# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1453963'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H232 Gd6 N6 Ni8 O60'
_chemical_formula_weight         4132.14

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   16.8021(8)
_cell_length_b                   19.3423(5)
_cell_length_c                   28.0775(9)
_cell_angle_alpha                90.0
_cell_angle_beta                 105.489(5)
_cell_angle_gamma                90.0
_cell_volume                     8793.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7329
_cell_measurement_theta_min      3.8950
_cell_measurement_theta_max      27.7820

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             4164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    3.138
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.57121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            29962
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.637
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             17129
_reflns_number_gt                11094
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Diamond - Crystal and Molecular Structure Visualization'
_computing_publication_material  
'Diamond - Crystal and Molecular Structure Visualization'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+29.6334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17129
_refine_ls_number_parameters     877
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1670
_refine_ls_wR_factor_gt          0.1469
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5925(6) 0.0885(5) 0.4769(3) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.4838(6) 0.2149(5) 0.4826(4) 0.031(2) Uani 1 1 d . . . . .
H2A H 0.5131 0.1794 0.5063 0.037 Uiso 1 1 calc R U . . .
H2B H 0.4285 0.1969 0.4652 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4761(6) 0.2819(5) 0.5095(3) 0.032(2) Uani 1 1 d . . . . .
H3A H 0.4378 0.2745 0.5304 0.039 Uiso 1 1 calc R U . . .
H3B H 0.5308 0.2941 0.5315 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3528(6) 0.3489(5) 0.4641(4) 0.036(2) Uani 1 1 d . . . . .
H4A H 0.3329 0.3754 0.4330 0.043 Uiso 1 1 calc R U . . .
H4B H 0.3273 0.3025 0.4586 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3230(7) 0.3846(5) 0.5038(4) 0.043(3) Uani 1 1 d . . . . .
H5A H 0.3457 0.4321 0.5085 0.051 Uiso 1 1 calc R U . . .
H5B H 0.2621 0.3879 0.4933 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4898(6) 0.4054(5) 0.4919(4) 0.035(2) Uani 1 1 d . . . . .
H6A H 0.4858 0.4160 0.5257 0.042 Uiso 1 1 calc R U . . .
H6B H 0.4636 0.4438 0.4700 0.042 Uiso 1 1 calc R U . . .
C7 C 0.5795(6) 0.4002(5) 0.4923(3) 0.035(2) Uani 1 1 d . . . . .
H7A H 0.6024 0.4473 0.4924 0.042 Uiso 1 1 calc R U . . .
H7B H 0.6103 0.3768 0.5230 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6725(8) 0.1560(6) 0.2735(4) 0.057(4) Uani 1 1 d . . . . .
H8A H 0.6594 0.1489 0.2373 0.069 Uiso 1 1 calc R U . . .
H8B H 0.6843 0.1104 0.2898 0.069 Uiso 1 1 calc R U . . .
C9 C 0.7468(8) 0.2018(7) 0.2899(4) 0.058(4) Uani 1 1 d . . . . .
H9A H 0.7402 0.2431 0.2683 0.070 Uiso 1 1 calc R U . . .
H9B H 0.7968 0.1766 0.2876 0.070 Uiso 1 1 calc R U . . .
C10 C 0.8109(7) 0.2840(6) 0.3584(4) 0.047(3) Uani 1 1 d . . . . .
H10A H 0.8008 0.3183 0.3312 0.056 Uiso 1 1 calc R U . . .
H10B H 0.8691 0.2688 0.3655 0.056 Uiso 1 1 calc R U . . .
C11 C 0.7964(7) 0.3178(6) 0.4043(4) 0.041(3) Uani 1 1 d . . . . .
H11A H 0.8247 0.2906 0.4338 0.049 Uiso 1 1 calc R U . . .
H11B H 0.8207 0.3648 0.4080 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7777(7) 0.1650(6) 0.3779(4) 0.046(3) Uani 1 1 d . . . . .
H12A H 0.8175 0.1813 0.4086 0.055 Uiso 1 1 calc R U . . .
H12B H 0.8054 0.1289 0.3631 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7033(6) 0.1335(6) 0.3909(4) 0.043(3) Uani 1 1 d . . . . .
H13A H 0.6736 0.1025 0.3639 0.051 Uiso 1 1 calc R U . . .
H13B H 0.7218 0.1058 0.4215 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7715(7) 0.0560(6) 0.6556(4) 0.046(3) Uani 1 1 d . . . . .
H14A H 0.8169 0.0235 0.6704 0.055 Uiso 1 1 calc R U . . .
H14B H 0.7250 0.0464 0.6701 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8003(7) 0.1281(6) 0.6669(4) 0.047(3) Uani 1 1 d . . . . .
H15A H 0.8147 0.1356 0.7030 0.056 Uiso 1 1 calc R U . . .
H15B H 0.8505 0.1360 0.6556 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5824(6) 0.1703(5) 0.6252(3) 0.037(2) Uani 1 1 d . . . . .
H16A H 0.5390 0.1562 0.6411 0.044 Uiso 1 1 calc R U . . .
H16B H 0.5661 0.2151 0.6084 0.044 Uiso 1 1 calc R U . . .
C17 C 0.6645(7) 0.1782(6) 0.6643(3) 0.044(3) Uani 1 1 d . . . . .
H17A H 0.6645 0.2223 0.6822 0.053 Uiso 1 1 calc R U . . .
H17B H 0.6709 0.1401 0.6885 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7663(7) 0.2486(5) 0.6357(4) 0.042(3) Uani 1 1 d . . . . .
H18A H 0.8188 0.2455 0.6261 0.050 Uiso 1 1 calc R U . . .
H18B H 0.7769 0.2744 0.6672 0.050 Uiso 1 1 calc R U . . .
C18A C 0.7025(6) 0.2862(5) 0.5961(3) 0.035(2) Uani 1 1 d . . . . .
H18C H 0.6547 0.2982 0.6088 0.042 Uiso 1 1 calc R U . . .
H18D H 0.7265 0.3297 0.5875 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3480(7) 0.2147(6) 0.3618(3) 0.035(2) Uani 1 1 d . . . . .
C20 C 0.2585(7) 0.2040(6) 0.3319(4) 0.051(3) Uani 1 1 d D . . . .
C21A C 0.234(2) 0.2557(15) 0.2923(10) 0.092(8) Uiso 0.5 1 d D . P A 1
H21A H 0.2574 0.3008 0.3046 0.138 Uiso 0.5 1 calc R U P A 1
H21B H 0.2547 0.2418 0.2642 0.138 Uiso 0.5 1 calc R U P A 1
H21C H 0.1736 0.2591 0.2816 0.138 Uiso 0.5 1 calc R U P A 1
C22A C 0.202(2) 0.227(2) 0.3659(12) 0.105(8) Uiso 0.5 1 d D . P A 1
H22A H 0.2117 0.1961 0.3947 0.158 Uiso 0.5 1 calc R U P A 1
H22B H 0.2150 0.2744 0.3770 0.158 Uiso 0.5 1 calc R U P A 1
H22C H 0.1437 0.2238 0.3471 0.158 Uiso 0.5 1 calc R U P A 1
C23A C 0.233(2) 0.1310(12) 0.3251(12) 0.089(7) Uiso 0.5 1 d D . P A 1
H23A H 0.2560 0.1056 0.3559 0.134 Uiso 0.5 1 calc R U P A 1
H23B H 0.1727 0.1280 0.3161 0.134 Uiso 0.5 1 calc R U P A 1
H23C H 0.2537 0.1107 0.2987 0.134 Uiso 0.5 1 calc R U P A 1
C21B C 0.218(2) 0.2724(13) 0.3154(12) 0.092(8) Uiso 0.5 1 d D . P A 2
H21D H 0.2213 0.3018 0.3443 0.138 Uiso 0.5 1 calc R U P A 2
H21E H 0.2467 0.2952 0.2935 0.138 Uiso 0.5 1 calc R U P A 2
H21F H 0.1601 0.2650 0.2976 0.138 Uiso 0.5 1 calc R U P A 2
C22B C 0.213(2) 0.1696(19) 0.3687(12) 0.105(8) Uiso 0.5 1 d D . P A 2
H22D H 0.2152 0.2010 0.3965 0.158 Uiso 0.5 1 calc R U P A 2
H22E H 0.1549 0.1608 0.3511 0.158 Uiso 0.5 1 calc R U P A 2
H22F H 0.2399 0.1259 0.3812 0.158 Uiso 0.5 1 calc R U P A 2
C23B C 0.256(2) 0.1576(16) 0.2898(10) 0.089(7) Uiso 0.5 1 d D . P A 2
H23D H 0.2824 0.1137 0.3020 0.134 Uiso 0.5 1 calc R U P A 2
H23E H 0.1980 0.1491 0.2717 0.134 Uiso 0.5 1 calc R U P A 2
H23F H 0.2845 0.1793 0.2676 0.134 Uiso 0.5 1 calc R U P A 2
C24 C 0.4574(7) 0.4644(6) 0.3713(3) 0.040(3) Uani 1 1 d . . . . .
C25 C 0.3954(7) 0.5183(6) 0.3400(4) 0.048(3) Uani 1 1 d . . . . .
C26 C 0.4363(10) 0.5861(7) 0.3374(6) 0.089(5) Uani 1 1 d . . . . .
H26A H 0.4802 0.5801 0.3208 0.134 Uiso 1 1 calc R U . . .
H26B H 0.3954 0.6191 0.3189 0.134 Uiso 1 1 calc R U . . .
H26C H 0.4600 0.6036 0.3710 0.134 Uiso 1 1 calc R U . . .
C27 C 0.3609(11) 0.4864(7) 0.2882(4) 0.094(6) Uani 1 1 d . . . . .
H27A H 0.3346 0.4420 0.2913 0.141 Uiso 1 1 calc R U . . .
H27B H 0.3201 0.5179 0.2677 0.141 Uiso 1 1 calc R U . . .
H27C H 0.4061 0.4791 0.2728 0.141 Uiso 1 1 calc R U . . .
C28 C 0.3270(9) 0.5259(8) 0.3655(5) 0.076(4) Uani 1 1 d . . . . .
H28A H 0.3010 0.4809 0.3668 0.115 Uiso 1 1 calc R U . . .
H28B H 0.3503 0.5431 0.3992 0.115 Uiso 1 1 calc R U . . .
H28C H 0.2857 0.5587 0.3471 0.115 Uiso 1 1 calc R U . . .
C29 C 0.6216(8) 0.3891(7) 0.2861(4) 0.053(3) Uani 1 1 d . . . . .
C30 C 0.6219(10) 0.4298(7) 0.2375(4) 0.065(4) Uani 1 1 d D . . . .
C31A C 0.5287(16) 0.449(2) 0.2138(13) 0.103(9) Uiso 0.5 1 d D . P B 1
H31A H 0.5093 0.4792 0.2364 0.154 Uiso 0.5 1 calc R U P B 1
H31B H 0.5233 0.4728 0.1824 0.154 Uiso 0.5 1 calc R U P B 1
H31C H 0.4955 0.4066 0.2081 0.154 Uiso 0.5 1 calc R U P B 1
C32A C 0.650(2) 0.3843(15) 0.2029(10) 0.084(7) Uiso 0.5 1 d D . P B 1
H32A H 0.6140 0.3433 0.1959 0.126 Uiso 0.5 1 calc R U P B 1
H32B H 0.6462 0.4092 0.1721 0.126 Uiso 0.5 1 calc R U P B 1
H32C H 0.7067 0.3700 0.2178 0.126 Uiso 0.5 1 calc R U P B 1
C33A C 0.6739(18) 0.4948(13) 0.2503(10) 0.073(6) Uiso 0.5 1 d D . P B 1
H33A H 0.6530 0.5231 0.2733 0.110 Uiso 0.5 1 calc R U P B 1
H33B H 0.7314 0.4820 0.2658 0.110 Uiso 0.5 1 calc R U P B 1
H33C H 0.6709 0.5213 0.2201 0.110 Uiso 0.5 1 calc R U P B 1
C31B C 0.5395(17) 0.411(2) 0.1995(11) 0.103(9) Uiso 0.5 1 d D . P B 2
H31D H 0.4931 0.4235 0.2127 0.154 Uiso 0.5 1 calc R U P B 2
H31E H 0.5352 0.4357 0.1685 0.154 Uiso 0.5 1 calc R U P B 2
H31F H 0.5380 0.3608 0.1932 0.154 Uiso 0.5 1 calc R U P B 2
C32B C 0.7041(15) 0.4180(17) 0.2300(11) 0.084(7) Uiso 0.5 1 d D . P B 2
H32D H 0.7115 0.3685 0.2248 0.126 Uiso 0.5 1 calc R U P B 2
H32E H 0.7093 0.4439 0.2010 0.126 Uiso 0.5 1 calc R U P B 2
H32F H 0.7466 0.4336 0.2592 0.126 Uiso 0.5 1 calc R U P B 2
C33B C 0.616(2) 0.5074(11) 0.2452(10) 0.073(6) Uiso 0.5 1 d D . P B 2
H33D H 0.5619 0.5184 0.2504 0.110 Uiso 0.5 1 calc R U P B 2
H33E H 0.6596 0.5217 0.2742 0.110 Uiso 0.5 1 calc R U P B 2
H33F H 0.6223 0.5321 0.2159 0.110 Uiso 0.5 1 calc R U P B 2
C34 C 0.7518(7) 0.5365(6) 0.3804(4) 0.041(3) Uani 1 1 d . . . . .
C35 C 0.8082(8) 0.5966(6) 0.3730(4) 0.051(3) Uani 1 1 d . . . . .
C36 C 0.7543(8) 0.6523(6) 0.3409(5) 0.066(4) Uani 1 1 d . . . . .
H36A H 0.7128 0.6686 0.3571 0.099 Uiso 1 1 calc R U . . .
H36B H 0.7891 0.6912 0.3366 0.099 Uiso 1 1 calc R U . . .
H36C H 0.7266 0.6328 0.3085 0.099 Uiso 1 1 calc R U . . .
C37 C 0.8474(9) 0.6296(7) 0.4240(4) 0.067(4) Uani 1 1 d . . . . .
H37A H 0.8038 0.6474 0.4379 0.100 Uiso 1 1 calc R U . . .
H37B H 0.8797 0.5947 0.4463 0.100 Uiso 1 1 calc R U . . .
H37C H 0.8837 0.6677 0.4202 0.100 Uiso 1 1 calc R U . . .
C38 C 0.8748(8) 0.5683(7) 0.3503(5) 0.062(4) Uani 1 1 d . . . . .
H38A H 0.8486 0.5477 0.3181 0.093 Uiso 1 1 calc R U . . .
H38B H 0.9112 0.6061 0.3461 0.093 Uiso 1 1 calc R U . . .
H38C H 0.9072 0.5331 0.3722 0.093 Uiso 1 1 calc R U . . .
C39 C 0.7891(6) 0.4057(5) 0.5086(3) 0.033(2) Uani 1 1 d . . . . .
C40 C 0.8683(8) 0.4284(6) 0.5438(4) 0.055(3) Uani 1 1 d D . . . .
C41A C 0.8493(19) 0.4878(13) 0.5739(10) 0.073(6) Uiso 0.5 1 d D . P C 1
H41A H 0.9004 0.5035 0.5973 0.110 Uiso 0.5 1 calc R U P C 1
H41B H 0.8249 0.5259 0.5518 0.110 Uiso 0.5 1 calc R U P C 1
H41C H 0.8103 0.4724 0.5921 0.110 Uiso 0.5 1 calc R U P C 1
C42A C 0.9325(18) 0.4502(16) 0.5171(11) 0.079(6) Uiso 0.5 1 d D . P C 1
H42A H 0.9442 0.4113 0.4977 0.119 Uiso 0.5 1 calc R U P C 1
H42B H 0.9111 0.4891 0.4950 0.119 Uiso 0.5 1 calc R U P C 1
H42C H 0.9834 0.4643 0.5414 0.119 Uiso 0.5 1 calc R U P C 1
C43A C 0.8944(16) 0.3862(12) 0.5913(7) 0.044(4) Uiso 0.5 1 d D . P C 1
H43A H 0.9121 0.3401 0.5838 0.066 Uiso 0.5 1 calc R U P C 1
H43B H 0.9403 0.4095 0.6148 0.066 Uiso 0.5 1 calc R U P C 1
H43C H 0.8477 0.3819 0.6058 0.066 Uiso 0.5 1 calc R U P C 1
C41B C 0.871(2) 0.5031(11) 0.5564(11) 0.073(6) Uiso 0.5 1 d D . P C 2
H41D H 0.9247 0.5140 0.5795 0.110 Uiso 0.5 1 calc R U P C 2
H41E H 0.8641 0.5306 0.5263 0.110 Uiso 0.5 1 calc R U P C 2
H41F H 0.8268 0.5140 0.5719 0.110 Uiso 0.5 1 calc R U P C 2
C42B C 0.9321(18) 0.4147(17) 0.5133(11) 0.079(6) Uiso 0.5 1 d D . P C 2
H42D H 0.9311 0.3656 0.5046 0.119 Uiso 0.5 1 calc R U P C 2
H42E H 0.9177 0.4426 0.4831 0.119 Uiso 0.5 1 calc R U P C 2
H42F H 0.9876 0.4272 0.5332 0.119 Uiso 0.5 1 calc R U P C 2
C43B C 0.9084(16) 0.3731(11) 0.5807(7) 0.044(4) Uiso 0.5 1 d D . P C 2
H43D H 0.8991 0.3277 0.5648 0.066 Uiso 0.5 1 calc R U P C 2
H43E H 0.9679 0.3819 0.5924 0.066 Uiso 0.5 1 calc R U P C 2
H43F H 0.8842 0.3740 0.6088 0.066 Uiso 0.5 1 calc R U P C 2
C44 C 0.8432(7) 0.1692(6) 0.5279(4) 0.045(3) Uani 1 1 d . . . . .
C45 C 0.9339(7) 0.1519(6) 0.5327(4) 0.058(3) Uani 1 1 d D . . . .
C46A C 0.986(2) 0.1832(17) 0.5823(8) 0.092(7) Uiso 0.5 1 d D . P D 1
H46A H 0.9801 0.2336 0.5813 0.139 Uiso 0.5 1 calc R U P D 1
H46B H 0.9661 0.1648 0.6097 0.139 Uiso 0.5 1 calc R U P D 1
H46C H 1.0441 0.1708 0.5873 0.139 Uiso 0.5 1 calc R U P D 1
C47A C 0.949(2) 0.0740(11) 0.5400(13) 0.096(8) Uiso 0.5 1 d D . P D 1
H47A H 1.0074 0.0639 0.5430 0.144 Uiso 0.5 1 calc R U P D 1
H47B H 0.9350 0.0591 0.5702 0.144 Uiso 0.5 1 calc R U P D 1
H47C H 0.9145 0.0490 0.5116 0.144 Uiso 0.5 1 calc R U P D 1
C48A C 0.970(2) 0.2116(13) 0.5082(10) 0.067(6) Uiso 0.5 1 d D . P D 1
H48A H 0.9415 0.2549 0.5121 0.100 Uiso 0.5 1 calc R U P D 1
H48B H 1.0288 0.2162 0.5241 0.100 Uiso 0.5 1 calc R U P D 1
H48C H 0.9610 0.2017 0.4730 0.100 Uiso 0.5 1 calc R U P D 1
C46B C 0.985(2) 0.1447(18) 0.5868(7) 0.092(7) Uiso 0.5 1 d D . P D 2
H46D H 0.9528 0.1207 0.6059 0.139 Uiso 0.5 1 calc R U P D 2
H46E H 1.0355 0.1180 0.5880 0.139 Uiso 0.5 1 calc R U P D 2
H46F H 1.0008 0.1907 0.6009 0.139 Uiso 0.5 1 calc R U P D 2
C47B C 0.934(2) 0.0843(13) 0.5037(12) 0.096(8) Uiso 0.5 1 d D . P D 2
H47D H 0.9110 0.0468 0.5192 0.144 Uiso 0.5 1 calc R U P D 2
H47E H 0.9012 0.0904 0.4695 0.144 Uiso 0.5 1 calc R U P D 2
H47F H 0.9913 0.0726 0.5040 0.144 Uiso 0.5 1 calc R U P D 2
C48B C 0.973(2) 0.1879(14) 0.4960(9) 0.067(6) Uiso 0.5 1 d D . P D 2
H48D H 0.9331 0.1887 0.4633 0.100 Uiso 0.5 1 calc R U P D 2
H48E H 0.9877 0.2354 0.5070 0.100 Uiso 0.5 1 calc R U P D 2
H48F H 1.0224 0.1627 0.4941 0.100 Uiso 0.5 1 calc R U P D 2
C49 C 0.4663(13) 0.2827(9) 0.3025(7) 0.119(7) Uani 1 1 d . . . . .
H49A H 0.4100 0.2878 0.3058 0.179 Uiso 1 1 calc R U . . .
H49B H 0.4823 0.3249 0.2881 0.179 Uiso 1 1 calc R U . . .
H49C H 0.4687 0.2433 0.2810 0.179 Uiso 1 1 calc R U . . .
C50 C 0.4746(7) 0.0492(6) 0.3166(3) 0.039(3) Uani 1 1 d . . . . .
C51 C 0.4630(7) 0.0170(6) 0.2651(4) 0.058(4) Uani 1 1 d D . . . .
C52A C 0.5468(17) -0.008(2) 0.2603(16) 0.081(7) Uiso 0.5 1 d D . P E 1
H52A H 0.5846 0.0311 0.2635 0.121 Uiso 0.5 1 calc R U P E 1
H52B H 0.5697 -0.0420 0.2864 0.121 Uiso 0.5 1 calc R U P E 1
H52C H 0.5397 -0.0301 0.2279 0.121 Uiso 0.5 1 calc R U P E 1
C53A C 0.4249(18) 0.0745(13) 0.2267(9) 0.063(5) Uiso 0.5 1 d D . P E 1
H53A H 0.3715 0.0889 0.2312 0.094 Uiso 0.5 1 calc R U P E 1
H53B H 0.4623 0.1143 0.2315 0.094 Uiso 0.5 1 calc R U P E 1
H53C H 0.4170 0.0563 0.1932 0.094 Uiso 0.5 1 calc R U P E 1
C54A C 0.4148(14) -0.0511(9) 0.2592(9) 0.049(4) Uiso 0.5 1 d D . P E 1
H54A H 0.3586 -0.0422 0.2616 0.073 Uiso 0.5 1 calc R U P E 1
H54B H 0.4125 -0.0713 0.2269 0.073 Uiso 0.5 1 calc R U P E 1
H54C H 0.4425 -0.0833 0.2853 0.073 Uiso 0.5 1 calc R U P E 1
C52B C 0.5462(17) -0.022(2) 0.2708(16) 0.081(7) Uiso 0.5 1 d D . P E 2
H52D H 0.5538 -0.0558 0.2973 0.121 Uiso 0.5 1 calc R U P E 2
H52E H 0.5455 -0.0448 0.2397 0.121 Uiso 0.5 1 calc R U P E 2
H52F H 0.5917 0.0118 0.2789 0.121 Uiso 0.5 1 calc R U P E 2
C53B C 0.4574(18) 0.0683(13) 0.2235(9) 0.063(5) Uiso 0.5 1 d D . P E 2
H53D H 0.5070 0.0974 0.2312 0.094 Uiso 0.5 1 calc R U P E 2
H53E H 0.4533 0.0432 0.1926 0.094 Uiso 0.5 1 calc R U P E 2
H53F H 0.4084 0.0974 0.2199 0.094 Uiso 0.5 1 calc R U P E 2
C54B C 0.3852(12) -0.0284(11) 0.2529(9) 0.049(4) Uiso 0.5 1 d D . P E 2
H54D H 0.3885 -0.0617 0.2796 0.073 Uiso 0.5 1 calc R U P E 2
H54E H 0.3363 0.0008 0.2492 0.073 Uiso 0.5 1 calc R U P E 2
H54F H 0.3812 -0.0533 0.2219 0.073 Uiso 0.5 1 calc R U P E 2
C55 C 0.6371(6) -0.0946(5) 0.4409(4) 0.035(2) Uani 1 1 d . . . . .
C56 C 0.7241(7) -0.1217(6) 0.4469(4) 0.049(3) Uani 1 1 d D . . . .
C57A C 0.742(2) -0.1795(14) 0.4831(10) 0.083(7) Uiso 0.5 1 d D . P F 1
H57A H 0.7045 -0.2180 0.4708 0.125 Uiso 0.5 1 calc R U P F 1
H57B H 0.7994 -0.1950 0.4876 0.125 Uiso 0.5 1 calc R U P F 1
H57C H 0.7352 -0.1636 0.5149 0.125 Uiso 0.5 1 calc R U P F 1
C58A C 0.7823(19) -0.0612(14) 0.4652(12) 0.091(7) Uiso 0.5 1 d D . P F 1
H58A H 0.7696 -0.0236 0.4410 0.136 Uiso 0.5 1 calc R U P F 1
H58B H 0.7753 -0.0449 0.4969 0.136 Uiso 0.5 1 calc R U P F 1
H58C H 0.8395 -0.0763 0.4696 0.136 Uiso 0.5 1 calc R U P F 1
C59A C 0.739(3) -0.147(2) 0.3980(11) 0.109(9) Uiso 0.5 1 d D . P F 1
H59A H 0.7270 -0.1091 0.3738 0.163 Uiso 0.5 1 calc R U P F 1
H59B H 0.7965 -0.1612 0.4036 0.163 Uiso 0.5 1 calc R U P F 1
H59C H 0.7023 -0.1860 0.3853 0.163 Uiso 0.5 1 calc R U P F 1
C57B C 0.759(2) -0.1519(16) 0.4968(8) 0.083(7) Uiso 0.5 1 d D . P F 2
H57D H 0.7212 -0.1875 0.5030 0.125 Uiso 0.5 1 calc R U P F 2
H57E H 0.8127 -0.1727 0.4986 0.125 Uiso 0.5 1 calc R U P F 2
H57F H 0.7653 -0.1154 0.5218 0.125 Uiso 0.5 1 calc R U P F 2
C58B C 0.773(2) -0.0649(15) 0.4292(12) 0.091(7) Uiso 0.5 1 d D . P F 2
H58D H 0.7424 -0.0502 0.3959 0.136 Uiso 0.5 1 calc R U P F 2
H58E H 0.7795 -0.0254 0.4518 0.136 Uiso 0.5 1 calc R U P F 2
H58F H 0.8269 -0.0827 0.4286 0.136 Uiso 0.5 1 calc R U P F 2
C59B C 0.716(3) -0.1790(17) 0.4071(11) 0.109(9) Uiso 0.5 1 d D . P F 2
H59D H 0.6932 -0.1590 0.3742 0.163 Uiso 0.5 1 calc R U P F 2
H59E H 0.7706 -0.1986 0.4092 0.163 Uiso 0.5 1 calc R U P F 2
H59F H 0.6792 -0.2155 0.4128 0.163 Uiso 0.5 1 calc R U P F 2
N1 N 0.7557(6) 0.2238(5) 0.3428(3) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.4452(5) 0.3408(4) 0.4748(3) 0.0325(19) Uani 1 1 d . . . . .
N3 N 0.7352(5) 0.1775(4) 0.6421(3) 0.038(2) Uani 1 1 d . . . . .
O1 O 0.5255(5) 0.2706(4) 0.3533(2) 0.0381(17) Uani 1 1 d . . . . .
O2 O 0.5914(4) 0.3632(3) 0.4510(2) 0.0280(15) Uani 1 1 d . . . . .
O3 O 0.5305(4) 0.2320(3) 0.4475(2) 0.0292(15) Uani 1 1 d . . . . .
O4 O 0.6487(4) 0.1877(3) 0.3980(2) 0.0340(16) Uani 1 1 d . . . . .
O6 O 0.7101(4) 0.3226(4) 0.4018(2) 0.0401(18) Uani 1 1 d . . . . .
O7 O 0.6384(5) 0.3278(4) 0.2889(2) 0.049(2) Uani 1 1 d . . . . .
O8 O 0.5972(5) 0.4224(4) 0.3185(2) 0.055(2) Uani 1 1 d . . . . .
O10 O 0.4328(4) 0.4044(3) 0.3717(2) 0.0377(17) Uani 1 1 d . . . . .
O11 O 0.3691(4) 0.2753(4) 0.3756(2) 0.0354(16) Uani 1 1 d . . . . .
O12 O 0.3968(4) 0.1630(3) 0.3715(2) 0.0326(16) Uani 1 1 d . . . . .
O13 O 0.6473(4) 0.1307(3) 0.4955(2) 0.0303(15) Uani 1 1 d . . . . .
O14 O 0.5535(4) 0.0865(3) 0.4304(2) 0.0271(14) Uani 1 1 d . . . . .
O15 O 0.5113(4) 0.1068(4) 0.3254(2) 0.0385(17) Uani 1 1 d . . . . .
O16 O 0.4484(4) 0.0162(3) 0.3477(2) 0.0379(17) Uani 1 1 d . . . . .
O18 O 0.6059(4) -0.0935(3) 0.4766(2) 0.0330(16) Uani 1 1 d . . . . .
O19 O 0.5962(5) -0.0705(4) 0.3993(2) 0.050(2) Uani 1 1 d . . . . .
O20 O 0.5676(4) 0.0413(3) 0.5023(2) 0.0250(14) Uani 1 1 d . . . . .
O23 O 0.8143(4) 0.1485(4) 0.5621(2) 0.0460(19) Uani 1 1 d . . . . .
O24 O 0.6891(5) 0.5509(4) 0.3940(3) 0.0435(18) Uani 1 1 d . . . . .
O25 O 0.7714(5) 0.4749(4) 0.3746(3) 0.050(2) Uani 1 1 d . . . . .
O26 O 0.7498(4) 0.4483(4) 0.4770(2) 0.0440(18) Uani 1 1 d . . . . .
O27 O 0.7679(5) 0.3455(4) 0.5113(2) 0.0443(19) Uani 1 1 d . . . . .
O28 O 0.8024(4) 0.2009(4) 0.4901(2) 0.0381(17) Uani 1 1 d . . . . .
O29 O 0.6752(4) 0.2446(3) 0.5529(2) 0.0308(15) Uani 1 1 d . . . . .
O30 O 0.3478(5) 0.3481(4) 0.5494(3) 0.057(2) Uani 1 1 d . . . . .
H30 H 0.3304 0.3689 0.5709 0.085 Uiso 1 1 calc R U . . .
O9 O 0.5277(5) 0.4868(4) 0.3945(2) 0.0422(18) Uani 1 1 d . . . . .
Ni1 Ni 0.48118(8) 0.31767(6) 0.40955(4) 0.0289(3) Uani 1 1 d . . . . .
Ni2 Ni 0.64110(9) 0.26051(7) 0.34462(4) 0.0366(3) Uani 1 1 d . . . . .
Ni3 Ni 0.52382(8) 0.17148(6) 0.38590(4) 0.0311(3) Uani 1 1 d . . . . .
Ni4 Ni 0.69528(8) 0.14298(6) 0.56988(4) 0.0293(3) Uani 1 1 d . . . . .
Gd1 Gd 0.65198(3) 0.43277(3) 0.40209(2) 0.03679(15) Uani 1 1 d . . . . .
Gd2 Gd 0.67461(3) 0.25630(2) 0.47217(2) 0.02905(13) Uani 1 1 d . . . . .
Gd3 Gd 0.48671(3) -0.02428(2) 0.42930(2) 0.02680(13) Uani 1 1 d . . . . .
O21 O 0.5894(4) 0.1199(3) 0.5900(2) 0.0280(14) Uani 1 1 d . . . . .
O22 O 0.7453(4) 0.0458(3) 0.6031(2) 0.0360(16) Uani 1 1 d D . . . .
O17 O 0.3717(4) 0.0560(3) 0.4259(2) 0.0305(15) Uani 1 1 d D . . . .
O5 O 0.6039(5) 0.1871(4) 0.2860(3) 0.049(2) Uani 1 1 d D . . . .
H122 H 0.711(6) 0.009(4) 0.596(4) 0.059 Uiso 1 1 d D U . . .
H117 H 0.367(8) 0.094(3) 0.408(4) 0.074 Uiso 1 1 d D U . . .
H217 H 0.368(8) 0.072(6) 0.455(2) 0.074 Uiso 1 1 d D U . . .
H2O5 H 0.572(6) 0.151(4) 0.288(4) 0.059 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O13 1.238(11) . ?
C1 O20 1.294(10) . ?
C1 O14 1.296(10) . ?
C1 Gd3 2.905(10) . ?
C2 O3 1.455(10) . ?
C2 C3 1.521(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.499(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.505(13) . ?
C4 N2 1.509(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O30 1.423(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.471(12) . ?
C6 C7 1.508(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O2 1.422(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O5 1.426(13) . ?
C8 C9 1.499(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.512(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.480(13) . ?
C10 C11 1.521(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O6 1.435(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.485(13) . ?
C12 C13 1.521(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O4 1.442(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O22 1.433(12) . ?
C14 C15 1.482(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.479(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O21 1.414(10) . ?
C16 C17 1.525(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N3 1.483(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N3 1.500(12) . ?
C18 C18A 1.509(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18A O29 1.425(11) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19 O11 1.255(12) . ?
C19 O12 1.276(12) . ?
C19 C20 1.527(14) . ?
C20 C21A 1.47(2) . ?
C20 C23B 1.48(2) . ?
C20 C23A 1.47(2) . ?
C20 C21B 1.50(2) . ?
C20 C22A 1.58(2) . ?
C20 C22B 1.59(2) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24 O10 1.233(12) . ?
C24 O9 1.264(12) . ?
C24 C25 1.567(15) . ?
C25 C26 1.490(17) . ?
C25 C28 1.516(17) . ?
C25 C27 1.542(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O7 1.217(14) . ?
C29 O8 1.270(14) . ?
C29 C30 1.578(16) . ?
C30 C32B 1.47(2) . ?
C30 C32A 1.47(2) . ?
C30 C33A 1.52(2) . ?
C30 C33B 1.52(2) . ?
C30 C31B 1.55(2) . ?
C30 C31A 1.57(2) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 O24 1.245(12) . ?
C34 O25 1.258(13) . ?
C34 C35 1.549(15) . ?
C34 Gd1 2.784(11) . ?
C35 C38 1.529(16) . ?
C35 C37 1.546(16) . ?
C35 C36 1.536(16) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O27 1.227(11) . ?
C39 O26 1.261(11) . ?
C39 C40 1.496(15) . ?
C40 C41B 1.48(2) . ?
C40 C41A 1.51(2) . ?
C40 C43B 1.517(18) . ?
C40 C43A 1.525(18) . ?
C40 C42A 1.53(2) . ?
C40 C42B 1.56(2) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44 O23 1.250(12) . ?
C44 O28 1.260(12) . ?
C44 C45 1.531(15) . ?
C45 C48B 1.529(16) . ?
C45 C47A 1.534(16) . ?
C45 C46B 1.540(16) . ?
C45 C47B 1.543(16) . ?
C45 C48A 1.545(16) . ?
C45 C46A 1.555(16) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49 O1 1.52(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 O16 1.253(11) . ?
C50 O15 1.264(12) . ?
C50 C51 1.538(14) . ?
C51 C53B 1.516(15) . ?
C51 C52A 1.530(15) . ?
C51 C54A 1.531(14) . ?
C51 C54B 1.535(15) . ?
C51 C52B 1.554(15) . ?
C51 C53A 1.564(15) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55 O18 1.250(11) . ?
C55 O19 1.276(12) . ?
C55 C56 1.520(14) . ?
C55 Gd3 2.811(10) . ?
C56 C57B 1.49(2) . ?
C56 C57A 1.49(2) . ?
C56 C58A 1.52(2) . ?
C56 C58B 1.53(2) . ?
C56 C59A 1.54(2) . ?
C56 C59B 1.55(2) . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
N1 Ni2 2.066(9) . ?
N2 Ni1 2.124(8) . ?
N3 Ni4 2.068(7) . ?
O1 Ni2 2.030(7) . ?
O1 Ni1 2.123(6) . ?
O1 Ni3 2.128(7) . ?
O2 Ni1 2.099(6) . ?
O2 Gd1 2.340(6) . ?
O2 Gd2 2.477(6) . ?
O3 Ni1 2.023(6) . ?
O3 Ni3 2.066(6) . ?
O3 Gd2 2.381(6) . ?
O4 Ni2 2.036(6) . ?
O4 Ni3 2.058(7) . ?
O4 Gd2 2.408(6) . ?
O6 Ni2 2.089(7) . ?
O6 Gd1 2.346(7) . ?
O6 Gd2 2.557(6) . ?
O7 Ni2 2.027(7) . ?
O8 Gd1 2.288(7) . ?
O10 Ni1 2.035(6) . ?
O11 Ni1 2.041(7) . ?
O12 Ni3 2.070(7) . ?
O13 Ni4 2.040(6) . ?
O13 Gd2 2.589(6) . ?
O14 Ni3 2.045(6) . ?
O14 Gd3 2.415(6) . ?
O15 Ni3 2.075(7) . ?
O16 Gd3 2.342(6) . ?
O18 Gd3 2.478(6) . ?
O19 Gd3 2.393(7) . ?
O20 Gd3 2.360(5) 3_656 ?
O20 Gd3 2.484(6) . ?
O23 Ni4 2.072(7) . ?
O24 Gd1 2.396(7) . ?
O25 Gd1 2.472(7) . ?
O26 Gd1 2.317(7) . ?
O27 Gd2 2.391(7) . ?
O28 Gd2 2.331(7) . ?
O29 Ni4 2.029(6) . ?
O29 Gd2 2.275(5) . ?
O30 H30 0.8400 . ?
O9 Gd1 2.294(8) . ?
Ni1 Gd2 3.4656(14) . ?
Ni2 O5 2.137(7) . ?
Ni2 Gd2 3.4746(12) . ?
Ni3 Gd2 3.4206(13) . ?
Ni4 O21 2.054(6) . ?
Ni4 O22 2.166(7) . ?
Ni4 Gd2 3.4557(12) . ?
Gd1 Gd2 3.9073(7) . ?
Gd3 O21 2.232(6) 3_656 ?
Gd3 O20 2.360(5) 3_656 ?
Gd3 O17 2.460(7) . ?
Gd3 Gd3 3.9872(8) 3_656 ?
O21 Gd3 2.232(6) 3_656 ?
O22 H122 0.90(2) . ?
O17 H117 0.89(2) . ?
O17 H217 0.89(2) . ?
O5 H2O5 0.90(2) . ?

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
O13 C1 O20 123.1(8) . . ?
O13 C1 O14 124.4(8) . . ?
O20 C1 O14 112.5(8) . . ?
O13 C1 Gd3 170.0(7) . . ?
O20 C1 Gd3 58.4(4) . . ?
O14 C1 Gd3 55.3(4) . . ?
O3 C2 C3 106.0(7) . . ?
O3 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
O3 C2 H2B 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
N2 C3 C2 112.7(8) . . ?
N2 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 N2 115.4(8) . . ?
C5 C4 H4A 108.4 . . ?
N2 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
N2 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
O30 C5 C4 111.3(8) . . ?
O30 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
O30 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 C7 111.4(8) . . ?
N2 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
O2 C7 C6 112.8(8) . . ?
O2 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
O2 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
O5 C8 C9 109.7(9) . . ?
O5 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
O5 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 N1 109.0(8) . . ?
C8 C9 H9A 109.9 . . ?
N1 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
N1 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N1 C10 C11 111.1(8) . . ?
N1 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O6 C11 C10 112.0(8) . . ?
O6 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
O6 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N1 C12 C13 113.1(9) . . ?
N1 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N1 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O4 C13 C12 109.6(9) . . ?
O4 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
O4 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
O22 C14 C15 110.0(8) . . ?
O22 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
O22 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N3 C15 C14 110.4(8) . . ?
N3 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
O21 C16 C17 110.1(8) . . ?
O21 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
O21 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N3 C17 C16 111.6(7) . . ?
N3 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
N3 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
N3 C18 C18A 109.1(8) . . ?
N3 C18 H18A 109.9 . . ?
C18A C18 H18A 109.9 . . ?
N3 C18 H18B 109.9 . . ?
C18A C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O29 C18A C18 111.0(8) . . ?
O29 C18A H18C 109.4 . . ?
C18 C18A H18C 109.4 . . ?
O29 C18A H18D 109.4 . . ?
C18 C18A H18D 109.4 . . ?
H18C C18A H18D 108.0 . . ?
O11 C19 O12 123.6(9) . . ?
O11 C19 C20 116.9(10) . . ?
O12 C19 C20 119.6(9) . . ?
C21A C20 C23A 123(2) . . ?
C23B C20 C21B 111.8(19) . . ?
C21A C20 C19 111.1(16) . . ?
C23B C20 C19 109.9(16) . . ?
C23A C20 C19 114.2(16) . . ?
C21B C20 C19 110.3(16) . . ?
C21A C20 C22A 100(2) . . ?
C23A C20 C22A 98(2) . . ?
C19 C20 C22A 107.1(16) . . ?
C23B C20 C22B 110(2) . . ?
C21B C20 C22B 108(2) . . ?
C19 C20 C22B 106.0(15) . . ?
C20 C21A H21A 109.5 . . ?
C20 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20 C22A H22A 109.5 . . ?
C20 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20 C23A H23A 109.5 . . ?
C20 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C20 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20 C22B H22D 109.5 . . ?
C20 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20 C23B H23D 109.5 . . ?
C20 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O10 C24 O9 126.0(10) . . ?
O10 C24 C25 117.2(10) . . ?
O9 C24 C25 116.8(10) . . ?
C26 C25 C28 110.7(12) . . ?
C26 C25 C27 111.7(11) . . ?
C28 C25 C27 110.1(12) . . ?
C26 C25 C24 111.5(10) . . ?
C28 C25 C24 105.9(9) . . ?
C27 C25 C24 106.8(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 O8 124.3(11) . . ?
O7 C29 C30 119.1(11) . . ?
O8 C29 C30 116.3(11) . . ?
C32A C30 C33A 112.9(19) . . ?
C32B C30 C33B 105.9(19) . . ?
C32B C30 C31B 124(2) . . ?
C33B C30 C31B 105(2) . . ?
C32B C30 C29 105.4(16) . . ?
C32A C30 C29 110.2(15) . . ?
C33A C30 C29 110.0(14) . . ?
C33B C30 C29 110.7(14) . . ?
C31B C30 C29 105.5(16) . . ?
C32A C30 C31A 108(2) . . ?
C33A C30 C31A 111(2) . . ?
C29 C30 C31A 104.4(16) . . ?
C30 C31A H31A 109.5 . . ?
C30 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30 C32A H32A 109.5 . . ?
C30 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C30 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30 C33A H33A 109.5 . . ?
C30 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C30 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30 C31B H31D 109.5 . . ?
C30 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30 C32B H32D 109.5 . . ?
C30 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C30 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30 C33B H33D 109.5 . . ?
C30 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C30 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
O24 C34 O25 121.7(10) . . ?
O24 C34 C35 118.1(11) . . ?
O25 C34 C35 120.2(10) . . ?
O24 C34 Gd1 59.1(5) . . ?
O25 C34 Gd1 62.6(6) . . ?
C35 C34 Gd1 175.0(8) . . ?
C38 C35 C37 110.8(11) . . ?
C38 C35 C36 112.9(9) . . ?
C37 C35 C36 107.0(10) . . ?
C38 C35 C34 109.2(10) . . ?
C37 C35 C34 108.1(9) . . ?
C36 C35 C34 108.7(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O27 C39 O26 124.0(9) . . ?
O27 C39 C40 117.4(9) . . ?
O26 C39 C40 118.6(9) . . ?
C41B C40 C39 114.3(16) . . ?
C41A C40 C39 108.1(15) . . ?
C41B C40 C43B 122.8(18) . . ?
C39 C40 C43B 113.5(14) . . ?
C41A C40 C43A 88.4(16) . . ?
C39 C40 C43A 114.7(13) . . ?
C41A C40 C42A 110.4(19) . . ?
C39 C40 C42A 112.1(15) . . ?
C43A C40 C42A 120.0(19) . . ?
C41B C40 C42B 108.2(18) . . ?
C39 C40 C42B 102.0(15) . . ?
C43B C40 C42B 90.5(17) . . ?
C40 C41A H41A 109.5 . . ?
C40 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40 C42A H42A 109.5 . . ?
C40 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40 C43A H43A 109.5 . . ?
C40 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C40 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C40 C41B H41D 109.5 . . ?
C40 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40 C42B H42D 109.5 . . ?
C40 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C40 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C40 C43B H43D 109.5 . . ?
C40 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C40 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
O23 C44 O28 124.6(10) . . ?
O23 C44 C45 116.4(10) . . ?
O28 C44 C45 119.0(9) . . ?
C48B C45 C46B 119(2) . . ?
C48B C45 C47B 88.1(17) . . ?
C46B C45 C47B 111(2) . . ?
C48B C45 C44 115.9(15) . . ?
C47A C45 C44 110.6(16) . . ?
C46B C45 C44 113.0(17) . . ?
C47B C45 C44 106.5(16) . . ?
C47A C45 C48A 136(2) . . ?
C44 C45 C48A 107.0(15) . . ?
C47A C45 C46A 103(2) . . ?
C44 C45 C46A 107.6(16) . . ?
C48A C45 C46A 85.2(18) . . ?
C45 C46A H46A 109.5 . . ?
C45 C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45 C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45 C47A H47A 109.5 . . ?
C45 C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C45 C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45 C48A H48A 109.5 . . ?
C45 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C45 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C45 C46B H46D 109.5 . . ?
C45 C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45 C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45 C47B H47D 109.5 . . ?
C45 C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45 C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45 C48B H48D 109.5 . . ?
C45 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O1 C49 H49A 109.5 . . ?
O1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O16 C50 O15 123.8(9) . . ?
O16 C50 C51 117.9(9) . . ?
O15 C50 C51 118.2(9) . . ?
C52A C51 C54A 101(2) . . ?
C53B C51 C54B 109.1(16) . . ?
C53B C51 C50 115.1(14) . . ?
C52A C51 C50 109.0(19) . . ?
C54A C51 C50 112.4(11) . . ?
C54B C51 C50 109.2(12) . . ?
C53B C51 C52B 105(2) . . ?
C54B C51 C52B 116(2) . . ?
C50 C51 C52B 102.3(18) . . ?
C52A C51 C53A 112.5(19) . . ?
C54A C51 C53A 115.4(16) . . ?
C50 C51 C53A 106.7(14) . . ?
C51 C52A H52A 109.5 . . ?
C51 C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51 C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C51 C53A H53A 109.5 . . ?
C51 C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C51 C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C51 C54A H54A 109.5 . . ?
C51 C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C51 C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C51 C52B H52D 109.5 . . ?
C51 C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51 C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51 C53B H53D 109.5 . . ?
C51 C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C51 C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C51 C54B H54D 109.5 . . ?
C51 C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C51 C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
O18 C55 O19 119.3(9) . . ?
O18 C55 C56 121.1(10) . . ?
O19 C55 C56 119.6(9) . . ?
O18 C55 Gd3 61.8(5) . . ?
O19 C55 Gd3 58.0(5) . . ?
C56 C55 Gd3 171.2(7) . . ?
C57A C56 C58A 110(2) . . ?
C57B C56 C58B 119(2) . . ?
C57B C56 C55 111.2(16) . . ?
C57A C56 C55 110.5(16) . . ?
C58A C56 C55 106.5(15) . . ?
C58B C56 C55 107.3(15) . . ?
C57A C56 C59A 109(2) . . ?
C58A C56 C59A 108(2) . . ?
C55 C56 C59A 112.9(18) . . ?
C57B C56 C59B 110(2) . . ?
C58B C56 C59B 103(2) . . ?
C55 C56 C59B 105.7(18) . . ?
C56 C57A H57A 109.5 . . ?
C56 C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C56 C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C56 C58A H58A 109.5 . . ?
C56 C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C56 C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C56 C59A H59A 109.5 . . ?
C56 C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C56 C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C56 C57B H57D 109.5 . . ?
C56 C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C56 C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C56 C58B H58D 109.5 . . ?
C56 C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C56 C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C56 C59B H59D 109.5 . . ?
C56 C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C56 C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C10 N1 C12 112.3(9) . . ?
C10 N1 C9 113.8(8) . . ?
C12 N1 C9 112.2(9) . . ?
C10 N1 Ni2 103.7(7) . . ?
C12 N1 Ni2 108.3(6) . . ?
C9 N1 Ni2 105.8(7) . . ?
C6 N2 C3 112.1(8) . . ?
C6 N2 C4 112.5(7) . . ?
C3 N2 C4 111.6(7) . . ?
C6 N2 Ni1 103.0(5) . . ?
C3 N2 Ni1 105.8(5) . . ?
C4 N2 Ni1 111.5(6) . . ?
C15 N3 C17 112.5(8) . . ?
C15 N3 C18 114.3(8) . . ?
C17 N3 C18 112.7(8) . . ?
C15 N3 Ni4 105.0(6) . . ?
C17 N3 Ni4 109.2(6) . . ?
C18 N3 Ni4 102.2(6) . . ?
C49 O1 Ni2 108.0(8) . . ?
C49 O1 Ni1 111.1(8) . . ?
Ni2 O1 Ni1 131.9(3) . . ?
C49 O1 Ni3 117.4(8) . . ?
Ni2 O1 Ni3 95.0(3) . . ?
Ni1 O1 Ni3 91.1(2) . . ?
C7 O2 Ni1 111.5(5) . . ?
C7 O2 Gd1 111.5(5) . . ?
Ni1 O2 Gd1 112.0(2) . . ?
C7 O2 Gd2 114.7(5) . . ?
Ni1 O2 Gd2 98.1(2) . . ?
Gd1 O2 Gd2 108.4(2) . . ?
C2 O3 Ni1 108.9(5) . . ?
C2 O3 Ni3 121.3(5) . . ?
Ni1 O3 Ni3 95.8(2) . . ?
C2 O3 Gd2 122.6(5) . . ?
Ni1 O3 Gd2 103.5(3) . . ?
Ni3 O3 Gd2 100.3(2) . . ?
C13 O4 Ni2 108.5(6) . . ?
C13 O4 Ni3 121.6(6) . . ?
Ni2 O4 Ni3 97.1(3) . . ?
C13 O4 Gd2 123.1(6) . . ?
Ni2 O4 Gd2 102.5(3) . . ?
Ni3 O4 Gd2 99.7(3) . . ?
C11 O6 Ni2 110.3(5) . . ?
C11 O6 Gd1 118.3(6) . . ?
Ni2 O6 Gd1 112.3(3) . . ?
C11 O6 Gd2 111.8(6) . . ?
Ni2 O6 Gd2 96.3(3) . . ?
Gd1 O6 Gd2 105.6(2) . . ?
C29 O7 Ni2 129.1(8) . . ?
C29 O8 Gd1 131.4(8) . . ?
C24 O10 Ni1 133.9(7) . . ?
C19 O11 Ni1 132.0(7) . . ?
C19 O12 Ni3 123.4(6) . . ?
C1 O13 Ni4 123.7(6) . . ?
C1 O13 Gd2 132.4(6) . . ?
Ni4 O13 Gd2 95.9(2) . . ?
C1 O14 Ni3 124.5(6) . . ?
C1 O14 Gd3 98.5(5) . . ?
Ni3 O14 Gd3 132.0(3) . . ?
C50 O15 Ni3 128.9(6) . . ?
C50 O16 Gd3 142.8(7) . . ?
C55 O18 Gd3 91.9(6) . . ?
C55 O19 Gd3 95.2(6) . . ?
C1 O20 Gd3 143.0(5) . 3_656 ?
C1 O20 Gd3 95.3(5) . . ?
Gd3 O20 Gd3 110.8(2) 3_656 . ?
C44 O23 Ni4 132.9(7) . . ?
C34 O24 Gd1 94.4(7) . . ?
C34 O25 Gd1 90.5(6) . . ?
C39 O26 Gd1 131.7(6) . . ?
C39 O27 Gd2 145.3(7) . . ?
C44 O28 Gd2 131.9(6) . . ?
C18A O29 Ni4 110.6(5) . . ?
C18A O29 Gd2 134.9(5) . . ?
Ni4 O29 Gd2 106.7(3) . . ?
C5 O30 H30 109.5 . . ?
C24 O9 Gd1 126.4(7) . . ?
O3 Ni1 O10 179.3(3) . . ?
O3 Ni1 O11 96.5(3) . . ?
O10 Ni1 O11 84.1(3) . . ?
O3 Ni1 O2 82.8(2) . . ?
O10 Ni1 O2 96.5(3) . . ?
O11 Ni1 O2 173.9(2) . . ?
O3 Ni1 O1 82.2(2) . . ?
O10 Ni1 O1 97.8(3) . . ?
O11 Ni1 O1 86.8(3) . . ?
O2 Ni1 O1 99.1(3) . . ?
O3 Ni1 N2 83.7(3) . . ?
O10 Ni1 N2 96.3(3) . . ?
O11 Ni1 N2 92.7(3) . . ?
O2 Ni1 N2 81.2(3) . . ?
O1 Ni1 N2 165.7(3) . . ?
O3 Ni1 Gd2 41.90(18) . . ?
O10 Ni1 Gd2 137.4(2) . . ?
O11 Ni1 Gd2 136.3(2) . . ?
O2 Ni1 Gd2 45.04(17) . . ?
O1 Ni1 Gd2 76.28(19) . . ?
N2 Ni1 Gd2 94.5(2) . . ?
O7 Ni2 O1 101.9(3) . . ?
O7 Ni2 O4 175.5(3) . . ?
O1 Ni2 O4 81.5(3) . . ?
O7 Ni2 N1 91.7(3) . . ?
O1 Ni2 N1 164.6(3) . . ?
O4 Ni2 N1 84.6(3) . . ?
O7 Ni2 O6 96.8(3) . . ?
O1 Ni2 O6 101.8(3) . . ?
O4 Ni2 O6 85.4(3) . . ?
N1 Ni2 O6 83.5(3) . . ?
O7 Ni2 O5 83.7(3) . . ?
O1 Ni2 O5 93.6(3) . . ?
O4 Ni2 O5 93.2(3) . . ?
N1 Ni2 O5 80.5(3) . . ?
O6 Ni2 O5 164.0(3) . . ?
O7 Ni2 Gd2 140.8(2) . . ?
O1 Ni2 Gd2 77.03(17) . . ?
O4 Ni2 Gd2 42.58(17) . . ?
N1 Ni2 Gd2 97.0(2) . . ?
O6 Ni2 Gd2 47.00(17) . . ?
O5 Ni2 Gd2 135.4(2) . . ?
O14 Ni3 O4 87.1(2) . . ?
O14 Ni3 O3 89.7(2) . . ?
O4 Ni3 O3 87.1(2) . . ?
O14 Ni3 O12 97.3(3) . . ?
O4 Ni3 O12 175.5(3) . . ?
O3 Ni3 O12 91.8(2) . . ?
O14 Ni3 O15 88.3(2) . . ?
O4 Ni3 O15 96.0(3) . . ?
O3 Ni3 O15 176.2(3) . . ?
O12 Ni3 O15 85.3(3) . . ?
O14 Ni3 O1 163.4(3) . . ?
O4 Ni3 O1 78.7(3) . . ?
O3 Ni3 O1 81.1(2) . . ?
O12 Ni3 O1 96.8(3) . . ?
O15 Ni3 O1 101.6(3) . . ?
O14 Ni3 Gd2 86.51(17) . . ?
O4 Ni3 Gd2 43.95(17) . . ?
O3 Ni3 Gd2 43.21(17) . . ?
O12 Ni3 Gd2 134.92(17) . . ?
O15 Ni3 Gd2 139.8(2) . . ?
O1 Ni3 Gd2 77.29(19) . . ?
O29 Ni4 O13 82.9(2) . . ?
O29 Ni4 O21 100.0(3) . . ?
O13 Ni4 O21 97.0(2) . . ?
O29 Ni4 N3 84.7(3) . . ?
O13 Ni4 N3 167.4(3) . . ?
O21 Ni4 N3 83.0(3) . . ?
O29 Ni4 O23 91.7(3) . . ?
O13 Ni4 O23 91.5(3) . . ?
O21 Ni4 O23 166.3(3) . . ?
N3 Ni4 O23 91.0(3) . . ?
O29 Ni4 O22 164.3(3) . . ?
O13 Ni4 O22 110.0(3) . . ?
O21 Ni4 O22 87.6(3) . . ?
N3 Ni4 O22 82.6(3) . . ?
O23 Ni4 O22 79.4(3) . . ?
O29 Ni4 Gd2 39.10(16) . . ?
O13 Ni4 Gd2 48.18(18) . . ?
O21 Ni4 Gd2 116.45(18) . . ?
N3 Ni4 Gd2 120.7(2) . . ?
O23 Ni4 Gd2 77.2(2) . . ?
O22 Ni4 Gd2 146.91(19) . . ?
O8 Gd1 O9 80.7(3) . . ?
O8 Gd1 O26 159.3(3) . . ?
O9 Gd1 O26 115.6(3) . . ?
O8 Gd1 O2 115.6(2) . . ?
O9 Gd1 O2 77.8(2) . . ?
O26 Gd1 O2 81.8(2) . . ?
O8 Gd1 O6 88.3(3) . . ?
O9 Gd1 O6 141.6(3) . . ?
O26 Gd1 O6 85.8(3) . . ?
O2 Gd1 O6 74.1(2) . . ?
O8 Gd1 O24 91.7(3) . . ?
O9 Gd1 O24 79.0(3) . . ?
O26 Gd1 O24 79.8(3) . . ?
O2 Gd1 O24 140.3(2) . . ?
O6 Gd1 O24 138.4(2) . . ?
O8 Gd1 O25 81.2(3) . . ?
O9 Gd1 O25 128.0(3) . . ?
O26 Gd1 O25 78.6(2) . . ?
O2 Gd1 O25 152.7(2) . . ?
O6 Gd1 O25 85.7(2) . . ?
O24 Gd1 O25 53.3(2) . . ?
O8 Gd1 C34 86.5(3) . . ?
O9 Gd1 C34 103.8(3) . . ?
O26 Gd1 C34 77.4(3) . . ?
O2 Gd1 C34 157.6(3) . . ?
O6 Gd1 C34 112.2(3) . . ?
O24 Gd1 C34 26.5(3) . . ?
O25 Gd1 C34 26.9(3) . . ?
O8 Gd1 Gd2 113.47(19) . . ?
O9 Gd1 Gd2 114.12(17) . . ?
O26 Gd1 Gd2 72.92(18) . . ?
O2 Gd1 Gd2 36.99(15) . . ?
O6 Gd1 Gd2 39.07(15) . . ?
O24 Gd1 Gd2 152.66(18) . . ?
O25 Gd1 Gd2 117.83(19) . . ?
C34 Gd1 Gd2 139.1(2) . . ?
O29 Gd2 O28 88.9(2) . . ?
O29 Gd2 O3 90.3(2) . . ?
O28 Gd2 O3 141.1(2) . . ?
O29 Gd2 O27 77.7(2) . . ?
O28 Gd2 O27 77.3(3) . . ?
O3 Gd2 O27 140.1(2) . . ?
O29 Gd2 O4 139.3(2) . . ?
O28 Gd2 O4 82.9(2) . . ?
O3 Gd2 O4 72.8(2) . . ?
O27 Gd2 O4 137.7(2) . . ?
O29 Gd2 O2 100.1(2) . . ?
O28 Gd2 O2 149.7(2) . . ?
O3 Gd2 O2 68.3(2) . . ?
O27 Gd2 O2 76.5(2) . . ?
O4 Gd2 O2 107.0(2) . . ?
O29 Gd2 O6 151.7(2) . . ?
O28 Gd2 O6 90.3(2) . . ?
O3 Gd2 O6 107.6(2) . . ?
O27 Gd2 O6 74.6(2) . . ?
O4 Gd2 O6 68.5(2) . . ?
O2 Gd2 O6 68.2(2) . . ?
O29 Gd2 O13 66.9(2) . . ?
O28 Gd2 O13 74.3(2) . . ?
O3 Gd2 O13 69.7(2) . . ?
O27 Gd2 O13 134.4(2) . . ?
O4 Gd2 O13 72.47(19) . . ?
O2 Gd2 O13 135.8(2) . . ?
O6 Gd2 O13 139.5(2) . . ?
O29 Gd2 Ni3 117.59(16) . . ?
O28 Gd2 Ni3 113.42(17) . . ?
O3 Gd2 Ni3 36.45(14) . . ?
O27 Gd2 Ni3 160.36(17) . . ?
O4 Gd2 Ni3 36.37(17) . . ?
O2 Gd2 Ni3 88.07(14) . . ?
O6 Gd2 Ni3 88.54(16) . . ?
O13 Gd2 Ni3 65.27(13) . . ?
O29 Gd2 Ni4 34.23(16) . . ?
O28 Gd2 Ni4 69.26(16) . . ?
O3 Gd2 Ni4 89.15(14) . . ?
O27 Gd2 Ni4 100.28(16) . . ?
O4 Gd2 Ni4 107.06(15) . . ?
O2 Gd2 Ni4 130.60(13) . . ?
O6 Gd2 Ni4 159.56(17) . . ?
O13 Gd2 Ni4 35.97(13) . . ?
Ni3 Gd2 Ni4 99.00(3) . . ?
O29 Gd2 Ni1 107.07(17) . . ?
O28 Gd2 Ni1 162.12(16) . . ?
O3 Gd2 Ni1 34.57(15) . . ?
O27 Gd2 Ni1 113.37(18) . . ?
O4 Gd2 Ni1 79.71(17) . . ?
O2 Gd2 Ni1 36.84(14) . . ?
O6 Gd2 Ni1 79.45(17) . . ?
O13 Gd2 Ni1 104.15(14) . . ?
Ni3 Gd2 Ni1 52.27(3) . . ?
Ni4 Gd2 Ni1 120.12(3) . . ?
O29 Gd2 Ni2 170.24(16) . . ?
O28 Gd2 Ni2 96.85(16) . . ?
O3 Gd2 Ni2 80.32(13) . . ?
O27 Gd2 Ni2 111.24(16) . . ?
O4 Gd2 Ni2 34.89(14) . . ?
O2 Gd2 Ni2 78.87(13) . . ?
O6 Gd2 Ni2 36.71(16) . . ?
O13 Gd2 Ni2 107.00(13) . . ?
Ni3 Gd2 Ni2 52.83(3) . . ?
Ni4 Gd2 Ni2 141.94(3) . . ?
Ni1 Gd2 Ni2 66.25(3) . . ?
O21 Gd3 O16 92.8(2) 3_656 . ?
O21 Gd3 O20 76.2(2) 3_656 3_656 ?
O16 Gd3 O20 141.0(2) . 3_656 ?
O21 Gd3 O19 92.9(3) 3_656 . ?
O16 Gd3 O19 79.4(2) . . ?
O20 Gd3 O19 137.4(2) 3_656 . ?
O21 Gd3 O14 166.6(2) 3_656 . ?
O16 Gd3 O14 73.8(2) . . ?
O20 Gd3 O14 113.13(19) 3_656 . ?
O19 Gd3 O14 86.4(3) . . ?
O21 Gd3 O17 96.9(2) 3_656 . ?
O16 Gd3 O17 75.1(2) . . ?
O20 Gd3 O17 69.5(2) 3_656 . ?
O19 Gd3 O17 153.1(2) . . ?
O14 Gd3 O17 78.4(2) . . ?
O21 Gd3 O18 90.6(2) 3_656 . ?
O16 Gd3 O18 132.6(2) . . ?
O20 Gd3 O18 85.5(2) 3_656 . ?
O19 Gd3 O18 53.1(2) . . ?
O14 Gd3 O18 99.5(2) . . ?
O17 Gd3 O18 151.1(2) . . ?
O21 Gd3 O20 140.86(19) 3_656 . ?
O16 Gd3 O20 125.7(2) . . ?
O20 Gd3 O20 69.2(2) 3_656 . ?
O19 Gd3 O20 100.3(2) . . ?
O14 Gd3 O20 52.14(18) . . ?
O17 Gd3 O20 87.8(2) . . ?
O18 Gd3 O20 69.4(2) . . ?
O21 Gd3 C55 93.8(3) 3_656 . ?
O16 Gd3 C55 106.2(3) . . ?
O20 Gd3 C55 111.7(3) 3_656 . ?
O19 Gd3 C55 26.9(2) . . ?
O14 Gd3 C55 91.6(3) . . ?
O17 Gd3 C55 169.1(3) . . ?
O18 Gd3 C55 26.4(2) . . ?
O20 Gd3 C55 82.8(2) . . ?
O21 Gd3 C1 167.1(2) 3_656 . ?
O16 Gd3 C1 100.0(2) . . ?
O20 Gd3 C1 93.0(2) 3_656 . ?
O19 Gd3 C1 90.5(3) . . ?
O14 Gd3 C1 26.2(2) . . ?
O17 Gd3 C1 85.5(2) . . ?
O18 Gd3 C1 81.5(2) . . ?
O20 Gd3 C1 26.3(2) . . ?
C55 Gd3 C1 83.7(3) . . ?
O21 Gd3 Gd3 109.98(14) 3_656 3_656 ?
O16 Gd3 Gd3 145.42(16) . 3_656 ?
O20 Gd3 Gd3 35.62(14) 3_656 3_656 ?
O19 Gd3 Gd3 123.15(18) . 3_656 ?
O14 Gd3 Gd3 81.38(13) . 3_656 ?
O17 Gd3 Gd3 76.60(14) . 3_656 ?
O18 Gd3 Gd3 74.57(14) . 3_656 ?
O20 Gd3 Gd3 33.59(13) . 3_656 ?
C55 Gd3 Gd3 98.1(2) . 3_656 ?
C1 Gd3 Gd3 58.16(16) . 3_656 ?
C16 O21 Ni4 106.5(5) . . ?
C16 O21 Gd3 126.2(5) . 3_656 ?
Ni4 O21 Gd3 126.5(3) . 3_656 ?
C14 O22 Ni4 107.5(6) . . ?
C14 O22 H122 110(7) . . ?
Ni4 O22 H122 116(8) . . ?
Gd3 O17 H117 120(8) . . ?
Gd3 O17 H217 116(8) . . ?
H117 O17 H217 102(10) . . ?
C8 O5 Ni2 112.4(7) . . ?
C8 O5 H2O5 103(8) . . ?
Ni2 O5 H2O5 122(7) . . ?

_refine_diff_density_max         2.717
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.188

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 0.236 0.328 294 45 ' '
2 0.001 0.728 0.319 26 4 ' '
3 0.004 0.764 0.672 294 44 ' '
4 -0.001 0.272 0.680 26 4 ' '
5 0.496 0.264 0.828 294 45 ' '
6 0.504 0.736 0.172 294 44 ' '
7 0.501 0.772 0.819 26 4 ' '
8 0.499 0.228 0.180 26 4 ' '
_platon_squeeze_details          
;
;


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1453964'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C128 H254 Dy6 N8 Ni8 O64'
_chemical_formula_weight         4374.06

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'
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'
Dy Dy -0.1892 4.4098 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   16.7221(8)
_cell_length_b                   19.3206(7)
_cell_length_c                   27.9064(9)
_cell_angle_alpha                90.0
_cell_angle_beta                 105.797(4)
_cell_angle_gamma                90.0
_cell_volume                     8675.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    5627
_cell_measurement_theta_min      3.8500
_cell_measurement_theta_max      24.2430

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_F_000             4420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    3.477
_exptl_absorpt_correction_T_min  0.51091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            55995
_diffrn_reflns_av_unetI/netI     0.1268
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.533
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18682
_reflns_number_gt                10523
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Diamond - Crystal and Molecular Structure Visualization'
_computing_publication_material  
'Diamond - Crystal and Molecular Structure Visualization'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0921P)²+130.1256P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18682
_refine_ls_number_parameters     926
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0861
_refine_ls_wR_factor_ref         0.2504
_refine_ls_wR_factor_gt          0.1964
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4088(7) 0.4143(7) 0.0235(5) 0.031(3) Uani 1 1 d . . . . .
C2 C 0.5161(8) 0.2837(7) 0.0173(5) 0.040(3) Uani 1 1 d . . . . .
H2A H 0.5723 0.3007 0.0349 0.047 Uiso 1 1 calc R U . . .
H2B H 0.4878 0.3196 -0.0066 0.047 Uiso 1 1 calc R U . . .
C2A C 0.2954(9) 0.2147(9) -0.0965(6) 0.054(4) Uani 1 1 d . . . . .
H2A1 H 0.2696 0.1721 -0.0878 0.064 Uiso 1 1 calc R U . . .
H2A2 H 0.3431 0.2009 -0.1090 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5220(8) 0.2184(7) -0.0089(5) 0.035(3) Uani 1 1 d . . . . .
H3A H 0.5594 0.2254 -0.0306 0.042 Uiso 1 1 calc R U . . .
H3B H 0.4663 0.2065 -0.0306 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6452(9) 0.1502(8) 0.0360(5) 0.048(4) Uani 1 1 d . . . . .
H4A H 0.6656 0.1241 0.0675 0.058 Uiso 1 1 calc R U . . .
H4B H 0.6714 0.1966 0.0411 0.058 Uiso 1 1 calc R U . . .
C5 C 0.6748(10) 0.1126(9) -0.0050(6) 0.053(4) Uani 1 1 d . . . . .
H5A H 0.7361 0.1079 0.0057 0.064 Uiso 1 1 calc R U . . .
H5B H 0.6505 0.0656 -0.0099 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5085(9) 0.0949(8) 0.0086(6) 0.049(4) Uani 1 1 d . . . . .
H6A H 0.5346 0.0565 0.0308 0.059 Uiso 1 1 calc R U . . .
H6B H 0.5122 0.0840 -0.0254 0.059 Uiso 1 1 calc R U . . .
C7 C 0.4163(8) 0.1007(8) 0.0080(5) 0.042(3) Uani 1 1 d . . . . .
H7A H 0.3850 0.1235 -0.0232 0.050 Uiso 1 1 calc R U . . .
H7B H 0.3932 0.0537 0.0086 0.050 Uiso 1 1 calc R U . . .
C8 C 0.2012(10) 0.1853(10) 0.0951(6) 0.059(4) Uani 1 1 d . . . . .
H8A H 0.1762 0.1385 0.0908 0.071 Uiso 1 1 calc R U . . .
H8B H 0.1726 0.2133 0.0657 0.071 Uiso 1 1 calc R U . . .
C9 C 0.1871(10) 0.2180(9) 0.1413(6) 0.056(4) Uani 1 1 d . . . . .
H9A H 0.1285 0.2332 0.1344 0.067 Uiso 1 1 calc R U . . .
H9B H 0.1977 0.1834 0.1685 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2509(11) 0.2994(10) 0.2085(7) 0.067(5) Uani 1 1 d . . . . .
H10A H 0.2562 0.2581 0.2301 0.080 Uiso 1 1 calc R U . . .
H10B H 0.2007 0.3252 0.2102 0.080 Uiso 1 1 calc R U . . .
C11 C 0.3265(11) 0.3448(10) 0.2267(7) 0.068(5) Uani 1 1 d . . . . .
H11A H 0.3159 0.3908 0.2106 0.082 Uiso 1 1 calc R U . . .
H11B H 0.3386 0.3513 0.2632 0.082 Uiso 1 1 calc R U . . .
C12 C 0.2213(10) 0.3376(8) 0.1212(6) 0.052(4) Uani 1 1 d . . . . .
H12A H 0.1936 0.3741 0.1359 0.062 Uiso 1 1 calc R U . . .
H12B H 0.1815 0.3218 0.0900 0.062 Uiso 1 1 calc R U . . .
C13 C 0.2975(8) 0.3687(8) 0.1089(6) 0.048(4) Uani 1 1 d . . . . .
H13A H 0.2798 0.3975 0.0785 0.058 Uiso 1 1 calc R U . . .
H13B H 0.3281 0.3987 0.1366 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2255(10) 0.4458(9) -0.1574(5) 0.055(4) Uani 1 1 d . . . . .
H14A H 0.2717 0.4569 -0.1720 0.066 Uiso 1 1 calc R U . . .
H14B H 0.1787 0.4775 -0.1721 0.066 Uiso 1 1 calc R U . . .
C15 C 0.1987(10) 0.3727(9) -0.1690(6) 0.055(4) Uani 1 1 d . . . . .
H15A H 0.1468 0.3642 -0.1594 0.066 Uiso 1 1 calc R U . . .
H15B H 0.1869 0.3649 -0.2053 0.066 Uiso 1 1 calc R U . . .
C16 C 0.4188(9) 0.3297(8) -0.1248(5) 0.046(4) Uani 1 1 d . . . . .
H16A H 0.4347 0.2851 -0.1073 0.055 Uiso 1 1 calc R U . . .
H16B H 0.4626 0.3429 -0.1408 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3342(10) 0.3220(9) -0.1648(5) 0.055(4) Uani 1 1 d . . . . .
H17A H 0.3281 0.3600 -0.1894 0.066 Uiso 1 1 calc R U . . .
H17B H 0.3334 0.2777 -0.1827 0.066 Uiso 1 1 calc R U . . .
C18 C 0.2328(9) 0.2531(7) -0.1369(5) 0.045(3) Uani 1 1 d . . . . .
H18A H 0.2235 0.2277 -0.1688 0.054 Uiso 1 1 calc R U . . .
H18B H 0.1791 0.2556 -0.1284 0.054 Uiso 1 1 calc R U . . .
C19 C 0.6520(9) 0.2844(9) 0.1382(5) 0.045(4) Uani 1 1 d . . . . .
C20 C 0.7454(9) 0.2943(8) 0.1674(6) 0.051(4) Uani 1 1 d D . . . .
C21A C 0.786(2) 0.2272(16) 0.1868(15) 0.085(9) Uiso 0.606(18) 1 d D . P A 1
H21A H 0.7829 0.1955 0.1590 0.127 Uiso 0.606(18) 1 calc R U P A 1
H21B H 0.8443 0.2355 0.2046 0.127 Uiso 0.606(18) 1 calc R U P A 1
H21C H 0.7572 0.2066 0.2096 0.127 Uiso 0.606(18) 1 calc R U P A 1
C22A C 0.7896(19) 0.3219(18) 0.1316(11) 0.075(8) Uiso 0.606(18) 1 d D . P A 1
H22A H 0.7850 0.2886 0.1045 0.112 Uiso 0.606(18) 1 calc R U P A 1
H22B H 0.7644 0.3659 0.1178 0.112 Uiso 0.606(18) 1 calc R U P A 1
H22C H 0.8483 0.3293 0.1489 0.112 Uiso 0.606(18) 1 calc R U P A 1
C23A C 0.750(2) 0.3425(19) 0.2095(12) 0.086(9) Uiso 0.606(18) 1 d D . P A 1
H23A H 0.7202 0.3224 0.2320 0.129 Uiso 0.606(18) 1 calc R U P A 1
H23B H 0.8082 0.3501 0.2277 0.129 Uiso 0.606(18) 1 calc R U P A 1
H23C H 0.7242 0.3867 0.1966 0.129 Uiso 0.606(18) 1 calc R U P A 1
C21B C 0.766(4) 0.247(3) 0.2110(17) 0.085(9) Uiso 0.394(18) 1 d D . P A 2
H21D H 0.7424 0.2013 0.2007 0.127 Uiso 0.394(18) 1 calc R U P A 2
H21E H 0.8260 0.2438 0.2243 0.127 Uiso 0.394(18) 1 calc R U P A 2
H21F H 0.7415 0.2656 0.2367 0.127 Uiso 0.394(18) 1 calc R U P A 2
C22B C 0.799(3) 0.262(3) 0.1384(17) 0.075(8) Uiso 0.394(18) 1 d D . P A 2
H22D H 0.7929 0.2871 0.1073 0.112 Uiso 0.394(18) 1 calc R U P A 2
H22E H 0.8571 0.2627 0.1582 0.112 Uiso 0.394(18) 1 calc R U P A 2
H22F H 0.7816 0.2134 0.1308 0.112 Uiso 0.394(18) 1 calc R U P A 2
C23B C 0.772(3) 0.3678(18) 0.171(2) 0.086(9) Uiso 0.394(18) 1 d D . P A 2
H23D H 0.7521 0.3895 0.1378 0.129 Uiso 0.394(18) 1 calc R U P A 2
H23E H 0.7480 0.3922 0.1944 0.129 Uiso 0.394(18) 1 calc R U P A 2
H23F H 0.8325 0.3704 0.1820 0.129 Uiso 0.394(18) 1 calc R U P A 2
C24 C 0.5346(12) 0.0351(8) 0.1294(5) 0.056(4) Uani 1 1 d . . . . .
C25 C 0.5942(13) -0.0181(9) 0.1600(6) 0.062(5) Uani 1 1 d . . . . .
C26 C 0.5524(17) -0.0879(11) 0.1607(9) 0.113(9) Uani 1 1 d . . . . .
H26A H 0.5290 -0.1041 0.1265 0.170 Uiso 1 1 calc R U . . .
H26B H 0.5935 -0.1214 0.1790 0.170 Uiso 1 1 calc R U . . .
H26C H 0.5078 -0.0831 0.1772 0.170 Uiso 1 1 calc R U . . .
C27 C 0.6647(14) -0.0288(10) 0.1364(8) 0.093(7) Uani 1 1 d . . . . .
H27A H 0.6424 -0.0458 0.1023 0.139 Uiso 1 1 calc R U . . .
H27B H 0.6934 0.0153 0.1358 0.139 Uiso 1 1 calc R U . . .
H27C H 0.7039 -0.0627 0.1559 0.139 Uiso 1 1 calc R U . . .
C28 C 0.6305(16) 0.0078(12) 0.2120(7) 0.102(8) Uani 1 1 d . . . . .
H28A H 0.5860 0.0151 0.2281 0.153 Uiso 1 1 calc R U . . .
H28B H 0.6700 -0.0263 0.2310 0.153 Uiso 1 1 calc R U . . .
H28C H 0.6595 0.0517 0.2109 0.153 Uiso 1 1 calc R U . . .
C29A C 0.3783(15) 0.1101(12) 0.2125(8) 0.050(5) Uiso 0.728(13) 1 d D . P B 1
C30A C 0.3758(14) 0.0684(13) 0.2606(9) 0.068(7) Uiso 0.728(13) 1 d D . P B 1
C31A C 0.345(2) -0.0026(15) 0.2488(19) 0.121(13) Uiso 0.728(13) 1 d D . P B 1
H31A H 0.2872 -0.0010 0.2278 0.181 Uiso 0.728(13) 1 calc R U P B 1
H31B H 0.3794 -0.0267 0.2309 0.181 Uiso 0.728(13) 1 calc R U P B 1
H31C H 0.3467 -0.0274 0.2797 0.181 Uiso 0.728(13) 1 calc R U P B 1
C32A C 0.319(3) 0.103(2) 0.2849(17) 0.164(18) Uiso 0.728(13) 1 d D . P B 1
H32A H 0.2629 0.1027 0.2626 0.246 Uiso 0.728(13) 1 calc R U P B 1
H32B H 0.3202 0.0791 0.3159 0.246 Uiso 0.728(13) 1 calc R U P B 1
H32C H 0.3375 0.1512 0.2924 0.246 Uiso 0.728(13) 1 calc R U P B 1
C33A C 0.462(2) 0.067(2) 0.2918(15) 0.139(14) Uiso 0.728(13) 1 d D . P B 1
H33A H 0.4968 0.0436 0.2740 0.208 Uiso 0.728(13) 1 calc R U P B 1
H33B H 0.4813 0.1149 0.2993 0.208 Uiso 0.728(13) 1 calc R U P B 1
H33C H 0.4641 0.0427 0.3228 0.208 Uiso 0.728(13) 1 calc R U P B 1
O8A O 0.3975(9) 0.0781(8) 0.1793(5) 0.052(4) Uiso 0.728(13) 1 d D . P B 1
C29B C 0.338(4) 0.111(3) 0.2050(16) 0.050(5) Uiso 0.272(13) 1 d D . P B 2
C30B C 0.343(4) 0.065(3) 0.253(2) 0.068(7) Uiso 0.272(13) 1 d D . P B 2
C31B C 0.255(4) 0.065(5) 0.250(4) 0.121(13) Uiso 0.272(13) 1 d D . P B 2
H31D H 0.2363 0.1133 0.2513 0.181 Uiso 0.272(13) 1 calc R U P B 2
H31E H 0.2235 0.0447 0.2179 0.181 Uiso 0.272(13) 1 calc R U P B 2
H31F H 0.2450 0.0388 0.2773 0.181 Uiso 0.272(13) 1 calc R U P B 2
C32B C 0.375(7) -0.005(4) 0.250(7) 0.164(18) Uiso 0.272(13) 1 d D . P B 2
H32D H 0.4345 -0.0029 0.2523 0.246 Uiso 0.272(13) 1 calc R U P B 2
H32E H 0.3669 -0.0328 0.2779 0.246 Uiso 0.272(13) 1 calc R U P B 2
H32F H 0.3454 -0.0269 0.2185 0.246 Uiso 0.272(13) 1 calc R U P B 2
C33B C 0.395(7) 0.102(6) 0.296(3) 0.139(14) Uiso 0.272(13) 1 d D . P B 2
H33D H 0.4530 0.0996 0.2952 0.208 Uiso 0.272(13) 1 calc R U P B 2
H33E H 0.3773 0.1509 0.2939 0.208 Uiso 0.272(13) 1 calc R U P B 2
H33F H 0.3883 0.0815 0.3264 0.208 Uiso 0.272(13) 1 calc R U P B 2
O8B O 0.325(2) 0.069(2) 0.1704(9) 0.052(4) Uiso 0.272(13) 1 d D . P B 2
C34 C 0.2469(15) -0.0369(11) 0.1178(7) 0.073(6) Uani 1 1 d . . . . .
C35 C 0.1903(13) -0.0942(12) 0.1254(8) 0.079(6) Uani 1 1 d . . . . .
C36 C 0.1491(18) -0.1272(16) 0.0731(9) 0.131(11) Uani 1 1 d . . . . .
H36A H 0.1119 -0.1647 0.0768 0.197 Uiso 1 1 calc R U . . .
H36B H 0.1173 -0.0917 0.0508 0.197 Uiso 1 1 calc R U . . .
H36C H 0.1925 -0.1456 0.0591 0.197 Uiso 1 1 calc R U . . .
C37 C 0.2428(15) -0.1510(13) 0.1586(9) 0.104(8) Uani 1 1 d . . . . .
H37A H 0.2062 -0.1884 0.1636 0.156 Uiso 1 1 calc R U . . .
H37B H 0.2833 -0.1696 0.1423 0.156 Uiso 1 1 calc R U . . .
H37C H 0.2721 -0.1311 0.1909 0.156 Uiso 1 1 calc R U . . .
C38 C 0.1252(14) -0.0666(13) 0.1501(9) 0.099(8) Uani 1 1 d . . . . .
H38A H 0.0892 -0.1047 0.1546 0.149 Uiso 1 1 calc R U . . .
H38B H 0.1532 -0.0466 0.1825 0.149 Uiso 1 1 calc R U . . .
H38C H 0.0915 -0.0310 0.1288 0.149 Uiso 1 1 calc R U . . .
C39 C 0.2104(10) 0.0967(10) -0.0073(7) 0.056(4) Uani 1 1 d . . . . .
C40 C 0.1302(12) 0.0703(11) -0.0458(9) 0.081(6) Uani 1 1 d D . . . .
C41A C 0.149(3) 0.005(2) -0.0701(16) 0.105(12) Uiso 0.63(3) 1 d D . P C 1
H41A H 0.1946 0.0131 -0.0850 0.158 Uiso 0.63(3) 1 calc R U P C 1
H41B H 0.1645 -0.0319 -0.0450 0.158 Uiso 0.63(3) 1 calc R U P C 1
H41C H 0.0993 -0.0096 -0.0961 0.158 Uiso 0.63(3) 1 calc R U P C 1
C42A C 0.063(2) 0.076(2) -0.0190(14) 0.105(11) Uiso 0.63(3) 1 d D . P C 1
H42A H 0.0618 0.1235 -0.0063 0.158 Uiso 0.63(3) 1 calc R U P C 1
H42B H 0.0085 0.0658 -0.0422 0.158 Uiso 0.63(3) 1 calc R U P C 1
H42C H 0.0738 0.0435 0.0088 0.158 Uiso 0.63(3) 1 calc R U P C 1
C43A C 0.100(3) 0.1211(18) -0.0895(12) 0.082(9) Uiso 0.63(3) 1 d D . P C 1
H43A H 0.0860 0.1656 -0.0769 0.123 Uiso 0.63(3) 1 calc R U P C 1
H43B H 0.1434 0.1278 -0.1063 0.123 Uiso 0.63(3) 1 calc R U P C 1
H43C H 0.0500 0.1021 -0.1132 0.123 Uiso 0.63(3) 1 calc R U P C 1
C41B C 0.167(5) 0.031(4) -0.082(2) 0.105(12) Uiso 0.37(3) 1 d D . P C 2
H41D H 0.1935 0.0638 -0.0999 0.158 Uiso 0.37(3) 1 calc R U P C 2
H41E H 0.2075 -0.0026 -0.0643 0.158 Uiso 0.37(3) 1 calc R U P C 2
H41F H 0.1219 0.0068 -0.1067 0.158 Uiso 0.37(3) 1 calc R U P C 2
C42B C 0.090(4) 0.016(3) -0.021(2) 0.105(11) Uiso 0.37(3) 1 d D . P C 2
H42D H 0.0656 0.0377 0.0030 0.158 Uiso 0.37(3) 1 calc R U P C 2
H42E H 0.0471 -0.0083 -0.0465 0.158 Uiso 0.37(3) 1 calc R U P C 2
H42F H 0.1327 -0.0176 -0.0041 0.158 Uiso 0.37(3) 1 calc R U P C 2
C43B C 0.086(4) 0.132(3) -0.077(2) 0.082(9) Uiso 0.37(3) 1 d D . P C 2
H43D H 0.1267 0.1590 -0.0888 0.123 Uiso 0.37(3) 1 calc R U P C 2
H43E H 0.0434 0.1141 -0.1063 0.123 Uiso 0.37(3) 1 calc R U P C 2
H43F H 0.0599 0.1609 -0.0573 0.123 Uiso 0.37(3) 1 calc R U P C 2
C44 C 0.1557(9) 0.3311(8) -0.0298(6) 0.047(4) Uani 1 1 d . . . . .
C45 C 0.0624(10) 0.3457(10) -0.0339(6) 0.062(5) Uani 1 1 d D . . . .
C46A C 0.026(2) 0.2882(19) -0.0101(15) 0.070(8) Uiso 0.55(4) 1 d D . P D 1
H46A H 0.0273 0.2450 -0.0282 0.105 Uiso 0.55(4) 1 calc R U P D 1
H46B H 0.0589 0.2826 0.0246 0.105 Uiso 0.55(4) 1 calc R U P D 1
H46C H -0.0314 0.2995 -0.0111 0.105 Uiso 0.55(4) 1 calc R U P D 1
C47A C 0.013(2) 0.352(3) -0.0889(10) 0.079(8) Uiso 0.55(4) 1 d D . P D 1
H47A H 0.0121 0.3066 -0.1052 0.118 Uiso 0.55(4) 1 calc R U P D 1
H47B H -0.0442 0.3660 -0.0911 0.118 Uiso 0.55(4) 1 calc R U P D 1
H47C H 0.0392 0.3860 -0.1055 0.118 Uiso 0.55(4) 1 calc R U P D 1
C48A C 0.064(3) 0.4140(18) -0.0090(19) 0.088(10) Uiso 0.55(4) 1 d D . P D 1
H48A H 0.0880 0.4488 -0.0264 0.131 Uiso 0.55(4) 1 calc R U P D 1
H48B H 0.0068 0.4276 -0.0100 0.131 Uiso 0.55(4) 1 calc R U P D 1
H48C H 0.0971 0.4107 0.0257 0.131 Uiso 0.55(4) 1 calc R U P D 1
C46B C 0.030(3) 0.307(3) 0.0034(17) 0.070(8) Uiso 0.45(4) 1 d D . P D 2
H46D H 0.0408 0.2573 0.0011 0.105 Uiso 0.45(4) 1 calc R U P D 2
H46E H 0.0577 0.3233 0.0370 0.105 Uiso 0.45(4) 1 calc R U P D 2
H46F H -0.0302 0.3144 -0.0035 0.105 Uiso 0.45(4) 1 calc R U P D 2
C47B C 0.015(3) 0.316(3) -0.0853(13) 0.079(8) Uiso 0.45(4) 1 d D . P D 2
H47D H 0.0194 0.2650 -0.0844 0.118 Uiso 0.45(4) 1 calc R U P D 2
H47E H -0.0435 0.3292 -0.0931 0.118 Uiso 0.45(4) 1 calc R U P D 2
H47F H 0.0396 0.3337 -0.1109 0.118 Uiso 0.45(4) 1 calc R U P D 2
C48B C 0.054(3) 0.4220(16) -0.038(2) 0.088(10) Uiso 0.45(4) 1 d D . P D 2
H48D H 0.0780 0.4388 -0.0639 0.131 Uiso 0.45(4) 1 calc R U P D 2
H48E H -0.0055 0.4343 -0.0465 0.131 Uiso 0.45(4) 1 calc R U P D 2
H48F H 0.0823 0.4432 -0.0059 0.131 Uiso 0.45(4) 1 calc R U P D 2
C49 C 0.5365(11) 0.2166(10) 0.1987(6) 0.065(5) Uani 1 1 d . . . . .
H49A H 0.5719 0.2573 0.2092 0.098 Uiso 1 1 calc R U . . .
H49B H 0.5711 0.1765 0.1963 0.098 Uiso 1 1 calc R U . . .
H49C H 0.5055 0.2071 0.2232 0.098 Uiso 1 1 calc R U . . .
C50 C 0.5273(9) 0.4506(9) 0.1845(5) 0.048(4) Uani 1 1 d . . . . .
C51 C 0.5427(12) 0.4817(10) 0.2370(5) 0.062(5) Uani 1 1 d D . . . .
C52A C 0.6155(19) 0.5282(18) 0.2475(13) 0.057(6) Uiso 0.58(5) 1 d D . P E 1
H52A H 0.6027 0.5686 0.2255 0.085 Uiso 0.58(5) 1 calc R U P E 1
H52B H 0.6288 0.5435 0.2823 0.085 Uiso 0.58(5) 1 calc R U P E 1
H52C H 0.6631 0.5035 0.2417 0.085 Uiso 0.58(5) 1 calc R U P E 1
C53A C 0.460(2) 0.504(3) 0.244(2) 0.109(12) Uiso 0.58(5) 1 d D . P E 1
H53A H 0.4195 0.4664 0.2353 0.163 Uiso 0.58(5) 1 calc R U P E 1
H53B H 0.4669 0.5171 0.2793 0.163 Uiso 0.58(5) 1 calc R U P E 1
H53C H 0.4387 0.5446 0.2230 0.163 Uiso 0.58(5) 1 calc R U P E 1
C54A C 0.578(3) 0.4271(15) 0.2742(11) 0.058(7) Uiso 0.58(5) 1 d D . P E 1
H54A H 0.5367 0.3906 0.2723 0.087 Uiso 0.58(5) 1 calc R U P E 1
H54B H 0.6277 0.4074 0.2671 0.087 Uiso 0.58(5) 1 calc R U P E 1
H54C H 0.5933 0.4474 0.3076 0.087 Uiso 0.58(5) 1 calc R U P E 1
C52B C 0.592(3) 0.5465(19) 0.2436(18) 0.057(6) Uiso 0.42(5) 1 d D . P E 2
H52D H 0.5821 0.5702 0.2115 0.085 Uiso 0.42(5) 1 calc R U P E 2
H52E H 0.5746 0.5766 0.2673 0.085 Uiso 0.42(5) 1 calc R U P E 2
H52F H 0.6509 0.5355 0.2565 0.085 Uiso 0.42(5) 1 calc R U P E 2
C53B C 0.458(3) 0.517(4) 0.230(3) 0.109(12) Uiso 0.42(5) 1 d D . P E 2
H53D H 0.4499 0.5519 0.2034 0.163 Uiso 0.42(5) 1 calc R U P E 2
H53E H 0.4137 0.4828 0.2213 0.163 Uiso 0.42(5) 1 calc R U P E 2
H53F H 0.4569 0.5404 0.2612 0.163 Uiso 0.42(5) 1 calc R U P E 2
C54B C 0.542(4) 0.434(2) 0.2775(13) 0.058(7) Uiso 0.42(5) 1 d D . P E 2
H54D H 0.5056 0.3945 0.2643 0.087 Uiso 0.42(5) 1 calc R U P E 2
H54E H 0.5990 0.4164 0.2922 0.087 Uiso 0.42(5) 1 calc R U P E 2
H54F H 0.5227 0.4575 0.3030 0.087 Uiso 0.42(5) 1 calc R U P E 2
C55 C 0.3642(8) 0.5936(7) 0.0590(5) 0.038(3) Uani 1 1 d . . . . .
C56 C 0.2775(9) 0.6214(9) 0.0523(6) 0.054(4) Uani 1 1 d D . . . .
C57A C 0.223(2) 0.5593(16) 0.0571(14) 0.081(8) Uiso 0.60(2) 1 d D . P F 1
H57A H 0.2471 0.5363 0.0891 0.121 Uiso 0.60(2) 1 calc R U P F 1
H57B H 0.1670 0.5753 0.0554 0.121 Uiso 0.60(2) 1 calc R U P F 1
H57C H 0.2212 0.5267 0.0299 0.121 Uiso 0.60(2) 1 calc R U P F 1
C58A C 0.277(2) 0.670(2) 0.0963(13) 0.096(10) Uiso 0.60(2) 1 d D . P F 1
H58A H 0.2992 0.6452 0.1278 0.144 Uiso 0.60(2) 1 calc R U P F 1
H58B H 0.3110 0.7107 0.0953 0.144 Uiso 0.60(2) 1 calc R U P F 1
H58C H 0.2196 0.6844 0.0937 0.144 Uiso 0.60(2) 1 calc R U P F 1
C59A C 0.244(3) 0.657(2) 0.0051(13) 0.097(11) Uiso 0.60(2) 1 d D . P F 1
H59A H 0.1881 0.6739 0.0030 0.146 Uiso 0.60(2) 1 calc R U P F 1
H59B H 0.2802 0.6966 0.0030 0.146 Uiso 0.60(2) 1 calc R U P F 1
H59C H 0.2422 0.6253 -0.0225 0.146 Uiso 0.60(2) 1 calc R U P F 1
C57B C 0.223(3) 0.566(2) 0.0189(19) 0.081(8) Uiso 0.40(2) 1 d D . P F 2
H57D H 0.2299 0.5216 0.0366 0.121 Uiso 0.40(2) 1 calc R U P F 2
H57E H 0.1645 0.5801 0.0109 0.121 Uiso 0.40(2) 1 calc R U P F 2
H57F H 0.2398 0.5610 -0.0119 0.121 Uiso 0.40(2) 1 calc R U P F 2
C58B C 0.243(3) 0.609(3) 0.0978(17) 0.096(10) Uiso 0.40(2) 1 d D . P F 2
H58D H 0.2631 0.5642 0.1130 0.144 Uiso 0.40(2) 1 calc R U P F 2
H58E H 0.2627 0.6459 0.1223 0.144 Uiso 0.40(2) 1 calc R U P F 2
H58F H 0.1824 0.6090 0.0871 0.144 Uiso 0.40(2) 1 calc R U P F 2
C59B C 0.260(4) 0.683(3) 0.021(2) 0.097(11) Uiso 0.40(2) 1 d D . P F 2
H59D H 0.2033 0.6986 0.0180 0.146 Uiso 0.40(2) 1 calc R U P F 2
H59E H 0.2994 0.7197 0.0362 0.146 Uiso 0.40(2) 1 calc R U P F 2
H59F H 0.2664 0.6720 -0.0120 0.146 Uiso 0.40(2) 1 calc R U P F 2
C60 C 0.037(4) 0.844(3) 0.8835(18) 0.24(2) Uani 1 1 d D U . . .
C61 C 0.069(3) 0.808(3) 0.9315(16) 0.23(2) Uani 1 1 d D U . . .
H61A H 0.0286 0.8117 0.9510 0.342 Uiso 1 1 calc R U . . .
H61B H 0.1216 0.8293 0.9500 0.342 Uiso 1 1 calc R U . . .
H61C H 0.0785 0.7591 0.9254 0.342 Uiso 1 1 calc R U . . .
C62 C 0.998(6) 0.651(4) 0.869(4) 0.48(5) Uani 1 1 d D U . . .
H62A H 1.0062 0.6834 0.8974 0.718 Uiso 1 1 calc R U . . .
H62B H 0.9380 0.6444 0.8544 0.718 Uiso 1 1 calc R U . . .
H62C H 1.0225 0.6708 0.8441 0.718 Uiso 1 1 calc R U . . .
C63 C 0.953(4) 0.755(3) 0.728(2) 0.31(3) Uiso 1 1 d D . . . .
H63A H 0.9081 0.7850 0.7330 0.462 Uiso 1 1 calc R U . . .
H63B H 0.9349 0.7342 0.6948 0.462 Uiso 1 1 calc R U . . .
H63C H 1.0026 0.7834 0.7305 0.462 Uiso 1 1 calc R U . . .
O1 O 0.4766(6) 0.2301(6) 0.1488(3) 0.048(3) Uani 1 1 d . . . . .
O2 O 0.4050(6) 0.1394(5) 0.0497(3) 0.039(2) Uani 1 1 d . . . . .
O3 O 0.4687(5) 0.2693(4) 0.0529(3) 0.032(2) Uani 1 1 d . . . . .
O4 O 0.3512(6) 0.3135(5) 0.1011(3) 0.042(2) Uani 1 1 d . . . . .
O5 O 0.2890(6) 0.1797(5) 0.0970(4) 0.046(2) Uani 1 1 d . . . . .
O7 O 0.3579(7) 0.1703(7) 0.2095(4) 0.061(3) Uani 1 1 d . . . . .
O9 O 0.4629(8) 0.0168(6) 0.1060(4) 0.070(3) Uani 1 1 d . . . . .
O10 O 0.5624(6) 0.0946(5) 0.1280(3) 0.049(3) Uani 1 1 d . . . . .
O11 O 0.6322(6) 0.2233(5) 0.1244(3) 0.043(2) Uani 1 1 d . . . . .
O12 O 0.6052(6) 0.3357(5) 0.1292(3) 0.039(2) Uani 1 1 d . . . . .
O13 O 0.3523(5) 0.3713(5) 0.0051(3) 0.034(2) Uani 1 1 d . . . . .
O14 O 0.4476(5) 0.4148(5) 0.0707(3) 0.037(2) Uani 1 1 d . . . . .
O15 O 0.4899(6) 0.3932(5) 0.1754(3) 0.046(2) Uani 1 1 d . . . . .
O16 O 0.5541(6) 0.4848(5) 0.1531(3) 0.046(2) Uani 1 1 d . . . . .
O18 O 0.4044(6) 0.5684(6) 0.1012(4) 0.053(3) Uani 1 1 d . . . . .
O19 O 0.3974(6) 0.5938(5) 0.0239(3) 0.041(2) Uani 1 1 d . . . . .
O20 O 0.4333(5) 0.4610(5) -0.0020(3) 0.034(2) Uani 1 1 d . . . . .
O21 O 0.4102(6) 0.3817(5) -0.0905(3) 0.039(2) Uani 1 1 d . . . . .
O23 O 0.1844(6) 0.3526(6) -0.0636(4) 0.050(3) Uani 1 1 d . . . . .
O24 O 0.2274(9) 0.0281(7) 0.1234(5) 0.080(4) Uani 1 1 d . . . . .
O25 O 0.3094(8) -0.0488(7) 0.1049(5) 0.077(4) Uani 1 1 d . . . . .
O26 O 0.2483(7) 0.0544(7) 0.0242(5) 0.067(3) Uani 1 1 d . . . . .
O27 O 0.2320(7) 0.1564(6) -0.0111(4) 0.053(3) Uani 1 1 d . . . . .
O28 O 0.1971(5) 0.2988(5) 0.0095(4) 0.044(2) Uani 1 1 d . . . . .
O29 O 0.3246(5) 0.2563(5) -0.0528(3) 0.034(2) Uani 1 1 d . . . . .
O30 O 0.6515(8) 0.1487(7) -0.0495(5) 0.074(4) Uani 1 1 d . . . . .
H30 H 0.6682 0.1275 -0.0712 0.111 Uiso 1 1 calc R U . . .
O31 O 0.972(3) 0.700(3) 0.767(2) 0.36(2) Uiso 1 1 d D . . . .
H31 H 0.9738 0.7174 0.7945 0.544 Uiso 1 1 calc R U . . .
O32 O 1.037(5) 0.584(4) 0.887(3) 0.53(5) Uani 1 1 d D U . . .
H32 H 1.0815 0.5912 0.9093 0.795 Uiso 1 1 calc R U . . .
Ni1 Ni 0.51768(10) 0.18247(9) 0.09107(6) 0.0357(4) Uani 1 1 d . . . . .
Ni2 Ni 0.35770(12) 0.24059(10) 0.15526(6) 0.0432(5) Uani 1 1 d . . . . .
Ni3 Ni 0.47703(10) 0.32886(9) 0.11480(6) 0.0366(4) Uani 1 1 d . . . . .
Ni4 Ni 0.30336(10) 0.35817(9) -0.07038(6) 0.0360(4) Uani 1 1 d . . . . .
Dy1 Dy 0.34463(5) 0.07097(5) 0.09672(3) 0.0619(3) Uani 1 1 d D . . . .
Dy2 Dy 0.32449(4) 0.24510(4) 0.02761(2) 0.03678(18) Uani 1 1 d . . . . .
Dy3 Dy 0.51445(4) 0.52319(3) 0.07095(2) 0.03193(17) Uani 1 1 d . . . . .
N1 N 0.2424(9) 0.2776(7) 0.1569(5) 0.055(3) Uani 1 1 d . . . . .
N2 N 0.5537(7) 0.1588(6) 0.0256(4) 0.042(3) Uani 1 1 d . . . . .
N3 N 0.2628(7) 0.3239(6) -0.1425(4) 0.043(3) Uani 1 1 d . . . . .
N4 N 0.005(4) 0.865(3) 0.8424(17) 0.31(2) Uani 1 1 d D U . . .
O17 O 0.6298(5) 0.4437(5) 0.0745(3) 0.033(2) Uani 1 1 d . . . . .
H1C H 0.6181 0.4378 0.0432 0.050 Uiso 1 1 d R U . . .
H2D H 0.6041 0.4128 0.0862 0.050 Uiso 1 1 d R U . . .
O22 O 0.2526(6) 0.4555(5) -0.1038(4) 0.046(2) Uani 1 1 d D . . . .
O6 O 0.3965(7) 0.3130(6) 0.2150(4) 0.057(3) Uani 1 1 d D . . . .
H1E H 0.270(10) 0.494(4) -0.092(6) 0.069 Uiso 1 1 d D U . . .
H1F H 0.416(10) 0.351(5) 0.208(6) 0.069 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O13 1.259(15) . ?
C1 O20 1.283(15) . ?
C1 O14 1.300(14) . ?
C1 Dy3 2.833(13) . ?
C2 O3 1.456(15) . ?
C2 C3 1.476(18) . ?
C2A O29 1.429(18) . ?
C2A C18 1.508(19) . ?
C3 N2 1.502(16) . ?
C4 N2 1.488(18) . ?
C4 C5 1.54(2) . ?
C5 O30 1.384(18) . ?
C6 N2 1.458(18) . ?
C6 C7 1.541(19) . ?
C7 O2 1.437(16) . ?
C8 O5 1.457(18) . ?
C8 C9 1.51(2) . ?
C9 N1 1.47(2) . ?
C10 N1 1.47(2) . ?
C10 C11 1.51(2) . ?
C11 O6 1.435(19) . ?
C12 N1 1.51(2) . ?
C12 C13 1.53(2) . ?
C13 O4 1.448(17) . ?
C14 O22 1.451(17) . ?
C14 C15 1.49(2) . ?
C15 N3 1.469(18) . ?
C16 O21 1.423(16) . ?
C16 C17 1.55(2) . ?
C17 N3 1.49(2) . ?
C18 N3 1.481(18) . ?
C19 O12 1.246(18) . ?
C19 O11 1.259(18) . ?
C19 C20 1.56(2) . ?
C20 C21B 1.48(3) . ?
C20 C23B 1.48(3) . ?
C20 C23A 1.48(3) . ?
C20 C22A 1.49(3) . ?
C20 C21A 1.50(3) . ?
C20 C22B 1.50(3) . ?
C24 O10 1.245(17) . ?
C24 O9 1.250(19) . ?
C24 C25 1.52(2) . ?
C25 C28 1.50(2) . ?
C25 C27 1.51(3) . ?
C25 C26 1.52(3) . ?
C29A O7 1.21(2) . ?
C29A O8A 1.23(2) . ?
C29A C30A 1.58(3) . ?
C30A C33A 1.46(2) . ?
C30A C32A 1.47(2) . ?
C30A C31A 1.47(2) . ?
O8A Dy1 2.236(13) . ?
C29B O7 1.20(5) . ?
C29B O8B 1.22(3) . ?
C29B C30B 1.58(3) . ?
C30B C31B 1.45(2) . ?
C30B C32B 1.46(2) . ?
C30B C33B 1.47(2) . ?
O8B Dy1 2.17(2) . ?
C34 O25 1.22(2) . ?
C34 O24 1.32(2) . ?
C34 C35 1.51(3) . ?
C34 Dy1 2.808(19) . ?
C35 C38 1.53(3) . ?
C35 C37 1.55(3) . ?
C35 C36 1.57(3) . ?
C39 O27 1.222(19) . ?
C39 O26 1.24(2) . ?
C39 C40 1.56(2) . ?
C40 C42B 1.51(4) . ?
C40 C41A 1.51(3) . ?
C40 C42A 1.52(3) . ?
C40 C41B 1.53(4) . ?
C40 C43A 1.54(3) . ?
C40 C43B 1.54(3) . ?
C44 O23 1.241(18) . ?
C44 O28 1.286(17) . ?
C44 C45 1.56(2) . ?
C45 C48B 1.48(3) . ?
C45 C48A 1.49(3) . ?
C45 C46B 1.50(3) . ?
C45 C46A 1.50(3) . ?
C45 C47A 1.54(3) . ?
C45 C47B 1.55(3) . ?
C49 O1 1.499(18) . ?
C50 O15 1.265(18) . ?
C50 O16 1.273(17) . ?
C50 C51 1.538(19) . ?
C51 C54B 1.47(3) . ?
C51 C52A 1.48(2) . ?
C51 C52B 1.48(3) . ?
C51 C54A 1.48(3) . ?
C51 C53A 1.52(3) . ?
C51 C53B 1.54(3) . ?
C55 O19 1.250(15) . ?
C55 O18 1.282(16) . ?
C55 C56 1.51(2) . ?
C55 Dy3 2.796(14) . ?
C56 C59B 1.46(3) . ?
C56 C59A 1.46(3) . ?
C56 C57A 1.53(3) . ?
C56 C57B 1.54(3) . ?
C56 C58A 1.55(3) . ?
C56 C58B 1.55(3) . ?
C60 N4 1.198(17) . ?
C60 C61 1.473(17) . ?
C62 O32 1.477(14) . ?
C63 O31 1.491(14) . ?
O1 Ni2 2.055(10) . ?
O1 Ni1 2.126(10) . ?
O1 Ni3 2.132(10) . ?
O2 Ni1 2.095(9) . ?
O2 Dy1 2.283(9) . ?
O2 Dy2 2.431(9) . ?
O3 Ni1 2.035(8) . ?
O3 Ni3 2.049(9) . ?
O3 Dy2 2.367(8) . ?
O4 Ni2 2.047(9) . ?
O4 Ni3 2.055(9) . ?
O4 Dy2 2.378(10) . ?
O5 Ni2 2.081(10) . ?
O5 Dy1 2.299(11) . ?
O5 Dy2 2.514(9) . ?
O7 Ni2 2.032(11) . ?
O9 Dy1 2.190(13) . ?
O10 Ni1 2.021(10) . ?
O11 Ni1 2.045(10) . ?
O12 Ni3 2.074(9) . ?
O13 Ni4 2.057(8) . ?
O13 Dy2 2.591(9) . ?
O14 Ni3 2.045(9) . ?
O14 Dy3 2.374(9) . ?
O15 Ni3 2.063(10) . ?
O16 Dy3 2.328(8) . ?
O18 Dy3 2.389(9) . ?
O19 Dy3 2.453(9) . ?
O20 Dy3 2.340(8) 3_665 ?
O20 Dy3 2.434(8) . ?
O21 Ni4 2.064(9) . ?
O21 Dy3 2.210(9) 3_665 ?
O23 Ni4 2.051(10) . ?
O24 Dy1 2.424(14) . ?
O25 Dy1 2.414(14) . ?
O26 Dy1 2.239(12) . ?
O27 Dy2 2.363(11) . ?
O28 Dy2 2.299(9) . ?
O29 Ni4 2.037(9) . ?
O29 Dy2 2.256(8) . ?
Ni1 N2 2.124(12) . ?
Ni1 Dy2 3.4529(19) . ?
Ni2 N1 2.068(13) . ?
Ni2 O6 2.136(11) . ?
Ni2 Dy2 3.4538(19) . ?
Ni3 Dy2 3.4157(19) . ?
Ni4 N3 2.052(11) . ?
Ni4 O22 2.168(10) . ?
Ni4 Dy2 3.4422(18) . ?
Dy1 Dy2 3.8468(14) . ?
Dy3 O21 2.210(9) 3_665 ?
Dy3 O20 2.340(8) 3_665 ?
Dy3 O17 2.447(8) . ?
Dy3 Dy3 3.9594(13) 3_665 ?

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
O13 C1 O20 123.9(11) . . ?
O13 C1 O14 121.9(12) . . ?
O20 C1 O14 114.2(11) . . ?
O13 C1 Dy3 169.9(9) . . ?
O20 C1 Dy3 59.0(6) . . ?
O14 C1 Dy3 56.4(6) . . ?
O3 C2 C3 107.3(10) . . ?
O29 C2A C18 111.6(13) . . ?
C2 C3 N2 113.4(11) . . ?
N2 C4 C5 115.4(12) . . ?
O30 C5 C4 111.0(12) . . ?
N2 C6 C7 111.8(12) . . ?
O2 C7 C6 112.4(11) . . ?
O5 C8 C9 113.0(13) . . ?
N1 C9 C8 110.4(13) . . ?
N1 C10 C11 110.2(14) . . ?
O6 C11 C10 109.5(14) . . ?
N1 C12 C13 113.0(13) . . ?
O4 C13 C12 109.4(12) . . ?
O22 C14 C15 109.7(13) . . ?
N3 C15 C14 111.3(12) . . ?
O21 C16 C17 108.2(13) . . ?
N3 C17 C16 112.0(11) . . ?
N3 C18 C2A 110.3(11) . . ?
O12 C19 O11 125.9(13) . . ?
O12 C19 C20 119.4(14) . . ?
O11 C19 C20 114.7(14) . . ?
C21B C20 C23B 123(3) . . ?
C23A C20 C22A 112(2) . . ?
C23A C20 C21A 110(2) . . ?
C22A C20 C21A 107(2) . . ?
C21B C20 C22B 99(3) . . ?
C23B C20 C22B 103(3) . . ?
C21B C20 C19 109(2) . . ?
C23B C20 C19 113(2) . . ?
C23A C20 C19 108.5(18) . . ?
C22A C20 C19 107.5(16) . . ?
C21A C20 C19 111.9(18) . . ?
C22B C20 C19 109(2) . . ?
O10 C24 O9 123.9(15) . . ?
O10 C24 C25 116.6(15) . . ?
O9 C24 C25 119.4(14) . . ?
C28 C25 C27 107.9(18) . . ?
C28 C25 C26 110.6(18) . . ?
C27 C25 C26 107.5(17) . . ?
C28 C25 C24 110.4(15) . . ?
C27 C25 C24 108.4(14) . . ?
C26 C25 C24 111.9(17) . . ?
O7 C29A O8A 124(2) . . ?
O7 C29A C30A 118.5(18) . . ?
O8A C29A C30A 117(2) . . ?
C33A C30A C32A 112(3) . . ?
C33A C30A C31A 110(3) . . ?
C32A C30A C31A 107(2) . . ?
C33A C30A C29A 105(2) . . ?
C32A C30A C29A 109(3) . . ?
C31A C30A C29A 112(3) . . ?
C29A O8A Dy1 134.2(14) . . ?
O7 C29B O8B 134(5) . . ?
O7 C29B C30B 120(4) . . ?
O8B C29B C30B 105(4) . . ?
C31B C30B C32B 113(3) . . ?
C31B C30B C33B 114(8) . . ?
C32B C30B C33B 111(9) . . ?
C31B C30B C29B 97(6) . . ?
C32B C30B C29B 115(8) . . ?
C33B C30B C29B 107(6) . . ?
C29B O8B Dy1 134(3) . . ?
O25 C34 O24 118.4(18) . . ?
O25 C34 C35 122(2) . . ?
O24 C34 C35 120(2) . . ?
O25 C34 Dy1 58.8(11) . . ?
O24 C34 Dy1 59.6(10) . . ?
C35 C34 Dy1 175.9(14) . . ?
C34 C35 C38 110.9(19) . . ?
C34 C35 C37 109.3(18) . . ?
C38 C35 C37 109.5(19) . . ?
C34 C35 C36 107.5(18) . . ?
C38 C35 C36 111.9(19) . . ?
C37 C35 C36 108(2) . . ?
O27 C39 O26 125.3(16) . . ?
O27 C39 C40 117.9(17) . . ?
O26 C39 C40 116.8(16) . . ?
C41A C40 C42A 124(3) . . ?
C42B C40 C41B 105(4) . . ?
C41A C40 C43A 104(3) . . ?
C42A C40 C43A 102(3) . . ?
C42B C40 C43B 127(4) . . ?
C41B C40 C43B 102(4) . . ?
C42B C40 C39 109(3) . . ?
C41A C40 C39 110(2) . . ?
C42A C40 C39 105(2) . . ?
C41B C40 C39 101(3) . . ?
C43A C40 C39 112(2) . . ?
C43B C40 C39 109(3) . . ?
O23 C44 O28 125.5(13) . . ?
O23 C44 C45 118.0(13) . . ?
O28 C44 C45 116.5(14) . . ?
C48B C45 C46B 120(3) . . ?
C48A C45 C46A 114(3) . . ?
C48A C45 C47A 109(3) . . ?
C46A C45 C47A 109(3) . . ?
C48B C45 C47B 107(3) . . ?
C46B C45 C47B 105(3) . . ?
C48B C45 C44 105(2) . . ?
C48A C45 C44 104(2) . . ?
C46B C45 C44 114(2) . . ?
C46A C45 C44 110(2) . . ?
C47A C45 C44 110(2) . . ?
C47B C45 C44 104(2) . . ?
O15 C50 O16 124.4(13) . . ?
O15 C50 C51 118.6(13) . . ?
O16 C50 C51 117.0(14) . . ?
C54B C51 C52B 124(3) . . ?
C52A C51 C54A 98(3) . . ?
C52A C51 C53A 122(3) . . ?
C54A C51 C53A 108(3) . . ?
C54B C51 C50 117(2) . . ?
C52A C51 C50 110.0(18) . . ?
C52B C51 C50 113(2) . . ?
C54A C51 C50 108.6(19) . . ?
C53A C51 C50 109(3) . . ?
C54B C51 C53B 101(4) . . ?
C52B C51 C53B 95(4) . . ?
C50 C51 C53B 98(4) . . ?
O19 C55 O18 119.1(13) . . ?
O19 C55 C56 121.2(13) . . ?
O18 C55 C56 119.7(12) . . ?
O19 C55 Dy3 61.2(7) . . ?
O18 C55 Dy3 58.4(7) . . ?
C56 C55 Dy3 171.7(10) . . ?
C59B C56 C55 113(3) . . ?
C59A C56 C55 113(2) . . ?
C59A C56 C57A 111(2) . . ?
C55 C56 C57A 106.4(18) . . ?
C59B C56 C57B 103(3) . . ?
C55 C56 C57B 103(2) . . ?
C59A C56 C58A 110(3) . . ?
C55 C56 C58A 109.4(18) . . ?
C57A C56 C58A 106(2) . . ?
C59B C56 C58B 124(4) . . ?
C55 C56 C58B 114(2) . . ?
C57B C56 C58B 96(3) . . ?
N4 C60 C61 171(7) . . ?
C49 O1 Ni2 110.7(9) . . ?
C49 O1 Ni1 110.9(9) . . ?
Ni2 O1 Ni1 129.0(4) . . ?
C49 O1 Ni3 119.2(9) . . ?
Ni2 O1 Ni3 94.1(4) . . ?
Ni1 O1 Ni3 90.5(4) . . ?
C7 O2 Ni1 110.8(8) . . ?
C7 O2 Dy1 109.9(8) . . ?
Ni1 O2 Dy1 112.7(4) . . ?
C7 O2 Dy2 114.7(7) . . ?
Ni1 O2 Dy2 99.2(4) . . ?
Dy1 O2 Dy2 109.3(4) . . ?
C2 O3 Ni1 107.4(8) . . ?
C2 O3 Ni3 122.8(7) . . ?
Ni1 O3 Ni3 95.5(3) . . ?
C2 O3 Dy2 122.3(7) . . ?
Ni1 O3 Dy2 103.1(4) . . ?
Ni3 O3 Dy2 101.1(3) . . ?
C13 O4 Ni2 107.9(8) . . ?
C13 O4 Ni3 120.7(9) . . ?
Ni2 O4 Ni3 96.7(4) . . ?
C13 O4 Dy2 124.0(8) . . ?
Ni2 O4 Dy2 102.4(4) . . ?
Ni3 O4 Dy2 100.6(4) . . ?
C8 O5 Ni2 108.8(9) . . ?
C8 O5 Dy1 118.2(9) . . ?
Ni2 O5 Dy1 112.4(4) . . ?
C8 O5 Dy2 112.4(8) . . ?
Ni2 O5 Dy2 97.0(4) . . ?
Dy1 O5 Dy2 106.0(4) . . ?
C29B O7 Ni2 128(2) . . ?
C29A O7 Ni2 129.6(13) . . ?
C24 O9 Dy1 129.3(12) . . ?
C24 O10 Ni1 134.6(10) . . ?
C19 O11 Ni1 129.6(9) . . ?
C19 O12 Ni3 123.2(10) . . ?
C1 O13 Ni4 122.9(8) . . ?
C1 O13 Dy2 133.5(8) . . ?
Ni4 O13 Dy2 94.9(3) . . ?
C1 O14 Ni3 125.2(8) . . ?
C1 O14 Dy3 96.5(7) . . ?
Ni3 O14 Dy3 132.7(4) . . ?
C50 O15 Ni3 128.9(9) . . ?
C50 O16 Dy3 141.7(9) . . ?
C55 O18 Dy3 94.4(8) . . ?
C55 O19 Dy3 92.2(8) . . ?
C1 O20 Dy3 142.6(8) . 3_665 ?
C1 O20 Dy3 94.2(7) . . ?
Dy3 O20 Dy3 112.1(3) 3_665 . ?
C16 O21 Ni4 106.3(7) . . ?
C16 O21 Dy3 126.8(8) . 3_665 ?
Ni4 O21 Dy3 126.4(4) . 3_665 ?
C44 O23 Ni4 132.3(9) . . ?
C34 O24 Dy1 92.4(12) . . ?
C34 O25 Dy1 95.6(12) . . ?
C39 O26 Dy1 130.5(11) . . ?
C39 O27 Dy2 144.8(11) . . ?
C44 O28 Dy2 131.1(9) . . ?
C2A O29 Ni4 110.0(8) . . ?
C2A O29 Dy2 134.6(8) . . ?
Ni4 O29 Dy2 106.5(4) . . ?
O10 Ni1 O3 178.0(4) . . ?
O10 Ni1 O11 85.5(4) . . ?
O3 Ni1 O11 96.6(4) . . ?
O10 Ni1 O2 95.7(4) . . ?
O3 Ni1 O2 82.3(3) . . ?
O11 Ni1 O2 173.5(4) . . ?
O10 Ni1 N2 96.1(4) . . ?
O3 Ni1 N2 84.0(4) . . ?
O11 Ni1 N2 91.4(4) . . ?
O2 Ni1 N2 82.2(4) . . ?
O10 Ni1 O1 97.4(4) . . ?
O3 Ni1 O1 82.7(4) . . ?
O11 Ni1 O1 86.8(4) . . ?
O2 Ni1 O1 99.3(4) . . ?
N2 Ni1 O1 166.2(4) . . ?
O10 Ni1 Dy2 136.1(3) . . ?
O3 Ni1 Dy2 41.9(2) . . ?
O11 Ni1 Dy2 136.7(3) . . ?
O2 Ni1 Dy2 44.0(3) . . ?
N2 Ni1 Dy2 94.5(3) . . ?
O1 Ni1 Dy2 77.7(2) . . ?
O7 Ni2 O4 176.7(4) . . ?
O7 Ni2 O1 101.2(4) . . ?
O4 Ni2 O1 82.0(4) . . ?
O7 Ni2 N1 91.6(5) . . ?
O4 Ni2 N1 85.2(5) . . ?
O1 Ni2 N1 165.0(5) . . ?
O7 Ni2 O5 95.3(4) . . ?
O4 Ni2 O5 84.5(4) . . ?
O1 Ni2 O5 102.6(4) . . ?
N1 Ni2 O5 83.9(5) . . ?
O7 Ni2 O6 85.3(5) . . ?
O4 Ni2 O6 94.0(4) . . ?
O1 Ni2 O6 92.1(4) . . ?
N1 Ni2 O6 81.0(5) . . ?
O5 Ni2 O6 164.8(4) . . ?
O7 Ni2 Dy2 138.8(4) . . ?
O4 Ni2 Dy2 42.3(3) . . ?
O1 Ni2 Dy2 78.5(2) . . ?
N1 Ni2 Dy2 97.2(4) . . ?
O5 Ni2 Dy2 46.3(3) . . ?
O6 Ni2 Dy2 135.8(3) . . ?
O14 Ni3 O3 89.9(3) . . ?
O14 Ni3 O4 86.5(4) . . ?
O3 Ni3 O4 86.0(4) . . ?
O14 Ni3 O15 87.7(4) . . ?
O3 Ni3 O15 176.4(4) . . ?
O4 Ni3 O15 96.4(4) . . ?
O14 Ni3 O12 97.5(4) . . ?
O3 Ni3 O12 91.6(4) . . ?
O4 Ni3 O12 175.3(4) . . ?
O15 Ni3 O12 86.1(4) . . ?
O14 Ni3 O1 164.8(4) . . ?
O3 Ni3 O1 82.2(3) . . ?
O4 Ni3 O1 80.0(4) . . ?
O15 Ni3 O1 100.7(4) . . ?
O12 Ni3 O1 95.7(4) . . ?
O14 Ni3 Dy2 86.8(2) . . ?
O3 Ni3 Dy2 42.9(2) . . ?
O4 Ni3 Dy2 43.2(3) . . ?
O15 Ni3 Dy2 139.5(3) . . ?
O12 Ni3 Dy2 134.4(3) . . ?
O1 Ni3 Dy2 78.5(2) . . ?
O29 Ni4 O23 92.1(4) . . ?
O29 Ni4 N3 85.0(4) . . ?
O23 Ni4 N3 90.2(4) . . ?
O29 Ni4 O13 83.0(3) . . ?
O23 Ni4 O13 92.1(4) . . ?
N3 Ni4 O13 167.9(4) . . ?
O29 Ni4 O21 99.9(4) . . ?
O23 Ni4 O21 165.8(4) . . ?
N3 Ni4 O21 83.3(4) . . ?
O13 Ni4 O21 96.8(3) . . ?
O29 Ni4 O22 164.7(4) . . ?
O23 Ni4 O22 79.0(4) . . ?
N3 Ni4 O22 82.6(4) . . ?
O13 Ni4 O22 109.5(4) . . ?
O21 Ni4 O22 87.6(4) . . ?
O29 Ni4 Dy2 38.9(2) . . ?
O23 Ni4 Dy2 77.6(3) . . ?
N3 Ni4 Dy2 120.6(3) . . ?
O13 Ni4 Dy2 48.6(3) . . ?
O21 Ni4 Dy2 116.5(3) . . ?
O22 Ni4 Dy2 146.7(3) . . ?
O8B Dy1 O9 104.4(10) . . ?
O9 Dy1 O8A 79.5(5) . . ?
O8B Dy1 O26 126.5(10) . . ?
O9 Dy1 O26 116.2(5) . . ?
O8A Dy1 O26 157.7(5) . . ?
O8B Dy1 O2 139.4(10) . . ?
O9 Dy1 O2 79.5(4) . . ?
O8A Dy1 O2 116.4(4) . . ?
O26 Dy1 O2 83.4(4) . . ?
O8B Dy1 O5 81.0(10) . . ?
O9 Dy1 O5 142.2(4) . . ?
O8A Dy1 O5 89.3(4) . . ?
O26 Dy1 O5 86.6(4) . . ?
O2 Dy1 O5 73.5(3) . . ?
O8B Dy1 O25 78.1(11) . . ?
O9 Dy1 O25 76.5(4) . . ?
O8A Dy1 O25 90.0(5) . . ?
O26 Dy1 O25 79.3(5) . . ?
O2 Dy1 O25 140.1(4) . . ?
O5 Dy1 O25 140.1(4) . . ?
O8B Dy1 O24 50.1(10) . . ?
O9 Dy1 O24 125.5(4) . . ?
O8A Dy1 O24 80.2(5) . . ?
O26 Dy1 O24 77.6(5) . . ?
O2 Dy1 O24 153.6(4) . . ?
O5 Dy1 O24 87.1(4) . . ?
O25 Dy1 O24 53.5(4) . . ?
O8B Dy1 C34 62.8(11) . . ?
O9 Dy1 C34 100.3(6) . . ?
O8A Dy1 C34 85.4(5) . . ?
O26 Dy1 C34 76.5(5) . . ?
O2 Dy1 C34 157.5(4) . . ?
O5 Dy1 C34 114.7(6) . . ?
O25 Dy1 C34 25.6(5) . . ?
O24 Dy1 C34 28.0(5) . . ?
O8B Dy1 Dy2 118.2(10) . . ?
O9 Dy1 Dy2 115.5(3) . . ?
O8A Dy1 Dy2 114.8(4) . . ?
O26 Dy1 Dy2 74.3(3) . . ?
O2 Dy1 Dy2 36.6(2) . . ?
O5 Dy1 Dy2 38.9(2) . . ?
O25 Dy1 Dy2 153.6(3) . . ?
O24 Dy1 Dy2 119.0(3) . . ?
C34 Dy1 Dy2 141.0(5) . . ?
O29 Dy2 O28 89.4(3) . . ?
O29 Dy2 O27 78.0(3) . . ?
O28 Dy2 O27 77.0(4) . . ?
O29 Dy2 O3 90.1(3) . . ?
O28 Dy2 O3 141.7(3) . . ?
O27 Dy2 O3 140.0(3) . . ?
O29 Dy2 O4 139.0(3) . . ?
O28 Dy2 O4 83.4(3) . . ?
O27 Dy2 O4 138.0(3) . . ?
O3 Dy2 O4 72.3(3) . . ?
O29 Dy2 O2 100.5(3) . . ?
O28 Dy2 O2 148.3(3) . . ?
O27 Dy2 O2 75.8(3) . . ?
O3 Dy2 O2 69.0(3) . . ?
O4 Dy2 O2 106.7(3) . . ?
O29 Dy2 O5 151.5(3) . . ?
O28 Dy2 O5 89.9(3) . . ?
O27 Dy2 O5 74.0(3) . . ?
O3 Dy2 O5 107.7(3) . . ?
O4 Dy2 O5 69.1(3) . . ?
O2 Dy2 O5 67.3(3) . . ?
O29 Dy2 O13 67.7(3) . . ?
O28 Dy2 O13 74.8(3) . . ?
O27 Dy2 O13 135.2(3) . . ?
O3 Dy2 O13 69.6(3) . . ?
O4 Dy2 O13 71.5(3) . . ?
O2 Dy2 O13 136.7(3) . . ?
O5 Dy2 O13 139.0(3) . . ?
O29 Dy2 Ni3 117.5(2) . . ?
O28 Dy2 Ni3 114.2(3) . . ?
O27 Dy2 Ni3 159.7(3) . . ?
O3 Dy2 Ni3 36.1(2) . . ?
O4 Dy2 Ni3 36.3(2) . . ?
O2 Dy2 Ni3 87.9(2) . . ?
O5 Dy2 Ni3 88.7(2) . . ?
O13 Dy2 Ni3 65.06(18) . . ?
O29 Dy2 Ni4 34.6(2) . . ?
O28 Dy2 Ni4 69.5(2) . . ?
O27 Dy2 Ni4 100.6(3) . . ?
O3 Dy2 Ni4 89.30(19) . . ?
O4 Dy2 Ni4 106.7(2) . . ?
O2 Dy2 Ni4 131.6(2) . . ?
O5 Dy2 Ni4 159.4(2) . . ?
O13 Dy2 Ni4 36.55(18) . . ?
Ni3 Dy2 Ni4 99.23(5) . . ?
O29 Dy2 Ni1 106.9(2) . . ?
O28 Dy2 Ni1 162.3(2) . . ?
O27 Dy2 Ni1 112.6(3) . . ?
O3 Dy2 Ni1 35.0(2) . . ?
O4 Dy2 Ni1 79.8(2) . . ?
O2 Dy2 Ni1 36.8(2) . . ?
O5 Dy2 Ni1 79.2(2) . . ?
O13 Dy2 Ni1 104.45(19) . . ?
Ni3 Dy2 Ni1 52.24(5) . . ?
Ni4 Dy2 Ni1 120.61(4) . . ?
O29 Dy2 Ni2 170.2(2) . . ?
O28 Dy2 Ni2 96.8(2) . . ?
O27 Dy2 Ni2 110.8(3) . . ?
O3 Dy2 Ni2 80.36(19) . . ?
O4 Dy2 Ni2 35.4(2) . . ?
O2 Dy2 Ni2 78.2(2) . . ?
O5 Dy2 Ni2 36.7(2) . . ?
O13 Dy2 Ni2 106.54(18) . . ?
Ni3 Dy2 Ni2 52.99(4) . . ?
Ni4 Dy2 Ni2 142.02(5) . . ?
Ni1 Dy2 Ni2 66.23(4) . . ?
O21 Dy3 O16 91.8(3) 3_665 . ?
O21 Dy3 O20 77.2(3) 3_665 3_665 ?
O16 Dy3 O20 141.4(3) . 3_665 ?
O21 Dy3 O14 166.1(3) 3_665 . ?
O16 Dy3 O14 74.3(3) . . ?
O20 Dy3 O14 113.1(3) 3_665 . ?
O21 Dy3 O18 92.9(4) 3_665 . ?
O16 Dy3 O18 79.0(3) . . ?
O20 Dy3 O18 137.6(3) 3_665 . ?
O14 Dy3 O18 85.2(4) . . ?
O21 Dy3 O20 140.1(3) 3_665 . ?
O16 Dy3 O20 127.7(3) . . ?
O20 Dy3 O20 67.9(3) 3_665 . ?
O14 Dy3 O20 53.6(3) . . ?
O18 Dy3 O20 99.7(3) . . ?
O21 Dy3 O17 97.0(3) 3_665 . ?
O16 Dy3 O17 75.5(3) . . ?
O20 Dy3 O17 69.4(3) 3_665 . ?
O14 Dy3 O17 79.1(3) . . ?
O18 Dy3 O17 152.9(3) . . ?
O20 Dy3 O17 88.7(3) . . ?
O21 Dy3 O19 89.3(3) 3_665 . ?
O16 Dy3 O19 132.6(3) . . ?
O20 Dy3 O19 84.8(3) 3_665 . ?
O14 Dy3 O19 100.5(3) . . ?
O18 Dy3 O19 53.6(3) . . ?
O20 Dy3 O19 69.2(3) . . ?
O17 Dy3 O19 151.2(3) . . ?
O21 Dy3 C55 93.3(4) 3_665 . ?
O16 Dy3 C55 106.2(4) . . ?
O20 Dy3 C55 111.3(3) 3_665 . ?
O14 Dy3 C55 91.3(4) . . ?
O18 Dy3 C55 27.2(3) . . ?
O20 Dy3 C55 82.1(3) . . ?
O17 Dy3 C55 169.5(3) . . ?
O19 Dy3 C55 26.5(3) . . ?
O21 Dy3 C1 166.8(3) 3_665 . ?
O16 Dy3 C1 101.4(4) . . ?
O20 Dy3 C1 92.1(3) 3_665 . ?
O14 Dy3 C1 27.1(3) . . ?
O18 Dy3 C1 89.7(4) . . ?
O20 Dy3 C1 26.8(3) . . ?
O17 Dy3 C1 86.4(3) . . ?
O19 Dy3 C1 81.8(3) . . ?
C55 Dy3 C1 83.1(4) . . ?
O21 Dy3 Dy3 109.9(2) 3_665 3_665 ?
O16 Dy3 Dy3 146.9(3) . 3_665 ?
O20 Dy3 Dy3 34.7(2) 3_665 3_665 ?
O14 Dy3 Dy3 82.4(2) . 3_665 ?
O18 Dy3 Dy3 122.7(2) . 3_665 ?
O20 Dy3 Dy3 33.2(2) . 3_665 ?
O17 Dy3 Dy3 77.21(19) . 3_665 ?
O19 Dy3 Dy3 74.2(2) . 3_665 ?
C55 Dy3 Dy3 97.5(3) . 3_665 ?
C1 Dy3 Dy3 58.2(3) . 3_665 ?
C10 N1 C9 113.6(13) . . ?
C10 N1 C12 111.8(13) . . ?
C9 N1 C12 113.1(13) . . ?
C10 N1 Ni2 106.2(11) . . ?
C9 N1 Ni2 103.7(10) . . ?
C12 N1 Ni2 107.7(9) . . ?
C6 N2 C4 112.5(12) . . ?
C6 N2 C3 112.3(10) . . ?
C4 N2 C3 112.1(10) . . ?
C6 N2 Ni1 102.6(9) . . ?
C4 N2 Ni1 112.0(8) . . ?
C3 N2 Ni1 104.7(8) . . ?
C15 N3 C18 115.1(11) . . ?
C15 N3 C17 111.4(12) . . ?
C18 N3 C17 110.9(12) . . ?
C15 N3 Ni4 106.7(9) . . ?
C18 N3 Ni4 103.0(8) . . ?
C17 N3 Ni4 109.2(8) . . ?
C14 O22 Ni4 107.9(9) . . ?
C11 O6 Ni2 111.4(10) . . ?

_refine_diff_density_max         2.277
_refine_diff_density_min         -4.624
_refine_diff_density_rms         0.224

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1453965'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C128 H254 N8 Ni8 O64 Y6'
_chemical_formula_weight         3932.39

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   16.7260(18)
_cell_length_b                   19.3040(18)
_cell_length_c                   27.980(2)
_cell_angle_alpha                90.0
_cell_angle_beta                 105.885(9)
_cell_angle_gamma                90.0
_cell_volume                     8689(1)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    2630
_cell_measurement_theta_min      3.7410
_cell_measurement_theta_max      25.3440

_exptl_crystal_description       plates
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             4096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.905
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.75852
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            38634
_diffrn_reflns_av_unetI/netI     0.3931
_diffrn_reflns_av_R_equivalents  0.2401
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.535
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17026
_reflns_number_gt                5538
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Diamond - Crystal and Molecular Structure Visualization'
_computing_publication_material  
'Diamond - Crystal and Molecular Structure Visualization'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1025P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17026
_refine_ls_number_parameters     934
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.2959
_refine_ls_R_factor_gt           0.1220
_refine_ls_wR_factor_ref         0.3492
_refine_ls_wR_factor_gt          0.2405
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.9067(8) 0.5868(8) 0.5240(5) 0.024(3) Uani 1 1 d . U . . .
C2 C 1.0137(11) 0.7168(8) 0.5189(6) 0.047(5) Uani 1 1 d . . . . .
H2A H 0.9859 0.6818 0.4953 0.057 Uiso 1 1 calc R U . . .
H2B H 1.0680 0.6993 0.5368 0.057 Uiso 1 1 calc R U . . .
C3 C 1.0231(10) 0.7826(8) 0.4919(5) 0.044(4) Uani 1 1 d . . . . .
H3A H 1.0610 0.7742 0.4718 0.053 Uiso 1 1 calc R U . . .
H3B H 0.9695 0.7949 0.4697 0.053 Uiso 1 1 calc R U . . .
C4 C 1.1467(11) 0.8499(9) 0.5369(6) 0.051(5) Uani 1 1 d . . . . .
H4A H 1.1664 0.8747 0.5680 0.061 Uiso 1 1 calc R U . . .
H4B H 1.1721 0.8043 0.5414 0.061 Uiso 1 1 calc R U . . .
C5 C 1.1750(13) 0.8874(10) 0.4978(7) 0.069(6) Uani 1 1 d . . . . .
H5A H 1.1505 0.9333 0.4934 0.082 Uiso 1 1 calc R U . . .
H5B H 1.2349 0.8927 0.5087 0.082 Uiso 1 1 calc R U . . .
C6 C 1.0084(10) 0.9077(7) 0.5087(6) 0.046(5) Uani 1 1 d D . . . .
H6A H 1.0112 0.9182 0.4753 0.056 Uiso 1 1 calc R U . A 1
H6B H 1.0354 0.9452 0.5302 0.056 Uiso 1 1 calc R U . A 1
C7A C 0.9158(12) 0.904(4) 0.5089(16) 0.044(7) Uiso 0.5 1 d D . P B 1
H7A1 H 0.8960 0.9507 0.5125 0.052 Uiso 0.5 1 calc R U P B 1
H7A2 H 0.8829 0.8859 0.4774 0.052 Uiso 0.5 1 calc R U P B 1
C7B C 0.9148(12) 0.895(4) 0.5049(16) 0.044(7) Uiso 0.5 1 d D . P B 2
H7B1 H 0.8857 0.9391 0.5006 0.052 Uiso 0.5 1 calc R U P B 2
H7B2 H 0.8904 0.8667 0.4760 0.052 Uiso 0.5 1 calc R U P B 2
C8 C 0.6992(10) 0.8145(9) 0.5950(5) 0.047(5) Uani 1 1 d . . . . .
H8A H 0.6745 0.8603 0.5923 0.056 Uiso 1 1 calc R U . . .
H8B H 0.6704 0.7884 0.5658 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6867(13) 0.7803(10) 0.6389(6) 0.070(6) Uani 1 1 d . . . . .
H9A H 0.6291 0.7659 0.6319 0.084 Uiso 1 1 calc R U . . .
H9B H 0.6972 0.8134 0.6660 0.084 Uiso 1 1 calc R U . . .
C10 C 0.7471(13) 0.6985(11) 0.7062(7) 0.069(6) Uani 1 1 d . . . . .
H10A H 0.6970 0.6744 0.7078 0.083 Uiso 1 1 calc R U . . .
H10B H 0.7538 0.7390 0.7274 0.083 Uiso 1 1 calc R U . . .
C11 C 0.8221(12) 0.6509(11) 0.7237(7) 0.074(6) Uani 1 1 d . . . . .
H11A H 0.8330 0.6421 0.7590 0.089 Uiso 1 1 calc R U . . .
H11B H 0.8114 0.6070 0.7063 0.089 Uiso 1 1 calc R U . . .
C12 C 0.7203(10) 0.6622(8) 0.6192(6) 0.048(5) Uani 1 1 d . . . . .
H12A H 0.6812 0.6783 0.5889 0.057 Uiso 1 1 calc R U . . .
H12B H 0.6937 0.6255 0.6329 0.057 Uiso 1 1 calc R U . . .
C13 C 0.7972(11) 0.6333(10) 0.6069(6) 0.057(5) Uani 1 1 d . . . . .
H13A H 0.8274 0.6037 0.6339 0.069 Uiso 1 1 calc R U . . .
H13B H 0.7802 0.6054 0.5771 0.069 Uiso 1 1 calc R U . . .
C14 C 0.7255(12) 0.5553(9) 0.3417(6) 0.060(5) Uani 1 1 d . . . . .
H14A H 0.6788 0.5251 0.3273 0.071 Uiso 1 1 calc R U . . .
H14B H 0.7702 0.5440 0.3271 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7002(11) 0.6293(8) 0.3312(6) 0.050(5) Uani 1 1 d . . . . .
H15A H 0.6866 0.6374 0.2957 0.060 Uiso 1 1 calc R U . . .
H15B H 0.6507 0.6383 0.3420 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8368(10) 0.6787(9) 0.3349(5) 0.046(5) Uani 1 1 d . . . . .
H16A H 0.8370 0.7227 0.3182 0.055 Uiso 1 1 calc R U . . .
H16B H 0.8311 0.6421 0.3105 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9197(10) 0.6697(9) 0.3757(5) 0.049(5) Uani 1 1 d . . . . .
H17A H 0.9633 0.6564 0.3607 0.059 Uiso 1 1 calc R U . . .
H17B H 0.9354 0.7131 0.3932 0.059 Uiso 1 1 calc R U . . .
C18A C 0.7292(17) 0.7441(13) 0.3669(13) 0.039(6) Uiso 0.5 1 d D . P C 1
H18A H 0.6810 0.7350 0.3789 0.047 Uiso 0.5 1 calc R U P C 1
H18B H 0.7108 0.7704 0.3364 0.047 Uiso 0.5 1 calc R U P C 1
C2B1 C 0.794(3) 0.7883(16) 0.4069(11) 0.047(6) Uiso 0.5 1 d D . P C 1
H2B1 H 0.8386 0.8045 0.3934 0.056 Uiso 0.5 1 calc R U P C 1
H2B2 H 0.7676 0.8280 0.4171 0.056 Uiso 0.5 1 calc R U P C 1
C18B C 0.7378(17) 0.7493(13) 0.3596(13) 0.039(6) Uiso 0.5 1 d D . P C 2
H18C H 0.6831 0.7499 0.3651 0.047 Uiso 0.5 1 calc R U P C 2
H18D H 0.7350 0.7737 0.3289 0.047 Uiso 0.5 1 calc R U P C 2
C2B2 C 0.803(3) 0.7854(16) 0.4043(11) 0.047(6) Uiso 0.5 1 d D . P C 2
H2B3 H 0.8523 0.7968 0.3941 0.056 Uiso 0.5 1 calc R U P C 2
H2B4 H 0.7794 0.8283 0.4123 0.056 Uiso 0.5 1 calc R U P C 2
C19 C 1.1488(10) 0.7156(8) 0.6379(5) 0.034(4) Uani 1 1 d . . . . .
C20 C 1.2443(10) 0.7028(8) 0.6666(5) 0.040(4) Uani 1 1 d D . . . .
C21A C 1.270(2) 0.7496(19) 0.7118(11) 0.060(8) Uiso 0.5 1 d D . P D 1
H21A H 1.2400 0.7363 0.7353 0.090 Uiso 0.5 1 calc R U P D 1
H21B H 1.3283 0.7453 0.7268 0.090 Uiso 0.5 1 calc R U P D 1
H21C H 1.2565 0.7968 0.7018 0.090 Uiso 0.5 1 calc R U P D 1
C22A C 1.296(3) 0.731(2) 0.6334(15) 0.091(10) Uiso 0.5 1 d D . P D 1
H22A H 1.2848 0.7041 0.6033 0.137 Uiso 0.5 1 calc R U P D 1
H22B H 1.2825 0.7783 0.6256 0.137 Uiso 0.5 1 calc R U P D 1
H22C H 1.3543 0.7269 0.6506 0.137 Uiso 0.5 1 calc R U P D 1
C23A C 1.273(2) 0.6264(14) 0.6711(12) 0.050(6) Uiso 0.5 1 d D . P D 1
H23A H 1.2525 0.6037 0.6396 0.075 Uiso 0.5 1 calc R U P D 1
H23B H 1.3330 0.6248 0.6808 0.075 Uiso 0.5 1 calc R U P D 1
H23C H 1.2527 0.6034 0.6957 0.075 Uiso 0.5 1 calc R U P D 1
C21B C 1.284(2) 0.7733(15) 0.6841(13) 0.060(8) Uiso 0.5 1 d D . P D 2
H21D H 1.2542 0.7955 0.7046 0.090 Uiso 0.5 1 calc R U P D 2
H21E H 1.3410 0.7665 0.7030 0.090 Uiso 0.5 1 calc R U P D 2
H21F H 1.2827 0.8018 0.6558 0.090 Uiso 0.5 1 calc R U P D 2
C22B C 1.291(3) 0.667(2) 0.6340(15) 0.091(10) Uiso 0.5 1 d D . P D 2
H22D H 1.2660 0.6226 0.6232 0.137 Uiso 0.5 1 calc R U P D 2
H22E H 1.2899 0.6949 0.6055 0.137 Uiso 0.5 1 calc R U P D 2
H22F H 1.3482 0.6595 0.6527 0.137 Uiso 0.5 1 calc R U P D 2
C23B C 1.244(2) 0.6551(17) 0.7114(10) 0.050(6) Uiso 0.5 1 d D . P D 2
H23D H 1.2140 0.6777 0.7320 0.075 Uiso 0.5 1 calc R U P D 2
H23E H 1.2167 0.6122 0.6993 0.075 Uiso 0.5 1 calc R U P D 2
H23F H 1.2997 0.6462 0.7305 0.075 Uiso 0.5 1 calc R U P D 2
C24 C 1.0336(15) 0.9647(9) 0.6301(6) 0.067(7) Uani 1 1 d . . . . .
C25 C 1.0957(12) 1.0193(9) 0.6596(6) 0.056(5) Uani 1 1 d . . . . .
C26 C 1.0496(14) 1.0873(10) 0.6610(8) 0.102(9) Uani 1 1 d . . . . .
H26A H 1.0049 1.0794 0.6758 0.153 Uiso 1 1 calc R U . . .
H26B H 1.0874 1.1207 0.6803 0.153 Uiso 1 1 calc R U . . .
H26C H 1.0276 1.1044 0.6278 0.153 Uiso 1 1 calc R U . . .
C27 C 1.1671(15) 1.0284(12) 0.6366(8) 0.104(8) Uani 1 1 d . . . . .
H27A H 1.1464 1.0465 0.6036 0.156 Uiso 1 1 calc R U . . .
H27B H 1.2069 1.0601 0.6564 0.156 Uiso 1 1 calc R U . . .
H27C H 1.1932 0.9844 0.6354 0.156 Uiso 1 1 calc R U . . .
C28 C 1.1303(15) 0.9907(10) 0.7120(6) 0.100(9) Uani 1 1 d . . . . .
H28A H 1.0858 0.9845 0.7271 0.150 Uiso 1 1 calc R U . . .
H28B H 1.1566 0.9469 0.7104 0.150 Uiso 1 1 calc R U . . .
H28C H 1.1703 1.0225 0.7314 0.150 Uiso 1 1 calc R U . . .
C29 C 0.8711(15) 0.8909(11) 0.7114(7) 0.070(6) Uani 1 1 d . . . . .
C30 C 0.8721(17) 0.9281(11) 0.7597(8) 0.084(7) Uani 1 1 d D . . . .
C31A C 0.826(3) 0.9997(18) 0.7448(14) 0.080(10) Uiso 0.5 1 d D . P E 1
H31A H 0.7683 0.9914 0.7284 0.120 Uiso 0.5 1 calc R U P E 1
H31B H 0.8302 1.0268 0.7742 0.120 Uiso 0.5 1 calc R U P E 1
H31C H 0.8510 1.0243 0.7229 0.120 Uiso 0.5 1 calc R U P E 1
C32A C 0.963(2) 0.934(3) 0.7859(17) 0.113(13) Uiso 0.5 1 d D . P E 1
H32A H 0.9903 0.9599 0.7654 0.169 Uiso 0.5 1 calc R U P E 1
H32B H 0.9699 0.9582 0.8169 0.169 Uiso 0.5 1 calc R U P E 1
H32C H 0.9871 0.8890 0.7922 0.169 Uiso 0.5 1 calc R U P E 1
C33A C 0.829(3) 0.888(2) 0.7918(13) 0.078(9) Uiso 0.5 1 d D . P E 1
H33A H 0.7708 0.8842 0.7750 0.117 Uiso 0.5 1 calc R U P E 1
H33B H 0.8529 0.8426 0.7980 0.117 Uiso 0.5 1 calc R U P E 1
H33C H 0.8357 0.9119 0.8228 0.117 Uiso 0.5 1 calc R U P E 1
C31B C 0.883(3) 1.0082(15) 0.7507(15) 0.080(10) Uiso 0.5 1 d D . P E 2
H31D H 0.8465 1.0214 0.7191 0.120 Uiso 0.5 1 calc R U P E 2
H31E H 0.8696 1.0344 0.7766 0.120 Uiso 0.5 1 calc R U P E 2
H31F H 0.9395 1.0172 0.7508 0.120 Uiso 0.5 1 calc R U P E 2
C32B C 0.920(3) 0.893(3) 0.8052(14) 0.113(13) Uiso 0.5 1 d D . P E 2
H32D H 0.9783 0.8953 0.8070 0.169 Uiso 0.5 1 calc R U P E 2
H32E H 0.9106 0.9158 0.8337 0.169 Uiso 0.5 1 calc R U P E 2
H32F H 0.9031 0.8456 0.8046 0.169 Uiso 0.5 1 calc R U P E 2
C33B C 0.7816(19) 0.922(2) 0.7597(15) 0.078(9) Uiso 0.5 1 d D . P E 2
H33D H 0.7472 0.9446 0.7306 0.117 Uiso 0.5 1 calc R U P E 2
H33E H 0.7664 0.8744 0.7598 0.117 Uiso 0.5 1 calc R U P E 2
H33F H 0.7738 0.9446 0.7889 0.117 Uiso 0.5 1 calc R U P E 2
C34 C 0.7439(15) 1.0375(10) 0.6171(7) 0.065(6) Uani 1 1 d . . . . .
C35 C 0.6924(13) 1.0940(10) 0.6258(7) 0.061(5) Uani 1 1 d . . . . .
C36 C 0.6256(15) 1.0688(11) 0.6514(8) 0.102(8) Uani 1 1 d . . . . .
H36A H 0.5929 1.1075 0.6565 0.152 Uiso 1 1 calc R U . . .
H36B H 0.5902 1.0352 0.6306 0.152 Uiso 1 1 calc R U . . .
H36C H 0.6527 1.0481 0.6829 0.152 Uiso 1 1 calc R U . . .
C37 C 0.6493(16) 1.1271(12) 0.5753(7) 0.112(9) Uani 1 1 d . . . . .
H37A H 0.6147 1.1647 0.5801 0.168 Uiso 1 1 calc R U . . .
H37B H 0.6905 1.1442 0.5602 0.168 Uiso 1 1 calc R U . . .
H37C H 0.6156 1.0930 0.5540 0.168 Uiso 1 1 calc R U . . .
C38 C 0.7439(15) 1.1529(11) 0.6585(8) 0.094(8) Uani 1 1 d . . . . .
H38A H 0.7071 1.1889 0.6631 0.140 Uiso 1 1 calc R U . . .
H38B H 0.7737 1.1344 0.6902 0.140 Uiso 1 1 calc R U . . .
H38C H 0.7827 1.1717 0.6422 0.140 Uiso 1 1 calc R U . . .
C39 C 0.7087(13) 0.9051(10) 0.4908(7) 0.059(6) Uani 1 1 d . . . . .
C40 C 0.6323(12) 0.9284(12) 0.4533(7) 0.073(7) Uani 1 1 d D . . . .
C41A C 0.575(3) 0.968(2) 0.4755(16) 0.087(10) Uiso 0.5 1 d D . P F 1
H41A H 0.5264 0.9820 0.4497 0.131 Uiso 0.5 1 calc R U P F 1
H41B H 0.5578 0.9398 0.4992 0.131 Uiso 0.5 1 calc R U P F 1
H41C H 0.6025 1.0088 0.4919 0.131 Uiso 0.5 1 calc R U P F 1
C42A C 0.586(3) 0.874(2) 0.4188(14) 0.061(8) Uiso 0.5 1 d D . P F 1
H42A H 0.5376 0.8940 0.3961 0.091 Uiso 0.5 1 calc R U P F 1
H42B H 0.6211 0.8543 0.4004 0.091 Uiso 0.5 1 calc R U P F 1
H42C H 0.5686 0.8379 0.4376 0.091 Uiso 0.5 1 calc R U P F 1
C43A C 0.666(3) 0.977(2) 0.4177(14) 0.086(10) Uiso 0.5 1 d D . P F 1
H43A H 0.6207 0.9944 0.3919 0.129 Uiso 0.5 1 calc R U P F 1
H43B H 0.6968 1.0145 0.4364 0.129 Uiso 0.5 1 calc R U P F 1
H43C H 0.7026 0.9504 0.4032 0.129 Uiso 0.5 1 calc R U P F 1
C41B C 0.566(2) 0.923(3) 0.4808(15) 0.087(10) Uiso 0.5 1 d D . P F 2
H41D H 0.5131 0.9368 0.4593 0.131 Uiso 0.5 1 calc R U P F 2
H41E H 0.5620 0.8755 0.4910 0.131 Uiso 0.5 1 calc R U P F 2
H41F H 0.5800 0.9520 0.5096 0.131 Uiso 0.5 1 calc R U P F 2
C42B C 0.610(3) 0.876(2) 0.4120(13) 0.061(8) Uiso 0.5 1 d D . P F 2
H42D H 0.5603 0.8912 0.3876 0.091 Uiso 0.5 1 calc R U P F 2
H42E H 0.6545 0.8725 0.3968 0.091 Uiso 0.5 1 calc R U P F 2
H42F H 0.6001 0.8322 0.4251 0.091 Uiso 0.5 1 calc R U P F 2
C43B C 0.636(3) 1.0055(16) 0.4370(16) 0.086(10) Uiso 0.5 1 d D . P F 2
H43D H 0.5853 1.0174 0.4128 0.129 Uiso 0.5 1 calc R U P F 2
H43E H 0.6441 1.0352 0.4654 0.129 Uiso 0.5 1 calc R U P F 2
H43F H 0.6819 1.0112 0.4227 0.129 Uiso 0.5 1 calc R U P F 2
C44 C 0.6539(12) 0.6705(10) 0.4706(6) 0.053(5) Uani 1 1 d . . . . .
C45 C 0.5620(11) 0.6525(10) 0.4643(7) 0.059(5) Uani 1 1 d D . . . .
C46A C 0.563(2) 0.5876(16) 0.4967(12) 0.059(8) Uiso 0.5 1 d D . P G 1
H46A H 0.6082 0.5912 0.5265 0.088 Uiso 0.5 1 calc R U P G 1
H46B H 0.5115 0.5842 0.5052 0.088 Uiso 0.5 1 calc R U P G 1
H46C H 0.5707 0.5471 0.4785 0.088 Uiso 0.5 1 calc R U P G 1
C47A C 0.528(3) 0.711(2) 0.4908(16) 0.065(8) Uiso 0.5 1 d D . P G 1
H47A H 0.5526 0.7077 0.5260 0.097 Uiso 0.5 1 calc R U P G 1
H47B H 0.5420 0.7552 0.4792 0.097 Uiso 0.5 1 calc R U P G 1
H47C H 0.4689 0.7070 0.4837 0.097 Uiso 0.5 1 calc R U P G 1
C48A C 0.509(3) 0.679(3) 0.4148(11) 0.095(11) Uiso 0.5 1 d D . P G 1
H48A H 0.4522 0.6672 0.4111 0.143 Uiso 0.5 1 calc R U P G 1
H48B H 0.5152 0.7280 0.4132 0.143 Uiso 0.5 1 calc R U P G 1
H48C H 0.5274 0.6573 0.3885 0.143 Uiso 0.5 1 calc R U P G 1
C46B C 0.559(2) 0.5738(13) 0.4678(13) 0.059(8) Uiso 0.5 1 d D . P G 2
H46D H 0.5838 0.5596 0.5015 0.088 Uiso 0.5 1 calc R U P G 2
H46E H 0.5019 0.5587 0.4577 0.088 Uiso 0.5 1 calc R U P G 2
H46F H 0.5886 0.5535 0.4465 0.088 Uiso 0.5 1 calc R U P G 2
C47B C 0.524(3) 0.693(2) 0.5006(16) 0.065(8) Uiso 0.5 1 d D . P G 2
H47D H 0.5609 0.6900 0.5336 0.097 Uiso 0.5 1 calc R U P G 2
H47E H 0.5171 0.7407 0.4906 0.097 Uiso 0.5 1 calc R U P G 2
H47F H 0.4713 0.6734 0.5001 0.097 Uiso 0.5 1 calc R U P G 2
C48B C 0.519(3) 0.647(3) 0.4097(10) 0.095(11) Uiso 0.5 1 d D . P G 2
H48D H 0.5116 0.6930 0.3955 0.143 Uiso 0.5 1 calc R U P G 2
H48E H 0.5527 0.6204 0.3937 0.143 Uiso 0.5 1 calc R U P G 2
H48F H 0.4661 0.6255 0.4050 0.143 Uiso 0.5 1 calc R U P G 2
C49A C 1.023(2) 0.775(2) 0.7025(8) 0.042(6) Uiso 0.5 1 d D . P H 1
H49A H 1.0808 0.7803 0.7045 0.063 Uiso 0.5 1 calc R U P H 1
H49B H 1.0042 0.8141 0.7175 0.063 Uiso 0.5 1 calc R U P H 1
H49C H 1.0153 0.7334 0.7196 0.063 Uiso 0.5 1 calc R U P H 1
C49B C 1.0432(18) 0.787(2) 0.6936(9) 0.042(6) Uiso 0.5 1 d D . P H 2
H49D H 1.0942 0.7901 0.6843 0.063 Uiso 0.5 1 calc R U P H 2
H49E H 1.0321 0.8305 0.7071 0.063 Uiso 0.5 1 calc R U P H 2
H49F H 1.0480 0.7514 0.7182 0.063 Uiso 0.5 1 calc R U P H 2
C50 C 1.0297(12) 0.5475(9) 0.6833(7) 0.058(5) Uani 1 1 d . . . . .
C51 C 1.0402(13) 0.5169(10) 0.7354(6) 0.064(6) Uani 1 1 d D . . . .
C52A C 0.957(2) 0.495(3) 0.7443(18) 0.070(9) Uiso 0.5 1 d D . P I 1
H52A H 0.9321 0.4599 0.7208 0.105 Uiso 0.5 1 calc R U P I 1
H52B H 0.9672 0.4774 0.7774 0.105 Uiso 0.5 1 calc R U P I 1
H52C H 0.9212 0.5346 0.7402 0.105 Uiso 0.5 1 calc R U P I 1
C53A C 1.1157(19) 0.4705(17) 0.7474(15) 0.051(7) Uiso 0.5 1 d D . P I 1
H53A H 1.1043 0.4299 0.7269 0.077 Uiso 0.5 1 calc R U P I 1
H53B H 1.1619 0.4950 0.7412 0.077 Uiso 0.5 1 calc R U P I 1
H53C H 1.1291 0.4572 0.7818 0.077 Uiso 0.5 1 calc R U P I 1
C54A C 1.078(3) 0.571(2) 0.7714(13) 0.065(8) Uiso 0.5 1 d D . P I 1
H54A H 1.0384 0.6072 0.7700 0.097 Uiso 0.5 1 calc R U P I 1
H54B H 1.0934 0.5509 0.8042 0.097 Uiso 0.5 1 calc R U P I 1
H54C H 1.1262 0.5887 0.7637 0.097 Uiso 0.5 1 calc R U P I 1
C52B C 0.958(2) 0.479(3) 0.7313(18) 0.070(9) Uiso 0.5 1 d D . P I 2
H52D H 0.9486 0.4449 0.7051 0.105 Uiso 0.5 1 calc R U P I 2
H52E H 0.9604 0.4556 0.7621 0.105 Uiso 0.5 1 calc R U P I 2
H52F H 0.9128 0.5112 0.7241 0.105 Uiso 0.5 1 calc R U P I 2
C53B C 1.092(2) 0.4517(15) 0.7442(15) 0.051(7) Uiso 0.5 1 d D . P I 2
H53D H 1.0789 0.4246 0.7143 0.077 Uiso 0.5 1 calc R U P I 2
H53E H 1.1496 0.4636 0.7534 0.077 Uiso 0.5 1 calc R U P I 2
H53F H 1.0792 0.4254 0.7703 0.077 Uiso 0.5 1 calc R U P I 2
C54B C 1.049(3) 0.566(2) 0.7756(14) 0.065(8) Uiso 0.5 1 d D . P I 2
H54D H 1.0122 0.6049 0.7642 0.097 Uiso 0.5 1 calc R U P I 2
H54E H 1.0348 0.5444 0.8030 0.097 Uiso 0.5 1 calc R U P I 2
H54F H 1.1052 0.5826 0.7861 0.097 Uiso 0.5 1 calc R U P I 2
C55 C 0.8644(11) 0.4082(8) 0.5599(7) 0.043(4) Uani 1 1 d . . . . .
C56 C 0.7775(12) 0.3787(9) 0.5524(6) 0.059(5) Uani 1 1 d D . . . .
C57A C 0.750(3) 0.368(3) 0.5981(12) 0.095(11) Uiso 0.5 1 d D . P J 1
H57A H 0.7683 0.4059 0.6203 0.142 Uiso 0.5 1 calc R U P J 1
H57B H 0.6908 0.3644 0.5894 0.142 Uiso 0.5 1 calc R U P J 1
H57C H 0.7743 0.3256 0.6140 0.142 Uiso 0.5 1 calc R U P J 1
C58A C 0.754(3) 0.324(2) 0.5141(13) 0.090(11) Uiso 0.5 1 d D . P J 1
H58A H 0.7845 0.2822 0.5264 0.134 Uiso 0.5 1 calc R U P J 1
H58B H 0.6958 0.3150 0.5067 0.134 Uiso 0.5 1 calc R U P J 1
H58C H 0.7679 0.3387 0.4845 0.134 Uiso 0.5 1 calc R U P J 1
C59A C 0.727(3) 0.4385(18) 0.5283(15) 0.090(11) Uiso 0.5 1 d D . P J 1
H59A H 0.7375 0.4774 0.5505 0.135 Uiso 0.5 1 calc R U P J 1
H59B H 0.7410 0.4503 0.4983 0.135 Uiso 0.5 1 calc R U P J 1
H59C H 0.6689 0.4265 0.5205 0.135 Uiso 0.5 1 calc R U P J 1
C57B C 0.787(3) 0.325(2) 0.5921(13) 0.095(11) Uiso 0.5 1 d D . P J 2
H57D H 0.8093 0.3459 0.6241 0.142 Uiso 0.5 1 calc R U P J 2
H57E H 0.7337 0.3049 0.5905 0.142 Uiso 0.5 1 calc R U P J 2
H57F H 0.8241 0.2892 0.5873 0.142 Uiso 0.5 1 calc R U P J 2
C58B C 0.743(3) 0.351(2) 0.5014(11) 0.090(11) Uiso 0.5 1 d D . P J 2
H58D H 0.7784 0.3145 0.4956 0.134 Uiso 0.5 1 calc R U P J 2
H58E H 0.6884 0.3334 0.4979 0.134 Uiso 0.5 1 calc R U P J 2
H58F H 0.7411 0.3876 0.4777 0.134 Uiso 0.5 1 calc R U P J 2
C59B C 0.725(3) 0.4359(19) 0.5634(16) 0.090(11) Uiso 0.5 1 d D . P J 2
H59D H 0.7490 0.4524 0.5966 0.135 Uiso 0.5 1 calc R U P J 2
H59E H 0.7227 0.4731 0.5402 0.135 Uiso 0.5 1 calc R U P J 2
H59F H 0.6700 0.4189 0.5604 0.135 Uiso 0.5 1 calc R U P J 2
C60 C 0.541(3) 0.161(2) 0.3800(13) 0.186(15) Uani 1 1 d D U . . .
C61 C 0.568(2) 0.188(2) 0.4296(11) 0.205(17) Uani 1 1 d D U . . .
H61A H 0.5207 0.2029 0.4398 0.308 Uiso 1 1 calc R U . . .
H61B H 0.6051 0.2261 0.4306 0.308 Uiso 1 1 calc R U . . .
H61C H 0.5966 0.1520 0.4515 0.308 Uiso 1 1 calc R U . . .
C62 C 0.503(3) 0.352(2) 0.3790(18) 0.231(19) Uani 1 1 d . U . . .
H62A H 0.4735 0.3340 0.4014 0.346 Uiso 1 1 calc R U . . .
H62B H 0.5490 0.3222 0.3792 0.346 Uiso 1 1 calc R U . . .
H62C H 0.4660 0.3540 0.3460 0.346 Uiso 1 1 calc R U . . .
C63 C 0.444(3) 0.250(3) 0.229(2) 0.40(4) Uani 1 1 d D U . . .
H63A H 0.4647 0.2633 0.2016 0.595 Uiso 1 1 calc R U . . .
H63B H 0.3848 0.2535 0.2198 0.595 Uiso 1 1 calc R U . . .
H63C H 0.4601 0.2026 0.2380 0.595 Uiso 1 1 calc R U . . .
N1 N 0.7402(11) 0.7196(8) 0.6549(5) 0.064(5) Uani 1 1 d . . . . .
N2 N 1.0545(7) 0.8416(7) 0.5257(5) 0.040(3) Uani 1 1 d . . . . .
N3 N 0.7656(9) 0.6765(7) 0.3564(4) 0.046(4) Uani 1 1 d D . . . .
N4 N 0.513(3) 0.133(2) 0.3433(15) 0.28(2) Uani 1 1 d D U . . .
O1 O 0.9743(7) 0.7699(5) 0.6494(3) 0.043(3) Uani 1 1 d D . . . .
O2 O 0.9046(6) 0.8607(5) 0.5494(3) 0.038(3) Uani 1 1 d D . . . .
O3 O 0.9673(6) 0.7317(5) 0.5518(3) 0.034(2) Uani 1 1 d . . . . .
O4 O 0.8512(6) 0.6885(5) 0.5995(3) 0.036(3) Uani 1 1 d . . . . .
O5 O 0.7868(7) 0.8213(5) 0.5958(4) 0.045(3) Uani 1 1 d . . . . .
O7 O 0.8562(8) 0.8278(7) 0.7089(4) 0.062(4) Uani 1 1 d . . . . .
O8 O 0.8953(9) 0.9213(7) 0.6781(5) 0.075(4) Uani 1 1 d . . . . .
O9 O 0.9645(9) 0.9840(6) 0.6051(4) 0.063(4) Uani 1 1 d . . . . .
O10 O 1.0644(6) 0.9053(5) 0.6277(4) 0.042(3) Uani 1 1 d . . . . .
O11 O 1.1315(6) 0.7767(5) 0.6242(4) 0.048(3) Uani 1 1 d . . . . .
O12 O 1.1030(7) 0.6636(5) 0.6285(4) 0.044(3) Uani 1 1 d D . . . .
O13 O 0.8515(6) 0.6292(5) 0.5032(3) 0.035(2) Uani 1 1 d . U . . .
O14 O 0.9467(6) 0.5852(5) 0.5706(3) 0.037(3) Uani 1 1 d . U . . .
O15 O 0.9889(7) 0.6052(6) 0.6744(3) 0.050(3) Uani 1 1 d D . . . .
O16 O 1.0536(7) 0.5151(6) 0.6525(4) 0.048(3) Uani 1 1 d . . . . .
O18 O 0.9044(7) 0.4316(6) 0.6002(4) 0.049(3) Uani 1 1 d . . . . .
O19 O 0.8966(6) 0.4066(5) 0.5224(3) 0.037(3) Uani 1 1 d . . . . .
O20 O 0.9351(5) 0.5405(5) 0.4970(3) 0.029(2) Uani 1 1 d . U . . .
O21 O 0.9092(6) 0.6173(5) 0.4096(3) 0.034(3) Uani 1 1 d . . . . .
O23 O 0.6850(6) 0.6480(6) 0.4364(4) 0.048(3) Uani 1 1 d . . . . .
O24 O 0.7247(9) 0.9725(7) 0.6235(5) 0.075(4) Uani 1 1 d . . . . .
O25 O 0.8093(9) 1.0496(7) 0.6048(5) 0.069(4) Uani 1 1 d . . . . .
O26 O 0.7474(8) 0.9456(6) 0.5240(4) 0.060(3) Uani 1 1 d . . . . .
O27 O 0.7321(7) 0.8432(6) 0.4879(4) 0.049(3) Uani 1 1 d . . . . .
O28 O 0.6970(7) 0.7022(6) 0.5089(4) 0.047(3) Uani 1 1 d . . . . .
O29 O 0.8260(6) 0.7437(5) 0.4471(3) 0.034(2) Uani 1 1 d D . . . .
O30 O 1.1527(8) 0.8520(6) 0.4523(5) 0.075(4) Uani 1 1 d . . . . .
H30 H 1.1686 0.8740 0.4316 0.113 Uiso 1 1 calc R U . . .
O31 O 0.480(2) 0.295(3) 0.2719(17) 0.42(3) Uani 1 1 d D U . . .
H31 H 0.4591 0.3338 0.2663 0.628 Uiso 1 1 calc R U . . .
O32 O 0.532(3) 0.418(2) 0.3941(16) 0.33(2) Uani 1 1 d . U . . .
H32 H 0.5828 0.4172 0.4063 0.501 Uiso 1 1 calc R U . . .
Ni1 Ni 1.01743(13) 0.81696(11) 0.59129(7) 0.0385(5) Uani 1 1 d . . . . .
Ni2 Ni 0.85582(14) 0.75874(11) 0.65402(7) 0.0452(6) Uani 1 1 d . . . . .
Ni3 Ni 0.97523(13) 0.67078(10) 0.61368(7) 0.0375(5) Uani 1 1 d . . . . .
Ni4 Ni 0.80439(13) 0.64226(11) 0.42921(7) 0.0373(5) Uani 1 1 d . . . . .
Y1 Y 0.84338(12) 0.92846(10) 0.59636(6) 0.0532(5) Uani 1 1 d . . . . .
Y2 Y 0.82481(10) 0.75479(8) 0.52733(5) 0.0389(4) Uani 1 1 d . . . . .
Y3 Y 1.01384(9) 0.47695(8) 0.57042(5) 0.0332(4) Uani 1 1 d . . . . .
O17 O 1.1271(7) 0.5541(5) 0.5746(3) 0.039(3) Uani 1 1 d D . . . .
O6 O 0.8929(9) 0.6845(7) 0.7136(4) 0.071(4) Uani 1 1 d D . . . .
O22 O 0.7531(7) 0.5452(6) 0.3955(4) 0.046(3) Uani 1 1 d D . . . .
H1W H 1.131(8) 0.582(5) 0.598(3) 0.069 Uiso 1 1 d D U . . .
H2W H 1.127(9) 0.573(7) 0.5470(14) 0.069 Uiso 1 1 d D U . . .
H1M H 0.907(5) 0.660(8) 0.693(3) 0.069 Uiso 1 1 d D U . . .
H2M H 0.786(7) 0.511(6) 0.397(3) 0.069 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O13 1.253(15) . ?
C1 O14 1.293(15) . ?
C1 O20 1.338(15) . ?
C1 Y3 2.849(14) . ?
C2 O3 1.388(17) . ?
C2 C3 1.51(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.482(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.49(2) . ?
C4 N2 1.496(19) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O30 1.403(19) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N2 1.501(18) . ?
C6 C7A 1.55(2) . ?
C6 C7B 1.56(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7A O2 1.46(2) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C7B O2 1.46(2) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8 C9 1.46(2) . ?
C8 O5 1.464(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.47(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N1 1.47(2) . ?
C10 C11 1.52(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O6 1.44(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N1 1.47(2) . ?
C12 C13 1.52(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O4 1.45(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O22 1.460(17) . ?
C14 C15 1.50(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N3 1.45(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N3 1.473(19) . ?
C16 C17 1.55(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O21 1.430(18) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18A N3 1.50(2) . ?
C18A C2B1 1.58(2) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C2B1 O29 1.40(2) . ?
C2B1 H2B1 0.9700 . ?
C2B1 H2B2 0.9700 . ?
C18B N3 1.49(2) . ?
C18B C2B2 1.58(2) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C2B2 O29 1.41(2) . ?
C2B2 H2B3 0.9700 . ?
C2B2 H2B4 0.9700 . ?
C19 O12 1.246(18) . ?
C19 O11 1.249(17) . ?
C19 C20 1.60(2) . ?
C20 C21A 1.52(3) . ?
C20 C22B 1.53(3) . ?
C20 C22A 1.53(3) . ?
C20 C21B 1.54(3) . ?
C20 C23A 1.55(3) . ?
C20 C23B 1.56(3) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24 O9 1.23(2) . ?
C24 O10 1.266(19) . ?
C24 C25 1.55(3) . ?
C25 C27 1.51(3) . ?
C25 C28 1.52(2) . ?
C25 C26 1.53(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O7 1.24(2) . ?
C29 O8 1.26(2) . ?
C29 C30 1.53(2) . ?
C30 C32B 1.47(3) . ?
C30 C32A 1.50(3) . ?
C30 C33A 1.51(3) . ?
C30 C33B 1.52(3) . ?
C30 C31A 1.58(3) . ?
C30 C31B 1.58(3) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C34 O25 1.25(2) . ?
C34 O24 1.32(2) . ?
C34 C35 1.45(2) . ?
C34 Y1 2.84(2) . ?
C35 C37 1.54(2) . ?
C35 C36 1.56(3) . ?
C35 C38 1.56(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O26 1.250(19) . ?
C39 O27 1.268(19) . ?
C39 C40 1.48(2) . ?
C40 C42A 1.50(3) . ?
C40 C41A 1.50(3) . ?
C40 C42B 1.50(3) . ?
C40 C41B 1.52(3) . ?
C40 C43B 1.56(3) . ?
C40 C43A 1.58(3) . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C43B H43D 0.9600 . ?
C43B H43E 0.9600 . ?
C43B H43F 0.9600 . ?
C44 O28 1.272(19) . ?
C44 O23 1.285(18) . ?
C44 C45 1.54(2) . ?
C45 C48B 1.50(3) . ?
C45 C48A 1.51(3) . ?
C45 C46B 1.52(3) . ?
C45 C47A 1.54(3) . ?
C45 C46A 1.54(3) . ?
C45 C47B 1.55(3) . ?
C46A H46A 0.9600 . ?
C46A H46B 0.9600 . ?
C46A H46C 0.9600 . ?
C47A H47A 0.9600 . ?
C47A H47B 0.9600 . ?
C47A H47C 0.9600 . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C46B H46D 0.9600 . ?
C46B H46E 0.9600 . ?
C46B H46F 0.9600 . ?
C47B H47D 0.9600 . ?
C47B H47E 0.9600 . ?
C47B H47F 0.9600 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C49A O1 1.49(2) . ?
C49A H49A 0.9600 . ?
C49A H49B 0.9600 . ?
C49A H49C 0.9600 . ?
C49B O1 1.48(2) . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 0.9600 . ?
C50 O16 1.218(19) . ?
C50 O15 1.294(19) . ?
C50 C51 1.54(2) . ?
C51 C54B 1.45(3) . ?
C51 C54A 1.46(3) . ?
C51 C53B 1.51(3) . ?
C51 C53A 1.51(3) . ?
C51 C52A 1.53(3) . ?
C51 C52B 1.54(3) . ?
C52A H52A 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52C 0.9600 . ?
C53A H53A 0.9600 . ?
C53A H53B 0.9600 . ?
C53A H53C 0.9600 . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
C52B H52D 0.9600 . ?
C52B H52E 0.9600 . ?
C52B H52F 0.9600 . ?
C53B H53D 0.9600 . ?
C53B H53E 0.9600 . ?
C53B H53F 0.9600 . ?
C54B H54D 0.9600 . ?
C54B H54E 0.9600 . ?
C54B H54F 0.9600 . ?
C55 O18 1.230(19) . ?
C55 O19 1.304(16) . ?
C55 C56 1.52(2) . ?
C55 Y3 2.774(18) . ?
C56 C58A 1.479(19) . ?
C56 C59A 1.482(19) . ?
C56 C58B 1.482(19) . ?
C56 C57A 1.484(19) . ?
C56 C59B 1.493(19) . ?
C56 C57B 1.499(19) . ?
C57A H57A 0.9600 . ?
C57A H57B 0.9600 . ?
C57A H57C 0.9600 . ?
C58A H58A 0.9600 . ?
C58A H58B 0.9600 . ?
C58A H58C 0.9600 . ?
C59A H59A 0.9600 . ?
C59A H59B 0.9600 . ?
C59A H59C 0.9600 . ?
C57B H57D 0.9600 . ?
C57B H57E 0.9600 . ?
C57B H57F 0.9600 . ?
C58B H58D 0.9600 . ?
C58B H58E 0.9600 . ?
C58B H58F 0.9600 . ?
C59B H59D 0.9600 . ?
C59B H59E 0.9600 . ?
C59B H59F 0.9600 . ?
C60 N4 1.150(18) . ?
C60 C61 1.429(18) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 O32 1.40(4) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 O31 1.47(2) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
N1 Ni2 2.082(16) . ?
N2 Ni1 2.145(13) . ?
N3 Ni4 2.069(12) . ?
O1 Ni2 2.032(11) . ?
O1 Ni1 2.153(10) . ?
O1 Ni3 2.161(10) . ?
O2 Ni1 2.107(10) . ?
O2 Y1 2.285(10) . ?
O2 Y2 2.427(10) . ?
O3 Ni1 2.032(10) . ?
O3 Ni3 2.067(10) . ?
O3 Y2 2.336(10) . ?
O4 Ni2 2.027(9) . ?
O4 Ni3 2.032(10) . ?
O4 Y2 2.328(10) . ?
O5 Ni2 2.103(11) . ?
O5 Y1 2.272(11) . ?
O5 Y2 2.527(10) . ?
O7 Ni2 2.031(12) . ?
O8 Y1 2.218(13) . ?
O9 Y1 2.245(14) . ?
O10 Ni1 2.031(10) . ?
O11 Ni1 2.032(11) . ?
O12 Ni3 2.067(11) . ?
O13 Ni4 2.019(9) . ?
O13 Y2 2.589(10) . ?
O14 Ni3 2.023(10) . ?
O14 Y3 2.373(10) . ?
O15 Ni3 2.080(11) . ?
O16 Y3 2.330(10) . ?
O18 Y3 2.377(10) . ?
O19 Y3 2.461(10) . ?
O20 Y3 2.299(9) 3_766 ?
O20 Y3 2.444(9) . ?
O21 Ni4 2.033(10) . ?
O21 Y3 2.210(9) 3_766 ?
O23 Ni4 2.063(11) . ?
O24 Y1 2.463(14) . ?
O25 Y1 2.434(13) . ?
O26 Y1 2.238(12) . ?
O27 Y2 2.366(11) . ?
O28 Y2 2.295(11) . ?
O29 Ni4 2.030(9) . ?
O29 Y2 2.260(9) . ?
O30 H30 0.8200 . ?
O31 H31 0.8200 . ?
O32 H32 0.8200 . ?
Ni1 Y2 3.445(3) . ?
Ni2 O6 2.155(13) . ?
Ni2 Y2 3.440(2) . ?
Ni3 Y2 3.387(3) . ?
Ni4 O22 2.166(10) . ?
Ni4 Y2 3.444(2) . ?
Y1 Y2 3.839(2) . ?
Y3 O21 2.210(9) 3_766 ?
Y3 O20 2.299(9) 3_766 ?
Y3 O17 2.388(10) . ?
Y3 Y3 3.941(3) 3_766 ?
O17 H1W 0.84(2) . ?
O17 H2W 0.85(2) . ?
O6 H1M 0.84(2) . ?
O22 H2M 0.85(2) . ?

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
O13 C1 O14 126.6(13) . . ?
O13 C1 O20 120.3(12) . . ?
O14 C1 O20 112.9(12) . . ?
O13 C1 Y3 171.9(10) . . ?
O14 C1 Y3 55.7(7) . . ?
O20 C1 Y3 59.0(7) . . ?
O3 C2 C3 108.2(12) . . ?
O3 C2 H2A 110.1 . . ?
C3 C2 H2A 110.1 . . ?
O3 C2 H2B 110.1 . . ?
C3 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C2 113.3(12) . . ?
N2 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 N2 114.5(15) . . ?
C5 C4 H4A 108.6 . . ?
N2 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
N2 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
O30 C5 C4 111.7(16) . . ?
O30 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
O30 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N2 C6 C7A 113(2) . . ?
N2 C6 C7B 108(2) . . ?
N2 C6 H6A 109.0 . . ?
C7A C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C7A C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O2 C7A C6 111.6(16) . . ?
O2 C7A H7A1 109.3 . . ?
C6 C7A H7A1 109.3 . . ?
O2 C7A H7A2 109.3 . . ?
C6 C7A H7A2 109.3 . . ?
H7A1 C7A H7A2 108.0 . . ?
O2 C7B C6 111.3(16) . . ?
O2 C7B H7B1 109.4 . . ?
C6 C7B H7B1 109.4 . . ?
O2 C7B H7B2 109.4 . . ?
C6 C7B H7B2 109.4 . . ?
H7B1 C7B H7B2 108.0 . . ?
C9 C8 O5 113.7(14) . . ?
C9 C8 H8A 108.8 . . ?
O5 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
O5 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 N1 113.7(15) . . ?
C8 C9 H9A 108.8 . . ?
N1 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
N1 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N1 C10 C11 108.6(15) . . ?
N1 C10 H10A 110.0 . . ?
C11 C10 H10A 110.0 . . ?
N1 C10 H10B 110.0 . . ?
C11 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O6 C11 C10 108.2(17) . . ?
O6 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
O6 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N1 C12 C13 112.4(15) . . ?
N1 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N1 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
O4 C13 C12 111.1(15) . . ?
O4 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
O4 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
O22 C14 C15 108.8(13) . . ?
O22 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
O22 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N3 C15 C14 111.7(14) . . ?
N3 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
N3 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
N3 C16 C17 110.9(12) . . ?
N3 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N3 C16 H16B 109.4 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
O21 C17 C16 108.8(14) . . ?
O21 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
O21 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N3 C18A C2B1 112(3) . . ?
N3 C18A H18A 109.3 . . ?
C2B1 C18A H18A 109.3 . . ?
N3 C18A H18B 109.3 . . ?
C2B1 C18A H18B 109.3 . . ?
H18A C18A H18B 108.0 . . ?
O29 C2B1 C18A 105.8(19) . . ?
O29 C2B1 H2B1 110.6 . . ?
C18A C2B1 H2B1 110.6 . . ?
O29 C2B1 H2B2 110.6 . . ?
C18A C2B1 H2B2 110.6 . . ?
H2B1 C2B1 H2B2 108.7 . . ?
N3 C18B C2B2 108(2) . . ?
N3 C18B H18C 110.2 . . ?
C2B2 C18B H18C 110.2 . . ?
N3 C18B H18D 110.2 . . ?
C2B2 C18B H18D 110.2 . . ?
H18C C18B H18D 108.5 . . ?
O29 C2B2 C18B 113(2) . . ?
O29 C2B2 H2B3 109.0 . . ?
C18B C2B2 H2B3 109.0 . . ?
O29 C2B2 H2B4 109.0 . . ?
C18B C2B2 H2B4 109.0 . . ?
H2B3 C2B2 H2B4 107.8 . . ?
O12 C19 O11 128.2(15) . . ?
O12 C19 C20 116.9(13) . . ?
O11 C19 C20 114.6(15) . . ?
C21A C20 C22A 103(2) . . ?
C22B C20 C21B 110(3) . . ?
C21A C20 C23A 119(2) . . ?
C22A C20 C23A 100(2) . . ?
C22B C20 C23B 109(2) . . ?
C21B C20 C23B 111(2) . . ?
C21A C20 C19 109.8(17) . . ?
C22B C20 C19 112(2) . . ?
C22A C20 C19 107(2) . . ?
C21B C20 C19 108.1(18) . . ?
C23A C20 C19 116.0(17) . . ?
C23B C20 C19 105.7(17) . . ?
C20 C21A H21A 109.5 . . ?
C20 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20 C22A H22A 109.5 . . ?
C20 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20 C23A H23A 109.5 . . ?
C20 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C20 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20 C22B H22D 109.5 . . ?
C20 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20 C23B H23D 109.5 . . ?
C20 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O9 C24 O10 125.1(18) . . ?
O9 C24 C25 118.9(15) . . ?
O10 C24 C25 114.9(19) . . ?
C27 C25 C28 108.3(18) . . ?
C27 C25 C26 111.9(18) . . ?
C28 C25 C26 110.4(16) . . ?
C27 C25 C24 110.2(16) . . ?
C28 C25 C24 106.7(14) . . ?
C26 C25 C24 109.2(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 O8 121.1(16) . . ?
O7 C29 C30 117.7(18) . . ?
O8 C29 C30 120.6(18) . . ?
C32A C30 C33A 110(3) . . ?
C32B C30 C33B 106(3) . . ?
C32B C30 C29 115(3) . . ?
C32A C30 C29 104(3) . . ?
C33A C30 C29 113(2) . . ?
C33B C30 C29 101(2) . . ?
C32A C30 C31A 115(3) . . ?
C33A C30 C31A 109(3) . . ?
C29 C30 C31A 107(2) . . ?
C32B C30 C31B 122(3) . . ?
C33B C30 C31B 103(3) . . ?
C29 C30 C31B 107(2) . . ?
C30 C31A H31A 109.5 . . ?
C30 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30 C32A H32A 109.5 . . ?
C30 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C30 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30 C33A H33A 109.5 . . ?
C30 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C30 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30 C31B H31D 109.5 . . ?
C30 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30 C32B H32D 109.5 . . ?
C30 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C30 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30 C33B H33D 109.5 . . ?
C30 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C30 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
O25 C34 O24 118.5(18) . . ?
O25 C34 C35 120.6(19) . . ?
O24 C34 C35 121(2) . . ?
O25 C34 Y1 58.6(10) . . ?
O24 C34 Y1 60.1(10) . . ?
C35 C34 Y1 177.9(14) . . ?
C34 C35 C37 108.0(17) . . ?
C34 C35 C36 112.0(18) . . ?
C37 C35 C36 109.7(19) . . ?
C34 C35 C38 112.8(18) . . ?
C37 C35 C38 106.3(17) . . ?
C36 C35 C38 108.0(16) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O26 C39 O27 122.0(19) . . ?
O26 C39 C40 120.5(17) . . ?
O27 C39 C40 117.5(17) . . ?
C39 C40 C42A 116(2) . . ?
C39 C40 C41A 113(2) . . ?
C42A C40 C41A 111(3) . . ?
C39 C40 C42B 109(2) . . ?
C39 C40 C41B 103(2) . . ?
C42B C40 C41B 106(3) . . ?
C39 C40 C43B 113(2) . . ?
C42B C40 C43B 116(3) . . ?
C41B C40 C43B 108(3) . . ?
C39 C40 C43A 103(2) . . ?
C42A C40 C43A 103(3) . . ?
C41A C40 C43A 110(3) . . ?
C40 C41A H41A 109.5 . . ?
C40 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40 C42A H42A 109.5 . . ?
C40 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40 C43A H43A 109.5 . . ?
C40 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C40 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C40 C41B H41D 109.5 . . ?
C40 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40 C42B H42D 109.5 . . ?
C40 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C40 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C40 C43B H43D 109.5 . . ?
C40 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C40 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
O28 C44 O23 122.7(17) . . ?
O28 C44 C45 121.5(15) . . ?
O23 C44 C45 115.7(17) . . ?
C48B C45 C46B 89(3) . . ?
C48B C45 C44 108(3) . . ?
C48A C45 C44 110(3) . . ?
C46B C45 C44 106(2) . . ?
C48A C45 C47A 90(3) . . ?
C44 C45 C47A 105(2) . . ?
C48A C45 C46A 136(3) . . ?
C44 C45 C46A 105.3(19) . . ?
C47A C45 C46A 105(3) . . ?
C48B C45 C47B 122(3) . . ?
C46B C45 C47B 116(2) . . ?
C44 C45 C47B 113(2) . . ?
C45 C46A H46A 109.5 . . ?
C45 C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45 C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45 C47A H47A 109.5 . . ?
C45 C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C45 C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45 C48A H48A 109.5 . . ?
C45 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C45 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C45 C46B H46D 109.5 . . ?
C45 C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45 C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45 C47B H47D 109.5 . . ?
C45 C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45 C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45 C48B H48D 109.5 . . ?
C45 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O1 C49A H49A 109.5 . . ?
O1 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
O1 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
O1 C49B H49D 109.5 . . ?
O1 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
O1 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
O16 C50 O15 124.3(16) . . ?
O16 C50 C51 119.9(16) . . ?
O15 C50 C51 115.6(16) . . ?
C54B C51 C53B 119(3) . . ?
C54A C51 C53A 95(3) . . ?
C54A C51 C52A 109(3) . . ?
C53A C51 C52A 123(3) . . ?
C54B C51 C50 116(2) . . ?
C54A C51 C50 107(2) . . ?
C53B C51 C50 113(2) . . ?
C53A C51 C50 108(2) . . ?
C52A C51 C50 113(2) . . ?
C54B C51 C52B 106(3) . . ?
C53B C51 C52B 94(3) . . ?
C50 C51 C52B 104(2) . . ?
C51 C52A H52A 109.5 . . ?
C51 C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51 C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C51 C53A H53A 109.5 . . ?
C51 C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C51 C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C51 C54A H54A 109.5 . . ?
C51 C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C51 C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C51 C52B H52D 109.5 . . ?
C51 C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51 C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51 C53B H53D 109.5 . . ?
C51 C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C51 C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C51 C54B H54D 109.5 . . ?
C51 C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C51 C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
O18 C55 O19 120.4(16) . . ?
O18 C55 C56 121.6(14) . . ?
O19 C55 C56 118.0(16) . . ?
O18 C55 Y3 58.6(9) . . ?
O19 C55 Y3 62.5(8) . . ?
C56 C55 Y3 173.3(11) . . ?
C58A C56 C59A 103(3) . . ?
C58A C56 C57A 116(3) . . ?
C59A C56 C57A 103(3) . . ?
C58B C56 C59B 112(3) . . ?
C58B C56 C57B 114(3) . . ?
C59B C56 C57B 108(3) . . ?
C58A C56 C55 115(2) . . ?
C59A C56 C55 100(2) . . ?
C58B C56 C55 112(2) . . ?
C57A C56 C55 116(2) . . ?
C59B C56 C55 107(2) . . ?
C57B C56 C55 105(2) . . ?
C56 C57A H57A 109.5 . . ?
C56 C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C56 C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C56 C58A H58A 109.5 . . ?
C56 C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C56 C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C56 C59A H59A 109.5 . . ?
C56 C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C56 C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C56 C57B H57D 109.5 . . ?
C56 C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C56 C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C56 C58B H58D 109.5 . . ?
C56 C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C56 C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C56 C59B H59D 109.5 . . ?
C56 C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C56 C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
N4 C60 C61 169(7) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O32 C62 H62A 109.5 . . ?
O32 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O32 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O31 C63 H63A 109.5 . . ?
O31 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O31 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C12 N1 C10 113.5(15) . . ?
C12 N1 C9 112.9(15) . . ?
C10 N1 C9 113.4(14) . . ?
C12 N1 Ni2 107.7(10) . . ?
C10 N1 Ni2 106.7(13) . . ?
C9 N1 Ni2 101.3(12) . . ?
C3 N2 C4 112.4(12) . . ?
C3 N2 C6 113.0(12) . . ?
C4 N2 C6 112.7(12) . . ?
C3 N2 Ni1 103.9(9) . . ?
C4 N2 Ni1 111.5(9) . . ?
C6 N2 Ni1 102.5(9) . . ?
C15 N3 C16 114.0(12) . . ?
C15 N3 C18B 114.5(14) . . ?
C16 N3 C18B 107(2) . . ?
C15 N3 C18A 110.3(14) . . ?
C16 N3 C18A 118(2) . . ?
C15 N3 Ni4 105.6(10) . . ?
C16 N3 Ni4 109.9(9) . . ?
C18B N3 Ni4 105.2(16) . . ?
C18A N3 Ni4 96.9(16) . . ?
C49B O1 Ni2 121.4(15) . . ?
C49A O1 Ni2 102.8(15) . . ?
C49B O1 Ni1 101.1(14) . . ?
C49A O1 Ni1 121.4(15) . . ?
Ni2 O1 Ni1 128.8(5) . . ?
C49B O1 Ni3 118.8(17) . . ?
C49A O1 Ni3 116.6(17) . . ?
Ni2 O1 Ni3 93.8(4) . . ?
Ni1 O1 Ni3 88.7(4) . . ?
C7B O2 Ni1 111.1(11) . . ?
C7A O2 Ni1 112.0(11) . . ?
C7B O2 Y1 114(3) . . ?
C7A O2 Y1 107(3) . . ?
Ni1 O2 Y1 112.6(4) . . ?
C7B O2 Y2 111(3) . . ?
C7A O2 Y2 118(3) . . ?
Ni1 O2 Y2 98.6(4) . . ?
Y1 O2 Y2 109.1(4) . . ?
C2 O3 Ni1 107.8(9) . . ?
C2 O3 Ni3 121.3(9) . . ?
Ni1 O3 Ni3 94.7(4) . . ?
C2 O3 Y2 123.8(9) . . ?
Ni1 O3 Y2 103.9(4) . . ?
Ni3 O3 Y2 100.4(4) . . ?
C13 O4 Ni2 106.3(8) . . ?
C13 O4 Ni3 119.4(10) . . ?
Ni2 O4 Ni3 98.0(4) . . ?
C13 O4 Y2 123.5(9) . . ?
Ni2 O4 Y2 104.1(4) . . ?
Ni3 O4 Y2 101.7(4) . . ?
C8 O5 Ni2 107.1(9) . . ?
C8 O5 Y1 119.7(9) . . ?
Ni2 O5 Y1 112.2(4) . . ?
C8 O5 Y2 113.7(8) . . ?
Ni2 O5 Y2 95.5(4) . . ?
Y1 O5 Y2 106.1(4) . . ?
C29 O7 Ni2 130.2(12) . . ?
C29 O8 Y1 132.7(14) . . ?
C24 O9 Y1 126.5(13) . . ?
C24 O10 Ni1 132.8(13) . . ?
C19 O11 Ni1 127.6(11) . . ?
C19 O12 Ni3 122.1(10) . . ?
C1 O13 Ni4 126.1(9) . . ?
C1 O13 Y2 130.4(9) . . ?
Ni4 O13 Y2 95.9(4) . . ?
C1 O14 Ni3 123.6(9) . . ?
C1 O14 Y3 97.6(8) . . ?
Ni3 O14 Y3 133.3(5) . . ?
C50 O15 Ni3 128.0(11) . . ?
C50 O16 Y3 143.2(12) . . ?
C55 O18 Y3 95.2(10) . . ?
C55 O19 Y3 89.5(10) . . ?
C1 O20 Y3 146.1(9) . 3_766 ?
C1 O20 Y3 93.1(8) . . ?
Y3 O20 Y3 112.4(4) 3_766 . ?
C17 O21 Ni4 106.4(8) . . ?
C17 O21 Y3 125.6(9) . 3_766 ?
Ni4 O21 Y3 127.7(5) . 3_766 ?
C44 O23 Ni4 133.7(12) . . ?
C34 O24 Y1 92.2(12) . . ?
C34 O25 Y1 95.3(12) . . ?
C39 O26 Y1 132.7(12) . . ?
C39 O27 Y2 145.6(12) . . ?
C44 O28 Y2 132.8(11) . . ?
C2B1 O29 Ni4 113.1(13) . . ?
C2B2 O29 Ni4 110.6(14) . . ?
C2B1 O29 Y2 130(3) . . ?
C2B2 O29 Y2 136(3) . . ?
Ni4 O29 Y2 106.7(4) . . ?
C5 O30 H30 109.5 . . ?
C63 O31 H31 109.5 . . ?
C62 O32 H32 109.5 . . ?
O10 Ni1 O3 177.0(4) . . ?
O10 Ni1 O11 84.7(4) . . ?
O3 Ni1 O11 97.7(4) . . ?
O10 Ni1 O2 96.1(4) . . ?
O3 Ni1 O2 81.3(4) . . ?
O11 Ni1 O2 172.9(4) . . ?
O10 Ni1 N2 94.6(4) . . ?
O3 Ni1 N2 83.5(4) . . ?
O11 Ni1 N2 91.0(5) . . ?
O2 Ni1 N2 82.0(4) . . ?
O10 Ni1 O1 98.1(4) . . ?
O3 Ni1 O1 84.0(4) . . ?
O11 Ni1 O1 87.9(4) . . ?
O2 Ni1 O1 98.9(4) . . ?
N2 Ni1 O1 167.2(4) . . ?
O10 Ni1 Y2 137.0(3) . . ?
O3 Ni1 Y2 41.2(3) . . ?
O11 Ni1 Y2 137.0(3) . . ?
O2 Ni1 Y2 44.2(3) . . ?
N2 Ni1 Y2 94.6(3) . . ?
O1 Ni1 Y2 77.7(3) . . ?
O4 Ni2 O7 177.8(5) . . ?
O4 Ni2 O1 82.0(4) . . ?
O7 Ni2 O1 100.2(5) . . ?
O4 Ni2 N1 85.5(5) . . ?
O7 Ni2 N1 92.3(6) . . ?
O1 Ni2 N1 164.5(5) . . ?
O4 Ni2 O5 84.3(4) . . ?
O7 Ni2 O5 95.5(4) . . ?
O1 Ni2 O5 103.2(4) . . ?
N1 Ni2 O5 84.4(5) . . ?
O4 Ni2 O6 94.7(4) . . ?
O7 Ni2 O6 84.9(5) . . ?
O1 Ni2 O6 92.3(5) . . ?
N1 Ni2 O6 79.7(6) . . ?
O5 Ni2 O6 164.1(5) . . ?
O4 Ni2 Y2 41.0(3) . . ?
O7 Ni2 Y2 139.6(3) . . ?
O1 Ni2 Y2 79.2(3) . . ?
N1 Ni2 Y2 97.2(4) . . ?
O5 Ni2 Y2 47.0(3) . . ?
O6 Ni2 Y2 135.4(3) . . ?
O14 Ni3 O4 87.7(4) . . ?
O14 Ni3 O12 97.3(4) . . ?
O4 Ni3 O12 174.1(4) . . ?
O14 Ni3 O3 90.9(4) . . ?
O4 Ni3 O3 85.0(4) . . ?
O12 Ni3 O3 91.8(4) . . ?
O14 Ni3 O15 86.8(4) . . ?
O4 Ni3 O15 98.0(4) . . ?
O12 Ni3 O15 85.4(4) . . ?
O3 Ni3 O15 176.1(4) . . ?
O14 Ni3 O1 165.5(4) . . ?
O4 Ni3 O1 78.8(4) . . ?
O12 Ni3 O1 96.0(4) . . ?
O3 Ni3 O1 83.0(4) . . ?
O15 Ni3 O1 100.0(4) . . ?
O14 Ni3 Y2 87.6(3) . . ?
O4 Ni3 Y2 42.3(3) . . ?
O12 Ni3 Y2 134.4(3) . . ?
O3 Ni3 Y2 42.7(3) . . ?
O15 Ni3 Y2 140.2(3) . . ?
O1 Ni3 Y2 79.0(3) . . ?
O13 Ni4 O29 82.8(4) . . ?
O13 Ni4 O21 97.1(4) . . ?
O29 Ni4 O21 100.8(4) . . ?
O13 Ni4 O23 91.3(4) . . ?
O29 Ni4 O23 92.1(4) . . ?
O21 Ni4 O23 165.4(4) . . ?
O13 Ni4 N3 168.0(5) . . ?
O29 Ni4 N3 85.5(5) . . ?
O21 Ni4 N3 82.6(4) . . ?
O23 Ni4 N3 91.6(5) . . ?
O13 Ni4 O22 109.6(4) . . ?
O29 Ni4 O22 164.7(4) . . ?
O21 Ni4 O22 86.9(4) . . ?
O23 Ni4 O22 79.1(4) . . ?
N3 Ni4 O22 82.4(5) . . ?
O13 Ni4 Y2 48.4(3) . . ?
O29 Ni4 Y2 38.9(3) . . ?
O21 Ni4 Y2 117.4(3) . . ?
O23 Ni4 Y2 77.1(3) . . ?
N3 Ni4 Y2 121.3(4) . . ?
O22 Ni4 Y2 146.5(3) . . ?
O8 Y1 O26 157.5(5) . . ?
O8 Y1 O9 80.2(5) . . ?
O26 Y1 O9 115.5(5) . . ?
O8 Y1 O5 89.8(4) . . ?
O26 Y1 O5 86.2(4) . . ?
O9 Y1 O5 142.9(4) . . ?
O8 Y1 O2 116.6(4) . . ?
O26 Y1 O2 83.5(4) . . ?
O9 Y1 O2 78.7(4) . . ?
O5 Y1 O2 74.1(4) . . ?
O8 Y1 O25 89.8(5) . . ?
O26 Y1 O25 79.4(4) . . ?
O9 Y1 O25 76.0(5) . . ?
O5 Y1 O25 140.1(4) . . ?
O2 Y1 O25 139.4(4) . . ?
O8 Y1 O24 79.9(5) . . ?
O26 Y1 O24 77.8(4) . . ?
O9 Y1 O24 125.5(4) . . ?
O5 Y1 O24 87.0(4) . . ?
O2 Y1 O24 154.3(4) . . ?
O25 Y1 O24 53.7(4) . . ?
O8 Y1 C34 85.5(5) . . ?
O26 Y1 C34 76.1(5) . . ?
O9 Y1 C34 100.6(6) . . ?
O5 Y1 C34 114.2(6) . . ?
O2 Y1 C34 157.1(5) . . ?
O25 Y1 C34 26.1(5) . . ?
O24 Y1 C34 27.7(5) . . ?
O8 Y1 Y2 114.8(3) . . ?
O26 Y1 Y2 74.6(3) . . ?
O9 Y1 Y2 114.8(3) . . ?
O5 Y1 Y2 39.2(3) . . ?
O2 Y1 Y2 36.7(3) . . ?
O25 Y1 Y2 154.0(3) . . ?
O24 Y1 Y2 119.7(3) . . ?
C34 Y1 Y2 141.2(5) . . ?
O29 Y2 O28 89.8(4) . . ?
O29 Y2 O4 139.3(3) . . ?
O28 Y2 O4 84.0(4) . . ?
O29 Y2 O3 89.3(3) . . ?
O28 Y2 O3 142.6(4) . . ?
O4 Y2 O3 72.9(3) . . ?
O29 Y2 O27 77.7(3) . . ?
O28 Y2 O27 76.3(4) . . ?
O4 Y2 O27 138.2(4) . . ?
O3 Y2 O27 139.5(4) . . ?
O29 Y2 O2 100.3(3) . . ?
O28 Y2 O2 147.5(4) . . ?
O4 Y2 O2 106.4(3) . . ?
O3 Y2 O2 68.9(3) . . ?
O27 Y2 O2 75.9(4) . . ?
O29 Y2 O5 150.8(3) . . ?
O28 Y2 O5 89.0(4) . . ?
O4 Y2 O5 69.5(3) . . ?
O3 Y2 O5 108.9(3) . . ?
O27 Y2 O5 73.6(3) . . ?
O2 Y2 O5 67.3(3) . . ?
O29 Y2 O13 66.7(3) . . ?
O28 Y2 O13 75.1(4) . . ?
O4 Y2 O13 72.9(3) . . ?
O3 Y2 O13 70.3(3) . . ?
O27 Y2 O13 133.8(3) . . ?
O2 Y2 O13 137.2(3) . . ?
O5 Y2 O13 140.4(3) . . ?
O29 Y2 Ni3 117.2(2) . . ?
O28 Y2 Ni3 114.4(3) . . ?
O4 Y2 Ni3 36.0(2) . . ?
O3 Y2 Ni3 36.9(2) . . ?
O27 Y2 Ni3 160.4(3) . . ?
O2 Y2 Ni3 88.4(2) . . ?
O5 Y2 Ni3 89.7(2) . . ?
O13 Y2 Ni3 65.8(2) . . ?
O29 Y2 Ni2 170.3(3) . . ?
O28 Y2 Ni2 96.3(3) . . ?
O4 Y2 Ni2 34.8(2) . . ?
O3 Y2 Ni2 81.3(2) . . ?
O27 Y2 Ni2 111.0(2) . . ?
O2 Y2 Ni2 78.6(2) . . ?
O5 Y2 Ni2 37.5(2) . . ?
O13 Y2 Ni2 107.5(2) . . ?
Ni3 Y2 Ni2 53.30(5) . . ?
O29 Y2 Ni4 34.4(2) . . ?
O28 Y2 Ni4 70.1(3) . . ?
O4 Y2 Ni4 107.4(2) . . ?
O3 Y2 Ni4 89.1(2) . . ?
O27 Y2 Ni4 100.0(2) . . ?
O2 Y2 Ni4 131.5(2) . . ?
O5 Y2 Ni4 159.1(2) . . ?
O13 Y2 Ni4 35.7(2) . . ?
Ni3 Y2 Ni4 99.14(6) . . ?
Ni2 Y2 Ni4 142.15(7) . . ?
O29 Y2 Ni1 106.7(3) . . ?
O28 Y2 Ni1 162.2(3) . . ?
O4 Y2 Ni1 79.2(3) . . ?
O3 Y2 Ni1 34.9(2) . . ?
O27 Y2 Ni1 113.1(3) . . ?
O2 Y2 Ni1 37.2(2) . . ?
O5 Y2 Ni1 79.8(2) . . ?
O13 Y2 Ni1 105.0(2) . . ?
Ni3 Y2 Ni1 52.39(5) . . ?
Ni2 Y2 Ni1 66.49(6) . . ?
Ni4 Y2 Ni1 120.56(7) . . ?
O21 Y3 O20 76.5(3) 3_766 3_766 ?
O21 Y3 O16 91.2(4) 3_766 . ?
O20 Y3 O16 141.8(4) 3_766 . ?
O21 Y3 O14 165.3(3) 3_766 . ?
O20 Y3 O14 114.4(3) 3_766 . ?
O16 Y3 O14 74.1(4) . . ?
O21 Y3 O18 93.4(4) 3_766 . ?
O20 Y3 O18 136.8(4) 3_766 . ?
O16 Y3 O18 79.0(4) . . ?
O14 Y3 O18 85.0(4) . . ?
O21 Y3 O17 95.9(4) 3_766 . ?
O20 Y3 O17 70.3(3) 3_766 . ?
O16 Y3 O17 75.3(4) . . ?
O14 Y3 O17 79.6(4) . . ?
O18 Y3 O17 152.8(4) . . ?
O21 Y3 O20 140.2(3) 3_766 . ?
O20 Y3 O20 67.6(4) 3_766 . ?
O16 Y3 O20 127.8(4) . . ?
O14 Y3 O20 54.1(3) . . ?
O18 Y3 O20 101.0(3) . . ?
O17 Y3 O20 88.0(3) . . ?
O21 Y3 O19 90.3(4) 3_766 . ?
O20 Y3 O19 83.7(3) 3_766 . ?
O16 Y3 O19 133.1(4) . . ?
O14 Y3 O19 100.4(3) . . ?
O18 Y3 O19 54.1(3) . . ?
O17 Y3 O19 151.0(3) . . ?
O20 Y3 O19 69.7(3) . . ?
O21 Y3 C55 94.5(4) 3_766 . ?
O20 Y3 C55 111.7(4) 3_766 . ?
O16 Y3 C55 105.2(5) . . ?
O14 Y3 C55 90.5(4) . . ?
O18 Y3 C55 26.2(4) . . ?
O17 Y3 C55 169.6(4) . . ?
O20 Y3 C55 83.6(4) . . ?
O19 Y3 C55 28.0(4) . . ?
O21 Y3 C1 167.9(4) 3_766 . ?
O20 Y3 C1 93.6(4) 3_766 . ?
O16 Y3 C1 100.8(4) . . ?
O14 Y3 C1 26.7(3) . . ?
O18 Y3 C1 89.2(4) . . ?
O17 Y3 C1 87.1(4) . . ?
O20 Y3 C1 28.0(3) . . ?
O19 Y3 C1 81.6(4) . . ?
C55 Y3 C1 82.6(4) . . ?
O21 Y3 Y3 109.9(2) 3_766 3_766 ?
O20 Y3 Y3 35.0(2) 3_766 3_766 ?
O16 Y3 Y3 147.0(3) . 3_766 ?
O14 Y3 Y3 83.0(2) . 3_766 ?
O18 Y3 Y3 122.9(3) . 3_766 ?
O17 Y3 Y3 77.4(2) . 3_766 ?
O20 Y3 Y3 32.6(2) . 3_766 ?
O19 Y3 Y3 73.8(2) . 3_766 ?
C55 Y3 Y3 98.4(4) . 3_766 ?
C1 Y3 Y3 59.3(3) . 3_766 ?
Y3 O17 H1W 110(10) . . ?
Y3 O17 H2W 114(7) . . ?
H1W O17 H2W 115(10) . . ?
C11 O6 Ni2 111.9(11) . . ?
C11 O6 H1M 107(10) . . ?
Ni2 O6 H1M 85(10) . . ?
C14 O22 Ni4 108.0(10) . . ?
C14 O22 H2M 101(6) . . ?
Ni4 O22 H2M 118(10) . . ?

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
O3 C2 C3 N2 51.7(18) . . . . ?
N2 C4 C5 O30 -61.9(19) . . . . ?
N2 C6 C7A O2 34(6) . . . . ?
N2 C6 C7B O2 48(5) . . . . ?
O5 C8 C9 N1 -43(2) . . . . ?
N1 C10 C11 O6 51(2) . . . . ?
N1 C12 C13 O4 -43.1(18) . . . . ?
O22 C14 C15 N3 54(2) . . . . ?
N3 C16 C17 O21 41.2(17) . . . . ?
N3 C18A C2B1 O29 -51(6) . . . . ?
N3 C18B C2B2 O29 -45(6) . . . . ?
O12 C19 C20 C21A -128(2) . . . . ?
O11 C19 C20 C21A 57(2) . . . . ?
O12 C19 C20 C22B 70(3) . . . . ?
O11 C19 C20 C22B -104(2) . . . . ?
O12 C19 C20 C22A 121(2) . . . . ?
O11 C19 C20 C22A -53(2) . . . . ?
O12 C19 C20 C21B -168.0(18) . . . . ?
O11 C19 C20 C21B 18(2) . . . . ?
O12 C19 C20 C23A 11(2) . . . . ?
O11 C19 C20 C23A -163.5(17) . . . . ?
O12 C19 C20 C23B -48.6(19) . . . . ?
O11 C19 C20 C23B 136.9(17) . . . . ?
O9 C24 C25 C27 -110(2) . . . . ?
O10 C24 C25 C27 59(2) . . . . ?
O9 C24 C25 C28 132(2) . . . . ?
O10 C24 C25 C28 -59(2) . . . . ?
O9 C24 C25 C26 13(3) . . . . ?
O10 C24 C25 C26 -178.1(17) . . . . ?
O7 C29 C30 C32B 47(4) . . . . ?
O8 C29 C30 C32B -123(3) . . . . ?
O7 C29 C30 C32A 101(3) . . . . ?
O8 C29 C30 C32A -70(3) . . . . ?
O7 C29 C30 C33A -18(4) . . . . ?
O8 C29 C30 C33A 171(3) . . . . ?
O7 C29 C30 C33B -66(3) . . . . ?
O8 C29 C30 C33B 123(3) . . . . ?
O7 C29 C30 C31A -138(3) . . . . ?
O8 C29 C30 C31A 51(3) . . . . ?
O7 C29 C30 C31B -174(3) . . . . ?
O8 C29 C30 C31B 15(4) . . . . ?
O25 C34 C35 C37 71(3) . . . . ?
O24 C34 C35 C37 -111(2) . . . . ?
O25 C34 C35 C36 -167.7(18) . . . . ?
O24 C34 C35 C36 10(3) . . . . ?
O25 C34 C35 C38 -46(3) . . . . ?
O24 C34 C35 C38 132.0(19) . . . . ?
O26 C39 C40 C42A -174(2) . . . . ?
O27 C39 C40 C42A 6(3) . . . . ?
O26 C39 C40 C41A -44(3) . . . . ?
O27 C39 C40 C41A 135(3) . . . . ?
O26 C39 C40 C42B 167(2) . . . . ?
O27 C39 C40 C42B -13(3) . . . . ?
O26 C39 C40 C41B -80(3) . . . . ?
O27 C39 C40 C41B 99(3) . . . . ?
O26 C39 C40 C43B 37(3) . . . . ?
O27 C39 C40 C43B -144(2) . . . . ?
O26 C39 C40 C43A 75(3) . . . . ?
O27 C39 C40 C43A -106(3) . . . . ?
O28 C44 C45 C48B 154(3) . . . . ?
O23 C44 C45 C48B -30(3) . . . . ?
O28 C44 C45 C48A 127(3) . . . . ?
O23 C44 C45 C48A -57(3) . . . . ?
O28 C44 C45 C46B -112(2) . . . . ?
O23 C44 C45 C46B 64(2) . . . . ?
O28 C44 C45 C47A 32(3) . . . . ?
O23 C44 C45 C47A -152(2) . . . . ?
O28 C44 C45 C46A -79(2) . . . . ?
O23 C44 C45 C46A 97(2) . . . . ?
O28 C44 C45 C47B 15(3) . . . . ?
O23 C44 C45 C47B -169(2) . . . . ?
O16 C50 C51 C54B 152(3) . . . . ?
O15 C50 C51 C54B -34(3) . . . . ?
O16 C50 C51 C54A 131(3) . . . . ?
O15 C50 C51 C54A -55(3) . . . . ?
O16 C50 C51 C53B 8(3) . . . . ?
O15 C50 C51 C53B -177(2) . . . . ?
O16 C50 C51 C53A 29(3) . . . . ?
O15 C50 C51 C53A -156(2) . . . . ?
O16 C50 C51 C52A -110(3) . . . . ?
O15 C50 C51 C52A 65(3) . . . . ?
O16 C50 C51 C52B -93(3) . . . . ?
O15 C50 C51 C52B 82(3) . . . . ?
O18 C55 C56 C58A -151(3) . . . . ?
O19 C55 C56 C58A 27(3) . . . . ?
O18 C55 C56 C59A 100(2) . . . . ?
O19 C55 C56 C59A -82(2) . . . . ?
O18 C55 C56 C58B -178(3) . . . . ?
O19 C55 C56 C58B 1(3) . . . . ?
O18 C55 C56 C57A -11(3) . . . . ?
O19 C55 C56 C57A 167(3) . . . . ?
O18 C55 C56 C59B 60(3) . . . . ?
O19 C55 C56 C59B -122(2) . . . . ?
O18 C55 C56 C57B -54(3) . . . . ?
O19 C55 C56 C57B 124(2) . . . . ?
C13 C12 N1 C10 -98.3(18) . . . . ?
C13 C12 N1 C9 130.8(16) . . . . ?
C13 C12 N1 Ni2 19.7(16) . . . . ?
C11 C10 N1 C12 66(2) . . . . ?
C11 C10 N1 C9 -163.1(18) . . . . ?
C11 C10 N1 Ni2 -52.4(18) . . . . ?
C8 C9 N1 C12 -67(2) . . . . ?
C8 C9 N1 C10 162.0(16) . . . . ?
C8 C9 N1 Ni2 48.0(17) . . . . ?
C2 C3 N2 C4 95.2(16) . . . . ?
C2 C3 N2 C6 -135.8(14) . . . . ?
C2 C3 N2 Ni1 -25.6(15) . . . . ?
C5 C4 N2 C3 81.5(17) . . . . ?
C5 C4 N2 C6 -47.6(17) . . . . ?
C5 C4 N2 Ni1 -162.2(11) . . . . ?
C7A C6 N2 C3 65(3) . . . . ?
C7B C6 N2 C3 58(3) . . . . ?
C7A C6 N2 C4 -166(3) . . . . ?
C7B C6 N2 C4 -173(3) . . . . ?
C7A C6 N2 Ni1 -46(3) . . . . ?
C7B C6 N2 Ni1 -53(3) . . . . ?
C14 C15 N3 C16 72.2(18) . . . . ?
C14 C15 N3 C18B -164(2) . . . . ?
C14 C15 N3 C18A -152(2) . . . . ?
C14 C15 N3 Ni4 -48.5(15) . . . . ?
C17 C16 N3 C15 -130.0(14) . . . . ?
C17 C16 N3 C18B 102.1(16) . . . . ?
C17 C16 N3 C18A 98.1(18) . . . . ?
C17 C16 N3 Ni4 -11.7(16) . . . . ?
C2B2 C18B N3 C15 158(3) . . . . ?
C2B2 C18B N3 C16 -75(4) . . . . ?
C2B2 C18B N3 Ni4 42(4) . . . . ?
C2B1 C18A N3 C15 164(3) . . . . ?
C2B1 C18A N3 C16 -63(4) . . . . ?
C2B1 C18A N3 Ni4 54(4) . . . . ?
C6 C7B O2 Ni1 -16(6) . . . . ?
C6 C7B O2 Y1 112(4) . . . . ?
C6 C7B O2 Y2 -124(4) . . . . ?
C6 C7A O2 Ni1 -1(6) . . . . ?
C6 C7A O2 Y1 122(4) . . . . ?
C6 C7A O2 Y2 -115(4) . . . . ?
C3 C2 O3 Ni1 -49.3(14) . . . . ?
C3 C2 O3 Ni3 -156.6(9) . . . . ?
C3 C2 O3 Y2 72.0(15) . . . . ?
C12 C13 O4 Ni2 43.0(14) . . . . ?
C12 C13 O4 Ni3 152.3(10) . . . . ?
C12 C13 O4 Y2 -77.0(14) . . . . ?
C9 C8 O5 Ni2 11.9(15) . . . . ?
C9 C8 O5 Y1 -117.1(13) . . . . ?
C9 C8 O5 Y2 116.1(12) . . . . ?
O8 C29 O7 Ni2 -5(4) . . . . ?
C30 C29 O7 Ni2 -175.9(14) . . . . ?
O7 C29 O8 Y1 55(3) . . . . ?
C30 C29 O8 Y1 -134.8(18) . . . . ?
O10 C24 O9 Y1 51(3) . . . . ?
C25 C24 O9 Y1 -141.2(14) . . . . ?
O9 C24 O10 Ni1 -7(3) . . . . ?
C25 C24 O10 Ni1 -175.2(10) . . . . ?
O12 C19 O11 Ni1 11(2) . . . . ?
C20 C19 O11 Ni1 -175.3(8) . . . . ?
O11 C19 O12 Ni3 -27(2) . . . . ?
C20 C19 O12 Ni3 159.3(9) . . . . ?
O14 C1 O13 Ni4 168.1(10) . . . . ?
O20 C1 O13 Ni4 -6.0(18) . . . . ?
O14 C1 O13 Y2 26(2) . . . . ?
O20 C1 O13 Y2 -148.2(9) . . . . ?
O13 C1 O14 Ni3 -32.6(19) . . . . ?
O20 C1 O14 Ni3 141.9(9) . . . . ?
Y3 C1 O14 Ni3 156.9(10) . . . . ?
O13 C1 O14 Y3 170.5(13) . . . . ?
O20 C1 O14 Y3 -15.0(12) . . . . ?
O16 C50 O15 Ni3 -15(3) . . . . ?
C51 C50 O15 Ni3 170.3(12) . . . . ?
O15 C50 O16 Y3 -43(3) . . . . ?
C51 C50 O16 Y3 131.1(16) . . . . ?
O19 C55 O18 Y3 9.6(16) . . . . ?
C56 C55 O18 Y3 -172.2(13) . . . . ?
O18 C55 O19 Y3 -9.2(15) . . . . ?
C56 C55 O19 Y3 172.5(13) . . . . ?
O13 C1 O20 Y3 50(2) . . . 3_766 ?
O14 C1 O20 Y3 -125.3(13) . . . 3_766 ?
Y3 C1 O20 Y3 -139.7(15) . . . 3_766 ?
O13 C1 O20 Y3 -170.7(12) . . . . ?
O14 C1 O20 Y3 14.5(11) . . . . ?
C16 C17 O21 Ni4 -50.0(13) . . . . ?
C16 C17 O21 Y3 124.4(11) . . . 3_766 ?
O28 C44 O23 Ni4 7(3) . . . . ?
C45 C44 O23 Ni4 -169.3(11) . . . . ?
O25 C34 O24 Y1 -4.4(19) . . . . ?
C35 C34 O24 Y1 177.9(17) . . . . ?
O24 C34 O25 Y1 4.4(19) . . . . ?
C35 C34 O25 Y1 -177.8(16) . . . . ?
O27 C39 O26 Y1 -16(3) . . . . ?
C40 C39 O26 Y1 163.1(13) . . . . ?
O26 C39 O27 Y2 8(4) . . . . ?
C40 C39 O27 Y2 -170.9(14) . . . . ?
O23 C44 O28 Y2 17(3) . . . . ?
C45 C44 O28 Y2 -167.7(12) . . . . ?
C18A C2B1 O29 Ni4 18(5) . . . . ?
C18A C2B1 O29 Y2 -122(3) . . . . ?
C18B C2B2 O29 Ni4 22(6) . . . . ?
C18B C2B2 O29 Y2 -124(3) . . . . ?
C10 C11 O6 Ni2 -24.4(18) . . . . ?
C15 C14 O22 Ni4 -29.6(17) . . . . ?

_refine_diff_density_max         1.841
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.152




# start Validation Reply Form
_vrf_PLAT213_1                   
;
PROBLEM: Atom C2              has ADP max/min Ratio .....        4.7 prolat
RESPONSE: it is a slightly oblate ellipsoid but not relevant for modelling a site splitting
;
_vrf_PLAT230_1                   
;
PROBLEM: Hirshfeld Test Diff for    O1     --  C49     ..        8.2 s.u.  
RESPONSE: it is normal in this kind of big molecules, not due to refinement issues
;
_vrf_PLAT201_2                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         21 Report
RESPONSE: these are part of split atoms due to methyl groups disordered wich cannot be
further refined as anisotropic
;
_vrf_PLAT415_2                   
;
PROBLEM: Short Inter D-H..H-X       H31    ..  H62C    ..       1.67 Ang.  
RESPONSE: these are solvent methanol O-H hydrogen atoms which were geometrically 
placed
;
_vrf_PLAT342_2                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02604 Ang.  
RESPONSE: this is due to crystal quality limitations
;
_vrf_PLAT413_2                   
;
PROBLEM: Short Inter XH3 .. XHn     H61C   ..  H62A    ..       1.92 Ang.  
RESPONSE: these are acetonitrile and methanol solvent hydrogen atoms geometrically placed
;
_vrf_PLAT414_2                   
;
PROBLEM: Short Intra D-H..H-X       H1F    ..  H11A    ..       1.86 Ang.  
RESPONSE: this involved the coordinated O-H ligand hydrogen atom which was
placed due to the hydrogen bond contact
;
_vrf_PLAT420_2                   
;
PROBLEM: D-H Without Acceptor       O31    --  H31    ...     Please Check 
RESPONSE: this is the methanol solvent O-H group where H was geomtrically placed
;
_vrf_RINTA01_3                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: this is due to crystal quality limitations
;
_vrf_PLAT020_3                   
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.240 Report
RESPONSE: this is due to crystal quality limitations
;
_vrf_PLAT026_3                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         33 %     
RESPONSE: this is due to crystal quality limitations
;
_vrf_PLAT213_3                   
;
PROBLEM: Atom C20             has ADP max/min Ratio .....        4.2 oblate
RESPONSE: it is a slightly oblate ellipsoid but not relevant for modelling a site splitting
;
_vrf_PLAT214_3                   
;
PROBLEM: Atom C63     (Anion/Solvent) ADP max/min Ratio          5.5 prolat
RESPONSE: it is a slightly oblate ellipsoid but not relevant for modelling a site splitting
most with a solvent molecule
;
_vrf_PLAT341_3                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02818 Ang.  
RESPONSE: this is due to crystal quality limitations
;
_vrf_PLAT420_3                   
;
PROBLEM: D-H Without Acceptor       O31    --  H31    ...     Please Check 
RESPONSE: this is the methanol solvent O-H group where H was geomtrically placed
;
# end Validation Reply Form
