# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_Ni9L1
_database_code_depnum_ccdc_archive 'CCDC 1816596'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_audit_creation_date             2018-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        Ni9L1
_chemical_formula_moiety         'C60.18 H60.18 N6 Ni9 O36'
_chemical_formula_sum            'C60.18 H60.18 N6 Ni9 O36'
_chemical_formula_weight         1971.90
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   17.738(2)
_cell_length_b                   26.380(3)
_cell_length_c                   21.689(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.9356(13)
_cell_angle_gamma                90
_cell_volume                     10094.5(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      2.434
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1377 before and 0.0455 after correction. The Ratio of minimum to maximum transmission is 0.7191. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4013
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            122686
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.213
_diffrn_reflns_theta_min         1.219
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21721
_reflns_number_total             24940
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         24940
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+6.5419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(H33A)=Sof(H33B)=1-FVAR(1)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(1)
3.a Rotating group:
 O31(H31D,H31E), O32(H32A,H32B), O33(H33A,H33B), O34(H34A,H34B), O35(H35A,
 H35B), O36(H36A,H36B)
3.b Ternary CH refined with riding coordinates:
 O25(H25), O26(H26A), O27(H27A), O28(H28A), O29(H29), O30(H30)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C13(H13), C16(H16), C17(H17), C18(H18),
 C23(H23), C26(H26), C27(H27), C28(H28), C33(H33), C36(H36), C37(H37), C38(H38),
  C43(H43), C46(H46), C47(H47), C48(H48), C53(H53), C56(H56), C57(H57), C58(H58)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C31(H31A,H31B,
 H31C), C41(H41A,H41B,H41C), C51(H51A,H51B,H51C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.30153(14) 0.81887(9) 0.78547(11) 0.0347(5) Uani 1 1 d . . . . .
H1A H 0.252180 0.820891 0.801891 0.052 Uiso 1 1 calc GR . . . .
H1B H 0.312703 0.851327 0.766389 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.340926 0.811352 0.819305 0.052 Uiso 1 1 calc GR . . . .
C2 C 0.29963(12) 0.77746(7) 0.73754(9) 0.0235(4) Uani 1 1 d . . . . .
C3 C 0.36479(11) 0.77094(8) 0.70635(9) 0.0229(4) Uani 1 1 d . . . . .
H3 H 0.407773 0.790837 0.720507 0.027 Uiso 1 1 calc R . . . .
C4 C 0.37268(10) 0.73859(7) 0.65727(8) 0.0172(3) Uani 1 1 d . . . . .
C5 C 0.44482(10) 0.74143(7) 0.62648(8) 0.0177(3) Uani 1 1 d . . . . .
C6 C 0.50376(11) 0.77606(8) 0.64125(9) 0.0232(4) Uani 1 1 d . . . . .
H6 H 0.500501 0.800646 0.672866 0.028 Uiso 1 1 calc R . . . .
C7 C 0.56679(11) 0.77367(8) 0.60883(10) 0.0264(4) Uani 1 1 d . . . . .
H7 H 0.607748 0.796456 0.618661 0.032 Uiso 1 1 calc R . . . .
C8 C 0.57058(11) 0.73810(8) 0.56187(9) 0.0244(4) Uani 1 1 d . . . . .
H8 H 0.613618 0.736094 0.539298 0.029 Uiso 1 1 calc R . . . .
C9 C 0.50960(10) 0.70579(7) 0.54920(8) 0.0194(4) Uani 1 1 d . . . . .
C10 C 0.50329(10) 0.66717(7) 0.49763(9) 0.0201(4) Uani 1 1 d . . . . .
C11 C 0.35115(15) 0.57911(9) 0.79289(11) 0.0379(5) Uani 1 1 d . . . . .
H11A H 0.399054 0.569756 0.777106 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.327530 0.548791 0.808593 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.360979 0.603797 0.826524 0.057 Uiso 1 1 calc GR . . . .
C12 C 0.29866(11) 0.60214(8) 0.74130(9) 0.0239(4) Uani 1 1 d . . . . .
C13 C 0.25813(11) 0.56822(7) 0.69922(9) 0.0217(4) Uani 1 1 d . . . . .
H13 H 0.259446 0.533345 0.710186 0.026 Uiso 1 1 calc R . . . .
C14 C 0.21705(10) 0.58102(7) 0.64396(8) 0.0164(3) Uani 1 1 d . . . . .
C15 C 0.18006(10) 0.53902(7) 0.60471(8) 0.0172(3) Uani 1 1 d . . . . .
C16 C 0.16921(12) 0.48950(8) 0.62395(9) 0.0258(4) Uani 1 1 d . . . . .
H16 H 0.186340 0.479189 0.664986 0.031 Uiso 1 1 calc R . . . .
C17 C 0.13279(14) 0.45529(8) 0.58195(10) 0.0317(5) Uani 1 1 d . . . . .
H17 H 0.125179 0.421214 0.594045 0.038 Uiso 1 1 calc R . . . .
C18 C 0.10766(13) 0.47119(8) 0.52236(10) 0.0279(4) Uani 1 1 d . . . . .
H18 H 0.082458 0.448477 0.493122 0.033 Uiso 1 1 calc R . . . .
C19 C 0.12039(10) 0.52110(7) 0.50678(9) 0.0193(3) Uani 1 1 d . . . . .
C20 C 0.09651(10) 0.54483(7) 0.44430(8) 0.0180(3) Uani 1 1 d . . . . .
C21 C 0.00774(11) 0.66976(8) 0.73836(9) 0.0237(4) Uani 1 1 d . . . . .
H21A H -0.008169 0.636043 0.723129 0.036 Uiso 1 1 calc GR . . . .
H21B H -0.035439 0.693068 0.732729 0.036 Uiso 1 1 calc GR . . . .
H21C H 0.026087 0.667671 0.782488 0.036 Uiso 1 1 calc GR . . . .
C22 C 0.07034(10) 0.68894(7) 0.70263(8) 0.0193(4) Uani 1 1 d . . . . .
C23 C 0.05110(10) 0.72533(7) 0.65632(9) 0.0194(4) Uani 1 1 d . . . . .
H23 H 0.002107 0.739994 0.655611 0.023 Uiso 1 1 calc R . . . .
C24 C 0.09546(10) 0.74217(7) 0.61169(8) 0.0163(3) Uani 1 1 d . . . . .
C25 C 0.06042(10) 0.77763(7) 0.56271(9) 0.0174(3) Uani 1 1 d . . . . .
C26 C -0.01272(11) 0.79778(8) 0.55903(10) 0.0251(4) Uani 1 1 d . . . . .
H26 H -0.045798 0.789278 0.589219 0.030 Uiso 1 1 calc R . . . .
C27 C -0.03619(12) 0.83010(9) 0.51110(11) 0.0330(5) Uani 1 1 d . . . . .
H27 H -0.085886 0.843940 0.508010 0.040 Uiso 1 1 calc R . . . .
C28 C 0.01249(12) 0.84262(9) 0.46711(11) 0.0309(5) Uani 1 1 d . . . . .
H28 H -0.002993 0.864889 0.433759 0.037 Uiso 1 1 calc R . . . .
C29 C 0.08427(11) 0.82149(7) 0.47365(9) 0.0208(4) Uani 1 1 d . . . . .
C30 C 0.14402(11) 0.83071(7) 0.42968(9) 0.0209(4) Uani 1 1 d . . . . .
C31 C 0.49044(13) 0.57945(9) 0.13811(12) 0.0376(5) Uani 1 1 d . . . . .
H31A H 0.485196 0.546236 0.157446 0.056 Uiso 1 1 calc GR . . . .
H31B H 0.543980 0.589330 0.142158 0.056 Uiso 1 1 calc GR . . . .
H31C H 0.471435 0.577572 0.094103 0.056 Uiso 1 1 calc GR . . . .
C32 C 0.44537(11) 0.61824(7) 0.16981(9) 0.0222(4) Uani 1 1 d . . . . .
C33 C 0.48553(10) 0.64940(8) 0.21484(9) 0.0217(4) Uani 1 1 d . . . . .
H33 H 0.539285 0.648296 0.217144 0.026 Uiso 1 1 calc R . . . .
C34 C 0.45437(10) 0.68136(7) 0.25593(8) 0.0167(3) Uani 1 1 d . . . . .
C35 C 0.50727(10) 0.71014(7) 0.30171(8) 0.0178(3) Uani 1 1 d . . . . .
C36 C 0.58533(10) 0.71622(8) 0.29948(9) 0.0225(4) Uani 1 1 d . . . . .
H36 H 0.610404 0.699452 0.268638 0.027 Uiso 1 1 calc R . . . .
C37 C 0.62540(11) 0.74703(8) 0.34290(10) 0.0269(4) Uani 1 1 d . . . . .
H37 H 0.678395 0.751625 0.342007 0.032 Uiso 1 1 calc R . . . .
C38 C 0.58798(11) 0.77126(8) 0.38785(9) 0.0245(4) Uani 1 1 d . . . . .
H38 H 0.614689 0.792281 0.418267 0.029 Uiso 1 1 calc R . . . .
C39 C 0.51060(11) 0.76381(7) 0.38692(9) 0.0206(4) Uani 1 1 d . . . . .
C40 C 0.46118(11) 0.78911(8) 0.43052(9) 0.0215(4) Uani 1 1 d . . . . .
C41 C 0.14004(13) 0.60993(9) 0.04637(10) 0.0297(4) Uani 1 1 d . . . . .
H41A H 0.118563 0.642650 0.032184 0.045 Uiso 1 1 calc GR . . . .
H41B H 0.098933 0.585709 0.050346 0.045 Uiso 1 1 calc GR . . . .
H41C H 0.172932 0.597118 0.016253 0.045 Uiso 1 1 calc GR . . . .
C42 C 0.18559(11) 0.61657(7) 0.10828(9) 0.0217(4) Uani 1 1 d . . . . .
C43 C 0.17763(12) 0.57976(8) 0.15451(9) 0.0272(4) Uani 1 1 d . . . . .
H43 H 0.142658 0.553096 0.143979 0.033 Uiso 1 1 calc R . . . .
C44 C 0.21552(11) 0.57859(7) 0.21351(9) 0.0207(4) Uani 1 1 d . . . . .
C45 C 0.20134(12) 0.53386(8) 0.25412(9) 0.0245(4) Uani 1 1 d . . . . .
C46 C 0.15354(16) 0.49308(9) 0.23807(11) 0.0415(6) Uani 1 1 d . . . . .
H46 H 0.126376 0.491187 0.198023 0.050 Uiso 1 1 calc R . . . .
C47 C 0.14621(18) 0.45541(10) 0.28125(12) 0.0489(7) Uani 1 1 d . . . . .
H47 H 0.113099 0.427621 0.271344 0.059 Uiso 1 1 calc R . . . .
C48 C 0.18753(16) 0.45828(9) 0.33946(11) 0.0380(6) Uani 1 1 d . . . . .
H48 H 0.184055 0.432369 0.369452 0.046 Uiso 1 1 calc R . . . .
C49 C 0.23370(12) 0.50000(7) 0.35215(9) 0.0231(4) Uani 1 1 d . . . . .
C50 C 0.27852(11) 0.51013(7) 0.41429(9) 0.0191(3) Uani 1 1 d . . . . .
C51 C 0.35099(11) 0.80970(8) 0.09527(10) 0.0250(4) Uani 1 1 d . . . . .
H51A H 0.383870 0.832353 0.121863 0.038 Uiso 1 1 calc GR . . . .
H51B H 0.311501 0.829630 0.071383 0.038 Uiso 1 1 calc GR . . . .
H51C H 0.381226 0.791794 0.066811 0.038 Uiso 1 1 calc GR . . . .
C52 C 0.31450(10) 0.77161(7) 0.13503(8) 0.0176(3) Uani 1 1 d . . . . .
C53 C 0.24961(10) 0.78837(7) 0.16323(9) 0.0188(3) Uani 1 1 d . . . . .
H53 H 0.231930 0.821656 0.153240 0.023 Uiso 1 1 calc R . . . .
C54 C 0.20991(10) 0.76096(7) 0.20366(8) 0.0153(3) Uani 1 1 d . . . . .
C55 C 0.14131(10) 0.78522(7) 0.22699(8) 0.0156(3) Uani 1 1 d . . . . .
C56 C 0.10552(11) 0.82910(7) 0.20328(9) 0.0202(4) Uani 1 1 d . . . . .
H56 H 0.126173 0.848246 0.171945 0.024 Uiso 1 1 calc R . . . .
C57 C 0.03892(11) 0.84426(7) 0.22648(9) 0.0228(4) Uani 1 1 d . . . . .
H57 H 0.012896 0.873625 0.210323 0.027 Uiso 1 1 calc R . . . .
C58 C 0.01040(10) 0.81651(7) 0.27325(9) 0.0217(4) Uani 1 1 d . . . . .
H58 H -0.035035 0.826373 0.289616 0.026 Uiso 1 1 calc R . . . .
C59 C 0.05027(10) 0.77400(7) 0.29529(8) 0.0171(3) Uani 1 1 d . . . . .
C60 C 0.02838(10) 0.74064(8) 0.34713(8) 0.0199(4) Uani 1 1 d . . . . .
C61 C 0.2384(5) 0.8482(3) 0.6043(4) 0.009(2) Uiso 0.183(7) 1 d . . P A 1
H61A H 0.212655 0.873779 0.577013 0.014 Uiso 0.183(7) 1 calc GR . P A 1
H61B H 0.280158 0.864083 0.630576 0.014 Uiso 0.183(7) 1 calc GR . P A 1
H61C H 0.202350 0.833368 0.630530 0.014 Uiso 0.183(7) 1 calc GR . P A 1
N1 N 0.44913(8) 0.70774(6) 0.58141(7) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.15585(8) 0.55349(6) 0.54722(7) 0.0150(3) Uani 1 1 d . . . . .
N3 N 0.10683(8) 0.79005(6) 0.52037(7) 0.0163(3) Uani 1 1 d . . . . .
N4 N 0.47224(8) 0.73367(6) 0.34506(7) 0.0165(3) Uani 1 1 d . . . . .
N5 N 0.23996(9) 0.53627(6) 0.31039(7) 0.0194(3) Uani 1 1 d . . . . .
N6 N 0.11357(8) 0.75911(6) 0.27205(7) 0.0148(3) Uani 1 1 d . . . . .
Ni1 Ni 0.22806(2) 0.68916(2) 0.67331(2) 0.01477(5) Uani 1 1 d . . . . .
Ni2 Ni 0.35896(2) 0.66502(2) 0.55077(2) 0.01274(5) Uani 1 1 d . . . . .
Ni3 Ni 0.16353(2) 0.62566(2) 0.51983(2) 0.01187(5) Uani 1 1 d . . . . .
Ni4 Ni 0.20885(2) 0.75681(2) 0.51955(2) 0.01301(5) Uani 1 1 d . . . . .
Ni5 Ni 0.25886(2) 0.67802(2) 0.43050(2) 0.01096(5) Uani 1 1 d . . . . .
Ni6 Ni 0.35929(2) 0.72966(2) 0.34578(2) 0.01348(5) Uani 1 1 d . . . . .
Ni7 Ni 0.29968(2) 0.59857(2) 0.33868(2) 0.01386(5) Uani 1 1 d . . . . .
Ni8 Ni 0.16331(2) 0.69611(2) 0.30863(2) 0.01350(5) Uani 1 1 d . . . . .
Ni9 Ni 0.30342(2) 0.67003(2) 0.19011(2) 0.01417(5) Uani 1 1 d . . . . .
O1 O 0.23944(8) 0.75197(5) 0.72768(6) 0.0230(3) Uani 1 1 d . . . . .
O2 O 0.32425(7) 0.70583(5) 0.63396(6) 0.0153(2) Uani 1 1 d . . . . .
O3 O 0.44087(7) 0.64396(5) 0.48904(6) 0.0181(3) Uani 1 1 d . . . . .
O4 O 0.55848(9) 0.66123(7) 0.46694(8) 0.0350(4) Uani 1 1 d . . . . .
O5 O 0.29408(8) 0.64982(5) 0.73946(6) 0.0213(3) Uani 1 1 d . . . . .
O6 O 0.20823(7) 0.62565(5) 0.62059(6) 0.0154(2) Uani 1 1 d . . . . .
O7 O 0.11627(7) 0.59053(5) 0.43817(6) 0.0177(2) Uani 1 1 d . . . . .
O8 O 0.05953(9) 0.51963(5) 0.40281(7) 0.0296(3) Uani 1 1 d . . . . .
O9 O 0.13587(7) 0.67040(5) 0.71637(6) 0.0206(3) Uani 1 1 d . . . . .
O10 O 0.16506(7) 0.72975(5) 0.60672(6) 0.0159(2) Uani 1 1 d . . . . .
O11 O 0.20465(7) 0.80518(5) 0.44058(6) 0.0197(3) Uani 1 1 d . . . . .
O12 O 0.13112(9) 0.86185(6) 0.38671(7) 0.0305(3) Uani 1 1 d . . . . .
O13 O 0.37500(8) 0.62011(5) 0.15459(6) 0.0222(3) Uani 1 1 d . . . . .
O14 O 0.38304(7) 0.68935(5) 0.25989(6) 0.0162(2) Uani 1 1 d . . . . .
O15 O 0.39240(8) 0.77549(5) 0.42533(6) 0.0211(3) Uani 1 1 d . . . . .
O16 O 0.49097(9) 0.82143(6) 0.46715(7) 0.0322(3) Uani 1 1 d . . . . .
O17 O 0.22842(7) 0.65486(5) 0.11534(6) 0.0198(3) Uani 1 1 d . . . . .
O18 O 0.26133(7) 0.61188(5) 0.23810(6) 0.0172(2) Uani 1 1 d . . . . .
O19 O 0.31372(7) 0.55194(5) 0.41917(6) 0.0175(2) Uani 1 1 d . . . . .
O20 O 0.27750(9) 0.47756(5) 0.45580(6) 0.0264(3) Uani 1 1 d . . . . .
O21 O 0.34339(7) 0.72847(5) 0.14120(6) 0.0190(3) Uani 1 1 d . . . . .
O22 O 0.22563(7) 0.71616(5) 0.22513(6) 0.0153(2) Uani 1 1 d . . . . .
O23 O 0.07400(7) 0.70528(5) 0.36414(6) 0.0208(3) Uani 1 1 d . . . . .
O24 O -0.03139(8) 0.74970(6) 0.37076(7) 0.0303(3) Uani 1 1 d . . . . .
O25 O 0.27405(6) 0.62587(4) 0.50243(5) 0.0125(2) Uani 1 1 d . . . . .
H25 H 0.291066 0.592039 0.488336 0.015 Uiso 1 1 calc R . . . .
O26 O 0.16579(6) 0.69371(4) 0.47689(5) 0.0127(2) Uani 1 1 d . . . . .
H26A H 0.118960 0.700468 0.448288 0.015 Uiso 1 1 calc R . . . .
O27 O 0.30697(6) 0.72322(4) 0.50159(5) 0.0127(2) Uani 1 1 d . . . . .
H27A H 0.344055 0.748012 0.487225 0.015 Uiso 1 1 calc R . . . .
O28 O 0.35050(7) 0.65956(4) 0.38227(5) 0.0133(2) Uani 1 1 d . . . . .
H28A H 0.396412 0.649984 0.410555 0.016 Uiso 1 1 calc R . . . .
O29 O 0.20566(7) 0.63624(4) 0.35787(5) 0.0138(2) Uani 1 1 d . . . . .
H29 H 0.165407 0.613263 0.370990 0.017 Uiso 1 1 calc R . . . .
O30 O 0.24851(7) 0.73177(4) 0.36008(6) 0.0138(2) Uani 1 1 d . . . . .
H30 H 0.232928 0.765693 0.374968 0.017 Uiso 1 1 calc R . . . .
O31 O 0.39470(7) 0.60403(5) 0.60561(6) 0.0196(3) Uani 1 1 d . . . . .
H31D H 0.442273 0.594959 0.618531 0.029 Uiso 1 1 d GR . . . .
H31E H 0.366206 0.580625 0.621882 0.029 Uiso 1 1 d GR . . . .
O32 O 0.05465(7) 0.63941(5) 0.54353(6) 0.0194(3) Uani 1 1 d . . . . .
H32A H 0.035064 0.630048 0.577520 0.029 Uiso 1 1 d GR . . . .
H32B H 0.017662 0.655972 0.521909 0.029 Uiso 1 1 d GR . . . .
O33 O 0.26468(8) 0.81342(5) 0.57164(7) 0.0253(3) Uani 1 1 d . . . . .
H33A H 0.251013 0.809716 0.608944 0.038 Uiso 0.817(7) 1 d GR . P A 2
H33B H 0.300608 0.836001 0.573161 0.038 Uiso 0.817(7) 1 d GR . P A 2
O34 O 0.34935(7) 0.79800(5) 0.29602(6) 0.0219(3) Uani 1 1 d . . . . .
H34A H 0.369465 0.827454 0.306892 0.033 Uiso 1 1 d GR . . . .
H34B H 0.324124 0.803508 0.259718 0.033 Uiso 1 1 d GR . . . .
O35 O 0.39637(8) 0.57242(5) 0.30688(7) 0.0251(3) Uani 1 1 d . . . . .
H35A H 0.444615 0.584989 0.314744 0.038 Uiso 1 1 d GR . . . .
H35B H 0.401942 0.545309 0.281317 0.038 Uiso 1 1 d GR . . . .
O36 O 0.08430(8) 0.65087(5) 0.25309(7) 0.0243(3) Uani 1 1 d . . . . .
H36A H 0.036607 0.644851 0.258584 0.037 Uiso 1 1 d GR . . . .
H36B H 0.091788 0.633845 0.219335 0.037 Uiso 1 1 d GR . . . .


_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 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.506(3) . ?
C2 C3 1.409(3) . ?
C2 O1 1.261(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 C5 1.505(3) . ?
C4 O2 1.285(2) . ?
C5 C6 1.400(2) . ?
C5 N1 1.329(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 C10 1.508(3) . ?
C9 N1 1.340(2) . ?
C10 O3 1.262(2) . ?
C10 O4 1.249(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.508(3) . ?
C12 C13 1.419(3) . ?
C12 O5 1.261(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(3) . ?
C14 C15 1.506(2) . ?
C14 O6 1.285(2) . ?
C15 C16 1.391(3) . ?
C15 N2 1.332(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C19 C20 1.513(3) . ?
C19 N2 1.334(2) . ?
C20 O7 1.266(2) . ?
C20 O8 1.249(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.506(3) . ?
C22 C23 1.406(3) . ?
C22 O9 1.268(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C24 C25 1.501(3) . ?
C24 O10 1.293(2) . ?
C25 C26 1.397(3) . ?
C25 N3 1.336(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(3) . ?
C29 C30 1.517(3) . ?
C29 N3 1.338(2) . ?
C30 O11 1.270(2) . ?
C30 O12 1.246(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.508(3) . ?
C32 C33 1.412(3) . ?
C32 O13 1.259(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(3) . ?
C34 C35 1.500(3) . ?
C34 O14 1.294(2) . ?
C35 C36 1.400(2) . ?
C35 N4 1.333(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(3) . ?
C39 C40 1.510(3) . ?
C39 N4 1.339(2) . ?
C40 O15 1.265(2) . ?
C40 O16 1.245(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.504(3) . ?
C42 C43 1.413(3) . ?
C42 O17 1.264(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(3) . ?
C44 C45 1.509(3) . ?
C44 O18 1.275(2) . ?
C45 C46 1.391(3) . ?
C45 N5 1.338(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(3) . ?
C49 C50 1.516(3) . ?
C49 N5 1.330(2) . ?
C50 O19 1.266(2) . ?
C50 O20 1.246(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.512(2) . ?
C52 C53 1.428(3) . ?
C52 O21 1.250(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(2) . ?
C54 C55 1.508(2) . ?
C54 O22 1.290(2) . ?
C55 C56 1.393(2) . ?
C55 N6 1.331(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.388(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(3) . ?
C59 C60 1.510(2) . ?
C59 N6 1.336(2) . ?
C60 O23 1.265(2) . ?
C60 O24 1.247(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 O33 1.276(8) . ?
N1 Ni2 2.0124(15) . ?
N2 Ni3 2.0032(15) . ?
N3 Ni4 2.0126(15) . ?
N4 Ni6 2.0081(15) . ?
N5 Ni7 2.0161(16) . ?
N6 Ni8 2.0062(15) . ?
Ni1 O1 2.0317(13) . ?
Ni1 O2 2.0333(12) . ?
Ni1 O5 2.0393(13) . ?
Ni1 O6 2.0382(12) . ?
Ni1 O9 2.0265(13) . ?
Ni1 O10 2.0365(13) . ?
Ni2 O2 2.2413(12) . ?
Ni2 O3 2.1482(13) . ?
Ni2 O25 2.0267(12) . ?
Ni2 O27 2.0352(12) . ?
Ni2 O31 2.0613(13) . ?
Ni3 O6 2.2466(12) . ?
Ni3 O7 2.0955(12) . ?
Ni3 O25 2.0344(12) . ?
Ni3 O26 2.0248(12) . ?
Ni3 O32 2.0813(13) . ?
Ni4 O10 2.2341(13) . ?
Ni4 O11 2.1309(13) . ?
Ni4 O26 2.0159(12) . ?
Ni4 O27 2.0265(12) . ?
Ni4 O33 2.0631(14) . ?
Ni5 O25 2.0765(12) . ?
Ni5 O26 2.0622(12) . ?
Ni5 O27 2.0629(12) . ?
Ni5 O28 2.0797(12) . ?
Ni5 O29 2.0687(12) . ?
Ni5 O30 2.0782(12) . ?
Ni6 O14 2.2229(13) . ?
Ni6 O15 2.1387(13) . ?
Ni6 O28 2.0239(12) . ?
Ni6 O30 2.0214(12) . ?
Ni6 O34 2.0991(13) . ?
Ni7 O18 2.2447(13) . ?
Ni7 O19 2.1291(13) . ?
Ni7 O28 2.0295(12) . ?
Ni7 O29 2.0213(12) . ?
Ni7 O35 2.0342(14) . ?
Ni8 O22 2.2794(12) . ?
Ni8 O23 2.1005(13) . ?
Ni8 O29 2.0085(12) . ?
Ni8 O30 2.0164(12) . ?
Ni8 O36 2.1189(14) . ?
Ni9 O13 2.0353(13) . ?
Ni9 O14 2.0254(13) . ?
Ni9 O17 2.0283(13) . ?
Ni9 O18 2.0382(13) . ?
Ni9 O21 2.0396(13) . ?
Ni9 O22 2.0440(12) . ?
O25 H25 1.0000 . ?
O26 H26A 1.0000 . ?
O27 H27A 1.0000 . ?
O28 H28A 1.0000 . ?
O29 H29 1.0000 . ?
O30 H30 1.0000 . ?
O31 H31D 0.8939 . ?
O31 H31E 0.8934 . ?
O32 H32A 0.8821 . ?
O32 H32B 0.8818 . ?
O33 H33A 0.8737 . ?
O33 H33B 0.8704 . ?
O34 H34A 0.8770 . ?
O34 H34B 0.8767 . ?
O35 H35A 0.9172 . ?
O35 H35B 0.9165 . ?
O36 H36A 0.8809 . ?
O36 H36B 0.8807 . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 117.33(18) . . ?
O1 C2 C1 117.50(19) . . ?
O1 C2 C3 125.15(18) . . ?
C2 C3 H3 116.6 . . ?
C4 C3 C2 126.75(17) . . ?
C4 C3 H3 116.6 . . ?
C3 C4 C5 117.98(16) . . ?
O2 C4 C3 126.97(17) . . ?
O2 C4 C5 115.06(16) . . ?
C6 C5 C4 125.43(17) . . ?
N1 C5 C4 114.15(15) . . ?
N1 C5 C6 120.41(18) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.55(19) . . ?
C7 C6 H6 120.7 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.39(18) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 121.1 . . ?
C9 C8 C7 117.73(18) . . ?
C9 C8 H8 121.1 . . ?
C8 C9 C10 124.10(17) . . ?
N1 C9 C8 121.65(18) . . ?
N1 C9 C10 114.22(16) . . ?
O3 C10 C9 115.72(16) . . ?
O4 C10 C9 118.52(17) . . ?
O4 C10 O3 125.75(19) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C13 C12 C11 117.14(19) . . ?
O5 C12 C11 117.28(18) . . ?
O5 C12 C13 125.57(18) . . ?
C12 C13 H13 116.9 . . ?
C14 C13 C12 126.28(18) . . ?
C14 C13 H13 116.9 . . ?
C13 C14 C15 118.13(16) . . ?
O6 C14 C13 126.80(17) . . ?
O6 C14 C15 115.03(15) . . ?
C16 C15 C14 125.96(17) . . ?
N2 C15 C14 113.44(15) . . ?
N2 C15 C16 120.59(17) . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.78(18) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.73(19) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.05(19) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 C20 125.08(17) . . ?
N2 C19 C18 121.76(17) . . ?
N2 C19 C20 113.15(15) . . ?
O7 C20 C19 115.66(15) . . ?
O8 C20 C19 120.18(16) . . ?
O8 C20 O7 124.16(17) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C23 C22 C21 117.37(17) . . ?
O9 C22 C21 117.16(17) . . ?
O9 C22 C23 125.46(17) . . ?
C22 C23 H23 116.3 . . ?
C24 C23 C22 127.31(17) . . ?
C24 C23 H23 116.3 . . ?
C23 C24 C25 118.15(16) . . ?
O10 C24 C23 126.49(17) . . ?
O10 C24 C25 115.34(15) . . ?
C26 C25 C24 126.28(17) . . ?
N3 C25 C24 113.57(15) . . ?
N3 C25 C26 120.15(17) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.06(19) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.32(19) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 121.2 . . ?
C29 C28 C27 117.63(19) . . ?
C29 C28 H28 121.2 . . ?
C28 C29 C30 124.48(18) . . ?
N3 C29 C28 121.83(18) . . ?
N3 C29 C30 113.69(16) . . ?
O11 C30 C29 115.53(16) . . ?
O12 C30 C29 119.33(17) . . ?
O12 C30 O11 125.14(18) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C33 C32 C31 117.20(18) . . ?
O13 C32 C31 117.73(18) . . ?
O13 C32 C33 125.06(17) . . ?
C32 C33 H33 116.8 . . ?
C34 C33 C32 126.44(17) . . ?
C34 C33 H33 116.8 . . ?
C33 C34 C35 118.08(16) . . ?
O14 C34 C33 126.92(17) . . ?
O14 C34 C35 115.00(16) . . ?
C36 C35 C34 126.05(17) . . ?
N4 C35 C34 113.42(15) . . ?
N4 C35 C36 120.39(17) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 118.96(18) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.90(18) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 121.0 . . ?
C39 C38 C37 117.96(18) . . ?
C39 C38 H38 121.0 . . ?
C38 C39 C40 124.54(18) . . ?
N4 C39 C38 121.85(18) . . ?
N4 C39 C40 113.58(16) . . ?
O15 C40 C39 115.82(16) . . ?
O16 C40 C39 117.82(17) . . ?
O16 C40 O15 126.35(19) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C43 C42 C41 118.01(18) . . ?
O17 C42 C41 117.52(18) . . ?
O17 C42 C43 124.47(17) . . ?
C42 C43 H43 116.7 . . ?
C44 C43 C42 126.68(19) . . ?
C44 C43 H43 116.7 . . ?
C43 C44 C45 117.60(17) . . ?
O18 C44 C43 126.81(18) . . ?
O18 C44 C45 115.59(16) . . ?
C46 C45 C44 126.33(19) . . ?
N5 C45 C44 113.25(16) . . ?
N5 C45 C46 120.42(19) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 119.0(2) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(2) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 121.0 . . ?
C49 C48 C47 117.9(2) . . ?
C49 C48 H48 121.0 . . ?
C48 C49 C50 124.24(18) . . ?
N5 C49 C48 121.78(19) . . ?
N5 C49 C50 113.93(16) . . ?
O19 C50 C49 115.87(16) . . ?
O20 C50 C49 118.39(17) . . ?
O20 C50 O19 125.73(18) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C53 C52 C51 116.74(16) . . ?
O21 C52 C51 118.12(16) . . ?
O21 C52 C53 125.14(16) . . ?
C52 C53 H53 116.7 . . ?
C54 C53 C52 126.52(17) . . ?
C54 C53 H53 116.7 . . ?
C53 C54 C55 118.17(15) . . ?
O22 C54 C53 127.01(16) . . ?
O22 C54 C55 114.81(15) . . ?
C56 C55 C54 125.57(16) . . ?
N6 C55 C54 113.53(15) . . ?
N6 C55 C56 120.81(16) . . ?
C55 C56 H56 120.7 . . ?
C57 C56 C55 118.52(17) . . ?
C57 C56 H56 120.7 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.03(17) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 121.1 . . ?
C59 C58 C57 117.90(17) . . ?
C59 C58 H58 121.1 . . ?
C58 C59 C60 124.60(17) . . ?
N6 C59 C58 121.80(17) . . ?
N6 C59 C60 113.60(15) . . ?
O23 C60 C59 116.17(16) . . ?
O24 C60 C59 119.28(17) . . ?
O24 C60 O23 124.54(17) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O33 C61 H61A 109.5 . . ?
O33 C61 H61B 109.5 . . ?
O33 C61 H61C 109.5 . . ?
C5 N1 C9 121.25(16) . . ?
C5 N1 Ni2 120.87(12) . . ?
C9 N1 Ni2 117.26(12) . . ?
C15 N2 C19 121.08(16) . . ?
C15 N2 Ni3 121.65(12) . . ?
C19 N2 Ni3 117.09(12) . . ?
C25 N3 C29 121.01(16) . . ?
C25 N3 Ni4 121.18(12) . . ?
C29 N3 Ni4 117.52(12) . . ?
C35 N4 C39 120.93(16) . . ?
C35 N4 Ni6 121.28(12) . . ?
C39 N4 Ni6 117.61(13) . . ?
C45 N5 Ni7 121.32(13) . . ?
C49 N5 C45 121.07(17) . . ?
C49 N5 Ni7 117.22(13) . . ?
C55 N6 C59 120.92(15) . . ?
C55 N6 Ni8 122.56(12) . . ?
C59 N6 Ni8 116.53(12) . . ?
O1 Ni1 O2 91.71(5) . . ?
O1 Ni1 O5 89.51(6) . . ?
O1 Ni1 O6 175.54(5) . . ?
O1 Ni1 O10 89.83(5) . . ?
O2 Ni1 O5 87.69(5) . . ?
O2 Ni1 O6 92.63(5) . . ?
O2 Ni1 O10 90.64(5) . . ?
O6 Ni1 O5 91.70(5) . . ?
O9 Ni1 O1 88.18(6) . . ?
O9 Ni1 O2 176.75(5) . . ?
O9 Ni1 O5 89.06(6) . . ?
O9 Ni1 O6 87.54(5) . . ?
O9 Ni1 O10 92.61(5) . . ?
O10 Ni1 O5 178.19(5) . . ?
O10 Ni1 O6 89.09(5) . . ?
N1 Ni2 O2 74.95(5) . . ?
N1 Ni2 O3 77.58(6) . . ?
N1 Ni2 O25 168.21(6) . . ?
N1 Ni2 O27 92.99(5) . . ?
N1 Ni2 O31 93.44(6) . . ?
O3 Ni2 O2 152.35(5) . . ?
O25 Ni2 O2 114.20(5) . . ?
O25 Ni2 O3 93.44(5) . . ?
O25 Ni2 O27 80.85(5) . . ?
O25 Ni2 O31 93.93(5) . . ?
O27 Ni2 O2 84.96(5) . . ?
O27 Ni2 O3 99.64(5) . . ?
O27 Ni2 O31 170.70(5) . . ?
O31 Ni2 O2 90.24(5) . . ?
O31 Ni2 O3 88.30(5) . . ?
N2 Ni3 O6 74.90(5) . . ?
N2 Ni3 O7 78.28(6) . . ?
N2 Ni3 O25 98.86(5) . . ?
N2 Ni3 O26 169.83(5) . . ?
N2 Ni3 O32 89.95(6) . . ?
O7 Ni3 O6 153.17(5) . . ?
O25 Ni3 O6 86.01(5) . . ?
O25 Ni3 O7 98.83(5) . . ?
O25 Ni3 O32 169.11(5) . . ?
O26 Ni3 O6 115.19(5) . . ?
O26 Ni3 O7 91.64(5) . . ?
O26 Ni3 O25 81.20(5) . . ?
O26 Ni3 O32 91.26(5) . . ?
O32 Ni3 O6 90.16(5) . . ?
O32 Ni3 O7 89.17(5) . . ?
N3 Ni4 O10 74.95(5) . . ?
N3 Ni4 O11 77.85(6) . . ?
N3 Ni4 O26 93.76(5) . . ?
N3 Ni4 O27 169.46(6) . . ?
N3 Ni4 O33 93.49(6) . . ?
O11 Ni4 O10 152.29(5) . . ?
O26 Ni4 O10 88.64(5) . . ?
O26 Ni4 O11 98.36(5) . . ?
O26 Ni4 O27 80.96(5) . . ?
O26 Ni4 O33 170.64(6) . . ?
O27 Ni4 O10 113.80(5) . . ?
O27 Ni4 O11 93.82(5) . . ?
O27 Ni4 O33 92.78(5) . . ?
O33 Ni4 O10 87.54(5) . . ?
O33 Ni4 O11 88.95(6) . . ?
O25 Ni5 O28 100.10(5) . . ?
O25 Ni5 O30 177.29(5) . . ?
O26 Ni5 O25 79.32(5) . . ?
O26 Ni5 O27 79.01(5) . . ?
O26 Ni5 O28 177.68(5) . . ?
O26 Ni5 O29 98.82(5) . . ?
O26 Ni5 O30 101.96(5) . . ?
O27 Ni5 O25 79.04(5) . . ?
O27 Ni5 O28 103.11(5) . . ?
O27 Ni5 O29 176.41(5) . . ?
O27 Ni5 O30 98.81(5) . . ?
O29 Ni5 O25 103.46(5) . . ?
O29 Ni5 O28 79.10(5) . . ?
O29 Ni5 O30 78.77(5) . . ?
O30 Ni5 O28 78.71(5) . . ?
N4 Ni6 O14 75.10(5) . . ?
N4 Ni6 O15 77.61(6) . . ?
N4 Ni6 O28 99.69(5) . . ?
N4 Ni6 O30 170.48(6) . . ?
N4 Ni6 O34 88.94(6) . . ?
O15 Ni6 O14 152.43(5) . . ?
O28 Ni6 O14 85.39(5) . . ?
O28 Ni6 O15 103.11(5) . . ?
O28 Ni6 O34 168.53(5) . . ?
O30 Ni6 O14 114.41(5) . . ?
O30 Ni6 O15 92.92(5) . . ?
O30 Ni6 O28 81.36(5) . . ?
O30 Ni6 O34 91.38(5) . . ?
O34 Ni6 O14 89.60(5) . . ?
O34 Ni6 O15 86.03(5) . . ?
N5 Ni7 O18 74.63(6) . . ?
N5 Ni7 O19 77.99(6) . . ?
N5 Ni7 O28 169.13(6) . . ?
N5 Ni7 O29 92.56(6) . . ?
N5 Ni7 O35 93.17(6) . . ?
O19 Ni7 O18 152.29(5) . . ?
O28 Ni7 O18 113.83(5) . . ?
O28 Ni7 O19 93.86(5) . . ?
O28 Ni7 O35 94.43(5) . . ?
O29 Ni7 O18 87.12(5) . . ?
O29 Ni7 O19 98.29(5) . . ?
O29 Ni7 O28 81.40(5) . . ?
O29 Ni7 O35 168.27(5) . . ?
O35 Ni7 O18 84.54(5) . . ?
O35 Ni7 O19 92.91(5) . . ?
N6 Ni8 O22 73.93(5) . . ?
N6 Ni8 O23 78.72(6) . . ?
N6 Ni8 O29 170.65(6) . . ?
N6 Ni8 O30 96.10(5) . . ?
N6 Ni8 O36 90.22(6) . . ?
O23 Ni8 O22 152.28(5) . . ?
O23 Ni8 O36 84.09(6) . . ?
O29 Ni8 O22 114.81(5) . . ?
O29 Ni8 O23 92.77(5) . . ?
O29 Ni8 O30 81.65(5) . . ?
O29 Ni8 O36 92.77(5) . . ?
O30 Ni8 O22 86.23(5) . . ?
O30 Ni8 O23 101.28(5) . . ?
O30 Ni8 O36 172.39(5) . . ?
O36 Ni8 O22 91.47(5) . . ?
O13 Ni9 O18 88.98(5) . . ?
O13 Ni9 O21 91.62(6) . . ?
O13 Ni9 O22 175.84(5) . . ?
O14 Ni9 O13 91.81(5) . . ?
O14 Ni9 O17 174.92(5) . . ?
O14 Ni9 O18 94.12(5) . . ?
O14 Ni9 O21 86.87(5) . . ?
O14 Ni9 O22 91.03(5) . . ?
O17 Ni9 O13 87.30(5) . . ?
O17 Ni9 O18 90.87(5) . . ?
O17 Ni9 O21 88.15(5) . . ?
O17 Ni9 O22 90.13(5) . . ?
O18 Ni9 O21 178.83(5) . . ?
O18 Ni9 O22 87.78(5) . . ?
O21 Ni9 O22 91.58(5) . . ?
C2 O1 Ni1 124.39(13) . . ?
C4 O2 Ni1 122.44(12) . . ?
C4 O2 Ni2 114.31(11) . . ?
Ni1 O2 Ni2 123.11(6) . . ?
C10 O3 Ni2 114.96(12) . . ?
C12 O5 Ni1 124.08(12) . . ?
C14 O6 Ni1 121.66(11) . . ?
C14 O6 Ni3 113.58(11) . . ?
Ni1 O6 Ni3 124.67(6) . . ?
C20 O7 Ni3 115.03(11) . . ?
C22 O9 Ni1 124.15(12) . . ?
C24 O10 Ni1 122.20(11) . . ?
C24 O10 Ni4 114.09(11) . . ?
Ni1 O10 Ni4 123.71(6) . . ?
C30 O11 Ni4 115.19(12) . . ?
C32 O13 Ni9 124.52(13) . . ?
C34 O14 Ni6 113.88(11) . . ?
C34 O14 Ni9 121.36(11) . . ?
Ni9 O14 Ni6 124.65(6) . . ?
C40 O15 Ni6 114.46(12) . . ?
C42 O17 Ni9 126.23(12) . . ?
C44 O18 Ni7 114.49(11) . . ?
C44 O18 Ni9 123.78(12) . . ?
Ni9 O18 Ni7 121.59(6) . . ?
C50 O19 Ni7 114.82(12) . . ?
C52 O21 Ni9 125.69(12) . . ?
C54 O22 Ni8 113.25(11) . . ?
C54 O22 Ni9 122.71(11) . . ?
Ni9 O22 Ni8 123.95(6) . . ?
C60 O23 Ni8 114.55(11) . . ?
Ni2 O25 Ni3 125.75(6) . . ?
Ni2 O25 Ni5 94.75(5) . . ?
Ni2 O25 H25 112.4 . . ?
Ni3 O25 Ni5 95.07(5) . . ?
Ni3 O25 H25 112.4 . . ?
Ni5 O25 H25 112.4 . . ?
Ni3 O26 Ni5 95.81(5) . . ?
Ni3 O26 H26A 112.9 . . ?
Ni4 O26 Ni3 123.07(6) . . ?
Ni4 O26 Ni5 96.05(5) . . ?
Ni4 O26 H26A 112.9 . . ?
Ni5 O26 H26A 112.9 . . ?
Ni2 O27 Ni5 94.91(5) . . ?
Ni2 O27 H27A 112.3 . . ?
Ni4 O27 Ni2 125.51(6) . . ?
Ni4 O27 Ni5 95.70(5) . . ?
Ni4 O27 H27A 112.3 . . ?
Ni5 O27 H27A 112.3 . . ?
Ni5 O28 H28A 112.3 . . ?
Ni6 O28 Ni5 94.51(5) . . ?
Ni6 O28 Ni7 126.20(6) . . ?
Ni6 O28 H28A 112.3 . . ?
Ni7 O28 Ni5 95.01(5) . . ?
Ni7 O28 H28A 112.3 . . ?
Ni5 O29 H29 112.9 . . ?
Ni7 O29 Ni5 95.60(5) . . ?
Ni7 O29 H29 112.9 . . ?
Ni8 O29 Ni5 95.86(5) . . ?
Ni8 O29 Ni7 123.25(6) . . ?
Ni8 O29 H29 112.9 . . ?
Ni5 O30 H30 112.3 . . ?
Ni6 O30 Ni5 94.63(5) . . ?
Ni6 O30 H30 112.3 . . ?
Ni8 O30 Ni5 95.32(5) . . ?
Ni8 O30 Ni6 125.95(6) . . ?
Ni8 O30 H30 112.3 . . ?
Ni2 O31 H31D 127.9 . . ?
Ni2 O31 H31E 127.9 . . ?
H31D O31 H31E 104.2 . . ?
Ni3 O32 H32A 127.8 . . ?
Ni3 O32 H32B 127.8 . . ?
H32A O32 H32B 104.3 . . ?
C61 O33 Ni4 130.0(4) . . ?
Ni4 O33 H33A 105.2 . . ?
Ni4 O33 H33B 145.5 . . ?
H33A O33 H33B 108.3 . . ?
Ni6 O34 H34A 127.8 . . ?
Ni6 O34 H34B 127.7 . . ?
H34A O34 H34B 104.5 . . ?
Ni7 O35 H35A 128.1 . . ?
Ni7 O35 H35B 128.1 . . ?
H35A O35 H35B 103.7 . . ?
Ni8 O36 H36A 127.8 . . ?
Ni8 O36 H36B 127.7 . . ?
H36A O36 H36B 104.5 . . ?

_platon_squeeze_details          ?
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 -0.007 0.007 0.021 3856 1222 ' '

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Ni9L4
_database_code_depnum_ccdc_archive 'CCDC 1816599'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_audit_creation_date             2018-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        Ni9L4
_chemical_formula_moiety         'C88.39 H99.67 N6 Ni9 O42, 0.86(O)'
_chemical_formula_sum            'C88.38 H97.50 N6 Ni9 O42.84'
_chemical_formula_weight         2457.62
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.931(2)
_cell_length_b                   24.553(3)
_cell_length_c                   21.426(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.2012(12)
_cell_angle_gamma                90
_cell_volume                     11584(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.727
_cell_measurement_theta_min      2.477
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.721
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1474 before and 0.0501 after correction. The Ratio of minimum to maximum transmission is 0.8035. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5058
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63097
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.620
_diffrn_reflns_theta_min         1.242
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8819
_reflns_number_total             12137
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         12137
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²+9.4382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1461
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H16 of O16, H17 of O17, H18 of O18
 At 1.5 times of:
  All C(H,H,H) groups, H19 of O19, H21 of O21, All O(H,H) groups
2. Restrained distances
 O19-H19
 0.87 with sigma of 0.01
 O21-H21
 0.87 with sigma of 0.01
 C43-H19
 1.899193 with sigma of 0.02
 Ni2-H19
 2.671091 with sigma of 0.02
 C45-H21
 1.871902 with sigma of 0.02
 Ni4-H21
 2.655987 with sigma of 0.02
3. Rigid bond restraints
 C1B, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1B \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C38 \\sim O15: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Sof(C29B)=Sof(C30B)=Sof(C31B)=1-FVAR(1)
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
 Sof(H20A)=Sof(H20B)=Sof(O22)=1-FVAR(2)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(2)
 Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(3)
 Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(3)
 Sof(C1B)=Sof(C2B)=Sof(C3B)=1-FVAR(4)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=FVAR(4)
 Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(5)
6.a Rotating group:
 O20(H20A,H20B)
6.b Ternary CH refined with riding coordinates:
 O16(H16), O17(H17), O18(H18)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C11(H11), C20(H20), C23(H23), C25(H25), C34(H34), C37(H37),
 C39(H39)
6.d Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C14(H14A,H14B,
 H14C), C15A(H15A,H15B,H15C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C),
 C28(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C), C31A(H31A,
 H31B,H31C), C42A(H42A,H42B,H42C), C42B(H42D,H42E,H42F), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1A C 0.6029(6) 0.3537(4) -0.1446(4) 0.075(4) Uani 0.548(11) 1 d . . . A 1
H1AA H 0.574927 0.322682 -0.152245 0.112 Uiso 0.548(11) 1 calc GR . . A 1
H1AB H 0.644323 0.340958 -0.124206 0.112 Uiso 0.548(11) 1 calc GR . . A 1
H1AC H 0.601210 0.371350 -0.186095 0.112 Uiso 0.548(11) 1 calc GR . . A 1
C1B C 0.6496(8) 0.3918(14) -0.1068(9) 0.177(13) Uani 0.452(11) 1 d . U . A 2
C2A C 0.5211(4) 0.4152(4) -0.1350(4) 0.067(3) Uani 0.548(11) 1 d . . . A 1
H2AA H 0.493684 0.384322 -0.150137 0.100 Uiso 0.548(11) 1 calc GR . . A 1
H2AB H 0.522890 0.437608 -0.172222 0.100 Uiso 0.548(11) 1 calc GR . . A 1
H2AC H 0.505956 0.437187 -0.104645 0.100 Uiso 0.548(11) 1 calc GR . . A 1
C2B C 0.5376(7) 0.3725(7) -0.1648(5) 0.089(5) Uani 0.452(11) 1 d . . . A 2
C3A C 0.6291(5) 0.4405(4) -0.0836(4) 0.058(3) Uani 0.548(11) 1 d . . . A 1
H3AA H 0.628282 0.460945 -0.123119 0.087 Uiso 0.548(11) 1 calc GR . . A 1
H3AB H 0.670082 0.426212 -0.064280 0.087 Uiso 0.548(11) 1 calc GR . . A 1
H3AC H 0.617798 0.464637 -0.052461 0.087 Uiso 0.548(11) 1 calc GR . . A 1
C3B C 0.5743(14) 0.4559(9) -0.0897(8) 0.169(12) Uani 0.452(11) 1 d . . . A 2
C4 C 0.5848(2) 0.3939(2) -0.1004(2) 0.0644(13) Uani 1 1 d . U . . .
C5 C 0.57946(18) 0.36210(17) -0.04118(18) 0.0487(9) Uani 1 1 d . . . . .
C6 C 0.62189(17) 0.37071(17) 0.02030(17) 0.0470(9) Uani 1 1 d . . . . .
H6 H 0.652847 0.396786 0.021718 0.056 Uiso 1 1 calc R . . . .
C7 C 0.62335(16) 0.34545(15) 0.07851(17) 0.0400(8) Uani 1 1 d . . . . .
C8 C 0.66950(15) 0.36438(14) 0.13900(16) 0.0368(8) Uani 1 1 d . . . . .
C9 C 0.71261(16) 0.40448(15) 0.14333(17) 0.0412(8) Uani 1 1 d . . . . .
H9 H 0.714326 0.423860 0.105505 0.049 Uiso 1 1 calc R . . . .
C10 C 0.75335(16) 0.41648(15) 0.20270(18) 0.0423(8) Uani 1 1 d . . . . .
C11 C 0.74892(16) 0.38890(15) 0.25763(17) 0.0410(8) Uani 1 1 d . . . . .
H11 H 0.775372 0.397094 0.299266 0.049 Uiso 1 1 calc R . . . .
C12 C 0.70487(16) 0.34915(15) 0.25000(16) 0.0393(8) Uani 1 1 d . . . . .
C13 C 0.69628(16) 0.31496(16) 0.30573(17) 0.0433(9) Uani 1 1 d . . . . .
C14 C 0.8441(2) 0.46257(18) 0.2591(2) 0.0593(11) Uani 1 1 d . . . . .
H14A H 0.865666 0.427956 0.270957 0.089 Uiso 1 1 calc GR . . . .
H14B H 0.828220 0.474736 0.294760 0.089 Uiso 1 1 calc GR . . . .
H14C H 0.872207 0.490008 0.251071 0.089 Uiso 1 1 calc GR . . . .
C15A C 0.6640(4) 0.2072(3) -0.0982(4) 0.101(3) Uani 0.875(8) 1 d . . . B 1
H15A H 0.684168 0.237077 -0.070038 0.151 Uiso 0.875(8) 1 calc GR . . B 1
H15B H 0.626203 0.220511 -0.128206 0.151 Uiso 0.875(8) 1 calc GR . . B 1
H15C H 0.690866 0.193474 -0.123124 0.151 Uiso 0.875(8) 1 calc GR . . B 1
C16 C 0.6503(2) 0.1633(2) -0.0584(2) 0.0655(13) Uani 1 1 d . . . . .
C16A C 0.6197(3) 0.1162(3) -0.1022(3) 0.100(3) Uani 0.875(8) 1 d . . . B 1
H16A H 0.644816 0.105358 -0.130292 0.150 Uiso 0.875(8) 1 calc GR . . B 1
H16B H 0.579665 0.127872 -0.129015 0.150 Uiso 0.875(8) 1 calc GR . . B 1
H16C H 0.614901 0.085182 -0.075202 0.150 Uiso 0.875(8) 1 calc GR . . B 1
C17A C 0.7084(3) 0.1396(4) -0.0124(3) 0.104(3) Uani 0.875(8) 1 d . . . B 1
H17A H 0.728893 0.167816 0.018331 0.156 Uiso 0.875(8) 1 calc GR . . B 1
H17B H 0.735417 0.127126 -0.037682 0.156 Uiso 0.875(8) 1 calc GR . . B 1
H17C H 0.697915 0.108897 0.011591 0.156 Uiso 0.875(8) 1 calc GR . . B 1
C19 C 0.60887(18) 0.1833(2) -0.0170(2) 0.0553(11) Uani 1 1 d . . . . .
C20 C 0.58549(17) 0.14461(18) 0.01841(18) 0.0485(9) Uani 1 1 d . . . . .
H20 H 0.598037 0.107941 0.016331 0.058 Uiso 1 1 calc R . . . .
C21 C 0.54619(16) 0.15443(16) 0.05590(17) 0.0410(8) Uani 1 1 d . . . . .
C22 C 0.52705(15) 0.10768(15) 0.09033(17) 0.0394(8) Uani 1 1 d . . . . .
C23 C 0.54235(17) 0.05297(16) 0.08665(18) 0.0476(9) Uani 1 1 d . . . . .
H23 H 0.569924 0.042505 0.062957 0.057 Uiso 1 1 calc R . . . .
C24 C 0.51692(18) 0.01414(16) 0.1179(2) 0.0507(10) Uani 1 1 d . . . . .
C25 C 0.47844(18) 0.02999(16) 0.15401(19) 0.0476(9) Uani 1 1 d . . . . .
H25 H 0.461086 0.003959 0.176353 0.057 Uiso 1 1 calc R . . . .
C26 C 0.46603(16) 0.08461(15) 0.15662(18) 0.0426(8) Uani 1 1 d . . . . .
C27 C 0.42479(17) 0.10817(15) 0.19365(19) 0.0434(9) Uani 1 1 d . . . . .
C28 C 0.5631(3) -0.0596(2) 0.0769(2) 0.0886(18) Uani 1 1 d . . . . .
H28A H 0.604532 -0.045437 0.093281 0.133 Uiso 1 1 calc GR . . . .
H28B H 0.545572 -0.047317 0.032059 0.133 Uiso 1 1 calc GR . . . .
H28C H 0.564089 -0.099521 0.078058 0.133 Uiso 1 1 calc GR . . . .
C29A C 0.4520(4) 0.2009(6) -0.1910(4) 0.097(5) Uani 0.606(12) 1 d . . . C 1
H29A H 0.489849 0.220835 -0.186921 0.146 Uiso 0.606(12) 1 calc GR . . C 1
H29B H 0.435886 0.187730 -0.235652 0.146 Uiso 0.606(12) 1 calc GR . . C 1
H29C H 0.459887 0.169821 -0.161038 0.146 Uiso 0.606(12) 1 calc GR . . C 1
C29B C 0.4532(7) 0.2615(9) -0.2051(7) 0.086(6) Uani 0.394(12) 1 d . . . C 2
C30A C 0.3948(7) 0.2888(4) -0.2163(4) 0.109(6) Uani 0.606(12) 1 d . . . C 1
H30A H 0.366513 0.314158 -0.204660 0.163 Uiso 0.606(12) 1 calc GR . . C 1
H30B H 0.378122 0.277316 -0.261640 0.163 Uiso 0.606(12) 1 calc GR . . C 1
H30C H 0.433922 0.306867 -0.211167 0.163 Uiso 0.606(12) 1 calc GR . . C 1
C30B C 0.3402(7) 0.2684(8) -0.2079(6) 0.097(8) Uani 0.394(12) 1 d . . . C 2
C31A C 0.3469(4) 0.2065(4) -0.1841(4) 0.070(3) Uani 0.606(12) 1 d . . . C 1
H31A H 0.335146 0.192511 -0.228665 0.105 Uiso 0.606(12) 1 calc GR . . C 1
H31B H 0.313904 0.228937 -0.177047 0.105 Uiso 0.606(12) 1 calc GR . . C 1
H31C H 0.354732 0.175945 -0.153441 0.105 Uiso 0.606(12) 1 calc GR . . C 1
C31B C 0.3969(10) 0.1809(7) -0.1755(6) 0.093(7) Uani 0.394(12) 1 d . . . C 2
C32 C 0.4034(2) 0.2405(2) -0.17338(19) 0.0598(12) Uani 1 1 d . . . . .
C33 C 0.42660(19) 0.2565(2) -0.10085(18) 0.0545(11) Uani 1 1 d . . . . .
C34 C 0.39401(19) 0.29693(19) -0.07603(18) 0.0544(11) Uani 1 1 d . . . . .
H34 H 0.357660 0.310502 -0.105004 0.065 Uiso 1 1 calc R . . . .
C35 C 0.41041(17) 0.31780(17) -0.01446(18) 0.0484(9) Uani 1 1 d . . . . .
C36 C 0.36904(18) 0.35817(17) 0.0041(2) 0.0532(10) Uani 1 1 d . . . . .
C37 C 0.3173(2) 0.3829(2) -0.0372(2) 0.0730(14) Uani 1 1 d . . . . .
H37 H 0.304025 0.373001 -0.081832 0.088 Uiso 1 1 calc R . . . .
C38 C 0.2863(2) 0.4212(2) -0.0132(3) 0.0789(15) Uani 1 1 d . U . . .
C39 C 0.3048(2) 0.4354(2) 0.0515(3) 0.0705(13) Uani 1 1 d . . . . .
H39 H 0.283551 0.462055 0.068640 0.085 Uiso 1 1 calc R . . . .
C40 C 0.35509(19) 0.40974(17) 0.0903(2) 0.0541(10) Uani 1 1 d . . . . .
C41 C 0.3801(2) 0.42174(17) 0.1615(2) 0.0548(10) Uani 1 1 d . . . . .
C42A C 0.2097(4) 0.4368(3) -0.1069(4) 0.071(3) Uani 0.645(11) 1 d . . . D 1
H42A H 0.194914 0.399218 -0.109158 0.106 Uiso 0.645(11) 1 calc GR . . D 1
H42B H 0.236684 0.440797 -0.134969 0.106 Uiso 0.645(11) 1 calc GR . . D 1
H42C H 0.175132 0.461671 -0.121649 0.106 Uiso 0.645(11) 1 calc GR . . D 1
C42B C 0.2037(7) 0.4767(6) -0.0534(7) 0.067(5) Uani 0.355(11) 1 d . . . D 2
H42D H 0.177075 0.464366 -0.027534 0.100 Uiso 0.355(11) 1 calc GR . . D 2
H42E H 0.179758 0.481488 -0.098748 0.100 Uiso 0.355(11) 1 calc GR . . D 2
H42F H 0.222419 0.511457 -0.036240 0.100 Uiso 0.355(11) 1 calc GR . . D 2
C43 C 0.70767(19) 0.22257(18) 0.1427(2) 0.0569(11) Uani 1 1 d D . . . .
H43A H 0.740620 0.240741 0.175179 0.085 Uiso 1 1 calc GR . . . .
H43B H 0.695919 0.244689 0.103114 0.085 Uiso 1 1 calc GR . . . .
H43C H 0.721487 0.186728 0.132577 0.085 Uiso 1 1 calc GR . . . .
C44 C 0.3738(3) 0.1612(3) 0.0049(3) 0.048(2) Uani 0.570(8) 1 d . . . E 2
H44A H 0.370062 0.125347 0.023428 0.072 Uiso 0.570(8) 1 calc GR . . E 2
H44B H 0.404511 0.159726 -0.018946 0.072 Uiso 0.570(8) 1 calc GR . . E 2
H44C H 0.334615 0.171825 -0.024770 0.072 Uiso 0.570(8) 1 calc GR . . E 2
C45 C 0.4960(2) 0.4396(2) 0.0435(2) 0.0783(15) Uani 1 1 d D . . . .
H45A H 0.459111 0.461295 0.038925 0.117 Uiso 1 1 calc GR . . . .
H45B H 0.489181 0.413515 0.007584 0.117 Uiso 1 1 calc GR . . . .
H45C H 0.529735 0.463767 0.042618 0.117 Uiso 1 1 calc GR . . . .
N1 N 0.66713(12) 0.33643(12) 0.19212(13) 0.0369(6) Uani 1 1 d . . . . .
N2 N 0.48916(12) 0.12225(12) 0.12481(14) 0.0369(6) Uani 1 1 d . . . . .
N3 N 0.38619(14) 0.37233(14) 0.06740(15) 0.0476(8) Uani 1 1 d . . . . .
Ni1 Ni 0.53029(2) 0.26798(2) 0.01066(2) 0.04051(13) Uani 1 1 d . . . . .
Ni2 Ni 0.60490(2) 0.27820(2) 0.18978(2) 0.03389(12) Uani 1 1 d D . . . .
Ni3 Ni 0.46711(2) 0.20037(2) 0.13365(2) 0.03261(12) Uani 1 1 d . . . . .
Ni4 Ni 0.46432(2) 0.34636(2) 0.12904(2) 0.03774(13) Uani 1 1 d D . . . .
Ni5 Ni 0.500000 0.27567(2) 0.250000 0.02890(14) Uani 1 2 d S T P . .
O1 O 0.53624(12) 0.32927(12) -0.05018(12) 0.0517(7) Uani 1 1 d . . . . .
O2 O 0.58887(10) 0.30593(10) 0.08680(11) 0.0381(5) Uani 1 1 d . . . . .
O3 O 0.65701(11) 0.27689(10) 0.28898(12) 0.0403(6) Uani 1 1 d . . . . .
O4 O 0.72656(13) 0.32518(12) 0.36143(12) 0.0579(8) Uani 1 1 d . . . . .
O5 O 0.79513(12) 0.45530(11) 0.20188(13) 0.0513(7) Uani 1 1 d . . . . .
O6 O 0.59891(12) 0.23296(12) -0.01732(13) 0.0512(7) Uani 1 1 d . . . . .
O7 O 0.52347(10) 0.20128(10) 0.06430(11) 0.0389(5) Uani 1 1 d . . . . .
O8 O 0.41824(11) 0.15918(10) 0.19005(12) 0.0418(6) Uani 1 1 d . . . . .
O9 O 0.40159(14) 0.07664(11) 0.22502(15) 0.0612(8) Uani 1 1 d . . . . .
O10 O 0.52705(15) -0.04017(12) 0.11652(16) 0.0695(9) Uani 1 1 d . . . . .
O11 O 0.47239(13) 0.23264(11) -0.06836(13) 0.0522(7) Uani 1 1 d . . . . .
O12 O 0.45911(11) 0.30660(11) 0.03151(11) 0.0426(6) Uani 1 1 d . . . . .
O13 O 0.42864(13) 0.39669(10) 0.18989(12) 0.0500(7) Uani 1 1 d . . . . .
O14 O 0.35362(16) 0.45525(13) 0.18783(17) 0.0727(9) Uani 1 1 d . . . . .
O15 O 0.2375(2) 0.4477(2) -0.0510(3) 0.143(2) Uani 1 1 d . U . . .
O16 O 0.54351(10) 0.22305(9) 0.20242(11) 0.0313(5) Uani 1 1 d . . . . .
H16 H 0.563126 0.191867 0.230518 0.038 Uiso 1 1 calc R . . . .
O17 O 0.43934(10) 0.27390(8) 0.15731(11) 0.0324(5) Uani 1 1 d . . . . .
H17 H 0.396013 0.273557 0.158362 0.039 Uiso 1 1 calc R . . . .
O18 O 0.45969(10) 0.32970(9) 0.29876(10) 0.0339(5) Uani 1 1 d . . . . .
H18 H 0.442600 0.362460 0.272211 0.041 Uiso 1 1 calc R . . . .
O19 O 0.65691(12) 0.21610(11) 0.16781(14) 0.0503(7) Uani 1 1 d D . . . .
H19 H 0.6593(15) 0.1838(7) 0.1857(19) 0.076 Uiso 1 1 d DR . . . .
O20 O 0.39028(12) 0.19758(12) 0.05239(14) 0.0576(8) Uani 1 1 d . . . . .
H20A H 0.369767 0.227779 0.049464 0.086 Uiso 0.430(8) 1 d GR . . E 1
H20B H 0.366433 0.173021 0.061316 0.086 Uiso 0.430(8) 1 d GR . . E 1
O21 O 0.50991(14) 0.41158(12) 0.10229(13) 0.0582(7) Uani 1 1 d D . . . .
H21 H 0.5359(18) 0.4310(13) 0.1315(9) 0.087 Uiso 1 1 d DR . . . .
O22 O 0.3254(3) 0.1208(3) -0.0509(4) 0.070(3) Uani 0.430(8) 1 d . . . E 1


_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
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C4 1.504(10) . ?
C1B C4 1.531(17) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2A C4 1.533(9) . ?
C2B C4 1.586(13) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C3A C4 1.505(10) . ?
C3B C4 1.57(3) . ?
C4 C5 1.524(5) . ?
C5 C6 1.418(5) . ?
C5 O1 1.250(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(5) . ?
C7 C8 1.500(5) . ?
C7 O2 1.295(4) . ?
C8 C9 1.380(5) . ?
C8 N1 1.343(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C10 C11 1.386(5) . ?
C10 O5 1.355(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(5) . ?
C12 C13 1.517(5) . ?
C12 N1 1.336(4) . ?
C13 O3 1.278(4) . ?
C13 O4 1.227(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 O5 1.425(5) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15A C16 1.463(8) . ?
C16 C16A 1.530(8) . ?
C16 C17A 1.532(8) . ?
C16 C19 1.550(6) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C19 C20 1.411(6) . ?
C19 O6 1.241(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(5) . ?
C21 C22 1.495(5) . ?
C21 O7 1.296(4) . ?
C22 C23 1.396(5) . ?
C22 N2 1.337(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(6) . ?
C24 C25 1.382(6) . ?
C24 O10 1.355(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(5) . ?
C26 C27 1.509(5) . ?
C26 N2 1.342(5) . ?
C27 O8 1.261(4) . ?
C27 O9 1.238(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 O10 1.423(6) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29A C32 1.601(11) . ?
C29B C32 1.570(16) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30A C32 1.480(10) . ?
C30B C32 1.585(14) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31A C32 1.504(9) . ?
C31B C32 1.472(16) . ?
C32 C33 1.546(5) . ?
C33 C34 1.431(7) . ?
C33 O11 1.234(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(5) . ?
C35 C36 1.500(6) . ?
C35 O12 1.296(4) . ?
C36 C37 1.405(6) . ?
C36 N3 1.348(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.364(7) . ?
C38 C39 1.376(7) . ?
C38 O15 1.351(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.372(6) . ?
C40 C41 1.502(6) . ?
C40 N3 1.337(5) . ?
C41 O13 1.269(5) . ?
C41 O14 1.247(5) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42A O15 1.219(8) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C42B O15 1.043(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 O19 1.421(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 O20 1.326(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 O21 1.392(5) . ?
N1 Ni2 2.011(3) . ?
N2 Ni3 2.006(3) . ?
N3 Ni4 2.010(3) . ?
Ni1 O1 2.020(3) . ?
Ni1 O2 2.028(2) . ?
Ni1 O6 2.025(3) . ?
Ni1 O7 2.032(2) . ?
Ni1 O11 2.032(3) . ?
Ni1 O12 2.042(3) . ?
Ni2 O2 2.239(2) . ?
Ni2 O3 2.128(2) . ?
Ni2 O16 2.025(2) . ?
Ni2 O18 2.014(2) 2_655 ?
Ni2 O19 2.069(3) . ?
Ni3 O7 2.225(2) . ?
Ni3 O8 2.120(2) . ?
Ni3 O16 2.027(2) . ?
Ni3 O17 2.025(2) . ?
Ni3 O20 2.104(3) . ?
Ni4 O12 2.279(2) . ?
Ni4 O13 2.119(3) . ?
Ni4 O17 2.013(2) . ?
Ni4 O18 2.023(2) 2_655 ?
Ni4 O21 2.079(3) . ?
Ni5 O16 2.067(2) 2_655 ?
Ni5 O16 2.067(2) . ?
Ni5 O17 2.083(2) 2_655 ?
Ni5 O17 2.083(2) . ?
Ni5 O18 2.060(2) . ?
Ni5 O18 2.060(2) 2_655 ?
O16 H16 1.0000 . ?
O17 H17 1.0000 . ?
O18 H18 1.0000 . ?
O19 H19 0.875(9) . ?
O20 H20A 0.8709 . ?
O20 H20B 0.8704 . ?
O21 H21 0.876(9) . ?

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
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C4 C1A H1AA 109.5 . . ?
C4 C1A H1AB 109.5 . . ?
C4 C1A H1AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C4 C2A H2AA 109.5 . . ?
C4 C2A H2AB 109.5 . . ?
C4 C2A H2AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C4 C3A H3AA 109.5 . . ?
C4 C3A H3AB 109.5 . . ?
C4 C3A H3AC 109.5 . . ?
C1A C4 C2A 108.2(7) . . ?
C1A C4 C3A 111.3(6) . . ?
C1A C4 C5 106.7(5) . . ?
C1B C4 C2B 110.7(11) . . ?
C1B C4 C3B 103.8(15) . . ?
C3A C4 C2A 110.2(6) . . ?
C3A C4 C5 113.3(4) . . ?
C3B C4 C2B 110.7(10) . . ?
C5 C4 C1B 111.2(8) . . ?
C5 C4 C2A 106.8(4) . . ?
C5 C4 C2B 111.2(6) . . ?
C5 C4 C3B 108.9(8) . . ?
C6 C5 C4 120.2(4) . . ?
O1 C5 C4 116.5(3) . . ?
O1 C5 C6 123.3(3) . . ?
C5 C6 H6 116.3 . . ?
C7 C6 C5 127.4(4) . . ?
C7 C6 H6 116.3 . . ?
C6 C7 C8 118.2(3) . . ?
O2 C7 C6 126.6(3) . . ?
O2 C7 C8 115.1(3) . . ?
C9 C8 C7 126.8(3) . . ?
N1 C8 C7 112.8(3) . . ?
N1 C8 C9 120.4(3) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 119.1(3) . . ?
O5 C10 C9 115.9(3) . . ?
O5 C10 C11 125.1(3) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 C13 123.3(3) . . ?
N1 C12 C11 122.5(3) . . ?
N1 C12 C13 114.1(3) . . ?
O3 C13 C12 114.8(3) . . ?
O4 C13 C12 119.3(3) . . ?
O4 C13 O3 125.9(3) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C16 C15A H15A 109.5 . . ?
C16 C15A H15B 109.5 . . ?
C16 C15A H15C 109.5 . . ?
C15A C16 C16A 109.7(5) . . ?
C15A C16 C17A 111.4(5) . . ?
C15A C16 C19 111.5(5) . . ?
C16A C16 C17A 106.0(5) . . ?
C16A C16 C19 109.9(4) . . ?
C17A C16 C19 108.2(4) . . ?
C16 C16A H16A 109.5 . . ?
C16 C16A H16B 109.5 . . ?
C16 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C16 C17A H17A 109.5 . . ?
C16 C17A H17B 109.5 . . ?
C16 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C20 C19 C16 118.7(4) . . ?
O6 C19 C16 116.7(4) . . ?
O6 C19 C20 124.6(4) . . ?
C19 C20 H20 116.5 . . ?
C21 C20 C19 126.9(4) . . ?
C21 C20 H20 116.5 . . ?
C20 C21 C22 118.7(3) . . ?
O7 C21 C20 125.9(4) . . ?
O7 C21 C22 115.4(3) . . ?
C23 C22 C21 126.7(3) . . ?
N2 C22 C21 113.1(3) . . ?
N2 C22 C23 120.1(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 119.9(4) . . ?
O10 C24 C23 124.7(4) . . ?
O10 C24 C25 115.4(4) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 C24 118.0(4) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 C27 124.2(3) . . ?
N2 C26 C25 122.4(3) . . ?
N2 C26 C27 113.4(3) . . ?
O8 C27 C26 115.5(3) . . ?
O9 C27 C26 118.2(3) . . ?
O9 C27 O8 126.3(3) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O10 C28 H28A 109.5 . . ?
O10 C28 H28B 109.5 . . ?
O10 C28 H28C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C32 C29A H29A 109.5 . . ?
C32 C29A H29B 109.5 . . ?
C32 C29A H29C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C32 C30A H30A 109.5 . . ?
C32 C30A H30B 109.5 . . ?
C32 C30A H30C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C32 C31A H31A 109.5 . . ?
C32 C31A H31B 109.5 . . ?
C32 C31A H31C 109.5 . . ?
C29B C32 C30B 109.7(11) . . ?
C30A C32 C29A 108.7(8) . . ?
C30A C32 C31A 113.0(7) . . ?
C30A C32 C33 111.7(5) . . ?
C31A C32 C29A 104.7(7) . . ?
C31A C32 C33 109.5(4) . . ?
C31B C32 C29B 113.1(11) . . ?
C31B C32 C30B 110.1(11) . . ?
C31B C32 C33 106.7(6) . . ?
C33 C32 C29A 108.9(4) . . ?
C33 C32 C29B 105.3(6) . . ?
C33 C32 C30B 111.9(6) . . ?
C34 C33 C32 118.7(4) . . ?
O11 C33 C32 116.5(4) . . ?
O11 C33 C34 124.7(3) . . ?
C33 C34 H34 117.0 . . ?
C35 C34 C33 126.0(4) . . ?
C35 C34 H34 117.0 . . ?
C34 C35 C36 118.7(3) . . ?
O12 C35 C34 126.9(4) . . ?
O12 C35 C36 114.4(3) . . ?
C37 C36 C35 127.1(4) . . ?
N3 C36 C35 114.1(3) . . ?
N3 C36 C37 118.7(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C39 120.5(4) . . ?
O15 C38 C37 122.5(6) . . ?
O15 C38 C39 117.0(6) . . ?
C38 C39 H39 121.1 . . ?
C40 C39 C38 117.7(5) . . ?
C40 C39 H39 121.1 . . ?
C39 C40 C41 122.9(4) . . ?
N3 C40 C39 122.5(4) . . ?
N3 C40 C41 114.6(3) . . ?
O13 C41 C40 115.3(4) . . ?
O14 C41 C40 119.6(4) . . ?
O14 C41 O13 125.1(4) . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
O15 C42A H42A 109.5 . . ?
O15 C42A H42B 109.5 . . ?
O15 C42A H42C 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
O15 C42B H42D 109.5 . . ?
O15 C42B H42E 109.5 . . ?
O15 C42B H42F 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O19 C43 H43A 109.5 . . ?
O19 C43 H43B 109.5 . . ?
O19 C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O20 C44 H44A 109.5 . . ?
O20 C44 H44B 109.5 . . ?
O20 C44 H44C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O21 C45 H45A 109.5 . . ?
O21 C45 H45B 109.5 . . ?
O21 C45 H45C 109.5 . . ?
C8 N1 Ni2 122.6(2) . . ?
C12 N1 C8 119.9(3) . . ?
C12 N1 Ni2 117.4(2) . . ?
C22 N2 C26 120.4(3) . . ?
C22 N2 Ni3 121.9(2) . . ?
C26 N2 Ni3 117.7(2) . . ?
C36 N3 Ni4 122.4(3) . . ?
C40 N3 C36 120.7(3) . . ?
C40 N3 Ni4 116.5(3) . . ?
O1 Ni1 O2 91.60(10) . . ?
O1 Ni1 O6 85.83(12) . . ?
O1 Ni1 O7 174.34(10) . . ?
O1 Ni1 O11 85.79(11) . . ?
O1 Ni1 O12 89.84(11) . . ?
O2 Ni1 O7 93.07(9) . . ?
O2 Ni1 O11 177.37(10) . . ?
O2 Ni1 O12 90.06(10) . . ?
O6 Ni1 O2 92.19(10) . . ?
O6 Ni1 O7 90.80(11) . . ?
O6 Ni1 O11 87.31(11) . . ?
O6 Ni1 O12 175.18(11) . . ?
O7 Ni1 O11 89.52(10) . . ?
O7 Ni1 O12 93.34(10) . . ?
O11 Ni1 O12 90.25(11) . . ?
N1 Ni2 O2 74.26(10) . . ?
N1 Ni2 O3 77.82(10) . . ?
N1 Ni2 O16 170.76(10) . . ?
N1 Ni2 O18 95.25(11) . 2_655 ?
N1 Ni2 O19 94.57(12) . . ?
O3 Ni2 O2 151.73(9) . . ?
O16 Ni2 O2 113.95(9) . . ?
O16 Ni2 O3 94.24(9) . . ?
O16 Ni2 O19 90.23(10) . . ?
O18 Ni2 O2 90.29(9) 2_655 . ?
O18 Ni2 O3 96.59(9) 2_655 . ?
O18 Ni2 O16 80.86(9) 2_655 . ?
O18 Ni2 O19 168.67(10) 2_655 . ?
O19 Ni2 O2 86.94(10) . . ?
O19 Ni2 O3 91.00(11) . . ?
N2 Ni3 O7 74.80(11) . . ?
N2 Ni3 O8 77.59(11) . . ?
N2 Ni3 O16 98.16(10) . . ?
N2 Ni3 O17 168.84(11) . . ?
N2 Ni3 O20 93.76(11) . . ?
O8 Ni3 O7 152.06(9) . . ?
O16 Ni3 O7 86.41(9) . . ?
O16 Ni3 O8 101.76(9) . . ?
O16 Ni3 O20 164.69(11) . . ?
O17 Ni3 O7 116.10(9) . . ?
O17 Ni3 O8 91.68(9) . . ?
O17 Ni3 O16 80.88(9) . . ?
O17 Ni3 O20 89.25(10) . . ?
O20 Ni3 O7 87.48(11) . . ?
O20 Ni3 O8 90.14(12) . . ?
N3 Ni4 O12 74.00(11) . . ?
N3 Ni4 O13 78.05(12) . . ?
N3 Ni4 O17 101.64(11) . . ?
N3 Ni4 O18 170.49(12) . 2_655 ?
N3 Ni4 O21 89.94(13) . . ?
O13 Ni4 O12 152.04(10) . . ?
O17 Ni4 O12 87.18(9) . . ?
O17 Ni4 O13 98.00(10) . . ?
O17 Ni4 O18 81.25(9) . 2_655 ?
O17 Ni4 O21 166.15(11) . . ?
O18 Ni4 O12 115.34(9) 2_655 . ?
O18 Ni4 O13 92.61(10) 2_655 . ?
O18 Ni4 O21 88.54(10) 2_655 . ?
O21 Ni4 O12 88.79(10) . . ?
O21 Ni4 O13 91.76(12) . . ?
O16 Ni5 O16 102.61(12) 2_655 . ?
O16 Ni5 O17 99.87(9) 2_655 . ?
O16 Ni5 O17 99.87(9) . 2_655 ?
O16 Ni5 O17 78.61(9) . . ?
O16 Ni5 O17 78.61(9) 2_655 2_655 ?
O17 Ni5 O17 177.60(12) . 2_655 ?
O18 Ni5 O16 78.80(9) 2_655 . ?
O18 Ni5 O16 78.80(9) . 2_655 ?
O18 Ni5 O16 177.83(8) 2_655 2_655 ?
O18 Ni5 O16 177.83(8) . . ?
O18 Ni5 O17 78.74(9) . 2_655 ?
O18 Ni5 O17 102.84(9) . . ?
O18 Ni5 O17 102.84(9) 2_655 2_655 ?
O18 Ni5 O17 78.74(9) 2_655 . ?
O18 Ni5 O18 99.84(13) 2_655 . ?
C5 O1 Ni1 125.0(2) . . ?
C7 O2 Ni1 121.8(2) . . ?
C7 O2 Ni2 115.1(2) . . ?
Ni1 O2 Ni2 122.87(11) . . ?
C13 O3 Ni2 115.1(2) . . ?
C10 O5 C14 117.9(3) . . ?
C19 O6 Ni1 124.9(3) . . ?
C21 O7 Ni1 122.7(2) . . ?
C21 O7 Ni3 114.5(2) . . ?
Ni1 O7 Ni3 122.45(12) . . ?
C27 O8 Ni3 115.8(2) . . ?
C24 O10 C28 118.4(4) . . ?
C33 O11 Ni1 121.5(3) . . ?
C35 O12 Ni1 120.3(2) . . ?
C35 O12 Ni4 114.8(2) . . ?
Ni1 O12 Ni4 123.98(11) . . ?
C41 O13 Ni4 115.1(3) . . ?
C42A O15 C38 127.0(8) . . ?
C42B O15 C38 146.9(11) . . ?
Ni2 O16 Ni3 125.34(11) . . ?
Ni2 O16 Ni5 95.58(9) . . ?
Ni2 O16 H16 112.3 . . ?
Ni3 O16 Ni5 95.29(9) . . ?
Ni3 O16 H16 112.3 . . ?
Ni5 O16 H16 112.3 . . ?
Ni3 O17 Ni5 94.83(9) . . ?
Ni3 O17 H17 112.5 . . ?
Ni4 O17 Ni3 125.22(12) . . ?
Ni4 O17 Ni5 95.62(9) . . ?
Ni4 O17 H17 112.5 . . ?
Ni5 O17 H17 112.5 . . ?
Ni2 O18 Ni4 122.66(11) 2_655 2_655 ?
Ni2 O18 Ni5 96.13(9) 2_655 . ?
Ni2 O18 H18 112.9 2_655 . ?
Ni4 O18 Ni5 96.05(9) 2_655 . ?
Ni4 O18 H18 112.9 2_655 . ?
Ni5 O18 H18 112.9 . . ?
C43 O19 Ni2 126.1(3) . . ?
C43 O19 H19 108.0(14) . . ?
Ni2 O19 H19 122.5(14) . . ?
C44 O20 Ni3 130.6(3) . . ?
Ni3 O20 H20A 110.0 . . ?
Ni3 O20 H20B 105.8 . . ?
H20A O20 H20B 104.2 . . ?
C45 O21 Ni4 128.6(3) . . ?
C45 O21 H21 108.5(14) . . ?
Ni4 O21 H21 121.1(14) . . ?

_platon_squeeze_details          ?
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 0.380 0.750 0.370 1073 211 ' '
2 0.246 0.250 0.004 1073 211 ' '
3 0.500 0.917 0.250 32 -3 ' '
4 1.000 0.417 0.250 32 -3 ' '
5 0.500 0.083 0.750 32 -3 ' '
6 1.000 0.583 0.750 32 -3 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Ni9L3
_database_code_depnum_ccdc_archive 'CCDC 1816598'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_audit_creation_date             2018-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        Ni9L3
_chemical_formula_moiety         'C67 H74 N6 Ni9 O42, C35 H40 N3 Ni4.5 O21'
_chemical_formula_sum            'C102 H99 N9 Ni13.50 O63'
_chemical_formula_weight         3251.48
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.678(5)
_cell_length_b                   35.508(4)
_cell_length_c                   28.756(3)
_cell_angle_alpha                90
_cell_angle_beta                 126.1890(10)
_cell_angle_gamma                90
_cell_volume                     35993(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.424
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1565 before and 0.0564 after correction. The Ratio of minimum to maximum transmission is 0.7914. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13248
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            153585
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.581
_diffrn_reflns_theta_max         23.581
_diffrn_reflns_theta_min         1.147
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17908
_reflns_number_total             26764
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.813
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1725
_refine_ls_number_reflns         26764
_refine_ls_number_restraints     963
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1142P)²+301.5135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2361
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H34 of O34, H33 of O33, H32 of O32, H31 of O31, H60 of O60,
   H59 of O59, H58A of O58, H36A of O36, H35 of O35
 At 1.5 times of:
  All C(H,H,H) groups, H63A of O63, H62 of O62, H39A of O39, All O(H,H) groups
2. Restrained distances
 O62-H62
 0.87 with sigma of 0.01
 O63-H63A
 0.87 with sigma of 0.01
 O39-H39A
 0.87 with sigma of 0.01
 C101-H62
 1.947601 with sigma of 0.02
 Ni12-H62
 2.661492 with sigma of 0.02
 C102-H63A
 1.905641 with sigma of 0.02
 Ni13-H63A
 2.640559 with sigma of 0.02
 C67-H39A
 1.870868 with sigma of 0.02
 Ni4-H39A
 2.686496 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4.a Rotating group:
 O37(H37A,H37B), O38(H38A,H38B), O40(H40A,H40B), O41(H41A,H41B), O42(H42A,
 H42B), O61(H61A,H61B)
4.b Ternary CH refined with riding coordinates:
 O31(H31), O32(H32), O33(H33), O34(H34), O35(H35), O36(H36A), O58(H58A),
 O59(H59), O60(H60)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C14(H14), C17(H17), C19(H19), C25(H25), C28(H28),
 C30(H30), C36(H36), C39(H39), C41(H41), C47(H47), C50(H50), C52(H52), C58(H58),
  C61(H61), C63(H63), C70(H70), C73(H73), C75(H75), C81(H81), C84(H84),
 C86(H86), C92(H92), C95(H95), C97(H97)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C78(H78A,H78B,
 H78C), C79(H79A,H79B,H79C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C),
 C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C102(H10I,H10G,H10H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.7536(3) 0.7388(3) 0.1384(5) 0.080(3) Uani 1 1 d . U . . .
H1A H 0.777782 0.752172 0.163207 0.119 Uiso 1 1 calc GR . . . .
H1B H 0.733831 0.756550 0.110941 0.119 Uiso 1 1 calc GR . . . .
H1C H 0.756135 0.718893 0.117252 0.119 Uiso 1 1 calc GR . . . .
C2 C 0.7429(4) 0.7215(3) 0.1750(5) 0.077(3) Uani 1 1 d . U . . .
C3 C 0.7127(3) 0.6979(3) 0.1490(4) 0.067(2) Uani 1 1 d . U . . .
H3 H 0.698106 0.696675 0.108222 0.081 Uiso 1 1 calc R . . . .
C4 C 0.7003(3) 0.6751(3) 0.1741(4) 0.060(2) Uani 1 1 d . U . . .
C5 C 0.6684(3) 0.6495(3) 0.1370(4) 0.060(2) Uani 1 1 d . U . . .
C6 C 0.6464(3) 0.6458(3) 0.0774(4) 0.064(2) Uani 1 1 d . U . . .
H6 H 0.650526 0.662187 0.055494 0.077 Uiso 1 1 calc R . . . .
C7 C 0.6194(3) 0.6191(3) 0.0506(4) 0.071(2) Uani 1 1 d . U . . .
C8 C 0.6116(3) 0.5963(3) 0.0804(4) 0.074(3) Uani 1 1 d . U . . .
H8 H 0.592961 0.577128 0.061415 0.089 Uiso 1 1 calc R . . . .
C9 C 0.6319(3) 0.6020(3) 0.1393(5) 0.077(3) Uani 1 1 d . U . . .
C10 C 0.6265(4) 0.5799(4) 0.1786(5) 0.083(3) Uani 1 1 d . U . . .
C11 C 0.5729(4) 0.5882(4) -0.0396(5) 0.090(4) Uani 1 1 d . U . . .
H11A H 0.562493 0.589550 -0.080470 0.135 Uiso 1 1 calc GR . . . .
H11B H 0.552374 0.591612 -0.035353 0.135 Uiso 1 1 calc GR . . . .
H11C H 0.584824 0.563602 -0.024095 0.135 Uiso 1 1 calc GR . . . .
C12 C 0.6709(7) 0.7999(5) 0.2357(7) 0.230(9) Uani 1 1 d . U . . .
H12A H 0.652830 0.792476 0.195293 0.345 Uiso 1 1 calc GR . . . .
H12B H 0.684676 0.822484 0.238006 0.345 Uiso 1 1 calc GR . . . .
H12C H 0.657259 0.805271 0.252351 0.345 Uiso 1 1 calc GR . . . .
C13 C 0.6989(7) 0.7682(4) 0.2689(6) 0.173(5) Uani 1 1 d . U . . .
C14 C 0.7028(6) 0.7537(4) 0.3187(6) 0.157(5) Uani 1 1 d . U . . .
H14 H 0.689623 0.766897 0.330665 0.188 Uiso 1 1 calc R . . . .
C15 C 0.7229(5) 0.7234(3) 0.3504(5) 0.130(4) Uani 1 1 d . U . . .
C16 C 0.7244(5) 0.7142(3) 0.4022(5) 0.124(4) Uani 1 1 d . U . . .
C17 C 0.7049(5) 0.7336(4) 0.4210(5) 0.127(4) Uani 1 1 d . U . . .
H17 H 0.688632 0.754246 0.399932 0.152 Uiso 1 1 calc R . . . .
C18 C 0.7104(5) 0.7215(4) 0.4691(5) 0.126(4) Uani 1 1 d . U . . .
C19 C 0.7307(5) 0.6903(3) 0.4988(5) 0.116(4) Uani 1 1 d . U . . .
H19 H 0.732823 0.681719 0.531893 0.139 Uiso 1 1 calc R . . . .
C20 C 0.7483(5) 0.6715(3) 0.4772(5) 0.110(3) Uani 1 1 d . U . . .
C21 C 0.7713(4) 0.6355(3) 0.5031(5) 0.102(3) Uani 1 1 d . U . . .
C22 C 0.6933(6) 0.7315(4) 0.5333(7) 0.140(5) Uani 1 1 d . U . . .
H22A H 0.680343 0.707249 0.525299 0.211 Uiso 1 1 calc GR . . . .
H22B H 0.681376 0.750272 0.542761 0.211 Uiso 1 1 calc GR . . . .
H22C H 0.720082 0.728666 0.565898 0.211 Uiso 1 1 calc GR . . . .
C23 C 0.8553(7) 0.7802(4) 0.4017(8) 0.194(8) Uani 1 1 d . U . . .
H23A H 0.842205 0.802874 0.400921 0.291 Uiso 1 1 calc GR . . . .
H23B H 0.870293 0.786298 0.387477 0.291 Uiso 1 1 calc GR . . . .
H23C H 0.872115 0.770801 0.441323 0.291 Uiso 1 1 calc GR . . . .
C24 C 0.8240(6) 0.7478(4) 0.3606(7) 0.119(5) Uani 1 1 d . U . . .
C25 C 0.8452(5) 0.7155(4) 0.3628(6) 0.119(4) Uani 1 1 d . U . . .
H25 H 0.871590 0.718542 0.381071 0.143 Uiso 1 1 calc R . . . .
C26 C 0.8295(4) 0.6810(3) 0.3401(5) 0.096(3) Uani 1 1 d . U . . .
C27 C 0.8535(4) 0.6504(4) 0.3459(5) 0.093(3) Uani 1 1 d . U . . .
C28 C 0.8908(4) 0.6530(5) 0.3619(5) 0.111(4) Uani 1 1 d . U . . .
H28 H 0.902242 0.677036 0.368372 0.133 Uiso 1 1 calc R . . . .
C29 C 0.9100(4) 0.6218(5) 0.3680(6) 0.108(3) Uani 1 1 d . U . . .
C30 C 0.8941(3) 0.5859(4) 0.3583(5) 0.092(3) Uani 1 1 d . U . . .
H30 H 0.907976 0.563809 0.363041 0.111 Uiso 1 1 calc R . . . .
C31 C 0.8570(3) 0.5840(3) 0.3413(4) 0.070(2) Uani 1 1 d . U . . .
C32 C 0.8351(3) 0.5489(3) 0.3259(4) 0.063(2) Uani 1 1 d . U . . .
C33 C 0.9645(5) 0.6521(6) 0.3898(8) 0.192(8) Uani 1 1 d . U . . .
H33A H 0.950232 0.665805 0.353171 0.289 Uiso 1 1 calc GR . . . .
H33B H 0.990649 0.648376 0.402805 0.289 Uiso 1 1 calc GR . . . .
H33C H 0.964401 0.666544 0.418744 0.289 Uiso 1 1 calc GR . . . .
C34 C 0.6248(5) 0.4263(6) 0.3986(8) 0.163(7) Uani 1 1 d . U . . .
H34A H 0.632023 0.441468 0.432124 0.244 Uiso 1 1 calc GR . . . .
H34B H 0.623047 0.399734 0.406172 0.244 Uiso 1 1 calc GR . . . .
H34C H 0.600077 0.434783 0.364802 0.244 Uiso 1 1 calc GR . . . .
C35 C 0.6548(5) 0.4307(5) 0.3870(6) 0.124(4) Uani 1 1 d . U . . .
C36 C 0.6431(4) 0.4297(4) 0.3249(5) 0.127(4) Uani 1 1 d . U . . .
H36 H 0.620756 0.416288 0.296502 0.152 Uiso 1 1 calc R . . . .
C37 C 0.6633(4) 0.4471(4) 0.3088(5) 0.103(3) Uani 1 1 d . U . . .
C38 C 0.6432(4) 0.4535(4) 0.2457(5) 0.113(3) Uani 1 1 d . U . . .
C39 C 0.6086(4) 0.4395(5) 0.2022(5) 0.152(5) Uani 1 1 d . U . . .
H39 H 0.595240 0.423668 0.211156 0.182 Uiso 1 1 calc R . . . .
C40 C 0.5929(5) 0.4478(6) 0.1463(6) 0.166(5) Uani 1 1 d . U . . .
C41 C 0.6154(4) 0.4693(5) 0.1333(5) 0.139(4) Uani 1 1 d . U . . .
H41 H 0.607776 0.472595 0.094971 0.167 Uiso 1 1 calc R . . . .
C42 C 0.6500(4) 0.4851(4) 0.1821(4) 0.105(3) Uani 1 1 d . U . . .
C43 C 0.6751(3) 0.5097(3) 0.1779(4) 0.074(3) Uani 1 1 d . U . . .
C44 C 0.5413(7) 0.4434(6) 0.0471(7) 0.246(11) Uani 1 1 d . U . . .
H44A H 0.513749 0.445349 0.026133 0.369 Uiso 1 1 calc GR . . . .
H44B H 0.547155 0.423922 0.029257 0.369 Uiso 1 1 calc GR . . . .
H44C H 0.551485 0.467606 0.045764 0.369 Uiso 1 1 calc GR . . . .
C45 C 0.8014(4) 0.4216(3) 0.6101(4) 0.090(4) Uani 1 1 d . U . . .
H45A H 0.795706 0.394643 0.605947 0.135 Uiso 1 1 calc GR . . . .
H45B H 0.796690 0.432730 0.636562 0.135 Uiso 1 1 calc GR . . . .
H45C H 0.828096 0.425293 0.625604 0.135 Uiso 1 1 calc GR . . . .
C46 C 0.7764(3) 0.4405(3) 0.5521(4) 0.071(3) Uani 1 1 d . U . . .
C47 C 0.7609(3) 0.4752(3) 0.5517(4) 0.066(2) Uani 1 1 d . U . . .
H47 H 0.766445 0.483275 0.587453 0.079 Uiso 1 1 calc R . . . .
C48 C 0.7384(3) 0.4992(3) 0.5050(4) 0.062(2) Uani 1 1 d . U . . .
C49 C 0.7224(3) 0.5344(3) 0.5129(4) 0.074(2) Uani 1 1 d . U . . .
C50 C 0.7230(4) 0.5426(3) 0.5596(5) 0.084(3) Uani 1 1 d . U . . .
H50 H 0.734822 0.526061 0.591701 0.100 Uiso 1 1 calc R . . . .
C51 C 0.7065(4) 0.5751(4) 0.5596(5) 0.102(3) Uani 1 1 d . U . . .
C52 C 0.6889(4) 0.5990(4) 0.5116(5) 0.105(3) Uani 1 1 d . U . . .
H52 H 0.677276 0.621929 0.510635 0.126 Uiso 1 1 calc R . . . .
C53 C 0.6892(4) 0.5880(4) 0.4657(5) 0.095(3) Uani 1 1 d . U . . .
C54 C 0.6730(4) 0.6121(4) 0.4125(6) 0.111(3) Uani 1 1 d . U . . .
C55 C 0.7236(5) 0.5649(5) 0.6554(6) 0.142(5) Uani 1 1 d . U . . .
H55A H 0.718595 0.538124 0.645343 0.213 Uiso 1 1 calc GR . . . .
H55B H 0.714280 0.571869 0.677983 0.213 Uiso 1 1 calc GR . . . .
H55C H 0.750945 0.569594 0.678168 0.213 Uiso 1 1 calc GR . . . .
C56 C 0.7595(4) 0.3338(3) 0.3882(5) 0.123(6) Uani 1 1 d . U . . .
H56A H 0.747612 0.318870 0.402183 0.184 Uiso 1 1 calc GR . . . .
H56B H 0.785592 0.325098 0.406744 0.184 Uiso 1 1 calc GR . . . .
H56C H 0.745068 0.330902 0.346359 0.184 Uiso 1 1 calc GR . . . .
C57 C 0.7600(4) 0.3759(3) 0.4030(5) 0.082(3) Uani 1 1 d . U . . .
C58 C 0.7924(4) 0.3949(3) 0.4174(4) 0.080(3) Uani 1 1 d . U . . .
H58 H 0.811343 0.380141 0.419572 0.096 Uiso 1 1 calc R . . . .
C59 C 0.8004(3) 0.4335(3) 0.4292(4) 0.060(2) Uani 1 1 d . U . . .
C60 C 0.8361(3) 0.4483(3) 0.4442(4) 0.061(2) Uani 1 1 d . U . . .
C61 C 0.8684(4) 0.4282(3) 0.4603(5) 0.084(3) Uani 1 1 d . U . . .
H61 H 0.868212 0.401537 0.462093 0.101 Uiso 1 1 calc R . . . .
C62 C 0.8986(4) 0.4453(4) 0.4730(6) 0.102(3) Uani 1 1 d . U . . .
C63 C 0.9012(3) 0.4838(4) 0.4765(5) 0.088(3) Uani 1 1 d . U . . .
H63 H 0.923640 0.496033 0.486355 0.105 Uiso 1 1 calc R . . . .
C64 C 0.8707(3) 0.5051(3) 0.4656(4) 0.064(2) Uani 1 1 d . U . . .
C65 C 0.8689(3) 0.5461(3) 0.4699(4) 0.064(2) Uani 1 1 d . U . . .
C66 C 0.9646(6) 0.4377(7) 0.5148(11) 0.222(10) Uani 1 1 d . U . . .
H66A H 0.977250 0.426259 0.499395 0.334 Uiso 1 1 calc GR . . . .
H66B H 0.979385 0.432747 0.556321 0.334 Uiso 1 1 calc GR . . . .
H66C H 0.962411 0.464924 0.508149 0.334 Uiso 1 1 calc GR . . . .
C67 C 0.7869(3) 0.6330(3) 0.2012(4) 0.070(3) Uani 1 1 d D U . . .
H67A H 0.771633 0.633534 0.158985 0.106 Uiso 1 1 calc GR . . . .
H67B H 0.810177 0.618634 0.216490 0.106 Uiso 1 1 calc GR . . . .
H67C H 0.793441 0.658834 0.216049 0.106 Uiso 1 1 calc GR . . . .
N1 N 0.6598(3) 0.6274(2) 0.1662(3) 0.068(2) Uani 1 1 d . U . . .
N2 N 0.7457(4) 0.6827(3) 0.4319(4) 0.108(3) Uani 1 1 d . U . . .
N3 N 0.8385(3) 0.6157(3) 0.3361(3) 0.074(2) Uani 1 1 d . U . . .
N4 N 0.6622(3) 0.4764(3) 0.2348(3) 0.097(3) Uani 1 1 d . U . . .
N5 N 0.7060(3) 0.5571(3) 0.4677(4) 0.076(2) Uani 1 1 d . U . . .
N6 N 0.8392(2) 0.4869(2) 0.4493(3) 0.0526(17) Uani 1 1 d . U . . .
Ni1 Ni 0.75285(6) 0.71323(4) 0.28341(6) 0.1054(7) Uani 1 1 d . U . . .
Ni2 Ni 0.68970(4) 0.63051(4) 0.25278(5) 0.0657(4) Uani 1 1 d . U . . .
Ni3 Ni 0.76689(5) 0.65143(4) 0.40006(6) 0.0823(5) Uani 1 1 d . U . . .
Ni4 Ni 0.78342(3) 0.60956(3) 0.30254(5) 0.0520(3) Uani 1 1 d D U . . .
Ni5 Ni 0.74241(3) 0.57432(3) 0.34693(4) 0.0454(3) Uani 1 1 d . U . . .
Ni6 Ni 0.71427(3) 0.49688(3) 0.29738(5) 0.0545(3) Uani 1 1 d . U . . .
Ni7 Ni 0.70303(4) 0.54372(4) 0.39659(5) 0.0686(4) Uani 1 1 d . U . . .
Ni8 Ni 0.79651(3) 0.51738(3) 0.43725(4) 0.0424(3) Uani 1 1 d . U . . .
Ni9 Ni 0.73300(4) 0.44253(4) 0.42735(5) 0.0623(4) Uani 1 1 d . U . . .
O1 O 0.7638(3) 0.72893(18) 0.2272(3) 0.090(2) Uani 1 1 d . U . . .
O2 O 0.7138(2) 0.67491(17) 0.2275(3) 0.0679(18) Uani 1 1 d . U . . .
O3 O 0.6487(2) 0.5896(2) 0.2323(3) 0.084(2) Uani 1 1 d . U . . .
O4 O 0.6011(2) 0.5560(3) 0.1586(4) 0.115(3) Uani 1 1 d . U . . .
O5 O 0.6008(2) 0.6175(2) -0.0084(3) 0.0747(19) Uani 1 1 d . U . . .
O6 O 0.7122(4) 0.7538(2) 0.2466(4) 0.159(4) Uani 1 1 d . U . . .
O7 O 0.7429(3) 0.7017(2) 0.3427(3) 0.119(3) Uani 1 1 d . U . . .
O8 O 0.7839(3) 0.62171(19) 0.4779(3) 0.087(2) Uani 1 1 d . U . . .
O9 O 0.7758(3) 0.6232(2) 0.5476(3) 0.104(3) Uani 1 1 d . U . . .
O10 O 0.6908(4) 0.7432(3) 0.4846(4) 0.139(4) Uani 1 1 d . U . . .
O11 O 0.7900(4) 0.7521(3) 0.3393(5) 0.136(4) Uani 1 1 d . U . . .
O12 O 0.7945(2) 0.67277(18) 0.3151(3) 0.084(2) Uani 1 1 d . U . . .
O13 O 0.80061(17) 0.55313(16) 0.3060(3) 0.0551(15) Uani 1 1 d . U . . .
O14 O 0.8507(2) 0.5173(2) 0.3347(3) 0.081(2) Uani 1 1 d . U . . .
O15 O 0.9479(3) 0.6179(4) 0.3823(4) 0.140(4) Uani 1 1 d . U . . .
O16 O 0.6888(2) 0.4284(3) 0.4297(3) 0.101(3) Uani 1 1 d . U . . .
O17 O 0.6975(2) 0.4577(2) 0.3424(3) 0.074(2) Uani 1 1 d . U . . .
O18 O 0.70500(17) 0.52064(17) 0.2233(2) 0.0550(15) Uani 1 1 d . U . . .
O19 O 0.6648(2) 0.5195(2) 0.1266(3) 0.091(2) Uani 1 1 d . U . . .
O20 O 0.5582(4) 0.4334(4) 0.1059(4) 0.188(5) Uani 1 1 d . U . . .
O21 O 0.77024(19) 0.42424(17) 0.5088(3) 0.0611(16) Uani 1 1 d . U . . .
O22 O 0.72890(17) 0.49347(18) 0.4545(2) 0.0585(16) Uani 1 1 d . U . . .
O23 O 0.6779(3) 0.5988(3) 0.3762(4) 0.107(3) Uani 1 1 d . U . . .
O24 O 0.6568(3) 0.6432(3) 0.4090(4) 0.128(3) Uani 1 1 d . U . . .
O25 O 0.7042(3) 0.5874(3) 0.6028(4) 0.123(3) Uani 1 1 d . U . . .
O26 O 0.7341(3) 0.3892(2) 0.4024(3) 0.087(3) Uani 1 1 d . U . . .
O27 O 0.77807(18) 0.45778(16) 0.4277(2) 0.0544(15) Uani 1 1 d . U . . .
O28 O 0.83801(17) 0.55929(16) 0.4604(3) 0.0559(15) Uani 1 1 d . U . . .
O29 O 0.8964(2) 0.5655(2) 0.4809(3) 0.091(2) Uani 1 1 d . U . . .
O30 O 0.9292(3) 0.4225(4) 0.4880(6) 0.153(4) Uani 1 1 d . U . . .
O31 O 0.7175(2) 0.62601(18) 0.3388(3) 0.0683(19) Uani 1 1 d . U . . .
H31 H 0.699722 0.624626 0.349833 0.082 Uiso 1 1 calc R . . . .
O32 O 0.78771(17) 0.61033(15) 0.3762(2) 0.0532(15) Uani 1 1 d . U . . .
H32 H 0.812317 0.599746 0.409660 0.064 Uiso 1 1 calc R . . . .
O33 O 0.73050(15) 0.59347(15) 0.2703(2) 0.0451(13) Uani 1 1 d . U . . .
H33 H 0.720856 0.573218 0.240573 0.054 Uiso 1 1 calc R . . . .
O34 O 0.69659(16) 0.53982(18) 0.3213(2) 0.0578(16) Uani 1 1 d . U . . .
H34 H 0.671950 0.550613 0.288282 0.069 Uiso 1 1 calc R . . . .
O35 O 0.75700(16) 0.55491(16) 0.4250(2) 0.0494(14) Uani 1 1 d . U . . .
H35 H 0.768715 0.575158 0.454995 0.059 Uiso 1 1 calc R . . . .
O36 O 0.76508(15) 0.52240(14) 0.3512(2) 0.0437(13) Uani 1 1 d . U . . .
H36A H 0.780636 0.522653 0.336099 0.052 Uiso 1 1 calc R . . . .
O37 O 0.6556(3) 0.6728(3) 0.2486(3) 0.124(4) Uani 1 1 d . U . . .
H37A H 0.651415 0.678860 0.275636 0.186 Uiso 1 1 d GR . . . .
H37B H 0.641056 0.690030 0.219437 0.186 Uiso 1 1 d GR . . . .
O38 O 0.8186(3) 0.67733(18) 0.4508(3) 0.110(3) Uani 1 1 d . U . . .
H38A H 0.828151 0.690901 0.482988 0.165 Uiso 1 1 d GR . . . .
H38B H 0.837149 0.677704 0.445845 0.165 Uiso 1 1 d GR . . . .
O39 O 0.76610(18) 0.61602(17) 0.2182(3) 0.0584(16) Uani 1 1 d D U . . .
H39A H 0.7501(17) 0.6004(17) 0.1905(13) 0.088 Uiso 1 1 d DR . . . .
O40 O 0.7386(2) 0.44974(18) 0.2893(3) 0.085(2) Uani 1 1 d . U . . .
H40A H 0.764556 0.447011 0.295274 0.127 Uiso 1 1 d GR . . . .
H40B H 0.728241 0.422059 0.278160 0.127 Uiso 1 1 d GR . . . .
O41 O 0.6502(2) 0.5220(3) 0.3585(3) 0.105(3) Uani 1 1 d . U . . .
H41A H 0.632313 0.526125 0.368276 0.158 Uiso 1 1 d GR . . . .
H41B H 0.636010 0.504561 0.325654 0.158 Uiso 1 1 d GR . . . .
O42 O 0.81897(16) 0.50983(17) 0.5227(2) 0.0547(15) Uani 1 1 d . U . . .
H42A H 0.829199 0.531103 0.542506 0.082 Uiso 1 1 d GR . . . .
H42B H 0.838684 0.494188 0.539163 0.082 Uiso 1 1 d GR . . . .
C68 C 0.6563(3) 0.7823(4) 0.1066(5) 0.099(4) Uani 1 1 d . U . . .
H68A H 0.680651 0.793831 0.120412 0.149 Uiso 1 1 calc GR . . . .
H68B H 0.660033 0.763840 0.134890 0.149 Uiso 1 1 calc GR . . . .
H68C H 0.638592 0.801798 0.101184 0.149 Uiso 1 1 calc GR . . . .
C69 C 0.6409(3) 0.7636(3) 0.0525(4) 0.063(2) Uani 1 1 d . U . . .
C70 C 0.6093(3) 0.7386(3) 0.0325(4) 0.063(2) Uani 1 1 d . U . . .
H70 H 0.603379 0.733289 0.058752 0.075 Uiso 1 1 calc R . . . .
C71 C 0.5864(3) 0.7213(3) -0.0220(4) 0.055(2) Uani 1 1 d . U . . .
C72 C 0.5543(3) 0.6975(3) -0.0342(4) 0.060(2) Uani 1 1 d . U . . .
C73 C 0.5485(4) 0.6831(4) 0.0050(5) 0.087(3) Uani 1 1 d . U . . .
H73 H 0.564294 0.690486 0.044340 0.105 Uiso 1 1 calc R . . . .
C74 C 0.5192(4) 0.6581(4) -0.0145(6) 0.107(3) Uani 1 1 d . U . . .
C75 C 0.4967(4) 0.6479(4) -0.0716(5) 0.089(3) Uani 1 1 d . U . . .
H75 H 0.476558 0.630394 -0.085521 0.107 Uiso 1 1 calc R . . . .
C76 C 0.5035(3) 0.6630(3) -0.1078(4) 0.066(2) Uani 1 1 d . U . . .
C77 C 0.4829(3) 0.6512(3) -0.1696(4) 0.065(2) Uani 1 1 d . U . . .
C78 C 0.5345(5) 0.6524(6) 0.0791(7) 0.163(6) Uani 1 1 d . U . . .
H78A H 0.528289 0.677501 0.085665 0.244 Uiso 1 1 calc GR . . . .
H78B H 0.560925 0.652070 0.092340 0.244 Uiso 1 1 calc GR . . . .
H78C H 0.530924 0.633648 0.100463 0.244 Uiso 1 1 calc GR . . . .
C79 C 0.7003(3) 0.6420(3) 0.0178(4) 0.059(2) Uani 1 1 d . U . . .
H79A H 0.722792 0.652771 0.052977 0.088 Uiso 1 1 calc GR . . . .
H79B H 0.708134 0.625172 -0.000331 0.088 Uiso 1 1 calc GR . . . .
H79C H 0.685601 0.627759 0.027670 0.088 Uiso 1 1 calc GR . . . .
C80 C 0.6761(2) 0.6733(2) -0.0234(4) 0.050(2) Uani 1 1 d . U . . .
C81 C 0.6669(2) 0.6719(2) -0.0796(4) 0.0492(19) Uani 1 1 d . U . . .
H81 H 0.678686 0.652459 -0.086543 0.059 Uiso 1 1 calc R . . . .
C82 C 0.6423(2) 0.6958(2) -0.1261(4) 0.0454(18) Uani 1 1 d . U . . .
C83 C 0.6366(3) 0.6904(3) -0.1816(4) 0.060(2) Uani 1 1 d . U . . .
C84 C 0.6544(3) 0.6630(4) -0.1928(5) 0.091(3) Uani 1 1 d . U . . .
H84 H 0.671851 0.645742 -0.163769 0.109 Uiso 1 1 calc R . . . .
C85 C 0.6456(4) 0.6616(4) -0.2482(6) 0.117(3) Uani 1 1 d . U . . .
C86 C 0.6194(4) 0.6852(4) -0.2899(5) 0.097(3) Uani 1 1 d . U . . .
H86 H 0.614326 0.685139 -0.326874 0.117 Uiso 1 1 calc R . . . .
C87 C 0.6004(3) 0.7091(3) -0.2780(4) 0.071(2) Uani 1 1 d . U . . .
C88 C 0.5687(3) 0.7358(3) -0.3220(4) 0.062(2) Uani 1 1 d . U . . .
C89 C 0.6563(6) 0.6297(6) -0.3113(8) 0.190(7) Uani 1 1 d . U . . .
H89A H 0.641033 0.607003 -0.329767 0.285 Uiso 1 1 calc GR . . . .
H89B H 0.679895 0.627782 -0.307923 0.285 Uiso 1 1 calc GR . . . .
H89C H 0.641966 0.651828 -0.334611 0.285 Uiso 1 1 calc GR . . . .
C90 C 0.7352(2) 0.8066(3) -0.0130(5) 0.075(3) Uani 1 1 d . U . . .
H90A H 0.752351 0.786932 0.013860 0.112 Uiso 1 1 calc GR . . . .
H90B H 0.743085 0.831047 0.006478 0.112 Uiso 1 1 calc GR . . . .
H90C H 0.736098 0.807219 -0.046245 0.112 Uiso 1 1 calc GR . . . .
C91 C 0.6953(2) 0.7981(3) -0.0331(4) 0.058(2) Uani 1 1 d . U . . .
C92 C 0.6694(2) 0.8280(2) -0.0513(4) 0.053(2) Uani 1 1 d . U . . .
H92 H 0.679629 0.852651 -0.044488 0.063 Uiso 1 1 calc R . . . .
C93 C 0.6311(2) 0.8257(2) -0.0777(3) 0.0406(17) Uani 1 1 d . U . . .
C94 C 0.6082(2) 0.8607(2) -0.0975(3) 0.0421(18) Uani 1 1 d . U . . .
C95 C 0.6223(2) 0.8973(2) -0.0854(3) 0.048(2) Uani 1 1 d . U . . .
H95 H 0.648943 0.901551 -0.061986 0.057 Uiso 1 1 calc R . . . .
C96 C 0.5975(2) 0.9272(2) -0.1076(4) 0.051(2) Uani 1 1 d . U . . .
C97 C 0.5578(2) 0.9207(2) -0.1428(4) 0.051(2) Uani 1 1 d . U . . .
H97 H 0.539956 0.940759 -0.158592 0.061 Uiso 1 1 calc R . . . .
C98 C 0.5467(2) 0.8837(2) -0.1526(3) 0.0422(18) Uani 1 1 d . U . . .
C99 C 0.5053(2) 0.8721(2) -0.1878(4) 0.0487(19) Uani 1 1 d . U . . .
C100 C 0.5878(3) 0.9934(3) -0.1163(5) 0.087(4) Uani 1 1 d . U . . .
H10A H 0.572374 0.992514 -0.158437 0.130 Uiso 1 1 calc GR . . . .
H10B H 0.602509 1.016838 -0.102594 0.130 Uiso 1 1 calc GR . . . .
H10C H 0.571279 0.992379 -0.103782 0.130 Uiso 1 1 calc GR . . . .
C101 C 0.3472(3) 0.7903(4) -0.3100(6) 0.098(4) Uani 1 1 d D U . . .
H10D H 0.331351 0.770523 -0.337780 0.148 Uiso 1 1 calc GR . . . .
H10E H 0.333561 0.814337 -0.323035 0.148 Uiso 1 1 calc GR . . . .
H10F H 0.353275 0.783851 -0.272247 0.148 Uiso 1 1 calc GR . . . .
C102 C 0.4287(4) 0.8332(4) -0.4766(6) 0.104(4) Uani 1 1 d D U . . .
H10G H 0.402429 0.834915 -0.489374 0.156 Uiso 1 1 calc GR . . . .
H10H H 0.429052 0.824274 -0.508618 0.156 Uiso 1 1 calc GR . . . .
H10I H 0.440693 0.858020 -0.464160 0.156 Uiso 1 1 calc GR . . . .
N7 N 0.5324(2) 0.6863(2) -0.0892(3) 0.0533(17) Uani 1 1 d . U . . .
N8 N 0.6095(2) 0.7124(2) -0.2241(3) 0.0534(17) Uani 1 1 d . U . . .
N9 N 0.57044(17) 0.85501(17) -0.1310(3) 0.0384(14) Uani 1 1 d . U . . .
Ni10 Ni 0.63860(3) 0.74596(3) -0.04831(5) 0.0444(3) Uani 1 1 d . U . . .
Ni11 Ni 0.54267(3) 0.70241(3) -0.14543(4) 0.0399(3) Uani 1 1 d . U . . .
Ni12 Ni 0.41924(3) 0.75036(3) -0.28784(4) 0.0392(3) Uani 1 1 d D U . . .
Ni13 Ni 0.45209(3) 0.80295(3) -0.35505(4) 0.0380(3) Uani 1 1 d D U . . .
Ni14 Ni 0.500000 0.75289(4) -0.250000 0.0334(3) Uani 1 2 d S TU P . .
O43 O 0.65458(17) 0.76989(17) 0.0267(3) 0.0574(16) Uani 1 1 d . U . . .
O44 O 0.59028(15) 0.72485(15) -0.0619(2) 0.0449(13) Uani 1 1 d . U . . .
O45 O 0.49369(16) 0.66693(16) -0.1974(3) 0.0546(15) Uani 1 1 d . U . . .
O46 O 0.4575(2) 0.6262(2) -0.1912(3) 0.103(3) Uani 1 1 d . U . . .
O47 O 0.5101(3) 0.6439(3) 0.0191(4) 0.136(3) Uani 1 1 d . U . . .
O48 O 0.66511(16) 0.69764(16) -0.0053(2) 0.0499(14) Uani 1 1 d . U . . .
O49 O 0.62489(14) 0.72444(14) -0.1244(2) 0.0413(12) Uani 1 1 d . U . . .
O50 O 0.55505(16) 0.75612(17) -0.3023(2) 0.0510(14) Uani 1 1 d . U . . .
O51 O 0.5588(2) 0.7355(2) -0.3712(3) 0.081(2) Uani 1 1 d . U . . .
O52 O 0.6651(3) 0.6337(3) -0.2542(5) 0.154(4) Uani 1 1 d . U . . .
O53 O 0.68788(14) 0.76375(17) -0.0317(3) 0.0569(16) Uani 1 1 d . U . . .
O54 O 0.61194(14) 0.79499(15) -0.0889(2) 0.0426(13) Uani 1 1 d . U . . .
O55 O 0.49882(14) 0.83700(14) -0.1905(2) 0.0424(13) Uani 1 1 d . U . . .
O56 O 0.47951(16) 0.89676(16) -0.2119(3) 0.0623(17) Uani 1 1 d . U . . .
O57 O 0.61300(17) 0.96219(16) -0.0931(3) 0.0708(19) Uani 1 1 d . U . . .
O58 O 0.45552(13) 0.71475(14) -0.2871(2) 0.0358(12) Uani 1 1 d . U . . .
H58A H 0.461657 0.692387 -0.261841 0.043 Uiso 1 1 calc R . . . .
O59 O 0.45417(13) 0.78868(13) -0.2855(2) 0.0350(12) Uani 1 1 d . U . . .
H59 H 0.459221 0.810673 -0.260117 0.042 Uiso 1 1 calc R . . . .
O60 O 0.51860(14) 0.75406(13) -0.1654(2) 0.0379(12) Uani 1 1 d . U . . .
H60 H 0.497302 0.755765 -0.161599 0.046 Uiso 1 1 calc R . . . .
O61 O 0.57561(17) 0.65395(15) -0.1255(3) 0.0529(15) Uani 1 1 d . U . . .
H61A H 0.561410 0.634658 -0.148221 0.079 Uiso 1 1 d GR . . . .
H61B H 0.584476 0.645628 -0.090281 0.079 Uiso 1 1 d GR . . . .
O62 O 0.38256(15) 0.79370(17) -0.3051(3) 0.0578(16) Uani 1 1 d D U . . .
H62 H 0.3901(11) 0.8173(4) -0.297(4) 0.087 Uiso 1 1 d DR . . . .
O63 O 0.44915(17) 0.80723(17) -0.4296(2) 0.0539(15) Uani 1 1 d D U . . .
H63A H 0.4649(19) 0.795(2) -0.433(2) 0.081 Uiso 1 1 d DR . . . .


_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 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.513(15) . ?
C2 C3 1.355(15) . ?
C2 O1 1.240(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(13) . ?
C4 C5 1.468(14) . ?
C4 O2 1.282(10) . ?
C5 C6 1.391(13) . ?
C5 N1 1.355(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.346(14) . ?
C7 C8 1.357(14) . ?
C7 O5 1.384(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(15) . ?
C9 C10 1.501(15) . ?
C9 N1 1.335(14) . ?
C10 O3 1.295(14) . ?
C10 O4 1.237(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 O5 1.443(13) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.51(2) . ?
C13 C14 1.43(2) . ?
C13 O6 1.20(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.346(16) . ?
C15 C16 1.491(18) . ?
C15 O7 1.280(16) . ?
C16 C17 1.424(19) . ?
C16 N2 1.381(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.328(17) . ?
C18 C19 1.358(16) . ?
C18 O10 1.409(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.410(18) . ?
C20 C21 1.521(15) . ?
C20 N2 1.300(15) . ?
C21 O8 1.241(14) . ?
C21 O9 1.252(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 O10 1.400(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.64(2) . ?
C24 C25 1.45(2) . ?
C24 O11 1.23(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(16) . ?
C26 C27 1.449(19) . ?
C26 O12 1.281(15) . ?
C27 C28 1.411(19) . ?
C27 N3 1.341(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.34(2) . ?
C29 C30 1.401(19) . ?
C29 O15 1.456(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(15) . ?
C31 C32 1.472(15) . ?
C31 N3 1.344(14) . ?
C32 O13 1.265(11) . ?
C32 O14 1.258(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 O15 1.362(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.54(2) . ?
C35 C36 1.542(18) . ?
C35 O16 1.251(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.362(15) . ?
C37 C38 1.496(15) . ?
C37 O17 1.267(12) . ?
C38 C39 1.365(16) . ?
C38 N4 1.324(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.356(18) . ?
C40 C41 1.456(19) . ?
C40 O20 1.354(16) . ?
C41 H41 0.9500 . ?
C41 C42 1.436(16) . ?
C42 C43 1.463(14) . ?
C42 N4 1.313(12) . ?
C43 O18 1.244(11) . ?
C43 O19 1.307(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 O20 1.433(18) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.509(14) . ?
C46 C47 1.403(15) . ?
C46 O21 1.248(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(13) . ?
C48 C49 1.511(14) . ?
C48 O22 1.271(10) . ?
C49 C50 1.357(14) . ?
C49 N5 1.326(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.360(16) . ?
C51 C52 1.401(16) . ?
C51 O25 1.378(14) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(16) . ?
C53 C54 1.517(15) . ?
C53 N5 1.302(14) . ?
C54 O23 1.274(15) . ?
C54 O24 1.282(15) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 O25 1.458(15) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C57 1.549(16) . ?
C57 C58 1.396(18) . ?
C57 O26 1.215(15) . ?
C58 H58 0.9500 . ?
C58 C59 1.404(14) . ?
C59 C60 1.452(14) . ?
C59 O27 1.281(11) . ?
C60 C61 1.389(14) . ?
C60 N6 1.377(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.296(17) . ?
C62 C63 1.370(18) . ?
C62 O30 1.397(15) . ?
C63 H63 0.9500 . ?
C63 C64 1.396(14) . ?
C64 C65 1.469(14) . ?
C64 N6 1.328(12) . ?
C65 O28 1.294(12) . ?
C65 O29 1.252(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 O30 1.36(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 O39 1.397(11) . ?
N1 Ni2 2.019(8) . ?
N2 Ni3 1.982(10) . ?
N3 Ni4 2.008(9) . ?
N4 Ni6 2.026(8) . ?
N5 Ni7 2.027(8) . ?
N6 Ni8 2.002(7) . ?
Ni1 O1 2.018(8) . ?
Ni1 O2 2.027(7) . ?
Ni1 O6 2.033(10) . ?
Ni1 O7 2.032(9) . ?
Ni1 O11 2.011(11) . ?
Ni1 O12 2.060(9) . ?
Ni2 O2 2.240(7) . ?
Ni2 O3 2.102(8) . ?
Ni2 O31 2.017(6) . ?
Ni2 O33 2.024(5) . ?
Ni2 O37 2.067(7) . ?
Ni3 O7 2.228(7) . ?
Ni3 O8 2.170(6) . ?
Ni3 O31 2.020(8) . ?
Ni3 O32 2.040(6) . ?
Ni3 O38 2.047(9) . ?
Ni4 O12 2.279(6) . ?
Ni4 O13 2.122(6) . ?
Ni4 O32 2.015(6) . ?
Ni4 O33 1.999(6) . ?
Ni4 O39 2.084(6) . ?
Ni5 O31 2.075(6) . ?
Ni5 O32 2.071(6) . ?
Ni5 O33 2.058(5) . ?
Ni5 O34 2.075(6) . ?
Ni5 O35 2.058(5) . ?
Ni5 O36 2.062(5) . ?
Ni6 O17 2.294(6) . ?
Ni6 O18 2.098(5) . ?
Ni6 O34 2.005(7) . ?
Ni6 O36 2.021(5) . ?
Ni6 O40 2.067(7) . ?
Ni7 O22 2.239(6) . ?
Ni7 O23 2.146(8) . ?
Ni7 O34 2.017(5) . ?
Ni7 O35 2.026(6) . ?
Ni7 O41 2.035(8) . ?
Ni8 O27 2.223(6) . ?
Ni8 O28 2.126(6) . ?
Ni8 O35 2.040(6) . ?
Ni8 O36 2.006(5) . ?
Ni8 O42 2.057(5) . ?
Ni9 O16 2.033(7) . ?
Ni9 O17 2.047(6) . ?
Ni9 O21 2.014(6) . ?
Ni9 O22 2.020(7) . ?
Ni9 O26 2.036(9) . ?
Ni9 O27 2.036(6) . ?
O31 H31 1.0000 . ?
O32 H32 1.0000 . ?
O33 H33 1.0000 . ?
O34 H34 1.0000 . ?
O35 H35 1.0000 . ?
O36 H36A 1.0000 . ?
O37 H37A 0.9230 . ?
O37 H37B 0.9236 . ?
O38 H38A 0.8995 . ?
O38 H38B 0.8992 . ?
O39 H39A 0.878(10) . ?
O40 H40A 1.0478 . ?
O40 H40B 1.0496 . ?
O41 H41A 0.9837 . ?
O41 H41B 0.9831 . ?
O42 H42A 0.8906 . ?
O42 H42B 0.8904 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C69 1.439(14) . ?
C69 C70 1.446(15) . ?
C69 O43 1.216(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.408(13) . ?
C71 C72 1.489(13) . ?
C71 O44 1.263(10) . ?
C72 C73 1.393(14) . ?
C72 N7 1.336(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.376(17) . ?
C74 C75 1.376(17) . ?
C74 O47 1.338(14) . ?
C75 H75 0.9500 . ?
C75 C76 1.351(14) . ?
C76 C77 1.500(14) . ?
C76 N7 1.331(11) . ?
C77 O45 1.272(11) . ?
C77 O46 1.262(11) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 O47 1.426(17) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C80 1.509(11) . ?
C80 C81 1.417(12) . ?
C80 O48 1.242(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.402(11) . ?
C82 C83 1.476(12) . ?
C82 O49 1.288(9) . ?
C83 C84 1.397(13) . ?
C83 N8 1.338(11) . ?
C84 H84 0.9500 . ?
C84 C85 1.403(16) . ?
C85 C86 1.353(15) . ?
C85 O52 1.382(14) . ?
C86 H86 0.9500 . ?
C86 C87 1.364(14) . ?
C87 C88 1.533(13) . ?
C87 N8 1.359(12) . ?
C88 O50 1.263(11) . ?
C88 O51 1.211(11) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 O52 1.454(17) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90 C91 1.507(12) . ?
C91 C92 1.408(12) . ?
C91 O53 1.269(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.372(11) . ?
C93 C94 1.482(11) . ?
C93 O54 1.294(9) . ?
C94 C95 1.392(11) . ?
C94 N9 1.345(10) . ?
C95 H95 0.9500 . ?
C95 C96 1.377(11) . ?
C96 C97 1.420(12) . ?
C96 O57 1.356(10) . ?
C97 H97 0.9500 . ?
C97 C98 1.370(11) . ?
C98 C99 1.517(11) . ?
C98 N9 1.319(10) . ?
C99 O55 1.271(10) . ?
C99 O56 1.263(10) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 O57 1.419(11) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C101 O62 1.470(11) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C102 O63 1.431(12) . ?
N7 Ni11 1.999(7) . ?
N8 Ni12 2.007(6) 2_654 ?
N9 Ni13 2.020(6) 2_654 ?
Ni10 O43 2.021(6) . ?
Ni10 O44 2.047(5) . ?
Ni10 O48 2.031(6) . ?
Ni10 O49 2.046(5) . ?
Ni10 O53 2.011(6) . ?
Ni10 O54 2.036(5) . ?
Ni11 O44 2.197(5) . ?
Ni11 O45 2.150(6) . ?
Ni11 O58 2.035(5) 2_654 ?
Ni11 O60 2.021(5) . ?
Ni11 O61 2.094(5) . ?
Ni12 O49 2.277(5) 2_654 ?
Ni12 O50 2.140(6) 2_654 ?
Ni12 O58 2.018(5) . ?
Ni12 O59 2.015(5) . ?
Ni12 O62 2.059(6) . ?
Ni13 O54 2.275(5) 2_654 ?
Ni13 O55 2.112(5) 2_654 ?
Ni13 O59 2.013(5) . ?
Ni13 O60 2.027(5) 2_654 ?
Ni13 O63 2.077(6) . ?
Ni14 O58 2.073(5) 2_654 ?
Ni14 O58 2.073(5) . ?
Ni14 O59 2.062(5) . ?
Ni14 O59 2.062(5) 2_654 ?
Ni14 O60 2.062(5) . ?
Ni14 O60 2.062(5) 2_654 ?
O58 H58A 1.0000 . ?
O59 H59 1.0000 . ?
O60 H60 1.0000 . ?
O61 H61A 0.8956 . ?
O61 H61B 0.8945 . ?
O62 H62 0.879(10) . ?
O63 H63A 0.873(10) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 117.9(10) . . ?
O1 C2 C1 116.4(11) . . ?
O1 C2 C3 125.6(11) . . ?
C2 C3 H3 115.6 . . ?
C2 C3 C4 128.7(10) . . ?
C4 C3 H3 115.6 . . ?
C3 C4 C5 118.7(9) . . ?
O2 C4 C3 125.7(10) . . ?
O2 C4 C5 115.6(8) . . ?
C6 C5 C4 128.4(9) . . ?
N1 C5 C4 113.8(8) . . ?
N1 C5 C6 117.8(10) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(9) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 121.3(10) . . ?
C6 C7 O5 114.3(9) . . ?
C8 C7 O5 124.4(11) . . ?
C7 C8 H8 121.1 . . ?
C7 C8 C9 117.9(11) . . ?
C9 C8 H8 121.1 . . ?
C8 C9 C10 124.9(12) . . ?
N1 C9 C8 120.6(10) . . ?
N1 C9 C10 114.3(10) . . ?
O3 C10 C9 114.7(12) . . ?
O4 C10 C9 120.3(11) . . ?
O4 C10 O3 124.8(10) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C11 H11A 109.5 . . ?
O5 C11 H11B 109.5 . . ?
O5 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C14 C13 C12 118.3(18) . . ?
O6 C13 C12 116.2(14) . . ?
O6 C13 C14 124.7(13) . . ?
C13 C14 H14 116.3 . . ?
C15 C14 C13 127.4(15) . . ?
C15 C14 H14 116.3 . . ?
C14 C15 C16 118.5(13) . . ?
O7 C15 C14 127.2(13) . . ?
O7 C15 C16 114.2(10) . . ?
C17 C16 C15 126.1(11) . . ?
N2 C16 C15 114.3(11) . . ?
N2 C16 C17 119.5(11) . . ?
C16 C17 H17 121.4 . . ?
C18 C17 C16 117.1(11) . . ?
C18 C17 H17 121.4 . . ?
C17 C18 C19 124.7(13) . . ?
C17 C18 O10 112.5(11) . . ?
C19 C18 O10 122.7(12) . . ?
C18 C19 H19 122.2 . . ?
C18 C19 C20 115.6(12) . . ?
C20 C19 H19 122.2 . . ?
C19 C20 C21 123.9(11) . . ?
N2 C20 C19 123.2(10) . . ?
N2 C20 C21 112.9(11) . . ?
O8 C21 C20 115.9(10) . . ?
O8 C21 O9 127.1(10) . . ?
O9 C21 C20 117.0(11) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O10 C22 H22A 109.5 . . ?
O10 C22 H22B 109.5 . . ?
O10 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C25 C24 C23 106.5(17) . . ?
O11 C24 C23 121.2(18) . . ?
O11 C24 C25 131.9(14) . . ?
C24 C25 H25 118.0 . . ?
C26 C25 C24 124.1(16) . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C27 119.6(15) . . ?
O12 C26 C25 124.6(16) . . ?
O12 C26 C27 115.8(10) . . ?
C28 C27 C26 127.1(13) . . ?
N3 C27 C26 115.8(12) . . ?
N3 C27 C28 117.1(14) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(13) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 121.9(14) . . ?
C28 C29 O15 129.6(14) . . ?
C30 C29 O15 108.5(15) . . ?
C29 C30 H30 121.5 . . ?
C31 C30 C29 116.9(14) . . ?
C31 C30 H30 121.5 . . ?
C30 C31 C32 124.3(12) . . ?
N3 C31 C30 119.9(11) . . ?
N3 C31 C32 115.8(9) . . ?
O13 C32 C31 115.2(9) . . ?
O14 C32 C31 121.1(10) . . ?
O14 C32 O13 123.7(10) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O15 C33 H33A 109.5 . . ?
O15 C33 H33B 109.5 . . ?
O15 C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C34 C35 C36 120.3(13) . . ?
O16 C35 C34 116.8(12) . . ?
O16 C35 C36 121.7(14) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.9(11) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 C38 116.6(10) . . ?
O17 C37 C36 125.9(10) . . ?
O17 C37 C38 117.5(9) . . ?
C39 C38 C37 126.6(10) . . ?
N4 C38 C37 112.3(9) . . ?
N4 C38 C39 121.1(10) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(13) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C41 118.3(13) . . ?
O20 C40 C39 117.4(13) . . ?
O20 C40 C41 124.2(12) . . ?
C40 C41 H41 122.2 . . ?
C42 C41 C40 115.6(11) . . ?
C42 C41 H41 122.2 . . ?
C41 C42 C43 123.9(9) . . ?
N4 C42 C41 120.9(10) . . ?
N4 C42 C43 115.1(9) . . ?
O18 C43 C42 118.2(8) . . ?
O18 C43 O19 123.3(8) . . ?
O19 C43 C42 118.4(9) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O20 C44 H44A 109.5 . . ?
O20 C44 H44B 109.5 . . ?
O20 C44 H44C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
C47 C46 C45 115.4(10) . . ?
O21 C46 C45 119.1(11) . . ?
O21 C46 C47 125.5(9) . . ?
C46 C47 H47 116.3 . . ?
C48 C47 C46 127.5(9) . . ?
C48 C47 H47 116.3 . . ?
C47 C48 C49 119.2(8) . . ?
O22 C48 C47 124.8(10) . . ?
O22 C48 C49 116.0(8) . . ?
C50 C49 C48 125.8(9) . . ?
N5 C49 C48 112.6(8) . . ?
N5 C49 C50 121.6(10) . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.7(10) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 C52 119.8(11) . . ?
C50 C51 O25 126.1(10) . . ?
O25 C51 C52 114.0(11) . . ?
C51 C52 H52 121.4 . . ?
C53 C52 C51 117.3(12) . . ?
C53 C52 H52 121.4 . . ?
C52 C53 C54 122.8(12) . . ?
N5 C53 C52 121.3(10) . . ?
N5 C53 C54 115.7(10) . . ?
O23 C54 C53 114.4(11) . . ?
O23 C54 O24 127.5(11) . . ?
O24 C54 C53 118.2(12) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O25 C55 H55A 109.5 . . ?
O25 C55 H55B 109.5 . . ?
O25 C55 H55C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
C58 C57 C56 113.3(14) . . ?
O26 C57 C56 120.7(13) . . ?
O26 C57 C58 126.0(11) . . ?
C57 C58 H58 116.3 . . ?
C57 C58 C59 127.4(12) . . ?
C59 C58 H58 116.3 . . ?
C58 C59 C60 119.5(10) . . ?
O27 C59 C58 125.0(10) . . ?
O27 C59 C60 115.5(8) . . ?
C61 C60 C59 128.0(9) . . ?
N6 C60 C59 114.2(8) . . ?
N6 C60 C61 117.3(10) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.2(11) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 C63 120.9(11) . . ?
C61 C62 O30 116.5(13) . . ?
C63 C62 O30 122.3(13) . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.8(11) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 C65 127.5(10) . . ?
N6 C64 C63 117.9(10) . . ?
N6 C64 C65 114.6(9) . . ?
O28 C65 C64 116.2(9) . . ?
O29 C65 C64 118.3(10) . . ?
O29 C65 O28 125.5(10) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O30 C66 H66A 109.5 . . ?
O30 C66 H66B 109.5 . . ?
O30 C66 H66C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O39 C67 H67A 109.5 . . ?
O39 C67 H67B 109.5 . . ?
O39 C67 H67C 109.5 . . ?
C5 N1 Ni2 121.1(8) . . ?
C9 N1 C5 121.7(9) . . ?
C9 N1 Ni2 117.1(7) . . ?
C16 N2 Ni3 119.7(8) . . ?
C20 N2 C16 119.7(11) . . ?
C20 N2 Ni3 120.2(8) . . ?
C27 N3 C31 124.0(11) . . ?
C27 N3 Ni4 119.8(9) . . ?
C31 N3 Ni4 115.7(7) . . ?
C38 N4 Ni6 122.9(7) . . ?
C42 N4 C38 122.2(9) . . ?
C42 N4 Ni6 114.7(7) . . ?
C49 N5 Ni7 121.6(7) . . ?
C53 N5 C49 121.2(9) . . ?
C53 N5 Ni7 117.1(7) . . ?
C60 N6 Ni8 119.9(6) . . ?
C64 N6 C60 122.5(8) . . ?
C64 N6 Ni8 117.5(6) . . ?
O1 Ni1 O2 92.2(3) . . ?
O1 Ni1 O6 86.3(4) . . ?
O1 Ni1 O7 175.4(3) . . ?
O1 Ni1 O12 88.9(3) . . ?
O2 Ni1 O6 89.8(4) . . ?
O2 Ni1 O7 91.9(3) . . ?
O2 Ni1 O12 89.6(3) . . ?
O6 Ni1 O12 175.1(4) . . ?
O7 Ni1 O6 91.5(4) . . ?
O7 Ni1 O12 93.3(3) . . ?
O11 Ni1 O1 89.3(4) . . ?
O11 Ni1 O2 177.7(5) . . ?
O11 Ni1 O6 88.5(5) . . ?
O11 Ni1 O7 86.6(5) . . ?
O11 Ni1 O12 92.3(4) . . ?
N1 Ni2 O2 74.1(3) . . ?
N1 Ni2 O3 78.0(3) . . ?
N1 Ni2 O33 96.0(3) . . ?
N1 Ni2 O37 92.8(3) . . ?
O3 Ni2 O2 151.7(3) . . ?
O31 Ni2 N1 171.9(3) . . ?
O31 Ni2 O2 113.3(3) . . ?
O31 Ni2 O3 94.9(3) . . ?
O31 Ni2 O33 80.7(2) . . ?
O31 Ni2 O37 91.2(3) . . ?
O33 Ni2 O2 91.4(2) . . ?
O33 Ni2 O3 95.7(3) . . ?
O33 Ni2 O37 169.8(3) . . ?
O37 Ni2 O2 86.0(3) . . ?
O37 Ni2 O3 91.2(4) . . ?
N2 Ni3 O7 75.6(3) . . ?
N2 Ni3 O8 76.4(3) . . ?
N2 Ni3 O31 95.9(4) . . ?
N2 Ni3 O32 168.0(3) . . ?
N2 Ni3 O38 92.3(5) . . ?
O8 Ni3 O7 151.5(3) . . ?
O31 Ni3 O7 85.4(3) . . ?
O31 Ni3 O8 102.8(3) . . ?
O31 Ni3 O32 81.1(2) . . ?
O31 Ni3 O38 169.4(3) . . ?
O32 Ni3 O7 115.6(3) . . ?
O32 Ni3 O8 92.8(2) . . ?
O32 Ni3 O38 92.1(3) . . ?
O38 Ni3 O7 90.3(4) . . ?
O38 Ni3 O8 85.6(3) . . ?
N3 Ni4 O12 74.6(4) . . ?
N3 Ni4 O13 77.9(3) . . ?
N3 Ni4 O32 98.7(3) . . ?
N3 Ni4 O39 93.2(3) . . ?
O13 Ni4 O12 152.4(3) . . ?
O32 Ni4 O12 86.6(2) . . ?
O32 Ni4 O13 98.8(2) . . ?
O32 Ni4 O39 165.4(3) . . ?
O33 Ni4 N3 169.7(3) . . ?
O33 Ni4 O12 115.7(3) . . ?
O33 Ni4 O13 91.8(2) . . ?
O33 Ni4 O32 81.7(2) . . ?
O33 Ni4 O39 88.1(2) . . ?
O39 Ni4 O12 88.5(2) . . ?
O39 Ni4 O13 92.0(2) . . ?
O31 Ni5 O34 98.7(3) . . ?
O32 Ni5 O31 79.1(3) . . ?
O32 Ni5 O34 176.4(2) . . ?
O33 Ni5 O31 78.6(2) . . ?
O33 Ni5 O32 79.0(2) . . ?
O33 Ni5 O34 103.5(2) . . ?
O33 Ni5 O35 177.3(2) . . ?
O33 Ni5 O36 99.7(2) . . ?
O35 Ni5 O31 102.9(2) . . ?
O35 Ni5 O32 99.0(2) . . ?
O35 Ni5 O34 78.6(2) . . ?
O35 Ni5 O36 78.9(2) . . ?
O36 Ni5 O31 177.4(3) . . ?
O36 Ni5 O32 102.6(2) . . ?
O36 Ni5 O34 79.7(2) . . ?
N4 Ni6 O17 73.6(3) . . ?
N4 Ni6 O18 78.5(3) . . ?
N4 Ni6 O40 89.5(4) . . ?
O18 Ni6 O17 152.0(2) . . ?
O34 Ni6 N4 96.9(4) . . ?
O34 Ni6 O17 87.3(3) . . ?
O34 Ni6 O18 99.2(2) . . ?
O34 Ni6 O36 82.4(2) . . ?
O34 Ni6 O40 168.9(2) . . ?
O36 Ni6 N4 171.9(3) . . ?
O36 Ni6 O17 114.3(2) . . ?
O36 Ni6 O18 93.7(2) . . ?
O36 Ni6 O40 92.6(3) . . ?
O40 Ni6 O17 85.8(3) . . ?
O40 Ni6 O18 90.9(3) . . ?
N5 Ni7 O22 74.5(3) . . ?
N5 Ni7 O23 77.3(3) . . ?
N5 Ni7 O41 90.5(4) . . ?
O23 Ni7 O22 151.8(3) . . ?
O34 Ni7 N5 169.8(3) . . ?
O34 Ni7 O22 115.7(2) . . ?
O34 Ni7 O23 92.6(3) . . ?
O34 Ni7 O35 80.7(2) . . ?
O34 Ni7 O41 90.1(3) . . ?
O35 Ni7 N5 100.4(3) . . ?
O35 Ni7 O22 84.3(2) . . ?
O35 Ni7 O23 102.5(3) . . ?
O35 Ni7 O41 166.3(3) . . ?
O41 Ni7 O22 90.7(3) . . ?
O41 Ni7 O23 88.0(4) . . ?
N6 Ni8 O27 74.8(3) . . ?
N6 Ni8 O28 77.9(3) . . ?
N6 Ni8 O35 171.9(3) . . ?
N6 Ni8 O36 98.7(3) . . ?
N6 Ni8 O42 89.1(3) . . ?
O28 Ni8 O27 152.2(2) . . ?
O35 Ni8 O27 113.1(2) . . ?
O35 Ni8 O28 94.3(2) . . ?
O35 Ni8 O42 92.8(2) . . ?
O36 Ni8 O27 89.9(2) . . ?
O36 Ni8 O28 99.2(2) . . ?
O36 Ni8 O35 80.6(2) . . ?
O36 Ni8 O42 169.0(2) . . ?
O42 Ni8 O27 84.6(2) . . ?
O42 Ni8 O28 90.0(2) . . ?
O16 Ni9 O17 92.3(3) . . ?
O16 Ni9 O26 90.2(4) . . ?
O16 Ni9 O27 177.9(3) . . ?
O21 Ni9 O16 90.7(3) . . ?
O21 Ni9 O17 174.6(3) . . ?
O21 Ni9 O22 92.0(2) . . ?
O21 Ni9 O26 86.5(3) . . ?
O21 Ni9 O27 88.1(2) . . ?
O22 Ni9 O16 84.6(3) . . ?
O22 Ni9 O17 92.8(3) . . ?
O22 Ni9 O26 174.5(3) . . ?
O22 Ni9 O27 93.8(2) . . ?
O26 Ni9 O17 89.0(3) . . ?
O26 Ni9 O27 91.4(3) . . ?
O27 Ni9 O17 89.1(2) . . ?
C2 O1 Ni1 123.7(8) . . ?
C4 O2 Ni1 121.5(6) . . ?
C4 O2 Ni2 115.0(6) . . ?
Ni1 O2 Ni2 123.5(3) . . ?
C10 O3 Ni2 115.6(7) . . ?
C7 O5 C11 117.3(8) . . ?
C13 O6 Ni1 124.8(9) . . ?
C15 O7 Ni1 121.9(7) . . ?
C15 O7 Ni3 115.1(7) . . ?
Ni1 O7 Ni3 122.9(4) . . ?
C21 O8 Ni3 114.3(7) . . ?
C22 O10 C18 116.7(10) . . ?
C24 O11 Ni1 118.6(12) . . ?
C26 O12 Ni1 122.6(7) . . ?
C26 O12 Ni4 112.6(8) . . ?
Ni1 O12 Ni4 124.6(4) . . ?
C32 O13 Ni4 115.3(6) . . ?
C33 O15 C29 111.6(16) . . ?
C35 O16 Ni9 123.5(8) . . ?
C37 O17 Ni6 112.2(6) . . ?
C37 O17 Ni9 123.5(6) . . ?
Ni9 O17 Ni6 124.4(3) . . ?
C43 O18 Ni6 113.2(5) . . ?
C40 O20 C44 117.0(12) . . ?
C46 O21 Ni9 124.1(7) . . ?
C48 O22 Ni7 113.7(6) . . ?
C48 O22 Ni9 122.9(6) . . ?
Ni9 O22 Ni7 123.2(3) . . ?
C54 O23 Ni7 115.0(7) . . ?
C51 O25 C55 117.1(10) . . ?
C57 O26 Ni9 125.0(8) . . ?
C59 O27 Ni8 115.1(6) . . ?
C59 O27 Ni9 122.3(6) . . ?
Ni9 O27 Ni8 122.2(3) . . ?
C65 O28 Ni8 113.7(6) . . ?
C66 O30 C62 120.2(16) . . ?
Ni2 O31 Ni3 126.4(3) . . ?
Ni2 O31 Ni5 96.0(2) . . ?
Ni2 O31 H31 112.0 . . ?
Ni3 O31 Ni5 94.5(3) . . ?
Ni3 O31 H31 112.0 . . ?
Ni5 O31 H31 112.0 . . ?
Ni3 O32 Ni5 94.0(3) . . ?
Ni3 O32 H32 112.7 . . ?
Ni4 O32 Ni3 125.4(3) . . ?
Ni4 O32 Ni5 95.2(2) . . ?
Ni4 O32 H32 112.7 . . ?
Ni5 O32 H32 112.7 . . ?
Ni2 O33 Ni5 96.3(2) . . ?
Ni2 O33 H33 113.0 . . ?
Ni4 O33 Ni2 122.4(3) . . ?
Ni4 O33 Ni5 96.1(2) . . ?
Ni4 O33 H33 113.0 . . ?
Ni5 O33 H33 113.0 . . ?
Ni5 O34 H34 112.5 . . ?
Ni6 O34 Ni5 94.9(2) . . ?
Ni6 O34 Ni7 125.6(3) . . ?
Ni6 O34 H34 112.5 . . ?
Ni7 O34 Ni5 94.8(3) . . ?
Ni7 O34 H34 112.5 . . ?
Ni5 O35 H35 111.7 . . ?
Ni7 O35 Ni5 95.1(2) . . ?
Ni7 O35 Ni8 127.3(3) . . ?
Ni7 O35 H35 111.7 . . ?
Ni8 O35 Ni5 95.3(2) . . ?
Ni8 O35 H35 111.7 . . ?
Ni5 O36 H36A 113.0 . . ?
Ni6 O36 Ni5 94.8(2) . . ?
Ni6 O36 H36A 113.0 . . ?
Ni8 O36 Ni5 96.2(2) . . ?
Ni8 O36 Ni6 123.2(3) . . ?
Ni8 O36 H36A 113.0 . . ?
Ni2 O37 H37A 128.0 . . ?
Ni2 O37 H37B 128.3 . . ?
H37A O37 H37B 103.7 . . ?
Ni3 O38 H38A 128.2 . . ?
Ni3 O38 H38B 127.7 . . ?
H38A O38 H38B 104.1 . . ?
C67 O39 Ni4 126.2(6) . . ?
C67 O39 H39A 106.7(19) . . ?
Ni4 O39 H39A 122.3(19) . . ?
Ni6 O40 H40A 129.4 . . ?
Ni6 O40 H40B 129.5 . . ?
H40A O40 H40B 101.1 . . ?
Ni7 O41 H41A 128.9 . . ?
Ni7 O41 H41B 128.7 . . ?
H41A O41 H41B 102.4 . . ?
Ni8 O42 H42A 110.9 . . ?
Ni8 O42 H42B 110.1 . . ?
H42A O42 H42B 103.1 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
C68 C69 C70 116.1(11) . . ?
O43 C69 C68 119.4(11) . . ?
O43 C69 C70 124.5(9) . . ?
C69 C70 H70 116.7 . . ?
C71 C70 C69 126.6(9) . . ?
C71 C70 H70 116.7 . . ?
C70 C71 C72 117.5(8) . . ?
O44 C71 C70 125.4(9) . . ?
O44 C71 C72 117.0(8) . . ?
C73 C72 C71 127.8(10) . . ?
N7 C72 C71 111.4(7) . . ?
N7 C72 C73 120.3(10) . . ?
C72 C73 H73 120.7 . . ?
C74 C73 C72 118.6(11) . . ?
C74 C73 H73 120.7 . . ?
C75 C74 C73 119.5(11) . . ?
O47 C74 C73 123.3(12) . . ?
O47 C74 C75 117.1(12) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 C74 119.3(11) . . ?
C76 C75 H75 120.4 . . ?
C75 C76 C77 123.4(9) . . ?
N7 C76 C75 121.7(10) . . ?
N7 C76 C77 114.3(8) . . ?
O45 C77 C76 115.9(8) . . ?
O46 C77 C76 121.1(9) . . ?
O46 C77 O45 122.9(9) . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O47 C78 H78A 109.5 . . ?
O47 C78 H78B 109.5 . . ?
O47 C78 H78C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
C81 C80 C79 117.7(8) . . ?
O48 C80 C79 116.6(8) . . ?
O48 C80 C81 125.7(8) . . ?
C80 C81 H81 116.3 . . ?
C82 C81 C80 127.4(8) . . ?
C82 C81 H81 116.3 . . ?
C81 C82 C83 120.0(7) . . ?
O49 C82 C81 125.5(8) . . ?
O49 C82 C83 114.5(7) . . ?
C84 C83 C82 125.3(8) . . ?
N8 C83 C82 114.0(7) . . ?
N8 C83 C84 120.5(9) . . ?
C83 C84 H84 120.9 . . ?
C83 C84 C85 118.1(9) . . ?
C85 C84 H84 120.9 . . ?
C86 C85 C84 120.2(10) . . ?
C86 C85 O52 126.6(11) . . ?
O52 C85 C84 113.1(10) . . ?
C85 C86 H86 120.4 . . ?
C85 C86 C87 119.1(10) . . ?
C87 C86 H86 120.4 . . ?
C86 C87 C88 124.5(9) . . ?
N8 C87 C86 121.8(9) . . ?
N8 C87 C88 113.7(8) . . ?
O50 C88 C87 114.7(8) . . ?
O51 C88 C87 118.9(9) . . ?
O51 C88 O50 126.4(9) . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O52 C89 H89A 109.5 . . ?
O52 C89 H89B 109.5 . . ?
O52 C89 H89C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
C92 C91 C90 119.1(8) . . ?
O53 C91 C90 116.1(8) . . ?
O53 C91 C92 124.8(8) . . ?
C91 C92 H92 116.1 . . ?
C93 C92 C91 127.7(8) . . ?
C93 C92 H92 116.1 . . ?
C92 C93 C94 119.3(7) . . ?
O54 C93 C92 125.8(7) . . ?
O54 C93 C94 114.9(7) . . ?
C95 C94 C93 125.9(7) . . ?
N9 C94 C93 114.4(7) . . ?
N9 C94 C95 119.7(7) . . ?
C94 C95 H95 120.2 . . ?
C96 C95 C94 119.5(8) . . ?
C96 C95 H95 120.2 . . ?
C95 C96 C97 120.0(8) . . ?
O57 C96 C95 116.8(7) . . ?
O57 C96 C97 123.1(8) . . ?
C96 C97 H97 122.0 . . ?
C98 C97 C96 116.0(8) . . ?
C98 C97 H97 122.0 . . ?
C97 C98 C99 122.3(7) . . ?
N9 C98 C97 124.1(7) . . ?
N9 C98 C99 113.5(7) . . ?
O55 C99 C98 116.3(7) . . ?
O56 C99 C98 120.3(7) . . ?
O56 C99 O55 123.5(8) . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O57 C100 H10A 109.5 . . ?
O57 C100 H10B 109.5 . . ?
O57 C100 H10C 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
O62 C101 H10D 109.5 . . ?
O62 C101 H10E 109.5 . . ?
O62 C101 H10F 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
O63 C102 H10G 109.5 . . ?
O63 C102 H10H 109.5 . . ?
O63 C102 H10I 109.5 . . ?
C72 N7 Ni11 121.7(6) . . ?
C76 N7 C72 120.5(8) . . ?
C76 N7 Ni11 117.8(6) . . ?
C83 N8 C87 119.8(7) . . ?
C83 N8 Ni12 122.7(6) . 2_654 ?
C87 N8 Ni12 117.5(6) . 2_654 ?
C94 N9 Ni13 121.8(5) . 2_654 ?
C98 N9 C94 120.7(7) . . ?
C98 N9 Ni13 117.3(5) . 2_654 ?
O43 Ni10 O44 91.5(2) . . ?
O43 Ni10 O48 89.5(2) . . ?
O43 Ni10 O49 175.9(3) . . ?
O43 Ni10 O54 88.4(2) . . ?
O48 Ni10 O44 87.7(2) . . ?
O48 Ni10 O49 92.2(2) . . ?
O48 Ni10 O54 177.8(2) . . ?
O49 Ni10 O44 92.4(2) . . ?
O53 Ni10 O43 88.1(3) . . ?
O53 Ni10 O44 176.3(2) . . ?
O53 Ni10 O48 88.6(2) . . ?
O53 Ni10 O49 88.2(2) . . ?
O53 Ni10 O54 92.1(2) . . ?
O54 Ni10 O44 91.6(2) . . ?
O54 Ni10 O49 90.0(2) . . ?
N7 Ni11 O44 74.9(3) . . ?
N7 Ni11 O45 77.8(3) . . ?
N7 Ni11 O58 170.3(3) . 2_654 ?
N7 Ni11 O60 99.3(3) . . ?
N7 Ni11 O61 89.4(3) . . ?
O45 Ni11 O44 152.1(2) . . ?
O58 Ni11 O44 114.8(2) 2_654 . ?
O58 Ni11 O45 92.6(2) 2_654 . ?
O58 Ni11 O61 91.7(2) 2_654 . ?
O60 Ni11 O44 88.8(2) . . ?
O60 Ni11 O45 101.4(2) . . ?
O60 Ni11 O58 80.8(2) . 2_654 ?
O60 Ni11 O61 168.9(2) . . ?
O61 Ni11 O44 86.8(2) . . ?
O61 Ni11 O45 87.1(2) . . ?
N8 Ni12 O49 73.2(2) 2_654 2_654 ?
N8 Ni12 O50 78.0(3) 2_654 2_654 ?
N8 Ni12 O58 98.3(3) 2_654 . ?
N8 Ni12 O59 170.5(3) 2_654 . ?
N8 Ni12 O62 93.8(3) 2_654 . ?
O50 Ni12 O49 151.1(2) 2_654 2_654 ?
O58 Ni12 O49 84.51(19) . 2_654 ?
O58 Ni12 O50 101.5(2) . 2_654 ?
O58 Ni12 O62 164.8(2) . . ?
O59 Ni12 O49 116.1(2) . 2_654 ?
O59 Ni12 O50 92.8(2) . 2_654 ?
O59 Ni12 O58 81.3(2) . . ?
O59 Ni12 O62 88.2(2) . . ?
O62 Ni12 O49 90.3(2) . 2_654 ?
O62 Ni12 O50 89.9(2) . 2_654 ?
N9 Ni13 O54 73.9(2) 2_654 2_654 ?
N9 Ni13 O55 78.3(2) 2_654 2_654 ?
N9 Ni13 O60 172.5(2) 2_654 2_654 ?
N9 Ni13 O63 90.1(2) 2_654 . ?
O55 Ni13 O54 152.12(19) 2_654 2_654 ?
O59 Ni13 N9 99.2(2) . 2_654 ?
O59 Ni13 O54 89.33(19) . 2_654 ?
O59 Ni13 O55 95.4(2) . 2_654 ?
O59 Ni13 O60 81.2(2) . 2_654 ?
O59 Ni13 O63 169.6(2) . . ?
O60 Ni13 O54 113.6(2) 2_654 2_654 ?
O60 Ni13 O55 94.3(2) 2_654 2_654 ?
O60 Ni13 O63 90.3(2) 2_654 . ?
O63 Ni13 O54 88.7(2) . 2_654 ?
O63 Ni13 O55 91.2(2) . 2_654 ?
O58 Ni14 O58 98.4(3) 2_654 . ?
O59 Ni14 O58 176.51(19) . 2_654 ?
O59 Ni14 O58 78.87(19) 2_654 2_654 ?
O59 Ni14 O58 176.51(19) 2_654 . ?
O59 Ni14 O58 78.87(19) . . ?
O59 Ni14 O59 103.9(3) . 2_654 ?
O60 Ni14 O58 79.0(2) 2_654 . ?
O60 Ni14 O58 102.54(19) . . ?
O60 Ni14 O58 79.0(2) . 2_654 ?
O60 Ni14 O58 102.54(19) 2_654 2_654 ?
O60 Ni14 O59 99.3(2) 2_654 2_654 ?
O60 Ni14 O59 99.3(2) . . ?
O60 Ni14 O59 79.21(19) . 2_654 ?
O60 Ni14 O59 79.21(19) 2_654 . ?
O60 Ni14 O60 177.7(3) . 2_654 ?
C69 O43 Ni10 126.1(6) . . ?
C71 O44 Ni10 122.7(6) . . ?
C71 O44 Ni11 114.1(5) . . ?
Ni10 O44 Ni11 123.1(3) . . ?
C77 O45 Ni11 113.9(6) . . ?
C74 O47 C78 117.8(12) . . ?
C80 O48 Ni10 123.7(5) . . ?
C82 O49 Ni10 121.9(5) . . ?
C82 O49 Ni12 114.3(5) . 2_654 ?
Ni10 O49 Ni12 123.8(2) . 2_654 ?
C88 O50 Ni12 116.1(6) . 2_654 ?
C85 O52 C89 115.9(11) . . ?
C91 O53 Ni10 123.6(5) . . ?
C93 O54 Ni10 120.8(5) . . ?
C93 O54 Ni13 114.5(4) . 2_654 ?
Ni10 O54 Ni13 124.1(2) . 2_654 ?
C99 O55 Ni13 114.5(5) . 2_654 ?
C96 O57 C100 117.6(7) . . ?
Ni11 O58 Ni14 94.5(2) 2_654 . ?
Ni11 O58 H58A 112.2 2_654 . ?
Ni12 O58 Ni11 126.7(3) . 2_654 ?
Ni12 O58 Ni14 95.0(2) . . ?
Ni12 O58 H58A 112.2 . . ?
Ni14 O58 H58A 112.2 . . ?
Ni12 O59 Ni14 95.5(2) . . ?
Ni12 O59 H59 112.9 . . ?
Ni13 O59 Ni12 123.2(2) . . ?
Ni13 O59 Ni14 96.2(2) . . ?
Ni13 O59 H59 112.9 . . ?
Ni14 O59 H59 112.9 . . ?
Ni11 O60 Ni13 124.1(3) . 2_654 ?
Ni11 O60 Ni14 95.3(2) . . ?
Ni11 O60 H60 112.7 . . ?
Ni13 O60 Ni14 95.8(2) 2_654 . ?
Ni13 O60 H60 112.7 2_654 . ?
Ni14 O60 H60 112.7 . . ?
Ni11 O61 H61A 111.2 . . ?
Ni11 O61 H61B 110.5 . . ?
H61A O61 H61B 102.9 . . ?
C101 O62 Ni12 125.8(6) . . ?
C101 O62 H62 108.2(18) . . ?
Ni12 O62 H62 122.0(18) . . ?
C102 O63 Ni13 130.3(7) . . ?
C102 O63 H63A 108.3(17) . . ?
Ni13 O63 H63A 120.5(16) . . ?

_platon_squeeze_details          ?
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 -0.131 0.257 0.007 15047 3567 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Ni9L2
_database_code_depnum_ccdc_archive 'CCDC 1816597'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_audit_creation_date             2018-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        Ni9L2
_chemical_formula_moiety         '1(C81 H102 N6 Ni9 O36)'
_chemical_formula_sum            'C81 H102 N6 Ni9 O36'
_chemical_formula_weight         2264.09
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   28.0844(16)
_cell_length_b                   28.0844(16)
_cell_length_c                   28.0844(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22151(4)
_cell_formula_units_Z            7.99992
_cell_measurement_reflns_used    9425
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.707
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1475 before and 0.0848 after correction. The Ratio of minimum to maximum transmission is 0.6959. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9360
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.084
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            214076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.481
_diffrn_reflns_theta_min         1.256
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5442
_reflns_number_total             6861
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6861
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²+108.3608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.1998
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H9A of O9, H10A of O10
 At 1.5 times of:
  All C(H,H,H) groups, H12 of O12, All O(H,H) groups
2. Restrained distances
 O12-H12
 0.87 with sigma of 0.01
 C27-H12
 1.910839 with sigma of 0.02
 Ni4-H12
 2.70005 with sigma of 0.02
3.a Rotating group:
 O11(H11A,H11B)
3.b Ternary CH refined with riding coordinates:
 O9(H9A), O10(H10A)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10), C11(H11), C19(H19), C22(H22), C23(H23), C24(H24)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.9799(7) 0.5993(7) 0.2395(7) 0.225(11) Uani 1 1 d . . . . .
H1A H 0.990178 0.566489 0.233642 0.337 Uiso 1 1 calc GR . . . .
H1B H 1.007576 0.620496 0.238896 0.337 Uiso 1 1 calc GR . . . .
H1C H 0.957309 0.608986 0.214651 0.337 Uiso 1 1 calc GR . . . .
C2 C 0.9379(5) 0.5569(5) 0.3038(10) 0.283(16) Uani 1 1 d . . . . .
H2A H 0.936132 0.557389 0.338598 0.424 Uiso 1 1 calc GR . . . .
H2B H 0.959059 0.531130 0.293522 0.424 Uiso 1 1 calc GR . . . .
H2C H 0.905988 0.551669 0.290580 0.424 Uiso 1 1 calc GR . . . .
C3 C 0.9956(4) 0.6196(4) 0.3177(7) 0.160(7) Uani 1 1 d . . . . .
H3A H 1.023275 0.598627 0.314302 0.240 Uiso 1 1 calc GR . . . .
H3B H 0.985048 0.619667 0.350950 0.240 Uiso 1 1 calc GR . . . .
H3C H 1.004412 0.652056 0.308252 0.240 Uiso 1 1 calc GR . . . .
C4 C 0.9564(3) 0.6023(3) 0.2867(4) 0.090(3) Uani 1 1 d . . . . .
C5 C 0.9176(3) 0.6400(3) 0.2867(3) 0.073(2) Uani 1 1 d . . . . .
C6 C 0.8153(3) 0.7326(3) 0.4264(3) 0.0630(19) Uani 1 1 d . . . . .
H6 H 0.810672 0.746635 0.456786 0.076 Uiso 1 1 calc R . . . .
C7 C 0.7767(3) 0.7335(3) 0.3957(2) 0.0551(17) Uani 1 1 d . . . . .
C8 C 0.7318(3) 0.7561(3) 0.4115(2) 0.0555(17) Uani 1 1 d . . . . .
C9 C 0.7223(3) 0.7754(3) 0.4560(3) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.746365 0.775447 0.479791 0.080 Uiso 1 1 calc R . . . .
C10 C 0.6786(3) 0.7944(3) 0.4660(3) 0.069(2) Uani 1 1 d . . . . .
H10 H 0.672472 0.807963 0.496395 0.083 Uiso 1 1 calc R . . . .
C11 C 0.6437(3) 0.7937(3) 0.4319(3) 0.0645(19) Uani 1 1 d . . . . .
H11 H 0.612925 0.806046 0.438414 0.077 Uiso 1 1 calc R . . . .
C12 C 0.6546(3) 0.7744(2) 0.3874(2) 0.0550(17) Uani 1 1 d . . . . .
C13 C 0.6207(3) 0.7709(3) 0.3466(2) 0.0564(17) Uani 1 1 d . . . . .
C14 C 0.5433(7) 0.9061(8) -0.0441(5) 0.235(12) Uani 1 1 d . . . A 1
H14A H 0.537063 0.918891 -0.075980 0.352 Uiso 1 1 calc GR . . A 1
H14B H 0.542958 0.932051 -0.020852 0.352 Uiso 1 1 calc GR . . A 1
H14C H 0.518677 0.882757 -0.035939 0.352 Uiso 1 1 calc GR . . A 1
C15 C 0.6238(10) 0.9248(9) -0.0535(7) 0.286(17) Uani 1 1 d . . . B 1
H15A H 0.618330 0.950449 -0.030486 0.429 Uiso 1 1 calc GR . . B 1
H15B H 0.618620 0.936946 -0.085845 0.429 Uiso 1 1 calc GR . . B 1
H15C H 0.656678 0.913396 -0.050574 0.429 Uiso 1 1 calc GR . . B 1
C16 C 0.5999(6) 0.8486(6) -0.0796(4) 0.169(7) Uani 1 1 d . . . C 1
H16A H 0.581955 0.819336 -0.073312 0.253 Uiso 1 1 calc GR . . C 1
H16B H 0.634066 0.841643 -0.079136 0.253 Uiso 1 1 calc GR . . C 1
H16C H 0.591008 0.861138 -0.110964 0.253 Uiso 1 1 calc GR . . C 1
C17 C 0.5890(4) 0.8834(4) -0.0436(3) 0.091(3) Uani 1 1 d . . . . .
C18 C 0.5974(3) 0.8664(3) 0.0082(3) 0.070(2) Uani 1 1 d . . . . .
C19 C 0.5206(3) 0.9079(3) 0.1818(3) 0.0648(19) Uani 1 1 d . . . . .
H19 H 0.495689 0.917066 0.202846 0.078 Uiso 1 1 calc R . . . .
C20 C 0.5648(2) 0.9014(2) 0.2020(3) 0.0492(15) Uani 1 1 d . . . . .
C21 C 0.5689(2) 0.9076(2) 0.2550(3) 0.0516(16) Uani 1 1 d . . . . .
C22 C 0.5338(3) 0.9265(3) 0.2852(3) 0.070(2) Uani 1 1 d . . . . .
H22 H 0.503879 0.936764 0.273092 0.084 Uiso 1 1 calc R . . . .
C23 C 0.5445(3) 0.9295(3) 0.3333(3) 0.082(3) Uani 1 1 d . . . . .
H23 H 0.521066 0.941076 0.354819 0.098 Uiso 1 1 calc R . . . .
C24 C 0.5879(3) 0.9163(3) 0.3505(3) 0.075(2) Uani 1 1 d . . . . .
H24 H 0.595184 0.918992 0.383405 0.090 Uiso 1 1 calc R . . . .
C25 C 0.6207(3) 0.8988(2) 0.3188(3) 0.0586(18) Uani 1 1 d . . . . .
C26 C 0.6701(3) 0.8847(2) 0.3322(3) 0.0579(18) Uani 1 1 d . . . . .
C27 C 0.6606(3) 0.9863(2) 0.2247(3) 0.0635(19) Uani 1 1 d D . . . .
H27A H 0.630761 0.981477 0.207248 0.095 Uiso 1 1 calc GR . . . .
H27B H 0.677935 1.013241 0.210815 0.095 Uiso 1 1 calc GR . . . .
H27C H 0.653515 0.993075 0.258187 0.095 Uiso 1 1 calc GR . . . .
N1 N 0.6968(2) 0.7570(2) 0.37871(19) 0.0546(14) Uani 1 1 d . . . . .
N2 N 0.6111(2) 0.89519(18) 0.2723(2) 0.0519(13) Uani 1 1 d . . . . .
Ni1 Ni 0.82724(3) 0.67276(3) 0.32724(3) 0.0634(5) Uani 1 3 d S T P . .
Ni2 Ni 0.70912(3) 0.73185(3) 0.31270(3) 0.0507(3) Uani 1 1 d . . . . .
Ni3 Ni 0.71802(3) 0.78198(3) 0.21802(3) 0.0403(3) Uani 1 3 d S T P . .
Ni4 Ni 0.66402(3) 0.87445(3) 0.22891(3) 0.0438(2) Uani 1 1 d D . . . .
Ni5 Ni 0.60828(3) 0.89172(3) 0.10828(3) 0.0529(4) Uani 1 3 d S T P . .
O1 O 0.8790(2) 0.62747(19) 0.3048(2) 0.0753(15) Uani 1 1 d . . . . .
O2 O 0.77586(17) 0.71612(17) 0.35279(17) 0.0591(12) Uani 1 1 d . . . . .
O3 O 0.63791(17) 0.75522(17) 0.30832(16) 0.0563(11) Uani 1 1 d . . . . .
O4 O 0.5791(2) 0.7836(2) 0.35136(19) 0.0803(17) Uani 1 1 d . . . . .
O5 O 0.61028(19) 0.89797(19) 0.03633(18) 0.0665(13) Uani 1 1 d . . . . .
O6 O 0.60323(15) 0.88965(15) 0.18078(15) 0.0478(10) Uani 1 1 d . . . . .
O7 O 0.69714(19) 0.87338(16) 0.29767(16) 0.0580(12) Uani 1 1 d . . . . .
O8 O 0.6825(2) 0.88475(19) 0.37487(18) 0.0780(16) Uani 1 1 d . . . . .
O9 O 0.74289(14) 0.78915(15) 0.28665(14) 0.0449(10) Uani 1 1 d . . . . .
H9A H 0.732099 0.819444 0.301948 0.054 Uiso 1 1 calc R . . . .
O10 O 0.72370(14) 0.85188(14) 0.19526(14) 0.0428(9) Uani 1 1 d . . . . .
H10A H 0.753032 0.867778 0.207696 0.051 Uiso 1 1 calc R . . . .
O11 O 0.68595(19) 0.66476(17) 0.33391(18) 0.0663(14) Uani 1 1 d . . . . .
H11A H 0.697435 0.646604 0.357456 0.099 Uiso 1 1 d GR . . . .
H11B H 0.662174 0.647477 0.321606 0.099 Uiso 1 1 d GR . . . .
O12 O 0.68929(17) 0.94407(16) 0.2215(2) 0.0643(13) Uani 1 1 d D . . . .
H12 H 0.7182(7) 0.9525(7) 0.230(2) 0.097 Uiso 1 1 d DR . . . .


_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 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.48(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.457(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.486(15) . ?
C4 C5 1.520(11) . ?
C5 C6 1.389(11) 6_566 ?
C5 O1 1.248(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(10) . ?
C7 C8 1.479(10) . ?
C7 O2 1.301(8) . ?
C8 C9 1.390(10) . ?
C8 N1 1.347(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(10) . ?
C12 C13 1.492(10) . ?
C12 N1 1.305(9) . ?
C13 O3 1.259(8) . ?
C13 O4 1.229(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C17 1.432(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C17 1.55(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.439(15) . ?
C17 C18 1.550(11) . ?
C18 C19 1.407(12) 12_664 ?
C18 O5 1.240(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(10) . ?
C20 C21 1.505(10) . ?
C20 O6 1.274(7) . ?
C21 C22 1.404(10) . ?
C21 N2 1.326(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.362(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(11) . ?
C25 C26 1.492(11) . ?
C25 N2 1.337(9) . ?
C26 O7 1.270(8) . ?
C26 O8 1.249(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 O12 1.437(8) . ?
N1 Ni2 2.014(6) . ?
N2 Ni4 2.009(5) . ?
Ni1 O1 2.032(6) 12_664 ?
Ni1 O1 2.032(6) . ?
Ni1 O1 2.032(6) 6_566 ?
Ni1 O2 2.020(5) 12_664 ?
Ni1 O2 2.020(5) . ?
Ni1 O2 2.020(5) 6_566 ?
Ni2 O2 2.231(5) . ?
Ni2 O3 2.108(5) . ?
Ni2 O9 2.006(4) . ?
Ni2 O9 2.029(4) 12_664 ?
Ni2 O11 2.081(5) . ?
Ni3 O9 2.060(4) . ?
Ni3 O9 2.060(4) 12_664 ?
Ni3 O9 2.060(4) 6_566 ?
Ni3 O10 2.071(4) . ?
Ni3 O10 2.071(4) 12_664 ?
Ni3 O10 2.071(4) 6_566 ?
Ni4 O6 2.219(4) . ?
Ni4 O7 2.144(5) . ?
Ni4 O10 2.026(4) . ?
Ni4 O10 2.013(4) 12_664 ?
Ni4 O12 2.090(5) . ?
Ni5 O5 2.029(5) 12_664 ?
Ni5 O5 2.029(5) . ?
Ni5 O5 2.029(5) 6_566 ?
Ni5 O6 2.042(4) 6_566 ?
Ni5 O6 2.042(4) 12_664 ?
Ni5 O6 2.042(4) . ?
O9 H9A 1.0000 . ?
O10 H10A 1.0000 . ?
O11 H11A 0.8952 . ?
O11 H11B 0.8949 . ?
O12 H12 0.881(10) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C3 102.3(13) . . ?
C1 C4 C5 110.9(10) . . ?
C2 C4 C1 113.8(15) . . ?
C2 C4 C3 111.1(13) . . ?
C2 C4 C5 110.8(9) . . ?
C3 C4 C5 107.6(8) . . ?
C6 C5 C4 120.2(8) 6_566 . ?
O1 C5 C4 115.2(8) . . ?
O1 C5 C6 124.6(7) . 6_566 ?
C5 C6 H6 116.4 12_664 . ?
C7 C6 C5 127.2(8) . 12_664 ?
C7 C6 H6 116.4 . . ?
C6 C7 C8 119.3(7) . . ?
O2 C7 C6 125.7(7) . . ?
O2 C7 C8 115.0(6) . . ?
C9 C8 C7 127.0(6) . . ?
N1 C8 C7 115.2(6) . . ?
N1 C8 C9 117.8(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(7) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.5(7) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(7) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 C13 124.9(7) . . ?
N1 C12 C11 120.7(7) . . ?
N1 C12 C13 114.3(6) . . ?
O3 C13 C12 115.7(6) . . ?
O4 C13 C12 120.3(7) . . ?
O4 C13 O3 124.0(7) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C14 H14A 109.5 . . ?
C17 C14 H14B 109.5 . . ?
C17 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C15 H15A 109.5 . . ?
C17 C15 H15B 109.5 . . ?
C17 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
C14 C17 C15 103.3(16) . . ?
C14 C17 C16 119.0(13) . . ?
C14 C17 C18 106.4(9) . . ?
C15 C17 C18 107.7(10) . . ?
C16 C17 C15 104.5(14) . . ?
C16 C17 C18 114.8(9) . . ?
C19 C18 C17 120.8(8) 12_664 . ?
O5 C18 C17 115.0(8) . . ?
O5 C18 C19 124.2(7) . 12_664 ?
C18 C19 H19 116.4 6_566 . ?
C20 C19 C18 127.1(7) . 6_566 ?
C20 C19 H19 116.4 . . ?
C19 C20 C21 117.3(6) . . ?
O6 C20 C19 127.3(7) . . ?
O6 C20 C21 115.3(6) . . ?
C22 C21 C20 125.9(7) . . ?
N2 C21 C20 113.5(6) . . ?
N2 C21 C22 120.5(7) . . ?
C21 C22 H22 121.4 . . ?
C23 C22 C21 117.2(8) . . ?
C23 C22 H22 121.4 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(8) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 121.0 . . ?
C23 C24 C25 118.0(8) . . ?
C25 C24 H24 121.0 . . ?
C24 C25 C26 123.8(7) . . ?
N2 C25 C24 121.7(8) . . ?
N2 C25 C26 114.5(6) . . ?
O7 C26 C25 115.4(6) . . ?
O8 C26 C25 120.0(7) . . ?
O8 C26 O7 124.5(8) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O12 C27 H27A 109.5 . . ?
O12 C27 H27B 109.5 . . ?
O12 C27 H27C 109.5 . . ?
C8 N1 Ni2 119.8(5) . . ?
C12 N1 C8 122.9(6) . . ?
C12 N1 Ni2 117.3(5) . . ?
C21 N2 C25 121.2(6) . . ?
C21 N2 Ni4 121.0(5) . . ?
C25 N2 Ni4 117.7(5) . . ?
O1 Ni1 O1 88.2(2) 12_664 6_566 ?
O1 Ni1 O1 88.2(2) . 6_566 ?
O1 Ni1 O1 88.2(2) . 12_664 ?
O2 Ni1 O1 90.3(2) 6_566 . ?
O2 Ni1 O1 90.3(2) 12_664 6_566 ?
O2 Ni1 O1 89.2(2) 6_566 12_664 ?
O2 Ni1 O1 89.2(2) 12_664 . ?
O2 Ni1 O1 89.2(2) . 6_566 ?
O2 Ni1 O1 177.1(2) 6_566 6_566 ?
O2 Ni1 O1 90.3(2) . 12_664 ?
O2 Ni1 O1 177.1(2) . . ?
O2 Ni1 O1 177.1(2) 12_664 12_664 ?
O2 Ni1 O2 92.13(18) 6_566 . ?
O2 Ni1 O2 92.13(18) 12_664 . ?
O2 Ni1 O2 92.13(18) 12_664 6_566 ?
N1 Ni2 O2 75.5(2) . . ?
N1 Ni2 O3 77.4(2) . . ?
N1 Ni2 O9 169.6(2) . 12_664 ?
N1 Ni2 O11 90.0(2) . . ?
O3 Ni2 O2 152.63(18) . . ?
O9 Ni2 N1 97.8(2) . . ?
O9 Ni2 O2 114.64(18) 12_664 . ?
O9 Ni2 O2 86.89(17) . . ?
O9 Ni2 O3 100.22(17) . . ?
O9 Ni2 O3 92.64(18) 12_664 . ?
O9 Ni2 O9 80.9(2) . 12_664 ?
O9 Ni2 O11 92.99(19) 12_664 . ?
O9 Ni2 O11 168.18(19) . . ?
O11 Ni2 O2 86.5(2) . . ?
O11 Ni2 O3 90.1(2) . . ?
O9 Ni3 O9 78.90(18) . 6_566 ?
O9 Ni3 O9 78.90(18) . 12_664 ?
O9 Ni3 O9 78.90(18) 12_664 6_566 ?
O9 Ni3 O10 99.79(16) 12_664 12_664 ?
O9 Ni3 O10 177.78(16) 6_566 12_664 ?
O9 Ni3 O10 99.79(16) . . ?
O9 Ni3 O10 99.79(16) 6_566 6_566 ?
O9 Ni3 O10 102.66(16) 6_566 . ?
O9 Ni3 O10 177.78(16) . 6_566 ?
O9 Ni3 O10 102.66(16) . 12_664 ?
O9 Ni3 O10 177.78(16) 12_664 . ?
O9 Ni3 O10 102.66(16) 12_664 6_566 ?
O10 Ni3 O10 78.71(17) . 12_664 ?
O10 Ni3 O10 78.71(17) 6_566 12_664 ?
O10 Ni3 O10 78.71(17) . 6_566 ?
N2 Ni4 O6 75.2(2) . . ?
N2 Ni4 O7 77.2(2) . . ?
N2 Ni4 O10 170.5(2) . . ?
N2 Ni4 O10 99.31(19) . 12_664 ?
N2 Ni4 O12 92.3(2) . . ?
O7 Ni4 O6 152.28(18) . . ?
O10 Ni4 O6 114.37(16) . . ?
O10 Ni4 O6 88.40(16) 12_664 . ?
O10 Ni4 O7 93.26(18) . . ?
O10 Ni4 O7 98.52(17) 12_664 . ?
O10 Ni4 O10 81.1(2) 12_664 . ?
O10 Ni4 O12 88.02(18) . . ?
O10 Ni4 O12 167.84(19) 12_664 . ?
O12 Ni4 O6 91.17(18) . . ?
O12 Ni4 O7 87.5(2) . . ?
O5 Ni5 O5 86.8(2) 12_664 . ?
O5 Ni5 O5 86.8(2) 6_566 12_664 ?
O5 Ni5 O5 86.8(2) 6_566 . ?
O5 Ni5 O6 90.93(19) 6_566 . ?
O5 Ni5 O6 90.93(19) . 12_664 ?
O5 Ni5 O6 175.9(2) 12_664 12_664 ?
O5 Ni5 O6 90.94(19) 12_664 6_566 ?
O5 Ni5 O6 89.70(19) 6_566 12_664 ?
O5 Ni5 O6 175.9(2) 6_566 6_566 ?
O5 Ni5 O6 89.70(19) . 6_566 ?
O5 Ni5 O6 175.9(2) . . ?
O5 Ni5 O6 89.69(19) 12_664 . ?
O6 Ni5 O6 92.46(16) 12_664 . ?
O6 Ni5 O6 92.46(16) 6_566 . ?
O6 Ni5 O6 92.46(17) 12_664 6_566 ?
C5 O1 Ni1 124.8(5) . . ?
C7 O2 Ni1 122.8(4) . . ?
C7 O2 Ni2 114.1(4) . . ?
Ni1 O2 Ni2 122.7(2) . . ?
C13 O3 Ni2 115.0(4) . . ?
C18 O5 Ni5 124.3(5) . . ?
C20 O6 Ni4 114.6(4) . . ?
C20 O6 Ni5 121.1(4) . . ?
Ni5 O6 Ni4 124.0(2) . . ?
C26 O7 Ni4 115.1(5) . . ?
Ni2 O9 Ni2 124.7(2) . 6_566 ?
Ni2 O9 Ni3 95.89(17) . . ?
Ni2 O9 Ni3 95.18(17) 6_566 . ?
Ni2 O9 H9A 112.5 . . ?
Ni2 O9 H9A 112.5 6_566 . ?
Ni3 O9 H9A 112.5 . . ?
Ni3 O10 H10A 112.3 . . ?
Ni4 O10 Ni3 95.09(16) . . ?
Ni4 O10 Ni3 95.48(17) 6_566 . ?
Ni4 O10 Ni4 125.7(2) 6_566 . ?
Ni4 O10 H10A 112.3 . . ?
Ni4 O10 H10A 112.3 6_566 . ?
Ni2 O11 H11A 127.9 . . ?
Ni2 O11 H11B 127.9 . . ?
H11A O11 H11B 104.2 . . ?
C27 O12 Ni4 125.2(4) . . ?
C27 O12 H12 106.2(17) . . ?
Ni4 O12 H12 122.4(18) . . ?

_platon_squeeze_details          ?
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 0.006 -0.015 0.008 6353 1108 ' '
2 0.500 0.000 0.000 7 0 ' '
3 0.000 0.000 0.500 7 0 ' '
4 0.000 0.500 0.000 7 0 ' '
5 0.500 0.500 0.500 7 0 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
