#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:09:12 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/16/7041671.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_7041671
loop_
_publ_author_name
'Wang, Shiqing'
'Yang, Xiaoping'
'Qian, Jinjie'
'Li, Qipeng'
'Chen, Zhongning'
'Zhang, Lijie'
'Huang, Shaoming'
'Wang, Chengri'
'Jones, Richard A.'
_publ_section_title
;
 Anion dependent self-assembly of sandwich 13-metal Ni-Ln nanoclusters
 with a long-chain Schiff base ligand.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1748
_journal_page_last               1752
_journal_paper_doi               10.1039/c6dt03830a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'C168 H210 Gd6 N12 Ni7 O54, 2(C2 H6 O), 4(C H4 O), 8(O)'
_chemical_formula_sum            'C164 H220 Gd6 N12 Ni7 O80'
_chemical_formula_weight         4993.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-16 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.1690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.0972(10)
_cell_length_b                   37.019(2)
_cell_length_c                   17.7843(10)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      27.9752
_cell_measurement_theta_min      1.3611
_cell_volume                     10187.4(10)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76403
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5016
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         5.282
_refine_diff_density_min         -3.786
_refine_diff_density_rms         0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1224
_refine_ls_number_reflns         17879
_refine_ls_number_restraints     831
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1493P)²+410.9752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2613
_refine_ls_wR_factor_ref         0.2823
_reflns_number_gt                14331
_reflns_number_total             17879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03830a2.cif
_cod_data_source_block           cluster-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041671--7041674.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7041671
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Gd1 Gd 0.45848(2) 0.148277(10) 0.57874(2) 0.01974(9) Uani 1 1 d U
Gd2 Gd 0.29149(2) 0.118048(10) 0.32335(2) 0.02227(9) Uani 1 1 d U
Gd3 Gd 0.23412(2) 0.080135(10) 0.52696(2) 0.02228(9) Uani 1 1 d U
Ni1 Ni 0.5000 0.0000 0.5000 0.01716(16) Uani 1 2 d SU
Ni2 Ni 0.48624(5) 0.16447(2) 0.41280(5) 0.0177(2) Uani 1 1 d U
Ni3 Ni 0.13604(5) 0.06436(2) 0.31371(5) 0.01716(16) Uani 1 1 d U
Ni4 Ni 0.38219(6) 0.10538(3) 0.70690(5) 0.0201(2) Uani 1 1 d U
N1 N 0.4833(4) 0.07264(19) 0.7774(4) 0.0278(17) Uani 1 1 d U
N2 N 0.3566(4) 0.12278(19) 0.8046(4) 0.0276(16) Uani 1 1 d U
N3 N 0.5687(4) 0.13361(18) 0.3830(4) 0.0248(16) Uani 1 1 d U
N4 N 0.5249(4) 0.21341(19) 0.3865(4) 0.0268(16) Uani 1 1 d U
N5 N 0.1422(4) 0.0094(2) 0.3025(4) 0.0298(17) Uani 1 1 d U
N6 N 0.0104(4) 0.06965(19) 0.2264(4) 0.0290(17) Uani 1 1 d U
O1 O 0.1694(4) 0.01932(18) 0.6198(4) 0.0426(18) Uani 1 1 d U
O2 O 0.2985(3) 0.06370(14) 0.6736(3) 0.0221(13) Uani 1 1 d U
O3 O 0.5670(5) 0.0905(2) 0.9485(4) 0.057(2) Uani 1 1 d U
O4 O 0.4168(5) 0.1044(2) 0.9841(4) 0.055(2) Uani 1 1 d U
O5 O 0.4533(3) 0.15053(13) 0.7140(3) 0.0210(13) Uani 1 1 d U
O6 O 0.4933(3) 0.20739(14) 0.6560(3) 0.0260(13) Uani 1 1 d U
O7 O 0.6548(4) 0.17217(17) 0.6920(3) 0.0360(16) Uani 1 1 d U
O8 O 0.5700(3) 0.16327(14) 0.5342(3) 0.0189(12) Uani 1 1 d U
O9 O 0.6381(5) 0.1620(3) 0.2701(5) 0.074(2) Uani 1 1 d U
O10 O 0.6592(5) 0.2353(3) 0.3364(5) 0.066(2) Uani 1 1 d U
O11 O 0.3832(3) 0.16322(14) 0.3000(3) 0.0229(13) Uani 1 1 d U
O12 O 0.2188(3) 0.15921(16) 0.1999(3) 0.0295(14) Uani 1 1 d U
O13 O 0.2583(4) 0.0964(2) 0.1398(4) 0.0458(17) Uani 1 1 d U
O14 O 0.1917(3) 0.07253(14) 0.2350(3) 0.0234(13) Uani 1 1 d U
O15 O -0.0169(5) -0.0323(2) 0.2502(5) 0.061(2) Uani 1 1 d U
O16 O -0.1237(4) 0.0199(2) 0.1239(5) 0.058(2) Uani 1 1 d U
O17 O 0.0969(3) 0.06493(14) 0.4088(3) 0.0243(13) Uani 1 1 d U
O18 O 0.0955(3) 0.08816(15) 0.5450(3) 0.0276(14) Uani 1 1 d U
O19 O 0.4245(3) 0.12139(13) 0.4446(3) 0.0171(12) Uani 1 1 d U
O20 O 0.2617(3) 0.07325(14) 0.4068(3) 0.0201(12) Uani 1 1 d U
O21 O 0.3848(3) 0.09643(13) 0.5909(3) 0.0189(12) Uani 1 1 d U
O22 O 0.1674(3) 0.13386(14) 0.4473(3) 0.0234(13) Uani 1 1 d U
O23 O 0.1431(3) 0.12309(15) 0.3156(3) 0.0246(13) Uani 1 1 d U
O24 O 0.2779(3) 0.17531(15) 0.3822(3) 0.0240(13) Uani 1 1 d U
O25 O 0.4107(3) 0.19378(14) 0.4663(3) 0.0197(12) Uani 1 1 d U
O26 O 0.2648(3) 0.13298(14) 0.6229(3) 0.0226(13) Uani 1 1 d U
O27 O 0.3214(3) 0.17246(13) 0.5648(3) 0.0215(12) Uani 1 1 d U
O28 O 0.2698(4) 0.01856(18) 0.5283(4) 0.0415(17) Uani 1 1 d U
O29 O 0.4084(6) 0.0157(3) 0.5573(6) 0.083(3) Uani 1 1 d U
O30 O 0.5628(3) 0.10259(16) 0.6315(4) 0.0336(15) Uani 1 1 d U
O31 O 0.5417(5) 0.05910(19) 0.5399(5) 0.062(2) Uani 1 1 d U
O32 O 0.3991(5) 0.0282(2) 0.3853(5) 0.054(2) Uani 1 1 d U
O33 O 0.3816(4) 0.07467(18) 0.3025(4) 0.0377(16) Uani 1 1 d U
C1 C 0.1108(7) -0.0068(3) 0.5626(7) 0.057(3) Uani 1 1 d U
H1A H 0.0698 0.0055 0.5144 0.086 Uiso 1 1 calc R
H1B H 0.0806 -0.0195 0.5894 0.086 Uiso 1 1 calc R
H1C H 0.1431 -0.0238 0.5461 0.086 Uiso 1 1 calc R
C2 C 0.2433(5) 0.0065(2) 0.6818(5) 0.033(2) Uani 1 1 d U
C3 C 0.2541(7) -0.0274(3) 0.7168(6) 0.048(3) Uani 1 1 d U
H3A H 0.2071 -0.0430 0.6998 0.058 Uiso 1 1 calc R
C4 C 0.3323(7) -0.0386(3) 0.7760(7) 0.053(3) Uani 1 1 d U
H4A H 0.3395 -0.0618 0.7981 0.064 Uiso 1 1 calc R
C5 C 0.4004(6) -0.0144(3) 0.8020(6) 0.046(3) Uani 1 1 d U
H5A H 0.4530 -0.0213 0.8444 0.055 Uiso 1 1 calc R
C6 C 0.3931(5) 0.0193(3) 0.7676(5) 0.034(2) Uani 1 1 d U
C7 C 0.3145(5) 0.0313(2) 0.7088(4) 0.0274(19) Uani 1 1 d U
C8 C 0.4734(5) 0.0410(2) 0.7967(5) 0.032(2) Uani 1 1 d U
H8A H 0.5231 0.0297 0.8345 0.039 Uiso 1 1 calc R
C9 C 0.5727(6) 0.0877(3) 0.8166(6) 0.040(2) Uani 1 1 d U
H9A H 0.5836 0.1017 0.7759 0.048 Uiso 1 1 calc R
H9B H 0.6141 0.0680 0.8351 0.048 Uiso 1 1 calc R
C10 C 0.5845(6) 0.1114(3) 0.8895(6) 0.044(2) Uani 1 1 d U
H10A H 0.6432 0.1206 0.9151 0.052 Uiso 1 1 calc R
H10B H 0.5453 0.1318 0.8709 0.052 Uiso 1 1 calc R
C12 C 0.5686(8) 0.1112(4) 1.0169(7) 0.062(3) Uani 1 1 d U
H12A H 0.5548 0.1363 1.0011 0.075 Uiso 1 1 calc R
H12B H 0.6252 0.1100 1.0634 0.075 Uiso 1 1 calc R
C13 C 0.5008(8) 0.0944(4) 1.0401(7) 0.067(3) Uani 1 1 d U
H13A H 0.5059 0.0683 1.0403 0.080 Uiso 1 1 calc R
H13B H 0.5109 0.1020 1.0957 0.080 Uiso 1 1 calc R
C15 C 0.3759(7) 0.0797(3) 0.9170(6) 0.045(2) Uani 1 1 d U
H15A H 0.3455 0.0613 0.9332 0.054 Uiso 1 1 calc R
H15B H 0.4194 0.0677 0.9044 0.054 Uiso 1 1 calc R
C16 C 0.3136(6) 0.0989(3) 0.8415(5) 0.038(2) Uani 1 1 d U
H16A H 0.2793 0.0812 0.8004 0.046 Uiso 1 1 calc R
H16B H 0.2745 0.1131 0.8562 0.046 Uiso 1 1 calc R
C17 C 0.3663(5) 0.1553(2) 0.8288(5) 0.034(2) Uani 1 1 d U
H17A H 0.3473 0.1612 0.8691 0.041 Uiso 1 1 calc R
C18 C 0.4042(5) 0.1848(2) 0.8004(5) 0.032(2) Uani 1 1 d U
C19 C 0.3956(6) 0.2196(3) 0.8302(6) 0.043(2) Uani 1 1 d U
H19A H 0.3733 0.2218 0.8693 0.052 Uiso 1 1 calc R
C20 C 0.4205(6) 0.2506(3) 0.8010(6) 0.047(2) Uani 1 1 d U
H20A H 0.4129 0.2734 0.8187 0.057 Uiso 1 1 calc R
C21 C 0.4565(6) 0.2466(3) 0.7452(6) 0.041(2) Uani 1 1 d U
H21A H 0.4763 0.2669 0.7278 0.049 Uiso 1 1 calc R
C22 C 0.4638(5) 0.2141(2) 0.7153(5) 0.0289(19) Uani 1 1 d U
C23 C 0.4414(5) 0.1811(2) 0.7442(5) 0.0244(18) Uani 1 1 d U
C24 C 0.5257(5) 0.2383(2) 0.6280(5) 0.031(2) Uani 1 1 d U
H24A H 0.5731 0.2489 0.6744 0.046 Uiso 1 1 calc R
H24B H 0.4804 0.2558 0.6040 0.046 Uiso 1 1 calc R
H24C H 0.5450 0.2307 0.5871 0.046 Uiso 1 1 calc R
C25 C 0.6974(7) 0.1751(3) 0.7813(6) 0.046(3) Uani 1 1 d U
H25A H 0.6589 0.1861 0.8012 0.069 Uiso 1 1 calc R
H25B H 0.7483 0.1897 0.7970 0.069 Uiso 1 1 calc R
H25C H 0.7133 0.1515 0.8052 0.069 Uiso 1 1 calc R
C26 C 0.7000(5) 0.1572(2) 0.6536(5) 0.0259(19) Uani 1 1 d U
C27 C 0.7869(5) 0.1466(2) 0.6927(5) 0.034(2) Uani 1 1 d U
H27A H 0.8189 0.1506 0.7492 0.041 Uiso 1 1 calc R
C28 C 0.8250(5) 0.1299(3) 0.6462(6) 0.038(2) Uani 1 1 d U
H28A H 0.8825 0.1226 0.6715 0.045 Uiso 1 1 calc R
C29 C 0.7768(6) 0.1243(3) 0.5623(6) 0.042(2) Uani 1 1 d U
H29A H 0.8028 0.1134 0.5315 0.050 Uiso 1 1 calc R
C30 C 0.6906(5) 0.1345(2) 0.5225(5) 0.0283(19) Uani 1 1 d U
C31 C 0.6512(5) 0.1520(2) 0.5670(5) 0.0236(18) Uani 1 1 d U
C32 C 0.6460(5) 0.1263(3) 0.4339(5) 0.034(2) Uani 1 1 d U
H32A H 0.6785 0.1140 0.4116 0.041 Uiso 1 1 calc R
C33 C 0.5419(6) 0.1222(3) 0.2968(5) 0.038(2) Uani 1 1 d U
H33A H 0.4826 0.1138 0.2740 0.045 Uiso 1 1 calc R
H33B H 0.5781 0.1024 0.2947 0.045 Uiso 1 1 calc R
C34 C 0.5495(6) 0.1541(3) 0.2448(5) 0.042(2) Uani 1 1 d U
H34A H 0.5228 0.1478 0.1862 0.050 Uiso 1 1 calc R
H34D H 0.5200 0.1751 0.2529 0.050 Uiso 1 1 calc R
C36 C 0.6576(12) 0.1913(5) 0.2337(11) 0.105(4) Uani 1 1 d U
H36A H 0.6042 0.2014 0.1924 0.125 Uiso 1 1 calc R
H36B H 0.6915 0.1832 0.2049 0.125 Uiso 1 1 calc R
C37 C 0.7046(8) 0.2195(4) 0.2912(8) 0.077(3) Uani 1 1 d U
H37D H 0.7178 0.2385 0.2607 0.093 Uiso 1 1 calc R
H37B H 0.7591 0.2096 0.3310 0.093 Uiso 1 1 calc R
C39 C 0.6793(6) 0.2191(3) 0.4149(6) 0.045(2) Uani 1 1 d U
H39A H 0.7347 0.2278 0.4556 0.054 Uiso 1 1 calc R
H39B H 0.6826 0.1931 0.4108 0.054 Uiso 1 1 calc R
C40 C 0.6085(5) 0.2291(2) 0.4411(5) 0.032(2) Uani 1 1 d U
H40A H 0.6246 0.2207 0.4974 0.039 Uiso 1 1 calc R
H40B H 0.6031 0.2552 0.4408 0.039 Uiso 1 1 calc R
C41 C 0.4752(5) 0.2345(2) 0.3277(5) 0.0268(19) Uani 1 1 d U
H41A H 0.4971 0.2572 0.3248 0.032 Uiso 1 1 calc R
C42 C 0.3884(5) 0.2263(2) 0.2657(4) 0.0248(18) Uani 1 1 d U
C43 C 0.3441(5) 0.2554(2) 0.2143(5) 0.031(2) Uani 1 1 d U
H43A H 0.3728 0.2773 0.2201 0.038 Uiso 1 1 calc R
C44 C 0.2604(5) 0.2526(2) 0.1561(5) 0.032(2) Uani 1 1 d U
H44A H 0.2330 0.2722 0.1227 0.038 Uiso 1 1 calc R
C45 C 0.2166(5) 0.2200(2) 0.1475(5) 0.029(2) Uani 1 1 d U
H45A H 0.1599 0.2175 0.1077 0.034 Uiso 1 1 calc R
C46 C 0.2582(5) 0.1914(2) 0.1982(5) 0.0261(19) Uani 1 1 d U
C47 C 0.3454(4) 0.1931(2) 0.2563(4) 0.0208(17) Uani 1 1 d U
C48 C 0.1299(5) 0.1544(2) 0.1413(5) 0.033(2) Uani 1 1 d U
H48A H 0.1182 0.1688 0.0927 0.049 Uiso 1 1 calc R
H48B H 0.0926 0.1619 0.1663 0.049 Uiso 1 1 calc R
H48C H 0.1196 0.1294 0.1258 0.049 Uiso 1 1 calc R
C49 C 0.3074(8) 0.1111(4) 0.0982(8) 0.069(3) Uani 1 1 d U
H49A H 0.3140 0.1367 0.1076 0.103 Uiso 1 1 calc R
H49B H 0.2776 0.1065 0.0397 0.103 Uiso 1 1 calc R
H49C H 0.3633 0.0999 0.1197 0.103 Uiso 1 1 calc R
C50 C 0.2416(6) 0.0599(2) 0.1339(5) 0.034(2) Uani 1 1 d U
C51 C 0.2601(6) 0.0365(3) 0.0844(5) 0.039(2) Uani 1 1 d U
H51A H 0.2850 0.0452 0.0505 0.047 Uiso 1 1 calc R
C52 C 0.2420(6) -0.0004(3) 0.0839(6) 0.043(2) Uani 1 1 d U
H52A H 0.2540 -0.0162 0.0495 0.052 Uiso 1 1 calc R
C53 C 0.2066(6) -0.0128(3) 0.1348(6) 0.041(2) Uani 1 1 d U
H53A H 0.1932 -0.0372 0.1340 0.050 Uiso 1 1 calc R
C54 C 0.1897(5) 0.0110(2) 0.1894(5) 0.030(2) Uani 1 1 d U
C55 C 0.2059(5) 0.0480(2) 0.1880(5) 0.0259(19) Uani 1 1 d U
C56 C 0.1607(6) -0.0058(3) 0.2478(6) 0.037(2) Uani 1 1 d U
H56A H 0.1550 -0.0308 0.2446 0.044 Uiso 1 1 calc R
C57 C 0.1174(6) -0.0149(2) 0.3539(6) 0.037(2) Uani 1 1 d U
H57A H 0.1469 -0.0075 0.4116 0.044 Uiso 1 1 calc R
H57B H 0.1359 -0.0392 0.3494 0.044 Uiso 1 1 calc R
C58 C 0.0224(6) -0.0149(3) 0.3287(5) 0.039(2) Uani 1 1 d U
H58A H 0.0091 -0.0277 0.3694 0.047 Uiso 1 1 calc R
H58B H 0.0012 0.0097 0.3246 0.047 Uiso 1 1 calc R
C60 C -0.1089(8) -0.0325(4) 0.2126(8) 0.073(3) Uani 1 1 d U
H60A H -0.1295 -0.0191 0.2475 0.088 Uiso 1 1 calc R
H60B H -0.1292 -0.0572 0.2091 0.088 Uiso 1 1 calc R
C61 C -0.1454(8) -0.0167(3) 0.1298(7) 0.060(3) Uani 1 1 d U
H61A H -0.1270 -0.0312 0.0948 0.073 Uiso 1 1 calc R
H61B H -0.2079 -0.0185 0.1074 0.073 Uiso 1 1 calc R
C63 C -0.0478(6) 0.0247(3) 0.1102(6) 0.043(2) Uani 1 1 d U
H63A H -0.0614 0.0216 0.0518 0.052 Uiso 1 1 calc R
H63B H -0.0042 0.0071 0.1420 0.052 Uiso 1 1 calc R
C64 C -0.0143(5) 0.0631(3) 0.1383(5) 0.033(2) Uani 1 1 d U
H64A H 0.0353 0.0675 0.1266 0.040 Uiso 1 1 calc R
H64B H -0.0589 0.0803 0.1060 0.040 Uiso 1 1 calc R
C65 C -0.0503(5) 0.0815(2) 0.2433(5) 0.032(2) Uani 1 1 d U
H65A H -0.1032 0.0854 0.1982 0.038 Uiso 1 1 calc R
C66 C -0.0470(5) 0.0896(2) 0.3241(5) 0.0284(19) Uani 1 1 d U
C67 C -0.1200(5) 0.1076(2) 0.3248(5) 0.032(2) Uani 1 1 d U
H67A H -0.1678 0.1118 0.2748 0.038 Uiso 1 1 calc R
C68 C -0.1219(5) 0.1189(2) 0.3967(6) 0.034(2) Uani 1 1 d U
H68A H -0.1705 0.1307 0.3954 0.041 Uiso 1 1 calc R
C69 C -0.0499(5) 0.1127(2) 0.4739(5) 0.033(2) Uani 1 1 d U
H69A H -0.0508 0.1205 0.5232 0.039 Uiso 1 1 calc R
C70 C 0.0216(5) 0.0951(2) 0.4746(5) 0.0265(19) Uani 1 1 d U
C71 C 0.0253(5) 0.0821(2) 0.4008(5) 0.0261(19) Uani 1 1 d U
C72 C 0.0968(5) 0.0996(2) 0.6225(5) 0.031(2) Uani 1 1 d U
H72A H 0.0409 0.0957 0.6218 0.047 Uiso 1 1 calc R
H72B H 0.1109 0.1249 0.6306 0.047 Uiso 1 1 calc R
H72C H 0.1394 0.0860 0.6670 0.047 Uiso 1 1 calc R
C73 C 0.0752(5) 0.1737(2) 0.3421(6) 0.036(2) Uani 1 1 d U
H73A H 0.0718 0.1856 0.3886 0.054 Uiso 1 1 calc R
H73B H 0.0186 0.1659 0.3040 0.054 Uiso 1 1 calc R
H73C H 0.0978 0.1901 0.3145 0.054 Uiso 1 1 calc R
C74 C 0.1335(4) 0.1416(2) 0.3721(5) 0.0245(18) Uani 1 1 d U
C75 C 0.2989(5) 0.2374(2) 0.4265(6) 0.033(2) Uani 1 1 d U
H75A H 0.2377 0.2387 0.3933 0.050 Uiso 1 1 calc R
H75B H 0.3278 0.2538 0.4049 0.050 Uiso 1 1 calc R
H75C H 0.3118 0.2438 0.4828 0.050 Uiso 1 1 calc R
C76 C 0.3297(5) 0.1993(2) 0.4239(5) 0.0242(18) Uani 1 1 d U
C77 C 0.2066(5) 0.1926(2) 0.5951(6) 0.036(2) Uani 1 1 d U
H77A H 0.2159 0.2148 0.5722 0.054 Uiso 1 1 calc R
H77B H 0.2148 0.1966 0.6513 0.054 Uiso 1 1 calc R
H77C H 0.1488 0.1843 0.5625 0.054 Uiso 1 1 calc R
C78 C 0.2690(4) 0.1651(2) 0.5939(4) 0.0216(17) Uani 1 1 d U
C79 C 0.3271(9) -0.0396(4) 0.5569(9) 0.074(3) Uani 1 1 d U
H79A H 0.2674 -0.0454 0.5403 0.111 Uiso 1 1 calc R
H79B H 0.3592 -0.0445 0.6150 0.111 Uiso 1 1 calc R
H79C H 0.3496 -0.0539 0.5256 0.111 Uiso 1 1 calc R
C80 C 0.3357(8) 0.0019(3) 0.5399(7) 0.055(3) Uani 1 1 d U
C81 C 0.6732(6) 0.0597(3) 0.6656(7) 0.051(3) Uani 1 1 d U
H81A H 0.6975 0.0742 0.7150 0.076 Uiso 1 1 calc R
H81B H 0.7103 0.0606 0.6375 0.076 Uiso 1 1 calc R
H81C H 0.6678 0.0352 0.6803 0.076 Uiso 1 1 calc R
C82 C 0.5856(6) 0.0741(2) 0.6093(6) 0.036(2) Uani 1 1 d U
C83 C 0.4432(8) 0.0243(4) 0.2716(8) 0.073(3) Uani 1 1 d U
H83A H 0.4452 0.0407 0.2306 0.110 Uiso 1 1 calc R
H83B H 0.4065 0.0043 0.2444 0.110 Uiso 1 1 calc R
H83C H 0.5005 0.0157 0.3056 0.110 Uiso 1 1 calc R
C84 C 0.4071(5) 0.0442(2) 0.3267(6) 0.036(2) Uani 1 1 d U
O34 O 0.4558(19) 0.2919(9) 0.0584(19) 0.141(5) Uani 0.50 1 d PU
H34B H 0.4423 0.3016 0.0926 0.169 Uiso 0.50 1 calc PR
C85 C 0.4510(18) 0.2537(8) 0.0647(18) 0.078(5) Uani 0.50 1 d PU
H85A H 0.4952 0.2425 0.0529 0.117 Uiso 0.50 1 calc PR
H85B H 0.3953 0.2454 0.0256 0.117 Uiso 0.50 1 calc PR
H85C H 0.4592 0.2474 0.1200 0.117 Uiso 0.50 1 calc PR
O35 O -0.1851(4) 0.1706(11) 0.0977(8) 0.175(5) Uani 0.50 1 d PDU
H35B H -0.1781 0.1831 0.1382 0.210 Uiso 0.50 1 calc PR
C86 C -0.1072(5) 0.1712(13) 0.0843(10) 0.134(6) Uani 0.50 1 d PDU
H86A H -0.0600 0.1614 0.1322 0.201 Uiso 0.50 1 calc PR
H86B H -0.0941 0.1956 0.0756 0.201 Uiso 0.50 1 calc PR
H86C H -0.1158 0.1569 0.0364 0.201 Uiso 0.50 1 calc PR
O36 O 1.0162(14) 0.0889(7) 0.9545(14) 0.212(5) Uani 1 1 d U
H36D H 1.0055 0.0693 0.9692 0.255 Uiso 1 1 calc R
C87 C 0.1255(12) 0.1743(2) 0.7942(16) 0.166(5) Uani 1 1 d DU
H87A H 0.1515 0.1818 0.8513 0.250 Uiso 1 1 calc R
H87B H 0.0743 0.1883 0.7642 0.250 Uiso 1 1 calc R
H87C H 0.1656 0.1779 0.7701 0.250 Uiso 1 1 calc R
C88 C 0.9578(8) 0.0953(2) 0.8687(9) 0.120(5) Uani 1 1 d DU
H88B H 0.8986 0.0969 0.8622 0.144 Uiso 1 1 calc R
H88C H 0.9617 0.0760 0.8336 0.144 Uiso 1 1 calc R
C89 C 0.9878(9) 0.1317(3) 0.8467(10) 0.119(7) Uiso 1 1 d D
H89A H 0.9785 0.1313 0.7895 0.179 Uiso 1 1 calc R
H89B H 1.0482 0.1351 0.8815 0.179 Uiso 1 1 calc R
H89C H 0.9554 0.1511 0.8554 0.179 Uiso 1 1 calc R
O37 O 0.1028(13) 0.1363(2) 0.7895(15) 0.242(5) Uani 1 1 d DU
H37A H 0.1372 0.1244 0.7787 0.290 Uiso 1 1 calc R
O38 O 0.8046(10) 0.1028(5) 0.9434(10) 0.145(4) Uani 1 1 d U
O39 O -0.2518(12) 0.0675(6) 0.0609(12) 0.177(5) Uani 1 1 d U
O40 O 0.3682(15) 0.2013(7) 0.0388(14) 0.101(5) Uani 0.50 1 d PU
O41 O 0.5945(18) 0.0095(8) 0.9990(17) 0.122(5) Uani 0.50 1 d PU
O42 O -0.0344(3) 0.19009(16) -0.0541(3) 0.0311(13) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O30 Gd1 O21 73.82(19) . .
O30 Gd1 O19 85.43(18) . .
O21 Gd1 O19 80.90(17) . .
O30 Gd1 O8 74.04(19) . .
O21 Gd1 O8 138.05(18) . .
O19 Gd1 O8 70.34(16) . .
O30 Gd1 O27 147.8(2) . .
O21 Gd1 O27 77.19(17) . .
O19 Gd1 O27 103.61(16) . .
O8 Gd1 O27 138.14(17) . .
O30 Gd1 O5 88.32(19) . .
O21 Gd1 O5 72.12(17) . .
O19 Gd1 O5 152.98(17) . .
O8 Gd1 O5 132.62(15) . .
O27 Gd1 O5 69.52(17) . .
O30 Gd1 O25 138.4(2) . .
O21 Gd1 O25 128.57(15) . .
O19 Gd1 O25 67.93(16) . .
O8 Gd1 O25 67.32(16) . .
O27 Gd1 O25 72.09(18) . .
O5 Gd1 O25 129.38(17) . .
O30 Gd1 O6 116.46(18) . .
O21 Gd1 O6 132.06(19) . .
O19 Gd1 O6 143.00(17) . .
O8 Gd1 O6 86.70(18) . .
O27 Gd1 O6 74.26(16) . .
O5 Gd1 O6 62.15(17) . .
O25 Gd1 O6 76.66(17) . .
O30 Gd1 Ni2 96.69(16) . .
O21 Gd1 Ni2 121.74(12) . .
O19 Gd1 Ni2 40.84(12) . .
O8 Gd1 Ni2 38.55(10) . .
O27 Gd1 Ni2 110.41(13) . .
O5 Gd1 Ni2 166.08(12) . .
O25 Gd1 Ni2 42.52(13) . .
O6 Gd1 Ni2 104.12(13) . .
O30 Gd1 Ni4 80.86(16) . .
O21 Gd1 Ni4 36.73(13) . .
O19 Gd1 Ni4 117.52(12) . .
O8 Gd1 Ni4 153.13(11) . .
O27 Gd1 Ni4 67.50(13) . .
O5 Gd1 Ni4 35.46(12) . .
O25 Gd1 Ni4 139.35(12) . .
O6 Gd1 Ni4 96.19(14) . .
Ni2 Gd1 Ni4 158.24(2) . .
O33 Gd2 O19 75.03(18) . .
O33 Gd2 O24 148.57(18) . .
O19 Gd2 O24 78.07(16) . .
O33 Gd2 O20 87.2(2) . .
O19 Gd2 O20 81.33(16) . .
O24 Gd2 O20 104.56(19) . .
O33 Gd2 O14 75.70(19) . .
O19 Gd2 O14 139.21(16) . .
O24 Gd2 O14 135.66(17) . .
O20 Gd2 O14 69.47(17) . .
O33 Gd2 O11 86.0(2) . .
O19 Gd2 O11 71.56(16) . .
O24 Gd2 O11 70.17(19) . .
O20 Gd2 O11 152.88(14) . .
O14 Gd2 O11 133.39(18) . .
O33 Gd2 O23 139.5(2) . .
O19 Gd2 O23 127.24(18) . .
O24 Gd2 O23 71.03(18) . .
O20 Gd2 O23 67.04(17) . .
O14 Gd2 O23 66.33(18) . .
O11 Gd2 O23 130.65(18) . .
O33 Gd2 O12 112.8(2) . .
O19 Gd2 O12 133.16(17) . .
O24 Gd2 O12 75.20(18) . .
O20 Gd2 O12 142.51(17) . .
O14 Gd2 O12 84.61(17) . .
O11 Gd2 O12 63.47(16) . .
O23 Gd2 O12 78.06(18) . .
O33 Gd2 Ni3 98.54(16) . .
O19 Gd2 Ni3 121.47(13) . .
O24 Gd2 Ni3 109.30(13) . .
O20 Gd2 Ni3 40.17(10) . .
O14 Gd2 Ni3 38.19(14) . .
O11 Gd2 Ni3 166.88(10) . .
O23 Gd2 Ni3 41.82(13) . .
O12 Gd2 Ni3 103.50(13) . .
O33 Gd2 Ni2 81.14(14) . .
O19 Gd2 Ni2 36.77(12) . .
O24 Gd2 Ni2 67.55(12) . .
O20 Gd2 Ni2 117.97(10) . .
O14 Gd2 Ni2 155.40(14) . .
O11 Gd2 Ni2 34.96(10) . .
O23 Gd2 Ni2 138.11(13) . .
O12 Gd2 Ni2 96.95(12) . .
Ni3 Gd2 Ni2 157.78(2) . .
O28 Gd3 O20 75.9(2) . .
O28 Gd3 O21 91.0(2) . .
O20 Gd3 O21 82.59(17) . .
O28 Gd3 O22 148.60(19) . .
O20 Gd3 O22 77.75(18) . .
O21 Gd3 O22 102.32(16) . .
O28 Gd3 O2 75.56(19) . .
O20 Gd3 O2 139.36(17) . .
O21 Gd3 O2 69.59(17) . .
O22 Gd3 O2 135.70(18) . .
O28 Gd3 O17 86.32(19) . .
O20 Gd3 O17 71.99(18) . .
O21 Gd3 O17 154.33(19) . .
O22 Gd3 O17 69.37(17) . .
O2 Gd3 O17 133.63(18) . .
O28 Gd3 O26 140.50(18) . .
O20 Gd3 O26 129.01(18) . .
O21 Gd3 O26 67.02(17) . .
O22 Gd3 O26 70.57(16) . .
O2 Gd3 O26 66.25(17) . .
O17 Gd3 O26 127.55(17) . .
O28 Gd3 O18 111.3(2) . .
O20 Gd3 O18 132.44(16) . .
O21 Gd3 O18 141.15(17) . .
O22 Gd3 O18 75.27(19) . .
O2 Gd3 O18 85.15(17) . .
O17 Gd3 O18 62.12(18) . .
O26 Gd3 O18 76.04(17) . .
O28 Gd3 Ni4 100.25(14) . .
O20 Gd3 Ni4 122.83(11) . .
O21 Gd3 Ni4 40.25(13) . .
O22 Gd3 Ni4 108.32(12) . .
O2 Gd3 Ni4 38.05(12) . .
O17 Gd3 Ni4 164.77(14) . .
O26 Gd3 Ni4 41.93(11) . .
O18 Gd3 Ni4 102.65(12) . .
O28 Gd3 Ni3 81.45(14) . .
O20 Gd3 Ni3 36.39(11) . .
O21 Gd3 Ni3 118.64(13) . .
O22 Gd3 Ni3 67.20(12) . .
O2 Gd3 Ni3 155.85(12) . .
O17 Gd3 Ni3 35.73(14) . .
O26 Gd3 Ni3 137.59(11) . .
O18 Gd3 Ni3 96.56(12) . .
Ni4 Gd3 Ni3 158.47(3) . .
O29 Ni1 O29 179.997(1) 3_656 .
O29 Ni1 O32 83.2(3) 3_656 3_656
O29 Ni1 O32 96.8(3) . 3_656
O29 Ni1 O32 96.8(3) 3_656 .
O29 Ni1 O32 83.2(3) . .
O32 Ni1 O32 179.999(1) 3_656 .
O29 Ni1 O31 101.4(4) 3_656 .
O29 Ni1 O31 78.6(4) . .
O32 Ni1 O31 98.1(3) 3_656 .
O32 Ni1 O31 81.9(3) . .
O29 Ni1 O31 78.6(4) 3_656 3_656
O29 Ni1 O31 101.4(4) . 3_656
O32 Ni1 O31 81.9(3) 3_656 3_656
O32 Ni1 O31 98.1(3) . 3_656
O31 Ni1 O31 179.999(1) . 3_656
O8 Ni2 O11 167.9(2) . .
O8 Ni2 N4 96.4(2) . .
O11 Ni2 N4 91.3(2) . .
O8 Ni2 N3 90.6(2) . .
O11 Ni2 N3 97.8(2) . .
N4 Ni2 N3 96.3(3) . .
O8 Ni2 O19 84.57(19) . .
O11 Ni2 O19 85.70(19) . .
N4 Ni2 O19 166.5(3) . .
N3 Ni2 O19 97.2(2) . .
O8 Ni2 O25 80.08(19) . .
O11 Ni2 O25 90.9(2) . .
N4 Ni2 O25 88.2(3) . .
N3 Ni2 O25 170.1(2) . .
O19 Ni2 O25 78.7(2) . .
O8 Ni2 Gd1 48.25(15) . .
O11 Ni2 Gd1 119.62(17) . .
N4 Ni2 Gd1 123.9(2) . .
N3 Ni2 Gd1 121.01(19) . .
O19 Ni2 Gd1 48.27(13) . .
O25 Ni2 Gd1 49.74(13) . .
O8 Ni2 Gd2 125.73(15) . .
O11 Ni2 Gd2 43.65(16) . .
N4 Ni2 Gd2 132.25(16) . .
N3 Ni2 Gd2 103.67(18) . .
O19 Ni2 Gd2 42.28(11) . .
O25 Ni2 Gd2 79.42(12) . .
Gd1 Ni2 Gd2 80.92(2) . .
O14 Ni3 N5 91.3(3) . .
O14 Ni3 N6 96.4(3) . .
N5 Ni3 N6 95.8(3) . .
O14 Ni3 O17 167.5(2) . .
N5 Ni3 O17 97.9(3) . .
N6 Ni3 O17 91.1(3) . .
O14 Ni3 O20 84.1(2) . .
N5 Ni3 O20 98.8(2) . .
N6 Ni3 O20 165.3(2) . .
O17 Ni3 O20 86.1(2) . .
O14 Ni3 O23 79.7(2) . .
N5 Ni3 O23 170.8(3) . .
N6 Ni3 O23 87.1(2) . .
O17 Ni3 O23 90.7(2) . .
O20 Ni3 O23 78.51(18) . .
O14 Ni3 Gd2 48.16(14) . .
N5 Ni3 Gd2 122.3(2) . .
N6 Ni3 Gd2 123.2(2) . .
O17 Ni3 Gd2 119.39(14) . .
O20 Ni3 Gd2 47.81(15) . .
O23 Ni3 Gd2 49.66(14) . .
O14 Ni3 Gd3 125.33(13) . .
N5 Ni3 Gd3 104.56(18) . .
N6 Ni3 Gd3 132.1(2) . .
O17 Ni3 Gd3 44.01(13) . .
O20 Ni3 Gd3 42.28(16) . .
O23 Ni3 Gd3 79.52(14) . .
Gd2 Ni3 Gd3 80.59(2) . .
O2 Ni4 O5 167.52(19) . .
O2 Ni4 N1 92.1(2) . .
O5 Ni4 N1 96.9(2) . .
O2 Ni4 N2 96.3(3) . .
O5 Ni4 N2 91.5(2) . .
N1 Ni4 N2 95.5(3) . .
O2 Ni4 O21 84.2(2) . .
O5 Ni4 O21 86.0(2) . .
N1 Ni4 O21 98.2(2) . .
N2 Ni4 O21 166.3(2) . .
O2 Ni4 O26 79.98(19) . .
O5 Ni4 O26 90.53(19) . .
N1 Ni4 O26 171.6(2) . .
N2 Ni4 O26 88.2(2) . .
O21 Ni4 O26 78.4(2) . .
O2 Ni4 Gd3 48.22(14) . .
O5 Ni4 Gd3 119.31(14) . .
N1 Ni4 Gd3 122.18(19) . .
N2 Ni4 Gd3 124.13(17) . .
O21 Ni4 Gd3 47.56(13) . .
O26 Ni4 Gd3 50.02(14) . .
O2 Ni4 Gd1 125.28(16) . .
O5 Ni4 Gd1 44.12(15) . .
N1 Ni4 Gd1 102.6(2) . .
N2 Ni4 Gd1 133.3(2) . .
O21 Ni4 Gd1 41.94(13) . .
O26 Ni4 Gd1 80.09(15) . .
Gd3 Ni4 Gd1 80.66(2) . .
C8 N1 C9 116.9(7) . .
C8 N1 Ni4 122.9(6) . .
C9 N1 Ni4 119.7(6) . .
C17 N2 C16 116.0(8) . .
C17 N2 Ni4 122.6(6) . .
C16 N2 Ni4 120.8(6) . .
C32 N3 C33 116.8(8) . .
C32 N3 Ni2 123.7(6) . .
C33 N3 Ni2 119.2(5) . .
C41 N4 C40 114.7(7) . .
C41 N4 Ni2 123.6(5) . .
C40 N4 Ni2 121.2(5) . .
C56 N5 C57 115.7(8) . .
C56 N5 Ni3 123.6(7) . .
C57 N5 Ni3 120.5(6) . .
C65 N6 C64 114.7(6) . .
C65 N6 Ni3 123.3(6) . .
C64 N6 Ni3 121.8(6) . .
C2 O1 C1 117.5(7) . .
C7 O2 Ni4 125.1(4) . .
C7 O2 Gd3 129.8(4) . .
Ni4 O2 Gd3 93.7(2) . .
C12 O3 C10 113.6(9) . .
C13 O4 C15 114.3(9) . .
C23 O5 Ni4 123.0(5) . .
C23 O5 Gd1 120.7(5) . .
Ni4 O5 Gd1 100.42(19) . .
C22 O6 C24 116.2(6) . .
C22 O6 Gd1 119.8(5) . .
C24 O6 Gd1 122.4(5) . .
C26 O7 C25 117.4(7) . .
C31 O8 Ni2 127.7(5) . .
C31 O8 Gd1 127.5(5) . .
Ni2 O8 Gd1 93.20(17) . .
C36 O9 C34 117.0(10) . .
C39 O10 C37 114.1(9) . .
C47 O11 Ni2 123.6(4) . .
C47 O11 Gd2 118.3(4) . .
Ni2 O11 Gd2 101.4(2) . .
C46 O12 C48 117.8(6) . .
C46 O12 Gd2 118.5(4) . .
C48 O12 Gd2 122.2(5) . .
C50 O13 C49 118.6(9) . .
C55 O14 Ni3 126.9(5) . .
C55 O14 Gd2 128.0(5) . .
Ni3 O14 Gd2 93.6(2) . .
C58 O15 C60 115.4(10) . .
C61 O16 C63 114.6(9) . .
C71 O17 Ni3 121.3(5) . .
C71 O17 Gd3 118.7(4) . .
Ni3 O17 Gd3 100.3(2) . .
C70 O18 C72 117.0(6) . .
C70 O18 Gd3 116.9(5) . .
C72 O18 Gd3 121.5(4) . .
Ni2 O19 Gd2 100.95(18) . .
Ni2 O19 Gd1 90.89(17) . .
Gd2 O19 Gd1 130.7(2) . .
Ni3 O20 Gd3 101.3(2) . .
Ni3 O20 Gd2 92.02(17) . .
Gd3 O20 Gd2 130.4(2) . .
Ni4 O21 Gd1 101.34(19) . .
Ni4 O21 Gd3 92.2(2) . .
Gd1 O21 Gd3 131.9(2) . .
C74 O22 Gd3 134.8(5) . .
C74 O23 Ni3 121.4(5) . .
C74 O23 Gd2 117.6(4) . .
Ni3 O23 Gd2 88.53(19) . .
C76 O24 Gd2 134.8(5) . .
C76 O25 Ni2 120.9(5) . .
C76 O25 Gd1 119.2(5) . .
Ni2 O25 Gd1 87.74(17) . .
C78 O26 Ni4 120.4(4) . .
C78 O26 Gd3 118.2(5) . .
Ni4 O26 Gd3 88.05(18) . .
C78 O27 Gd1 135.7(4) . .
C80 O28 Gd3 134.9(7) . .
C80 O29 Ni1 125.8(9) . .
C82 O30 Gd1 140.5(5) . .
C82 O31 Ni1 133.6(7) . .
C84 O32 Ni1 130.4(6) . .
C84 O33 Gd2 137.1(7) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 125.7(8) . .
O1 C2 C7 114.3(7) . .
C3 C2 C7 119.9(7) . .
C4 C3 C2 121.6(10) . .
C4 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
C3 C4 C5 118.0(10) . .
C3 C4 H4A 121.0 . .
C5 C4 H4A 121.0 . .
C6 C5 C4 122.4(9) . .
C6 C5 H5A 118.8 . .
C4 C5 H5A 118.8 . .
C5 C6 C7 120.4(8) . .
C5 C6 C8 116.4(7) . .
C7 C6 C8 123.2(8) . .
O2 C7 C6 126.1(7) . .
O2 C7 C2 116.4(6) . .
C6 C7 C2 117.5(8) . .
N1 C8 C6 128.8(7) . .
N1 C8 H8A 115.6 . .
C6 C8 H8A 115.6 . .
N1 C9 C10 110.8(8) . .
N1 C9 H9A 109.5 . .
C10 C9 H9A 109.5 . .
N1 C9 H9B 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
O3 C10 C9 108.8(8) . .
O3 C10 H10A 109.9 . .
C9 C10 H10A 109.9 . .
O3 C10 H10B 109.9 . .
C9 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
O3 C12 C13 105.7(10) . .
O3 C12 H12A 110.6 . .
C13 C12 H12A 110.6 . .
O3 C12 H12B 110.6 . .
C13 C12 H12B 110.6 . .
H12A C12 H12B 108.7 . .
O4 C13 C12 111.5(10) . .
O4 C13 H13A 109.3 . .
C12 C13 H13A 109.3 . .
O4 C13 H13B 109.3 . .
C12 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
O4 C15 C16 110.7(8) . .
O4 C15 H15A 109.5 . .
C16 C15 H15A 109.5 . .
O4 C15 H15B 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 108.1 . .
N2 C16 C15 112.7(8) . .
N2 C16 H16A 109.0 . .
C15 C16 H16A 109.0 . .
N2 C16 H16B 109.0 . .
C15 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
N2 C17 C18 127.2(9) . .
N2 C17 H17A 116.4 . .
C18 C17 H17A 116.4 . .
C23 C18 C19 120.0(9) . .
C23 C18 C17 125.2(8) . .
C19 C18 C17 114.6(9) . .
C20 C19 C18 120.7(10) . .
C20 C19 H19A 119.7 . .
C18 C19 H19A 119.7 . .
C21 C20 C19 118.5(10) . .
C21 C20 H20A 120.8 . .
C19 C20 H20A 120.8 . .
C22 C21 C20 121.8(10) . .
C22 C21 H21A 119.1 . .
C20 C21 H21A 119.1 . .
C21 C22 O6 126.3(8) . .
C21 C22 C23 122.4(9) . .
O6 C22 C23 111.3(7) . .
O5 C23 C18 125.0(8) . .
O5 C23 C22 118.6(8) . .
C18 C23 C22 116.4(8) . .
O6 C24 H24A 109.5 . .
O6 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O6 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O7 C25 H25A 109.5 . .
O7 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O7 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O7 C26 C27 125.3(7) . .
O7 C26 C31 114.0(6) . .
C27 C26 C31 120.7(8) . .
C28 C27 C26 119.5(8) . .
C28 C27 H27A 120.2 . .
C26 C27 H27A 120.2 . .
C29 C28 C27 119.5(8) . .
C29 C28 H28A 120.2 . .
C27 C28 H28A 120.2 . .
C28 C29 C30 121.9(10) . .
C28 C29 H29A 119.1 . .
C30 C29 H29A 119.1 . .
C29 C30 C31 119.9(7) . .
C29 C30 C32 116.7(8) . .
C31 C30 C32 123.4(7) . .
O8 C31 C30 124.3(6) . .
O8 C31 C26 117.3(8) . .
C30 C31 C26 118.3(7) . .
N3 C32 C30 129.1(9) . .
N3 C32 H32A 115.4 . .
C30 C32 H32A 115.4 . .
N3 C33 C34 109.9(7) . .
N3 C33 H33A 109.7 . .
C34 C33 H33A 109.7 . .
N3 C33 H33B 109.7 . .
C34 C33 H33B 109.7 . .
H33A C33 H33B 108.2 . .
O9 C34 C33 108.6(7) . .
O9 C34 H34A 110.0 . .
C33 C34 H34A 110.0 . .
O9 C34 H34D 110.0 . .
C33 C34 H34D 110.0 . .
H34A C34 H34D 108.3 . .
O9 C36 C37 114.2(14) . .
O9 C36 H36A 108.7 . .
C37 C36 H36A 108.7 . .
O9 C36 H36B 108.7 . .
C37 C36 H36B 108.7 . .
H36A C36 H36B 107.6 . .
C36 C37 O10 114.5(13) . .
C36 C37 H37D 108.6 . .
O10 C37 H37D 108.6 . .
C36 C37 H37B 108.6 . .
O10 C37 H37B 108.6 . .
H37D C37 H37B 107.6 . .
O10 C39 C40 107.9(8) . .
O10 C39 H39A 110.1 . .
C40 C39 H39A 110.1 . .
O10 C39 H39B 110.1 . .
C40 C39 H39B 110.1 . .
H39A C39 H39B 108.4 . .
N4 C40 C39 112.5(7) . .
N4 C40 H40A 109.1 . .
C39 C40 H40A 109.1 . .
N4 C40 H40B 109.1 . .
C39 C40 H40B 109.1 . .
H40A C40 H40B 107.8 . .
N4 C41 C42 126.4(7) . .
N4 C41 H41A 116.8 . .
C42 C41 H41A 116.8 . .
C47 C42 C43 118.8(6) . .
C47 C42 C41 125.9(7) . .
C43 C42 C41 115.2(7) . .
C44 C43 C42 122.3(8) . .
C44 C43 H43A 118.9 . .
C42 C43 H43A 118.9 . .
C43 C44 C45 119.3(7) . .
C43 C44 H44A 120.3 . .
C45 C44 H44A 120.3 . .
C46 C45 C44 119.3(7) . .
C46 C45 H45A 120.3 . .
C44 C45 H45A 120.3 . .
C45 C46 O12 124.0(7) . .
C45 C46 C47 122.6(7) . .
O12 C46 C47 113.4(6) . .
O11 C47 C42 123.3(6) . .
O11 C47 C46 119.1(7) . .
C42 C47 C46 117.6(7) . .
O12 C48 H48A 109.5 . .
O12 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O12 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O13 C49 H49A 109.5 . .
O13 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
O13 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 C50 O13 125.1(9) . .
C51 C50 C55 121.8(9) . .
O13 C50 C55 113.0(8) . .
C50 C51 C52 120.8(10) . .
C50 C51 H51A 119.6 . .
C52 C51 H51A 119.6 . .
C53 C52 C51 119.0(10) . .
C53 C52 H52A 120.5 . .
C51 C52 H52A 120.5 . .
C52 C53 C54 121.0(9) . .
C52 C53 H53A 119.5 . .
C54 C53 H53A 119.5 . .
C55 C54 C53 119.6(9) . .
C55 C54 C56 123.9(8) . .
C53 C54 C56 116.4(8) . .
O14 C55 C54 124.7(8) . .
O14 C55 C50 117.6(7) . .
C54 C55 C50 117.7(8) . .
N5 C56 C54 128.3(9) . .
N5 C56 H56A 115.9 . .
C54 C56 H56A 115.9 . .
N5 C57 C58 112.3(7) . .
N5 C57 H57A 109.1 . .
C58 C57 H57A 109.1 . .
N5 C57 H57B 109.1 . .
C58 C57 H57B 109.1 . .
H57A C57 H57B 107.9 . .
O15 C58 C57 107.1(8) . .
O15 C58 H58A 110.3 . .
C57 C58 H58A 110.3 . .
O15 C58 H58B 110.3 . .
C57 C58 H58B 110.3 . .
H58A C58 H58B 108.6 . .
O15 C60 C61 112.8(12) . .
O15 C60 H60A 109.0 . .
C61 C60 H60A 109.0 . .
O15 C60 H60B 109.0 . .
C61 C60 H60B 109.0 . .
H60A C60 H60B 107.8 . .
O16 C61 C60 116.4(10) . .
O16 C61 H61A 108.2 . .
C60 C61 H61A 108.2 . .
O16 C61 H61B 108.2 . .
C60 C61 H61B 108.2 . .
H61A C61 H61B 107.3 . .
O16 C63 C64 107.5(9) . .
O16 C63 H63A 110.2 . .
C64 C63 H63A 110.2 . .
O16 C63 H63B 110.2 . .
C64 C63 H63B 110.2 . .
H63A C63 H63B 108.5 . .
N6 C64 C63 113.6(8) . .
N6 C64 H64A 108.9 . .
C63 C64 H64A 108.9 . .
N6 C64 H64B 108.9 . .
C63 C64 H64B 108.9 . .
H64A C64 H64B 107.7 . .
N6 C65 C66 128.0(7) . .
N6 C65 H65A 116.0 . .
C66 C65 H65A 116.0 . .
C67 C66 C71 119.4(8) . .
C67 C66 C65 116.4(7) . .
C71 C66 C65 124.2(8) . .
C68 C67 C66 121.7(7) . .
C68 C67 H67A 119.2 . .
C66 C67 H67A 119.2 . .
C67 C68 C69 120.2(8) . .
C67 C68 H68A 119.9 . .
C69 C68 H68A 119.9 . .
C70 C69 C68 119.0(9) . .
C70 C69 H69A 120.5 . .
C68 C69 H69A 120.5 . .
O18 C70 C69 124.3(8) . .
O18 C70 C71 113.2(7) . .
C69 C70 C71 122.5(7) . .
O17 C71 C70 117.5(6) . .
O17 C71 C66 125.3(8) . .
C70 C71 C66 117.1(7) . .
O18 C72 H72A 109.5 . .
O18 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
O18 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C74 C73 H73A 109.5 . .
C74 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C74 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
O22 C74 O23 124.3(7) . .
O22 C74 C73 120.1(8) . .
O23 C74 C73 115.7(7) . .
C76 C75 H75A 109.5 . .
C76 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C76 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O24 C76 O25 123.5(7) . .
O24 C76 C75 120.8(6) . .
O25 C76 C75 115.7(6) . .
C78 C77 H77A 109.5 . .
C78 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C78 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
O27 C78 O26 122.2(7) . .
O27 C78 C77 120.5(7) . .
O26 C78 C77 117.3(7) . .
C80 C79 H79A 109.5 . .
C80 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C80 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
O28 C80 O29 125.6(11) . .
O28 C80 C79 111.6(11) . .
O29 C80 C79 120.6(11) . .
C82 C81 H81A 109.5 . .
C82 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C82 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
O30 C82 O31 122.9(8) . .
O30 C82 C81 116.6(8) . .
O31 C82 C81 120.2(9) . .
C84 C83 H83A 109.5 . .
C84 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C84 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
O33 C84 O32 125.4(10) . .
O33 C84 C83 113.2(10) . .
O32 C84 C83 121.1(9) . .
C85 O34 H34B 109.5 . .
O34 C85 H85A 109.5 . .
O34 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
O34 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C86 O35 H35B 109.5 . .
O35 C86 H86A 109.5 . .
O35 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
O35 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C88 O36 H36D 109.5 . .
O37 C87 H87A 109.5 . .
O37 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
O37 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
O36 C88 C89 104.7(13) . .
O36 C88 H88B 110.8 . .
C89 C88 H88B 110.8 . .
O36 C88 H88C 110.8 . .
C89 C88 H88C 110.8 . .
H88B C88 H88C 108.9 . .
C88 C89 H89A 109.5 . .
C88 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C88 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C87 O37 H37A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O30 2.345(6) .
Gd1 O21 2.356(5) .
Gd1 O19 2.417(5) .
Gd1 O8 2.420(5) .
Gd1 O27 2.421(5) .
Gd1 O5 2.447(5) .
Gd1 O25 2.473(5) .
Gd1 O6 2.517(5) .
Gd1 Ni2 3.2381(11) .
Gd1 Ni4 3.4565(11) .
Gd2 O33 2.361(7) .
Gd2 O19 2.380(4) .
Gd2 O24 2.418(6) .
Gd2 O20 2.420(5) .
Gd2 O14 2.437(5) .
Gd2 O11 2.446(6) .
Gd2 O23 2.489(5) .
Gd2 O12 2.523(5) .
Gd2 Ni3 3.2643(10) .
Gd2 Ni2 3.4736(9) .
Gd3 O28 2.357(7) .
Gd3 O20 2.389(6) .
Gd3 O21 2.408(5) .
Gd3 O22 2.427(5) .
Gd3 O2 2.437(5) .
Gd3 O17 2.459(4) .
Gd3 O26 2.500(5) .
Gd3 O18 2.541(6) .
Gd3 Ni4 3.2607(9) .
Gd3 Ni3 3.4824(10) .
Ni1 O29 2.278(11) 3_656
Ni1 O29 2.278(11) .
Ni1 O32 2.288(7) 3_656
Ni1 O32 2.288(7) .
Ni1 O31 2.317(7) .
Ni1 O31 2.317(7) 3_656
Ni2 O8 2.021(4) .
Ni2 O11 2.031(4) .
Ni2 N4 2.050(7) .
Ni2 N3 2.051(7) .
Ni2 O19 2.118(5) .
Ni2 O25 2.190(6) .
Ni3 O14 2.022(6) .
Ni3 N5 2.050(7) .
Ni3 N6 2.056(6) .
Ni3 O17 2.067(6) .
Ni3 O20 2.107(4) .
Ni3 O23 2.177(6) .
Ni4 O2 2.014(5) .
Ni4 O5 2.039(5) .
Ni4 N1 2.046(6) .
Ni4 N2 2.067(7) .
Ni4 O21 2.108(5) .
Ni4 O26 2.180(5) .
N1 C8 1.251(11) .
N1 C9 1.492(11) .
N2 C17 1.266(11) .
N2 C16 1.471(12) .
N3 C32 1.273(10) .
N3 C33 1.464(11) .
N4 C41 1.292(9) .
N4 C40 1.463(9) .
N5 C56 1.275(13) .
N5 C57 1.469(13) .
N6 C65 1.275(12) .
N6 C64 1.460(11) .
O1 C2 1.360(9) .
O1 C1 1.452(12) .
O2 C7 1.327(10) .
O3 C12 1.428(15) .
O3 C10 1.433(14) .
O4 C13 1.406(14) .
O4 C15 1.430(12) .
O5 C23 1.306(10) .
O6 C22 1.372(11) .
O6 C24 1.448(10) .
O7 C26 1.350(11) .
O7 C25 1.442(11) .
O8 C31 1.324(9) .
O9 C36 1.38(2) .
O9 C34 1.415(12) .
O10 C39 1.422(13) .
O10 C37 1.459(18) .
O11 C47 1.348(9) .
O12 C46 1.376(10) .
O12 C48 1.443(9) .
O13 C50 1.376(11) .
O13 C49 1.440(16) .
O14 C55 1.324(10) .
O15 C58 1.421(12) .
O15 C60 1.424(15) .
O16 C61 1.422(15) .
O16 C63 1.429(13) .
O17 C71 1.333(10) .
O18 C70 1.373(8) .
O18 C72 1.434(11) .
O22 C74 1.244(9) .
O23 C74 1.283(10) .
O24 C76 1.250(9) .
O25 C76 1.281(8) .
O26 C78 1.310(9) .
O27 C78 1.241(10) .
O28 C80 1.222(14) .
O29 C80 1.255(16) .
O30 C82 1.245(11) .
O31 C82 1.268(12) .
O32 C84 1.254(13) .
O33 C84 1.221(11) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.378(14) .
C2 C7 1.435(11) .
C3 C4 1.368(14) .
C3 H3A 0.9300 .
C4 C5 1.382(15) .
C4 H4A 0.9300 .
C5 C6 1.372(14) .
C5 H5A 0.9300 .
C6 C7 1.379(10) .
C6 C8 1.482(12) .
C8 H8A 0.9300 .
C9 C10 1.507(14) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C12 C13 1.52(2) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C15 C16 1.493(12) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.463(13) .
C17 H17A 0.9300 .
C18 C23 1.402(13) .
C18 C19 1.426(13) .
C19 C20 1.397(15) .
C19 H19A 0.9300 .
C20 C21 1.382(16) .
C20 H20A 0.9300 .
C21 C22 1.342(13) .
C21 H21A 0.9300 .
C22 C23 1.437(12) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.403(11) .
C26 C31 1.417(10) .
C27 C28 1.396(15) .
C27 H27A 0.9300 .
C28 C29 1.379(13) .
C28 H28A 0.9300 .
C29 C30 1.388(11) .
C29 H29A 0.9300 .
C30 C31 1.400(13) .
C30 C32 1.460(11) .
C32 H32A 0.9300 .
C33 C34 1.538(14) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34D 0.9700 .
C36 C37 1.44(2) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37D 0.9700 .
C37 H37B 0.9700 .
C39 C40 1.515(15) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.456(10) .
C41 H41A 0.9300 .
C42 C47 1.406(11) .
C42 C43 1.409(11) .
C43 C44 1.367(11) .
C43 H43A 0.9300 .
C44 C45 1.394(12) .
C44 H44A 0.9300 .
C45 C46 1.375(11) .
C45 H45A 0.9300 .
C46 C47 1.408(9) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C51 1.366(14) .
C50 C55 1.412(14) .
C51 C52 1.399(15) .
C51 H51A 0.9300 .
C52 C53 1.366(16) .
C52 H52A 0.9300 .
C53 C54 1.430(14) .
C53 H53A 0.9300 .
C54 C55 1.399(12) .
C54 C56 1.468(14) .
C56 H56A 0.9300 .
C57 C58 1.491(13) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C60 C61 1.454(17) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C63 C64 1.534(14) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 C66 1.445(13) .
C65 H65A 0.9300 .
C66 C67 1.419(12) .
C66 C71 1.426(10) .
C67 C68 1.358(14) .
C67 H67A 0.9300 .
C68 C69 1.419(11) .
C68 H68A 0.9300 .
C69 C70 1.381(12) .
C69 H69A 0.9300 .
C70 C71 1.422(12) .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 C74 1.495(11) .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C75 C76 1.512(11) .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C77 C78 1.482(12) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C79 C80 1.583(18) .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C81 C82 1.502(12) .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C83 C84 1.549(18) .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
O34 C85 1.43(4) .
O34 H34B 0.8200 .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
O35 C86 1.450(9) .
O35 H35B 0.8200 .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
O36 C88 1.44(2) .
O36 H36D 0.8200 .
C87 O37 1.453(8) .
C87 H87A 0.9600 .
C87 H87B 0.9600 .
C87 H87C 0.9600 .
C88 C89 1.550(9) .
C88 H88B 0.9700 .
C88 H88C 0.9700 .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
O37 H37A 0.8200 .
