# Electronic Supplementary Material (ESI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Charles4
_database_code_depnum_ccdc_archive 'CCDC 1986332'
loop_
_audit_author_name
_audit_author_address
'Natalia Fridman'
;Technion Israel Institute of Technology
Israel
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        NiAAEMA
_chemical_name_common            'Charles4 (Sinai)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H122 Ni6 O54'
_chemical_formula_sum            'C100 H122 Ni6 O54'
_chemical_formula_weight         2540.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9420(19)
_cell_length_b                   16.1700(17)
_cell_length_c                   17.035(3)
_cell_angle_alpha                63.651(15)
_cell_angle_beta                 79.41(7)
_cell_angle_gamma                78.27(2)
_cell_volume                     2869.7(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8336
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      24.18

_exptl_crystal_description       prism
_exptl_crystal_colour            'light green'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1322
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_T_max  0.8422
_exptl_absorpt_process_details   
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_special_details           
;  
 ?  
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_detector_area_resol_mean 95
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            9119
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         24.18
_reflns_number_total             9119
_reflns_number_gt                7853
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius, 2006)'
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 3.9'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0651P)²+7.9186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9119
_refine_ls_number_parameters     778
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.47757(5) 0.59409(4) 0.17487(4) 0.02946(17) Uani 1 1 d U . .
Ni2 Ni 0.54558(4) 0.45362(4) 0.09221(3) 0.02602(16) Uani 1 1 d U . .
Ni3 Ni 0.33741(5) 0.42665(4) 0.23256(4) 0.03196(17) Uani 1 1 d U . .
O1 O 0.3384(3) 0.6861(3) 0.1865(2) 0.0443(8) Uani 1 1 d U . .
O2 O 0.5186(3) 0.6877(2) 0.0508(2) 0.0363(7) Uani 1 1 d U . .
O3 O 0.2408(4) 0.8275(3) 0.1574(3) 0.0826(16) Uani 1 1 d U . .
O4 O 0.0145(4) 0.8802(4) 0.2084(3) 0.1008(19) Uani 1 1 d U . .
O5 O -0.1369(5) 0.8248(5) 0.3022(4) 0.109(2) Uani 1 1 d U . .
O6 O 0.5589(3) 0.6364(2) 0.2408(2) 0.0396(8) Uani 1 1 d U . .
O7 O 0.4163(3) 0.4900(2) 0.28902(19) 0.0329(7) Uani 1 1 d U . .
O8 O 0.5736(4) 0.6580(3) 0.3597(3) 0.0585(10) Uani 1 1 d U . .
O9 O 0.5322(4) 0.8578(3) 0.3147(2) 0.0553(10) Uani 1 1 d U . .
O10 O 0.4137(5) 0.9542(4) 0.2161(3) 0.0864(16) Uani 1 1 d U . .
O11 O 0.4053(2) 0.5281(2) 0.12555(18) 0.0264(6) Uani 1 1 d DU . .
H11 H 0.366(4) 0.568(3) 0.0745(19) 0.047(15) Uiso 1 1 d D . .
O12 O 0.4390(3) 0.4221(2) 0.02846(19) 0.0281(7) Uani 1 1 d DU . .
H12A H 0.381(3) 0.400(4) 0.067(3) 0.07(2) Uiso 1 1 d D . .
H12B H 0.460(5) 0.381(3) 0.007(3) 0.057(17) Uiso 1 1 d D . .
O13 O 0.6287(2) 0.5063(2) 0.14664(19) 0.0319(7) Uani 1 1 d U . .
O14 O 0.6852(2) 0.3877(2) 0.0495(2) 0.0307(7) Uani 1 1 d U . .
O15 O 0.8740(3) 0.3664(3) 0.0093(3) 0.0553(10) Uani 1 1 d U . .
O16 O 1.0373(3) 0.2184(3) -0.0093(2) 0.0442(8) Uani 1 1 d U . .
O17 O 1.1545(3) 0.2043(3) -0.1217(3) 0.0580(10) Uani 1 1 d U . .
O18 O 0.4928(3) 0.3535(2) 0.2118(2) 0.0367(7) Uani 1 1 d U . .
O19 O 0.2924(3) 0.3164(3) 0.3418(2) 0.0451(8) Uani 1 1 d U . .
O20 O 0.3186(4) 0.1787(3) 0.4561(3) 0.0746(13) Uani 1 1 d U . .
O21 O 0.1284(4) 0.0718(4) 0.5059(4) 0.0860(15) Uani 1 1 d U . .
O22 O 0.0031(6) 0.0630(5) 0.6232(4) 0.113(2) Uani 1 1 d U . .
O23 O 0.2742(3) 0.3859(3) 0.1553(2) 0.0411(8) Uani 1 1 d U . .
O24 O 0.1789(3) 0.4948(2) 0.2498(2) 0.0408(8) Uani 1 1 d U . .
O25 O -0.0114(3) 0.5056(3) 0.2723(3) 0.0690(13) Uani 1 1 d U . .
O26 O -0.1690(5) 0.4744(4) 0.4072(3) 0.0949(17) Uani 1 1 d U . .
O27 O -0.1198(6) 0.3497(7) 0.5298(4) 0.149(3) Uani 1 1 d U . .
C1 C 0.5180(6) 0.8244(4) -0.0814(4) 0.0626(16) Uani 1 1 d U . .
H1A H 0.6009 0.8229 -0.0835 0.094 Uiso 1 1 calc R . .
H1B H 0.4807 0.8892 -0.1039 0.094 Uiso 1 1 calc R . .
H1C H 0.5043 0.7954 -0.1178 0.094 Uiso 1 1 calc R . .
C2 C 0.4690(4) 0.7717(3) 0.0126(3) 0.0402(11) Uani 1 1 d U A .
C3 C 0.3795(5) 0.8137(4) 0.0500(4) 0.0544(14) Uani 1 1 d U . .
H3 H 0.3536 0.8777 0.0165 0.065 Uiso 1 1 calc R A .
C4 C 0.3227(5) 0.7694(4) 0.1347(4) 0.0495(13) Uani 1 1 d U A .
C5 C 0.172(2) 0.7714(17) 0.2494(17) 0.117(10) Uani 0.50 1 d PU A 2
C5A C 0.2048(11) 0.8096(11) 0.2445(12) 0.054(4) Uani 0.50 1 d PDU A 1
C6 C 0.097(2) 0.826(2) 0.2733(14) 0.162(13) Uani 0.50 1 d PU A 2
C6A C 0.0875(13) 0.7825(11) 0.2583(9) 0.059(3) Uani 0.50 1 d PDU A 1
C7 C -0.0958(7) 0.8870(6) 0.2375(5) 0.084(2) Uani 1 1 d U A .
C8 C -0.1594(6) 0.9756(6) 0.1796(7) 0.094(2) Uani 1 1 d U . .
C9 C -0.1109(7) 1.0242(5) 0.0869(7) 0.111(3) Uani 1 1 d U A .
H9A H -0.0391 1.0455 0.0853 0.166 Uiso 1 1 calc R . .
H9B H -0.1661 1.0779 0.0554 0.166 Uiso 1 1 calc R . .
H9C H -0.0955 0.9812 0.0586 0.166 Uiso 1 1 calc R . .
C10 C -0.2621(7) 1.0053(8) 0.2191(9) 0.136(4) Uani 1 1 d U A .
H10A H -0.3160 0.9605 0.2360 0.204 Uiso 1 1 calc R . .
H10B H -0.2952 1.0665 0.1775 0.204 Uiso 1 1 calc R . .
H10C H -0.2473 1.0099 0.2717 0.204 Uiso 1 1 calc R . .
C11 C 0.3260(6) 0.4296(5) 0.4351(3) 0.0672(18) Uani 1 1 d U . .
H11A H 0.2487 0.4425 0.4170 0.101 Uiso 1 1 calc R . .
H11B H 0.3215 0.4383 0.4890 0.101 Uiso 1 1 calc R . .
H11C H 0.3589 0.3652 0.4462 0.101 Uiso 1 1 calc R . .
C12 C 0.4001(4) 0.4945(4) 0.3640(3) 0.0434(12) Uani 1 1 d U . .
C13 C 0.4501(5) 0.5530(4) 0.3824(3) 0.0501(13) Uani 1 1 d U . .
H13 H 0.4311 0.5518 0.4395 0.060 Uiso 1 1 calc R . .
C14 C 0.5294(5) 0.6163(4) 0.3212(4) 0.0490(13) Uani 1 1 d U . .
C15 C 0.6477(5) 0.7236(4) 0.3060(4) 0.0503(13) Uani 1 1 d U . .
H15A H 0.6989 0.7004 0.2652 0.060 Uiso 1 1 calc R . .
H15B H 0.6967 0.7300 0.3435 0.060 Uiso 1 1 calc R . .
C16 C 0.5864(6) 0.8152(4) 0.2547(4) 0.0577(15) Uani 1 1 d U . .
H16A H 0.6408 0.8550 0.2091 0.069 Uiso 1 1 calc R . .
H16B H 0.5271 0.8086 0.2249 0.069 Uiso 1 1 calc R . .
C17 C 0.4490(5) 0.9291(4) 0.2857(4) 0.0512(13) Uani 1 1 d U . .
C18 C 0.4052(5) 0.9749(4) 0.3457(4) 0.0536(14) Uani 1 1 d U . .
C19 C 0.4570(7) 0.9526(5) 0.4166(5) 0.0686(18) Uani 1 1 d U . .
H19A H 0.430(7) 0.981(5) 0.459(5) 0.103 Uiso 1 1 d . . .
H19B H 0.520(7) 0.912(6) 0.425(5) 0.103 Uiso 1 1 d . . .
C20 C 0.3041(7) 1.0467(5) 0.3196(5) 0.082(2) Uani 1 1 d U . .
H20A H 0.3242 1.0972 0.2624 0.123 Uiso 1 1 calc R . .
H20B H 0.2797 1.0717 0.3639 0.123 Uiso 1 1 calc R . .
H20C H 0.2412 1.0190 0.3150 0.123 Uiso 1 1 calc R . .
C21 C 0.7802(5) 0.5823(5) 0.1410(4) 0.0614(16) Uani 1 1 d U . .
H21A H 0.7404 0.6449 0.1085 0.092 Uiso 1 1 calc R . .
H21B H 0.8631 0.5812 0.1230 0.092 Uiso 1 1 calc R . .
H21C H 0.7655 0.5659 0.2043 0.092 Uiso 1 1 calc R . .
C22 C 0.7375(4) 0.5143(4) 0.1218(3) 0.0427(12) Uani 1 1 d U . .
C23 C 0.8117(4) 0.4675(4) 0.0781(4) 0.0478(13) Uani 1 1 d U . .
H23 H 0.8900 0.4770 0.0673 0.057 Uiso 1 1 calc R . .
C24 C 0.7828(4) 0.4061(4) 0.0472(4) 0.0448(12) Uani 1 1 d U . .
C25 C 0.8510(5) 0.3069(4) -0.0240(4) 0.0530(14) Uani 1 1 d U . .
H25A H 0.7917 0.3401 -0.0654 0.064 Uiso 1 1 calc R . .
H25B H 0.8204 0.2521 0.0251 0.064 Uiso 1 1 calc R . .
C26 C 0.9555(4) 0.2757(4) -0.0696(4) 0.0475(13) Uani 1 1 d U . .
H26A H 0.9356 0.2403 -0.0987 0.057 Uiso 1 1 calc R . .
H26B H 0.9895 0.3306 -0.1157 0.057 Uiso 1 1 calc R . .
C27 C 1.1344(4) 0.1829(4) -0.0440(3) 0.0405(11) Uani 1 1 d U . .
C28 C 1.2115(5) 0.1164(4) 0.0222(4) 0.0477(13) Uani 1 1 d U . .
C29 C 1.1773(6) 0.0861(5) 0.1074(4) 0.0633(16) Uani 1 1 d U . .
H29A H 1.1019 0.1072 0.1269 0.076 Uiso 1 1 calc R . .
H29B H 1.2281 0.0433 0.1491 0.076 Uiso 1 1 calc R . .
C30 C 1.3255(5) 0.0841(5) -0.0152(4) 0.0662(17) Uani 1 1 d U . .
H30A H 1.3142 0.0540 -0.0516 0.099 Uiso 1 1 calc R . .
H30B H 1.3704 0.0393 0.0329 0.099 Uiso 1 1 calc R . .
H30C H 1.3667 0.1375 -0.0516 0.099 Uiso 1 1 calc R . .
C31 C 0.6527(6) 0.2408(5) 0.2478(5) 0.080(2) Uani 1 1 d U . .
H31A H 0.6619 0.2399 0.1898 0.120 Uiso 1 1 calc R . .
H31B H 0.6745 0.1778 0.2924 0.120 Uiso 1 1 calc R . .
H31C H 0.7021 0.2829 0.2468 0.120 Uiso 1 1 calc R . .
C32 C 0.5324(5) 0.2735(4) 0.2694(4) 0.0519(13) Uani 1 1 d U . .
C33 C 0.4736(6) 0.2197(4) 0.3469(4) 0.0648(16) Uani 1 1 d U . .
H33 H 0.5125 0.1613 0.3837 0.078 Uiso 1 1 calc R . .
C34 C 0.3554(6) 0.2464(5) 0.3762(4) 0.0551(14) Uani 1 1 d U . .
C35 C 0.2084(7) 0.2009(6) 0.4961(4) 0.078(2) Uani 1 1 d U . .
H35A H 0.1931 0.2689 0.4787 0.094 Uiso 1 1 calc R . .
H35B H 0.2086 0.1695 0.5610 0.094 Uiso 1 1 calc R . .
C36 C 0.1172(7) 0.1732(5) 0.4719(6) 0.087(2) Uani 1 1 d U . .
H36A H 0.1197 0.2013 0.4069 0.105 Uiso 1 1 calc R . .
H36B H 0.0420 0.1968 0.4956 0.105 Uiso 1 1 calc R . .
C37 C 0.0701(6) 0.0247(6) 0.5829(5) 0.0761(18) Uani 1 1 d U . .
C38 C 0.0920(6) -0.0775(5) 0.6131(5) 0.0736(18) Uani 1 1 d U . .
C39 C 0.1586(7) -0.1122(6) 0.5606(6) 0.097(3) Uani 1 1 d U . .
H39A H 0.1913 -0.0716 0.5048 0.116 Uiso 1 1 calc R . .
H39B H 0.1737 -0.1777 0.5788 0.116 Uiso 1 1 calc R . .
C40 C 0.0366(7) -0.1344(7) 0.7012(6) 0.108(3) Uani 1 1 d U . .
H40A H 0.0677 -0.1265 0.7464 0.162 Uiso 1 1 calc R . .
H40B H 0.0519 -0.2002 0.7118 0.162 Uiso 1 1 calc R . .
H40C H -0.0466 -0.1143 0.7036 0.162 Uiso 1 1 calc R . .
C41 C 0.1481(5) 0.3160(4) 0.1200(4) 0.0549(15) Uani 1 1 d U . .
H41A H 0.1832 0.3395 0.0588 0.082 Uiso 1 1 calc R . .
H41B H 0.0652 0.3182 0.1214 0.082 Uiso 1 1 calc R . .
H41C H 0.1826 0.2515 0.1527 0.082 Uiso 1 1 calc R . .
C42 C 0.1686(4) 0.3756(4) 0.1618(3) 0.0394(11) Uani 1 1 d U . .
C43 C 0.0804(4) 0.4131(4) 0.2033(4) 0.0460(13) Uani 1 1 d U . .
H43 H 0.0057 0.3992 0.2063 0.055 Uiso 1 1 calc R . .
C44 C 0.0908(4) 0.4713(4) 0.2425(3) 0.0419(12) Uani 1 1 d U . .
C45 C -0.0176(6) 0.5580(6) 0.3216(6) 0.086(2) Uani 1 1 d U . .
C46 C -0.0562(13) 0.5025(12) 0.4085(8) 0.084(4) Uani 0.73(2) 1 d PU . .
C46A C -0.107(3) 0.556(3) 0.388(3) 0.095(9) Uani 0.27(2) 1 d PU . .
C47 C -0.1801(7) 0.3887(7) 0.4712(5) 0.084(2) Uani 1 1 d U . .
C48 C -0.2737(6) 0.3477(5) 0.4605(5) 0.0712(17) Uani 1 1 d U . .
C49 C -0.3171(7) 0.3833(6) 0.3851(6) 0.086(2) Uani 1 1 d U . .
H49A H -0.2886 0.4356 0.3369 0.103 Uiso 1 1 calc R . .
H49B H -0.3769 0.3568 0.3786 0.103 Uiso 1 1 calc R . .
C50 C -0.3033(9) 0.2631(6) 0.5408(6) 0.117(3) Uani 1 1 d U . .
H50A H -0.2339 0.2175 0.5567 0.175 Uiso 1 1 calc R . .
H50B H -0.3606 0.2357 0.5288 0.175 Uiso 1 1 calc R . .
H50C H -0.3348 0.2805 0.5896 0.175 Uiso 1 1 calc R . .


_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
Ni1 O11 2.006(3) . ?
Ni1 O6 2.006(3) . ?
Ni1 O2 2.019(3) . ?
Ni1 O1 2.036(3) . ?
Ni1 O7 2.055(3) . ?
Ni1 O13 2.180(3) . ?
Ni2 O13 1.988(3) . ?
Ni2 O14 1.991(3) . ?
Ni2 O11 2.004(3) . ?
Ni2 O18 2.046(3) . ?
Ni2 O12 2.079(3) . ?
Ni2 O12 2.155(3) 2_665 ?
Ni3 O19 2.002(3) . ?
Ni3 O11 2.004(3) . ?
Ni3 O23 2.019(3) . ?
Ni3 O24 2.029(3) . ?
Ni3 O18 2.050(3) . ?
Ni3 O7 2.112(3) . ?
O1 C4 1.238(7) . ?
O2 C2 1.284(6) . ?
O3 C4 1.341(6) . ?
O3 C5A 1.380(18) . ?
O3 C5 1.59(2) . ?
O4 C7 1.321(8) . ?
O4 C6 1.47(2) . ?
O4 C6A 1.580(18) . ?
O5 C7 1.217(9) . ?
O6 C14 1.258(6) . ?
O7 C12 1.289(5) . ?
O8 C14 1.352(6) . ?
O8 C15 1.403(7) . ?
O9 C17 1.329(7) . ?
O9 C16 1.463(6) . ?
O10 C17 1.198(7) . ?
O11 H11 0.9600(12) . ?
O12 Ni2 2.155(3) 2_665 ?
O12 H12A 0.8700(12) . ?
O12 H12B 0.8700(11) . ?
O13 C22 1.305(6) . ?
O14 C24 1.250(6) . ?
O15 C24 1.357(6) . ?
O15 C25 1.405(7) . ?
O16 C27 1.343(6) . ?
O16 C26 1.422(6) . ?
O17 C27 1.200(6) . ?
O18 C32 1.286(6) . ?
O19 C34 1.191(7) . ?
O20 C34 1.378(7) . ?
O20 C35 1.421(8) . ?
O21 C37 1.333(9) . ?
O21 C36 1.463(9) . ?
O22 C37 1.213(9) . ?
O23 C42 1.284(6) . ?
O24 C44 1.233(6) . ?
O25 C44 1.342(6) . ?
O25 C45 1.419(8) . ?
O26 C47 1.344(10) . ?
O26 C46 1.513(13) . ?
O26 C46A 1.52(3) . ?
O27 C47 1.197(9) . ?
C1 C2 1.510(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.360(7) . ?
C3 C4 1.405(8) . ?
C3 H3 0.9500 . ?
C5 C6 1.27(3) . ?
C5A C6A 1.5000(11) . ?
C7 C8 1.477(12) . ?
C8 C10 1.390(11) . ?
C8 C9 1.481(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.485(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.382(8) . ?
C13 C14 1.455(8) . ?
C13 H13 0.9500 . ?
C15 C16 1.463(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.479(8) . ?
C18 C19 1.330(9) . ?
C18 C20 1.474(9) . ?
C19 H19A 1.00(8) . ?
C19 H19B 0.87(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.479(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.377(7) . ?
C23 C24 1.432(8) . ?
C23 H23 0.9500 . ?
C25 C26 1.467(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.476(7) . ?
C28 C29 1.321(8) . ?
C28 C30 1.490(8) . ?
C29 H29A 0.9500 . ?
C29 H29B 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.466(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.372(8) . ?
C33 C34 1.454(9) . ?
C33 H33 0.9500 . ?
C35 C36 1.444(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.478(11) . ?
C38 C39 1.322(10) . ?
C38 C40 1.481(10) . ?
C39 H39A 0.9500 . ?
C39 H39B 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.504(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.351(7) . ?
C43 C44 1.408(7) . ?
C43 H43 0.9500 . ?
C45 C46 1.395(14) . ?
C45 C46A 1.40(3) . ?
C46 C46A 0.91(4) . ?
C47 C48 1.486(11) . ?
C48 C49 1.310(10) . ?
C48 C50 1.492(10) . ?
C49 H49A 0.9500 . ?
C49 H49B 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Ni1 O6 169.42(13) . . ?
O11 Ni1 O2 89.14(12) . . ?
O6 Ni1 O2 99.33(14) . . ?
O11 Ni1 O1 99.05(13) . . ?
O6 Ni1 O1 87.47(14) . . ?
O2 Ni1 O1 89.19(15) . . ?
O11 Ni1 O7 79.38(12) . . ?
O6 Ni1 O7 92.30(13) . . ?
O2 Ni1 O7 168.34(12) . . ?
O1 Ni1 O7 90.56(14) . . ?
O11 Ni1 O13 79.80(11) . . ?
O6 Ni1 O13 94.64(12) . . ?
O2 Ni1 O13 84.41(14) . . ?
O1 Ni1 O13 173.51(13) . . ?
O7 Ni1 O13 95.48(13) . . ?
O13 Ni2 O14 96.00(12) . . ?
O13 Ni2 O11 84.66(12) . . ?
O14 Ni2 O11 175.48(12) . . ?
O13 Ni2 O18 92.57(13) . . ?
O14 Ni2 O18 103.53(14) . . ?
O11 Ni2 O18 80.89(14) . . ?
O13 Ni2 O12 169.38(13) . . ?
O14 Ni2 O12 92.39(12) . . ?
O11 Ni2 O12 86.47(12) . . ?
O18 Ni2 O12 91.79(13) . . ?
O13 Ni2 O12 88.23(12) . 2_665 ?
O14 Ni2 O12 90.37(13) . 2_665 ?
O11 Ni2 O12 85.17(13) . 2_665 ?
O18 Ni2 O12 165.90(12) . 2_665 ?
O12 Ni2 O12 85.20(13) . 2_665 ?
O19 Ni3 O11 171.94(14) . . ?
O19 Ni3 O23 92.20(14) . . ?
O11 Ni3 O23 90.32(13) . . ?
O19 Ni3 O24 87.61(16) . . ?
O11 Ni3 O24 100.10(14) . . ?
O23 Ni3 O24 88.79(14) . . ?
O19 Ni3 O18 91.67(15) . . ?
O11 Ni3 O18 80.78(13) . . ?
O23 Ni3 O18 87.62(13) . . ?
O24 Ni3 O18 176.31(13) . . ?
O19 Ni3 O7 99.29(14) . . ?
O11 Ni3 O7 78.09(12) . . ?
O23 Ni3 O7 168.41(13) . . ?
O24 Ni3 O7 93.15(13) . . ?
O18 Ni3 O7 90.54(12) . . ?
C4 O1 Ni1 124.5(3) . . ?
C2 O2 Ni1 126.9(3) . . ?
C4 O3 C5A 121.5(8) . . ?
C4 O3 C5 110.3(9) . . ?
C5A O3 C5 28.7(12) . . ?
C7 O4 C6 117.9(10) . . ?
C7 O4 C6A 115.2(7) . . ?
C6 O4 C6A 33.5(13) . . ?
C14 O6 Ni1 120.7(3) . . ?
C12 O7 Ni1 122.6(3) . . ?
C12 O7 Ni3 134.1(3) . . ?
Ni1 O7 Ni3 98.55(12) . . ?
C14 O8 C15 117.3(4) . . ?
C17 O9 C16 117.0(4) . . ?
Ni3 O11 Ni2 99.94(14) . . ?
Ni3 O11 Ni1 103.92(12) . . ?
Ni2 O11 Ni1 100.24(12) . . ?
Ni3 O11 H11 125(3) . . ?
Ni2 O11 H11 110(3) . . ?
Ni1 O11 H11 115(3) . . ?
Ni2 O12 Ni2 94.80(13) . 2_665 ?
Ni2 O12 H12A 106(4) . . ?
Ni2 O12 H12A 133(4) 2_665 . ?
Ni2 O12 H12B 124(4) . . ?
Ni2 O12 H12B 99(4) 2_665 . ?
H12A O12 H12B 102(6) . . ?
C22 O13 Ni2 120.0(3) . . ?
C22 O13 Ni1 135.3(3) . . ?
Ni2 O13 Ni1 95.08(12) . . ?
C24 O14 Ni2 120.4(3) . . ?
C24 O15 C25 117.0(4) . . ?
C27 O16 C26 115.3(4) . . ?
C32 O18 Ni2 139.3(4) . . ?
C32 O18 Ni3 123.4(3) . . ?
Ni2 O18 Ni3 97.05(15) . . ?
C34 O19 Ni3 124.6(4) . . ?
C34 O20 C35 116.5(5) . . ?
C37 O21 C36 118.7(6) . . ?
C42 O23 Ni3 124.4(3) . . ?
C44 O24 Ni3 121.9(3) . . ?
C44 O25 C45 120.6(5) . . ?
C47 O26 C46 110.2(8) . . ?
C47 O26 C46A 138(2) . . ?
C46 O26 C46A 35.0(15) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C3 125.3(5) . . ?
O2 C2 C1 114.6(5) . . ?
C3 C2 C1 120.1(5) . . ?
C2 C3 C4 124.8(5) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
O1 C4 O3 119.3(5) . . ?
O1 C4 C3 127.8(5) . . ?
O3 C4 C3 112.9(5) . . ?
C6 C5 O3 111(2) . . ?
O3 C5A C6A 103.4(11) . . ?
C5 C6 O4 112(2) . . ?
C5A C6A O4 101.4(10) . . ?
O5 C7 O4 122.4(8) . . ?
O5 C7 C8 126.4(8) . . ?
O4 C7 C8 111.2(7) . . ?
C10 C8 C7 115.1(10) . . ?
C10 C8 C9 126.0(9) . . ?
C7 C8 C9 119.0(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O7 C12 C13 124.2(5) . . ?
O7 C12 C11 116.8(5) . . ?
C13 C12 C11 119.0(5) . . ?
C12 C13 C14 125.2(5) . . ?
C12 C13 H13 117.4 . . ?
C14 C13 H13 117.4 . . ?
O6 C14 O8 118.7(5) . . ?
O6 C14 C13 129.0(5) . . ?
O8 C14 C13 112.3(5) . . ?
O8 C15 C16 112.9(5) . . ?
O8 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
O8 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
O9 C16 C15 108.4(5) . . ?
O9 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
O9 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O10 C17 O9 122.4(6) . . ?
O10 C17 C18 123.1(6) . . ?
O9 C17 C18 114.5(5) . . ?
C19 C18 C20 123.9(6) . . ?
C19 C18 C17 120.9(6) . . ?
C20 C18 C17 115.2(5) . . ?
C18 C19 H19A 123(5) . . ?
C18 C19 H19B 118(6) . . ?
H19A C19 H19B 118(7) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O13 C22 C23 125.6(5) . . ?
O13 C22 C21 115.2(5) . . ?
C23 C22 C21 119.2(5) . . ?
C22 C23 C24 126.6(5) . . ?
C22 C23 H23 116.7 . . ?
C24 C23 H23 116.7 . . ?
O14 C24 O15 118.0(5) . . ?
O14 C24 C23 127.7(5) . . ?
O15 C24 C23 114.2(5) . . ?
O15 C25 C26 110.9(5) . . ?
O15 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
O15 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
O16 C26 C25 110.7(4) . . ?
O16 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
O16 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
O17 C27 O16 122.0(5) . . ?
O17 C27 C28 124.4(5) . . ?
O16 C27 C28 113.5(4) . . ?
C29 C28 C27 121.1(5) . . ?
C29 C28 C30 124.1(5) . . ?
C27 C28 C30 114.7(5) . . ?
C28 C29 H29A 120.0 . . ?
C28 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O18 C32 C33 126.2(6) . . ?
O18 C32 C31 114.5(5) . . ?
C33 C32 C31 119.3(6) . . ?
C32 C33 C34 124.0(6) . . ?
C32 C33 H33 118.0 . . ?
C34 C33 H33 118.0 . . ?
O19 C34 O20 119.7(6) . . ?
O19 C34 C33 129.0(5) . . ?
O20 C34 C33 111.3(6) . . ?
O20 C35 C36 112.7(6) . . ?
O20 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
O20 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 O21 111.1(7) . . ?
C35 C36 H36A 109.4 . . ?
O21 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
O21 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
O22 C37 O21 122.5(8) . . ?
O22 C37 C38 123.3(7) . . ?
O21 C37 C38 114.2(7) . . ?
C39 C38 C37 118.7(7) . . ?
C39 C38 C40 124.3(8) . . ?
C37 C38 C40 117.0(7) . . ?
C38 C39 H39A 120.0 . . ?
C38 C39 H39B 120.0 . . ?
H39A C39 H39B 120.0 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O23 C42 C43 124.3(5) . . ?
O23 C42 C41 114.8(4) . . ?
C43 C42 C41 120.9(5) . . ?
C42 C43 C44 124.9(5) . . ?
C42 C43 H43 117.6 . . ?
C44 C43 H43 117.6 . . ?
O24 C44 O25 118.9(5) . . ?
O24 C44 C43 128.5(5) . . ?
O25 C44 C43 112.6(4) . . ?
C46 C45 C46A 38.1(18) . . ?
C46 C45 O25 107.1(8) . . ?
C46A C45 O25 121.9(15) . . ?
C46A C46 C45 71(3) . . ?
C46A C46 O26 73(2) . . ?
C45 C46 O26 107.4(9) . . ?
C46 C46A C45 70.7(19) . . ?
C46 C46A O26 72(3) . . ?
C45 C46A O26 107(2) . . ?
O27 C47 O26 123.2(9) . . ?
O27 C47 C48 124.0(9) . . ?
O26 C47 C48 112.8(7) . . ?
C49 C48 C47 120.3(7) . . ?
C49 C48 C50 127.0(8) . . ?
C47 C48 C50 112.6(8) . . ?
C48 C49 H49A 120.0 . . ?
C48 C49 H49B 120.0 . . ?
H49A C49 H49B 120.0 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        24.18
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.083
