . .
C26 C11 C10 122.1 . .
C12 C11 C10 121.4 . .
C26 C11 Gd3 62.8 . .
C12 C11 Gd3 78.72(7) . .
C10 C11 Gd3 97.39(6) . .
C13 C12 C28 123.1 . .
C13 C12 C11 122.0 . .
C28 C12 C11 108.4 . .
C13 C12 Gd3 101.0 . .
C28 C12 Gd3 69.61(6) . .
C11 C12 Gd3 72.17(6) . .
C14 C13 C12 113.6 . .
C14 C13 C4 122.7 . .
C12 C13 C4 118.3 . .
C13 C14 C15 115.7 . .
C13 C14 C30 125.1 . .
C15 C14 C30 111.2 . .
C16 C15 C32 120.7 . .
C16 C15 C14 126.5 . .
C32 C15 C14 105.0 . .
C16 C15 Gd1 78.2 . .
C32 C15 Gd1 65.2 . .
C14 C15 Gd1 99.2 . .
C15 C16 C5 115.5 . .
C15 C16 C1 116.2 . .
C5 C16 C1 122.8 . .
C15 C16 Gd1 73.1 . .
C5 C16 Gd1 104.2 . .
C1 C16 Gd1 70.0 . .
C3 C17 C18 118.9 . .
C3 C17 C38 110.0 . .
C18 C17 C38 123.2 . .
C19 C18 C41 118.4 . .
C19 C18 C17 118.1 . .
C41 C18 C17 116.3 . .
C19 C18 Gd2 85.2 . .
C41 C18 Gd2 61.5 . .
C17 C18 Gd2 96.9 . .
C18 C19 C20 121.6 . .
C18 C19 C7 120.5 . .
C20 C19 C7 107.9 . .
C21 C20 C43 120.2 . .
C21 C20 C19 107.9 . .
C43 C20 C19 121.6 . .
C22 C21 C20 122.8 . .
C22 C21 C8 117.7 . .
C20 C21 C8 109.2 . .
C21 C22 C45 117.6 . .
C21 C22 C23 118.2 . .
C45 C22 C23 110.9 . .
C10 C23 C22 122.2 . .
C10 C23 C24 117.2 . .
C22 C23 C24 106.5 . .
C25 C24 C46 119.8 . .
C25 C24 C23 124.9 . .
C46 C24 C23 106.8 . .
C49 C25 C24 122.4 . .
C49 C25 C26 116.8 . .
C24 C25 C26 113.8 . .
C49 C25 Gd3 74.04(6) . .
C24 C25 Gd3 101.55(6) . .
C26 C25 Gd3 68.43(7) . .
C11 C26 C25 122.1 . .
C11 C26 C27 109.2 . .
C25 C26 C27 116.7 . .
C11 C26 Gd3 86.64(6) . .
C25 C26 Gd3 79.20(8) . .
C27 C26 Gd3 68.78(7) . .
C51 C27 C28 119.9 . .
C51 C27 C26 125.1 . .
C28 C27 C26 103.3 . .
C51 C27 Gd3 74.93(6) . .
C28 C27 Gd3 86.74(7) . .
C26 C27 Gd3 75.63(7) . .
C12 C28 C29 120.1 . .
C12 C28 C27 110.7 . .
C29 C28 C27 119.5 . .
C12 C28 Gd3 81.43(5) . .
C29 C28 Gd3 95.31(6) . .
C27 C28 Gd3 61.21(5) . .
C30 C29 C53 114.3 . .
C30 C29 C28 119.5 . .
C53 C29 C28 118.5 . .
C29 C30 C31 128.7 . .
C29 C30 C14 117.5 . .
C31 C30 C14 103.5 . .
C32 C31 C55 124.4 . .
C32 C31 C30 110.9 . .
C55 C31 C30 115.9 . .
C32 C31 Gd1 62.7 . .
C55 C31 Gd1 79.7 . .
C30 C31 Gd1 101.6 . .
C33 C32 C31 117.7 . .
C33 C32 C15 122.0 . .
C31 C32 C15 108.8 . .
C33 C32 Gd1 65.4 . .
C31 C32 Gd1 87.9 . .
C15 C32 Gd1 84.5 . .
C32 C33 C34 117.6 . .
C32 C33 C57 120.3 . .
C34 C33 C57 110.7 . .
C32 C33 Gd1 82.2 . .
C34 C33 Gd1 77.5 . .
C57 C33 Gd1 76.0 . .
C1 C34 C33 121.6 . .
C1 C34 C35 121.7 . .
C33 C34 C35 106.9 . .
C1 C34 Gd1 85.9 . .
C33 C34 Gd1 68.7 . .
C35 C34 Gd1 83.4 . .
C36 C35 C58 124.9 . .
C36 C35 C34 120.8 . .
C58 C35 C34 106.1 . .
C36 C35 Gd1 103.3 . .
C58 C35 Gd1 71.8 . .
C34 C35 Gd1 63.8 . .
C65 C36 C35 117.3 . .
C65 C36 C37 118.6 . .
C35 C36 C37 116.8 . .
C2 C37 C36 119.5 . .
C2 C37 C38 109.2 . .
C36 C37 C38 118.0 . .
C39 C38 C17 118.5 . .
C39 C38 C37 124.7 . .
C17 C38 C37 104.4 . .
C38 C39 C40 119.2 . .
C38 C39 C64 116.6 . .
C40 C39 C64 115.1 . .
C39 C40 C41 122.0 . .
C39 C40 C63 123.3 . .
C41 C40 C63 104.1 . .
C39 C40 Gd2 102.0 . .
C41 C40 Gd2 67.7 . .
C63 C40 Gd2 65.2 . .
C18 C41 C40 119.8 . .
C18 C41 C42 120.3 . .
C40 C41 C42 109.8 . .
C18 C41 Gd2 89.5 . .
C40 C41 Gd2 80.6 . .
C42 C41 Gd2 67.1 . .
C62 C42 C43 118.8 . .
C62 C42 C41 107.8 . .
C43 C42 C41 121.4 . .
C62 C42 Gd2 71.4 . .
C43 C42 Gd2 84.1 . .
C41 C42 Gd2 78.86(5) . .
C20 C43 C42 116.1 . .
C20 C43 C44 118.2 . .
C42 C43 C44 118.7 . .
C20 C43 Gd2 92.0 . .
C42 C43 Gd2 63.6 . .
C44 C43 Gd2 88.3 . .
C60 C44 C45 113.6 . .
C60 C44 C43 120.2 . .
C45 C44 C43 119.9 . .
C60 C44 Gd2 76.9 . .
C45 C44 Gd2 108.6 . .
C43 C44 Gd2 62.6 . .
C22 C45 C44 120.6 . .
C22 C45 C46 107.8 . .
C44 C45 C46 121.1 . .
C47 C46 C45 121.8 . .
C47 C46 C24 119.3 . .
C45 C46 C24 107.8 . .
C59 C47 C46 116.2 . .
C59 C47 C48 119.3 . .
C46 C47 C48 118.1 . .
C75 C48 C47 119.7 . .
C75 C48 C49 109.8 . .
C47 C48 C49 121.3 . .
C25 C49 C48 118.5 . .
C25 C49 C50 126.3 . .
C48 C49 C50 104.1 . .
C25 C49 Gd3 75.47(6) . .
C48 C49 Gd3 94.78(6) . .
C50 C49 Gd3 69.63(6) . .
C74 C50 C51 122.9 . .
C74 C50 C49 108.8 . .
C51 C50 C49 117.1 . .
C74 C50 Gd3 89.51(6) . .
C51 C50 Gd3 70.25(7) . .
C49 C50 Gd3 77.29(7) . .
C27 C51 C52 120.3 . .
C27 C51 C50 117.6 . .
C52 C51 C50 114.4 . .
C27 C51 Gd3 72.07(6) . .
C52 C51 Gd3 94.47(7) . .
C50 C51 Gd3 76.29(7) . .
C51 C52 C53 120.9 . .
C51 C52 C72 121.8 . .
C53 C52 C72 108.5 . .
C51 C52 Gd3 57.22(5) . .
C53 C52 Gd3 92.82(6) . .
C72 C52 Gd3 93.99(5) . .
C29 C53 C52 120.1 . .
C29 C53 C54 122.5 . .
C52 C53 C54 107.0 . .
C71 C54 C55 122.1 . .
C71 C54 C53 107.9 . .
C55 C54 C53 119.8 . .
C31 C55 C54 118.5 . .
C31 C55 C56 117.6 . .
C54 C55 C56 118.0 . .
C31 C55 Gd1 72.4 . .
C54 C55 Gd1 109.4 . .
C56 C55 Gd1 66.0 . .
C69 C56 C57 117.4 . .
C69 C56 C55 117.9 . .
C57 C56 C55 116.9 . .
C69 C56 Gd1 94.6 . .
C57 C56 Gd1 62.9 . .
C55 C56 Gd1 84.8 . .
C33 C57 C56 122.5 . .
C33 C57 C58 106.8 . .
C56 C57 C58 120.3 . .
C33 C57 Gd1 69.4 . .
C56 C57 Gd1 85.5 . .
C58 C57 Gd1 82.2 . .
C67 C58 C35 118.2 . .
C67 C58 C57 121.2 . .
C35 C58 C57 109.1 . .
C67 C58 Gd1 92.6 . .
C35 C58 Gd1 77.2 . .
C57 C58 Gd1 65.3 . .
C47 C59 C60 122.4 . .
C47 C59 C77 119.5 . .
C60 C59 C77 107.6 . .
C44 C60 C59 124.0 . .
C44 C60 C61 120.6 . .
C59 C60 C61 105.2 . .
C44 C60 Gd2 75.8 . .
C59 C60 Gd2 101.2 . .
C61 C60 Gd2 63.0 . .
C62 C61 C78 118.3 . .
C62 C61 C60 118.5 . .
C78 C61 C60 112.7 . .
C62 C61 Gd2 61.7 . .
C78 C61 Gd2 88.3 . .
C60 C61 Gd2 88.7 . .
C61 C62 C63 119.5 . .
C61 C62 C42 122.8 . .
C63 C62 C42 108.2 . .
C61 C62 Gd2 86.7 . .
C63 C62 Gd2 77.90(5) . .
C42 C62 Gd2 73.8 . .
C80 C63 C62 121.1 . .
C80 C63 C40 120.3 . .
C62 C63 C40 109.7 . .
C80 C63 Gd2 89.2 . .
C62 C63 Gd2 68.1 . .
C40 C63 Gd2 82.1 . .
C81 C64 C39 120.7 . .
C81 C64 C65 109.8 . .
C39 C64 C65 119.2 . .
C36 C65 C66 119.2 . .
C36 C65 C64 122.5 . .
C66 C65 C64 105.1 . .
C65 C66 C82 110.1 . .
C65 C66 C67 124.5 . .
C82 C66 C67 116.1 . .
C68 C67 C58 117.0 . .
C68 C67 C66 120.7 . .
C58 C67 C66 114.9 . .
C67 C68 C69 123.7 . .
C67 C68 C84 119.0 . .
C69 C68 C84 108.5 . .
C56 C69 C70 122.0 . .
C56 C69 C68 120.0 . .
C70 C69 C68 108.7 . .
C71 C70 C69 120.7 . .
C71 C70 C85 122.2 . .
C69 C70 C85 106.9 . .
C70 C71 C72 115.9 . .
C70 C71 C54 118.3 . .
C72 C71 C54 110.9 . .
C73 C72 C71 122.4 . .
C73 C72 C52 121.3 . .
C71 C72 C52 104.9 . .
C72 C73 C74 114.4 . .
C72 C73 C86 122.9 . .
C74 C73 C86 116.8 . .
C50 C74 C75 109.4 . .
C50 C74 C73 122.5 . .
C75 C74 C73 121.0 . .
C50 C74 Gd3 61.2 . .
C75 C74 Gd3 89.90(7) . .
C73 C74 Gd3 91.80(6) . .
C76 C75 C48 121.3 . .
C76 C75 C74 122.4 . .
C48 C75 C74 107.6 . .
C77 C76 C75 118.0 . .
C77 C76 C87 117.5 . .
C75 C76 C87 119.5 . .
C76 C77 C78 123.1 . .
C76 C77 C59 120.9 . .
C78 C77 C59 109.9 . .
C79 C78 C61 123.5 . .
C79 C78 C77 121.1 . .
C61 C78 C77 104.0 . .
C79 C78 Gd2 77.4 . .
C61 C78 Gd2 63.5 . .
C77 C78 Gd2 97.9 . .
C78 C79 C80 116.7 . .
C78 C79 C88 117.6 . .
C80 C79 C88 121.5 . .
C78 C79 Gd2 75.7 . .
C80 C79 Gd2 69.2 . .
C88 C79 Gd2 105.5 . .
C63 C80 C81 114.5 . .
C63 C80 C79 119.9 . .
C81 C80 C79 119.4 . .
C63 C80 Gd2 61.2 . .
C81 C80 Gd2 102.4 . .
C79 C80 Gd2 82.5 . .
C64 C81 C80 124.6 . .
C64 C81 C82 107.1 . .
C80 C81 C82 119.7 . .
C83 C82 C66 125.3 . .
C83 C82 C81 120.4 . .
C66 C82 C81 107.5 . .
C84 C83 C82 113.8 . .
C84 C83 C88 120.8 . .
C82 C83 C88 121.6 . .
C83 C84 C68 123.4 . .
C83 C84 C85 120.9 . .
C68 C84 C85 105.8 . .
C86 C85 C70 121.7 . .
C86 C85 C84 120.5 . .
C70 C85 C84 109.5 . .
C85 C86 C73 114.2 . .
C85 C86 C87 119.0 . .
C73 C86 C87 122.7 . .
C76 C87 C86 117.0 . .
C76 C87 C88 119.7 . .
C86 C87 C88 120.3 . .
C83 C88 C79 117.2 . .
C83 C88 C87 118.2 . .
C79 C88 C87 120.5 . .
N2 Ni1 N3 89.91(6) . .
N3 Ni1 N3 177.80(12) 6 .
N2 Ni1 N4 178.40(12) . .
N3 Ni1 N4 90.06(6) . .
C92 N2 C92 104.0(3) 6 .
C92 N2 Ni1 127.97(13) . .
C94 N3 C97 104.06(19) . .
C94 N3 Ni1 128.16(16) . .
C97 N3 Ni1 127.78(16) . .
C99 N4 C99 104.6(3) . 6
C99 N4 Ni1 127.68(13) . .
C91 C91 C92 106.46(14) 6 .
C91 C91 C101 128.60(15) 6 .
C92 C91 C101 124.7(2) . .
C93 C92 N2 125.0(2) . .
C93 C92 C91 123.4(2) . .
N2 C92 C91 111.5(2) . .
C92 C93 C94 124.1(2) . .
N3 C94 C93 124.8(2) . .
N3 C94 C95 112.0(2) . .
C93 C94 C95 123.2(2) . .
C96 C95 C94 106.2(2) . .
C96 C95 C103 128.9(2) . .
C94 C95 C103 124.9(2) . .
C95 C96 C97 106.2(2) . .
C95 C96 C105 129.0(2) . .
C97 C96 C105 124.7(2) . .
C98 C97 N3 125.1(2) . .
C98 C97 C96 123.5(2) . .
N3 C97 C96 111.5(2) . .
C97 C98 C99 123.8(2) . .
N4 C99 C98 125.6(2) . .
N4 C99 C100 111.4(2) . .
C98 C99 C100 123.0(2) . .
C100 C100 C99 106.29(14) 6 .
C100 C100 C107 128.50(15) 6 .
C99 C100 C107 125.1(2) . .
C91 C101 C102 111.6(2) . .
C95 C103 C104 113.1(3) . .
C96 C105 C106 113.4(3) . .
C100 C107 C108 113.2(2) . .
C110 C109 C114 118.5(6) . .
C110 C109 C115 120.5(8) . .
C114 C109 C115 121.0(8) . .
C109 C110 C111 120.5(6) . .
C112 C111 C110 120.0(6) . .
C111 C112 C113 118.0(8) . .
C114 C113 C112 123.1(14) . .
C113 C114 C109 120.0(10) . .
C117 C116 C122 117(2) . .
C117 C116 C121 117.6(16) . .
C122 C116 C121 125.0(19) . .
C116 C117 C118 119.1(18) . .
C119 C118 C117 121(2) . .
C118 C119 C120 118(2) . .
C121 C120 C119 121(2) . .
C120 C121 C116 123.2(17) . .
C124 C123 C128 120.1 . .
C124 C123 C129 119.2 . .
C128 C123 C129 120.7 . .
C125 C124 C123 119.9 . .
C124 C125 C126 120.0 . .
C127 C126 C125 120.1 . .
C128 C127 C126 119.9 . .
C127 C128 C123 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 N1 2.1402(17) .
Gd1 C33 2.3655(15) .
Gd1 C57 2.4516(16) .
Gd1 C34 2.4785(16) .
Gd1 C32 2.5781(15) .
Gd1 C58 2.6723(19) .
Gd1 C35 2.7438(19) .
Gd1 C56 2.7465(16) .
Gd1 C1 2.7577(16) .
Gd1 C15 2.8276(17) .
Gd1 C16 2.8938(17) .
Gd2 N1 2.216(3) .
Gd2 C62 2.3746(13) .
Gd2 C42 2.4057(14) .
Gd2 C63 2.5022(15) .
Gd2 C41 2.5614(16) .
Gd2 C43 2.6717(18) .
Gd2 C61 2.6916(18) .
Gd2 C40 2.7310(17) .
Gd2 C80 2.8552(19) .
Gd2 C18 2.9146(19) .
Gd2 C78 3.006(2) .
Gd3 N1 2.181(3) .
Gd3 C27 2.407(3) .
Gd3 C51 2.443(2) .
Gd3 C26 2.502(3) .
Gd3 C50 2.522(2) .
Gd3 C49 2.624(3) .
Gd3 C25 2.642(3) .
Gd3 C28 2.742(3) .
Gd3 C11 2.808(3) .
Gd3 C74 2.878(3) .
Gd3 C12 2.893(3) .
Gd4 N1 2.234(3) .
Gd4 Gd5 3.766(2) .
Gd4 Gd6 3.924(4) .
Gd5 N1 2.131(3) .
Gd5 Gd6 3.777(2) .
Gd6 N1 2.2559(17) .
Gd7 N1 2.167(5) .
Gd7 Gd9 3.682(9) .
Gd7 Gd8 3.864(7) .
Gd8 N1 2.142(3) .
Gd8 Gd9 3.627(8) .
Gd9 N1 2.149(6) .
Gd10 Gd11 0.990(17) .
Gd10 N1 2.166(7) .
Gd10 Gd12 3.862(9) .
Gd11 N1 2.174(7) .
Gd11 Gd12 3.850(9) .
Gd12 N1 2.171(6) .
C1 C34 1.4004 .
C1 C2 1.4232 .
C1 C16 1.4490 .
C2 C37 1.4082 .
C2 C3 1.4297 .
C3 C6 1.4091 .
C3 C17 1.4196 .
C4 C13 1.4533 .
C4 C9 1.4659 .
C4 C5 1.4776 .
C5 C16 1.4470 .
C5 C6 1.4596 .
C6 C7 1.3919 .
C7 C19 1.4559 .
C7 C8 1.4593 .
C8 C9 1.4191 .
C8 C21 1.4295 .
C9 C10 1.4541 .
C10 C23 1.4154 .
C10 C11 1.4381 .
C11 C26 1.4311 .
C11 C12 1.4356 .
C12 C13 1.4145 .
C12 C28 1.4165 .
C13 C14 1.4070 .
C14 C15 1.4552 .
C14 C30 1.4627 .
C15 C16 1.4202 .
C15 C32 1.4327 .
C17 C18 1.4231 .
C17 C38 1.4586 .
C18 C19 1.3970 .
C18 C41 1.4154 .
C19 C20 1.4417 .
C20 C21 1.4211 .
C20 C43 1.4224 .
C21 C22 1.4188 .
C22 C45 1.4333 .
C22 C23 1.4341 .
C23 C24 1.5089 .
C24 C25 1.3917 .
C24 C46 1.4757 .
C25 C49 1.3852 .
C25 C26 1.4403 .
C26 C27 1.5027 .
C27 C51 1.3780 .
C27 C28 1.4578 .
C28 C29 1.4314 .
C29 C30 1.3774 .
C29 C53 1.3967 .
C30 C31 1.4348 .
C31 C32 1.4248 .
C31 C55 1.4250 .
C32 C33 1.3932 .
C33 C34 1.4135 .
C33 C57 1.4329 .
C34 C35 1.4956 .
C35 C36 1.3944 .
C35 C58 1.4486 .
C36 C65 1.3820 .
C36 C37 1.4296 .
C37 C38 1.4621 .
C38 C39 1.3828 .
C39 C40 1.4024 .
C39 C64 1.4358 .
C40 C41 1.4566 .
C40 C63 1.4934 .
C41 C42 1.4595 .
C42 C62 1.4319 .
C42 C43 1.4354 .
C43 C44 1.4625 .
C44 C60 1.4228 .
C44 C45 1.4501 .
C45 C46 1.4670 .
C46 C47 1.4327 .
C47 C59 1.3804 .
C47 C48 1.4346 .
C48 C75 1.4098 .
C48 C49 1.4654 .
C49 C50 1.4687 .
C50 C74 1.4072 .
C50 C51 1.4315 .
C51 C52 1.3785 .
C52 C53 1.4454 .
C52 C72 1.5039 .
C53 C54 1.4535 .
C54 C71 1.4347 .
C54 C55 1.4494 .
C55 C56 1.4670 .
C56 C69 1.4227 .
C56 C57 1.4446 .
C57 C58 1.4494 .
C58 C67 1.4285 .
C59 C60 1.4319 .
C59 C77 1.4517 .
C60 C61 1.4326 .
C61 C62 1.4102 .
C61 C78 1.4232 .
C62 C63 1.4306 .
C63 C80 1.4108 .
C64 C81 1.4274 .
C64 C65 1.4748 .
C65 C66 1.4352 .
C66 C82 1.4371 .
C66 C67 1.4412 .
C67 C68 1.3828 .
C68 C69 1.4367 .
C68 C84 1.4538 .
C69 C70 1.4338 .
C70 C71 1.4012 .
C70 C85 1.4369 .
C71 C72 1.4194 .
C72 C73 1.3812 .
C73 C74 1.4303 .
C73 C86 1.4451 .
C74 C75 1.4198 .
C75 C76 1.4059 .
C76 C77 1.4010 .
C76 C87 1.4541 .
C77 C78 1.4367 .
C78 C79 1.4051 .
C79 C80 1.4462 .
C79 C88 1.4594 .
C80 C81 1.4353 .
C81 C82 1.4559 .
C82 C83 1.4166 .
C83 C84 1.3975 .
C83 C88 1.4536 .
C84 C85 1.4549 .
C85 C86 1.4181 .
C86 C87 1.4630 .
C87 C88 1.4684 .
Ni1 N2 1.959(3) .
Ni1 N3 1.962(2) .
Ni1 N4 1.962(3) .
N2 C92 1.379(3) .
N3 C94 1.374(3) .
N3 C97 1.383(3) .
N4 C99 1.373(3) .
C91 C91 1.357(5) 6
C91 C92 1.441(3) .
C91 C101 1.496(3) .
C92 C93 1.375(3) .
C93 C94 1.382(3) .
C94 C95 1.444(3) .
C95 C96 1.365(4) .
C95 C103 1.497(4) .
C96 C97 1.448(3) .
C96 C105 1.494(4) .
C97 C98 1.376(3) .
C98 C99 1.377(3) .
C99 C100 1.447(3) .
C100 C100 1.362(5) 6
C100 C107 1.498(4) .
C101 C102 1.531(4) .
C103 C104 1.538(5) .
C105 C106 1.529(5) .
C107 C108 1.528(4) .
C109 C110 1.388(9) .
C109 C114 1.405(9) .
C109 C115 1.494(12) .
C110 C111 1.408(11) .
C111 C112 1.383(9) .
C112 C113 1.388(17) .
C113 C114 1.343(13) .
C116 C117 1.36(2) .
C116 C122 1.40(3) .
C116 C121 1.42(2) .
C117 C118 1.44(3) .
C118 C119 1.34(4) .
C119 C120 1.43(2) .
C120 C121 1.29(3) .
C123 C124 1.3938 .
C123 C128 1.3943 .
C123 C129 1.5200 .
C124 C125 1.3918 .
C125 C126 1.3946 .
C126 C127 1.3938 .
C127 C128 1.3919 .
