# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

 
data_squeezed 
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
'C136 H130 N4 Ni8 O42 S8, 2(Br)'
_chemical_formula_sum 
 'C136 H130 Br2 N4 Ni8 O42 S8' 
_chemical_formula_weight          3378.41 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 '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' 
 'Br'  'Br'  -0.2901   2.4595 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    13.404(8) 
_cell_length_b                    13.953(7) 
_cell_length_c                    26.278(17) 
_cell_angle_alpha                 79.49(3) 
_cell_angle_beta                  81.51(3) 
_cell_angle_gamma                 65.614(19) 
_cell_volume                      4387(5) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     10834 
_cell_measurement_theta_min       2.1042 
_cell_measurement_theta_max       27.4816 
  
_exptl_crystal_description        Prism 
_exptl_crystal_colour             Green 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.279 
_exptl_crystal_F_000              1732 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.2000 
_exptl_crystal_size_mid           0.1500 
_exptl_crystal_size_min           0.1000 
_exptl_absorpt_coefficient_mu     1.457 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    Multi-scan 
_exptl_absorpt_correction_T_min   0.8265 
_exptl_absorpt_correction_T_max   1.0000 
_exptl_absorpt_process_details    ? 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       298(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        CCD_Profile_fitting 
_diffrn_detector_area_resol_mean  28.5714 
_diffrn_reflns_number             40053 
_diffrn_reflns_av_unetI/netI      0.0764 
_diffrn_reflns_av_R_equivalents   0.0686 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -31 
_diffrn_reflns_limit_l_max        31 
_diffrn_reflns_theta_min          2.104 
_diffrn_reflns_theta_max          25.000 
_diffrn_reflns_theta_full         25.000 
_diffrn_measured_fraction_theta_max   0.997 
_diffrn_measured_fraction_theta_full  0.997 
_diffrn_reflns_Laue_measured_fraction_max    0.997 
_diffrn_reflns_Laue_measured_fraction_full   0.997 
_diffrn_reflns_point_group_measured_fraction_max   0.997 
_diffrn_reflns_point_group_measured_fraction_full  0.997 
_reflns_number_total              15420 
_reflns_number_gt                 7580 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'CrystalClear (Rigaku Inc., 2008)' 
_computing_cell_refinement        'CrystalClear (Rigaku Inc., 2008)' 
_computing_data_reduction         'CrystalClear (Rigaku Inc., 2008)' 
_computing_structure_solution      
; 
???? 
; 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.1628P)²] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          15420 
_refine_ls_number_parameters      929 
_refine_ls_number_restraints      13 
_refine_ls_R_factor_all           0.1498 
_refine_ls_R_factor_gt            0.0989 
_refine_ls_wR_factor_ref          0.3053 
_refine_ls_wR_factor_gt           0.2727 
_refine_ls_goodness_of_fit_ref    1.005 
_refine_ls_restrained_S_all       1.005 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Br1 Br 0.6712(6) 0.3949(6) 0.0247(4) 0.681(6) Uani 1 1 d . . . . . 
Ni1 Ni 0.71750(9) 0.68205(9) 0.22645(4) 0.0882(4) Uani 1 1 d . . . . . 
Ni2 Ni 0.94676(9) 0.57816(9) 0.26009(4) 0.0879(3) Uani 1 1 d . . . . . 
Ni3 Ni 0.99007(9) 0.76264(9) 0.20079(4) 0.0883(3) Uani 1 1 d . . . . . 
Ni4 Ni 0.75830(10) 0.86787(9) 0.17195(4) 0.0930(4) Uani 1 1 d . . . . . 
S1 S 0.53291(17) 0.73107(18) 0.31524(8) 0.0866(6) Uani 1 1 d . . . . . 
S2 S 0.96885(16) 0.54055(16) 0.37812(7) 0.0787(5) Uani 1 1 d . . . . . 
S3 S 1.05460(16) 0.88816(16) 0.26713(7) 0.0769(5) Uani 1 1 d . . . . . 
S4 S 0.61743(17) 1.08211(18) 0.21168(7) 0.0818(5) Uani 1 1 d . . . . . 
O1 O 0.8683(4) 0.7005(4) 0.19452(17) 0.0845(14) Uani 1 1 d . . . . . 
O2 O 0.5758(4) 0.6758(4) 0.26920(18) 0.0839(14) Uani 1 1 d . . . . . 
O3 O 0.4368(4) 0.7196(4) 0.3433(2) 0.0960(16) Uani 1 1 d . . . . . 
O4 O 0.7926(4) 0.6345(4) 0.29519(18) 0.0860(14) Uani 1 1 d . . . . . 
O5 O 0.9994(4) 0.4901(4) 0.33076(19) 0.0896(14) Uani 1 1 d . . . . . 
O6 O 1.0069(4) 0.4735(4) 0.42594(19) 0.0893(14) Uani 1 1 d . . . . . 
O7 O 0.9779(4) 0.7008(4) 0.27890(16) 0.0858(15) Uani 1 1 d . . . . . 
O8 O 1.0818(4) 0.8408(4) 0.21902(17) 0.0860(14) Uani 1 1 d . . . . . 
O9 O 1.1231(4) 0.9391(4) 0.27598(18) 0.0881(14) Uani 1 1 d . . . . . 
O10 O 0.8548(4) 0.8996(4) 0.21420(17) 0.0816(13) Uani 1 1 d . . . . . 
O11 O 0.6604(4) 1.0309(4) 0.16407(17) 0.0882(14) Uani 1 1 d . . . . . 
O12 O 0.5509(4) 1.1953(5) 0.20290(19) 0.0941(16) Uani 1 1 d . . . . . 
O13 O 0.6662(4) 0.8406(4) 0.2384(2) 0.0848(14) Uani 1 1 d . . . . . 
O14 O 0.7573(6) 0.5358(6) 0.2119(2) 0.1105(19) Uani 1 1 d . . . . . 
O15 O 0.9317(6) 0.4535(5) 0.2383(2) 0.118(2) Uani 1 1 d . . . . . 
O16 O 1.1000(6) 0.5058(6) 0.2243(3) 0.128(2) Uani 1 1 d . . . . . 
O17 O 1.1319(5) 0.6403(6) 0.1806(2) 0.1140(19) Uani 1 1 d . . . . . 
O18 O 0.9867(7) 0.1848(6) -0.1243(2) 0.126(2) Uani 1 1 d . . . . . 
O19 O 1.1589(7) 0.1115(6) -0.1027(2) 0.125(2) Uani 1 1 d . . . . . 
O20 O 1.3391(8) 0.1389(7) -0.1214(3) 0.155(3) Uani 1 1 d . . . . . 
O21 O 1.3526(7) 0.2884(8) -0.1598(3) 0.150(3) Uani 1 1 d . . . . . 
N1 N 0.9490(11) 0.1039(8) 0.0690(4) 0.141(3) Uani 1 1 d . . . . . 
N2 N 1.4170(8) 0.3260(10) 0.1024(4) 0.133(3) Uani 1 1 d . . . . . 
C1 C 0.7550(6) 0.6410(5) 0.3433(3) 0.0723(18) Uani 1 1 d . . . . . 
C2 C 0.6370(6) 0.6855(6) 0.3593(3) 0.081(2) Uani 1 1 d . . . . . 
C3 C 0.5975(7) 0.6921(9) 0.4110(3) 0.112(3) Uani 1 1 d . . . . . 
H3A H 0.5218 0.7200 0.4190 0.135 Uiso 1 1 calc R U . . . 
C4 C 0.6663(8) 0.6589(8) 0.4517(3) 0.106(3) Uani 1 1 d . . . . . 
C5 C 0.7797(7) 0.6153(8) 0.4368(3) 0.103(3) Uani 1 1 d . . . . . 
H5A H 0.8291 0.5917 0.4623 0.124 Uiso 1 1 calc R U . . . 
C6 C 0.8195(6) 0.6065(7) 0.3862(3) 0.084(2) Uani 1 1 d . . . . . 
C7 C 0.6144(9) 0.6735(16) 0.5094(4) 0.174(6) Uani 1 1 d . . . . . 
C8 C 0.5389(18) 0.7942(18) 0.5085(6) 0.281(12) Uani 1 1 d . . . . . 
H8A H 0.4847 0.8143 0.4841 0.422 Uiso 1 1 calc R U . . . 
H8B H 0.5029 0.8071 0.5425 0.422 Uiso 1 1 calc R U . . . 
H8C H 0.5827 0.8354 0.4984 0.422 Uiso 1 1 calc R U . . . 
C9 C 0.5411(14) 0.6078(18) 0.5231(5) 0.241(10) Uani 1 1 d . . . . . 
H9A H 0.4832 0.6356 0.5001 0.361 Uiso 1 1 calc R U . . . 
H9B H 0.5852 0.5348 0.5192 0.361 Uiso 1 1 calc R U . . . 
H9C H 0.5098 0.6129 0.5583 0.361 Uiso 1 1 calc R U . . . 
C10 C 0.7041(11) 0.6288(15) 0.5457(4) 0.202(7) Uani 1 1 d . . . . . 
H10A H 0.7451 0.5546 0.5432 0.303 Uiso 1 1 calc R U . . . 
H10B H 0.7522 0.6656 0.5366 0.303 Uiso 1 1 calc R U . . . 
H10C H 0.6724 0.6374 0.5807 0.303 Uiso 1 1 calc R U . . . 
C11 C 1.0152(5) 0.7100(6) 0.3211(3) 0.0720(18) Uani 1 1 d . . . . . 
C12 C 1.0170(5) 0.6461(6) 0.3698(3) 0.0690(17) Uani 1 1 d . . . . . 
C13 C 1.0504(6) 0.6596(7) 0.4151(3) 0.086(2) Uani 1 1 d . . . . . 
H13A H 1.0468 0.6159 0.4460 0.104 Uiso 1 1 calc R U . . . 
C14 C 1.0900(7) 0.7409(7) 0.4138(3) 0.087(2) Uani 1 1 d . . . . . 
C15 C 1.0936(7) 0.8021(7) 0.3665(3) 0.092(2) Uani 1 1 d . . . . . 
H15A H 1.1222 0.8535 0.3640 0.111 Uiso 1 1 calc R U . . . 
C16 C 1.0558(6) 0.7897(6) 0.3222(2) 0.0748(19) Uani 1 1 d . . . . . 
C17 C 1.1264(11) 0.7567(10) 0.4630(3) 0.117(4) Uani 1 1 d D U . . . 
C18 C 1.047(2) 0.890(2) 0.4718(9) 0.173(12) Uani 0.62(3) 1 d . . P A 1 
H18A H 0.9717 0.9008 0.4797 0.259 Uiso 0.62(3) 1 calc R U P A 1 
H18B H 1.0729 0.9070 0.4999 0.259 Uiso 0.62(3) 1 calc R U P A 1 
H18C H 1.0547 0.9355 0.4405 0.259 Uiso 0.62(3) 1 calc R U P A 1 
C19 C 1.096(4) 0.700(3) 0.5094(6) 0.192(19) Uani 0.62(3) 1 d . . P A 1 
H19A H 1.0195 0.7140 0.5106 0.288 Uiso 0.62(3) 1 calc R U P A 1 
H19B H 1.1390 0.6255 0.5098 0.288 Uiso 0.62(3) 1 calc R U P A 1 
H19C H 1.1092 0.7233 0.5391 0.288 Uiso 0.62(3) 1 calc R U P A 1 
C20 C 1.245(2) 0.750(3) 0.4507(8) 0.187(15) Uani 0.62(3) 1 d . . P A 1 
H20A H 1.2498 0.7926 0.4182 0.280 Uiso 0.62(3) 1 calc R U P A 1 
H20B H 1.2643 0.7751 0.4777 0.280 Uiso 0.62(3) 1 calc R U P A 1 
H20C H 1.2940 0.6772 0.4485 0.280 Uiso 0.62(3) 1 calc R U P A 1 
C18' C 1.178(4) 0.830(3) 0.4597(11) 0.135(9) Uani 0.38(3) 1 d D U P A 2 
H18D H 1.2426 0.8096 0.4359 0.202 Uiso 0.38(3) 1 calc R U P A 2 
H18E H 1.1277 0.9002 0.4476 0.202 Uiso 0.38(3) 1 calc R U P A 2 
H18F H 1.1984 0.8290 0.4934 0.202 Uiso 0.38(3) 1 calc R U P A 2 
C19' C 1.030(3) 0.796(4) 0.4999(18) 0.156(19) Uani 0.38(3) 1 d . . P A 2 
H19D H 1.0527 0.8057 0.5309 0.235 Uiso 0.38(3) 1 calc R U P A 2 
H19E H 0.9781 0.8619 0.4846 0.235 Uiso 0.38(3) 1 calc R U P A 2 
H19F H 0.9975 0.7446 0.5083 0.235 Uiso 0.38(3) 1 calc R U P A 2 
C20' C 1.214(4) 0.656(3) 0.4916(17) 0.168(19) Uani 0.38(3) 1 d . . P A 2 
H20D H 1.2780 0.6283 0.4683 0.252 Uiso 0.38(3) 1 calc R U P A 2 
H20E H 1.2330 0.6740 0.5211 0.252 Uiso 0.38(3) 1 calc R U P A 2 
H20F H 1.1838 0.6030 0.5029 0.252 Uiso 0.38(3) 1 calc R U P A 2 
C21 C 0.8344(6) 0.9759(6) 0.2425(2) 0.0756(19) Uani 1 1 d . . . . . 
C22 C 0.9170(6) 0.9836(6) 0.2687(2) 0.0731(19) Uani 1 1 d . . . . . 
C23 C 0.8951(6) 1.0629(7) 0.2991(2) 0.083(2) Uani 1 1 d . . . . . 
H23A H 0.9519 1.0618 0.3160 0.099 Uiso 1 1 calc R U . . . 
C24 C 0.7910(7) 1.1444(7) 0.3051(3) 0.088(2) Uani 1 1 d . . . . . 
C25 C 0.7061(6) 1.1453(7) 0.2782(3) 0.088(2) Uani 1 1 d . . . . . 
H25A H 0.6359 1.1984 0.2811 0.105 Uiso 1 1 calc R U . . . 
C26 C 0.7290(6) 1.0651(6) 0.2467(3) 0.0750(19) Uani 1 1 d . . . . . 
C27 C 0.7623(7) 1.2279(8) 0.3438(3) 0.095(2) Uani 1 1 d . . . . . 
C28 C 0.7334(13) 1.1812(12) 0.3968(4) 0.189(6) Uani 1 1 d . . . . . 
H28A H 0.7931 1.1155 0.4070 0.283 Uiso 1 1 calc R U . . . 
H28B H 0.7199 1.2298 0.4210 0.283 Uiso 1 1 calc R U . . . 
H28C H 0.6686 1.1682 0.3963 0.283 Uiso 1 1 calc R U . . . 
C29 C 0.8640(11) 1.2531(12) 0.3461(5) 0.187(6) Uani 1 1 d . . . . . 
H29A H 0.8835 1.2832 0.3122 0.281 Uiso 1 1 calc R U . . . 
H29B H 0.8469 1.3028 0.3702 0.281 Uiso 1 1 calc R U . . . 
H29C H 0.9246 1.1888 0.3571 0.281 Uiso 1 1 calc R U . . . 
C30 C 0.6685(11) 1.3300(12) 0.3285(6) 0.196(7) Uani 1 1 d . . . . . 
H30A H 0.6863 1.3608 0.2944 0.294 Uiso 1 1 calc R U . . . 
H30B H 0.6039 1.3167 0.3282 0.294 Uiso 1 1 calc R U . . . 
H30C H 0.6552 1.3782 0.3529 0.294 Uiso 1 1 calc R U . . . 
C31 C 0.5747(7) 0.9056(7) 0.2617(3) 0.080(2) Uani 1 1 d . . . . . 
C32 C 0.5380(6) 1.0190(6) 0.2533(3) 0.0764(19) Uani 1 1 d . . . . . 
C33 C 0.4406(7) 1.0884(7) 0.2767(3) 0.094(2) Uani 1 1 d . . . . . 
H33A H 0.4219 1.1612 0.2695 0.112 Uiso 1 1 calc R U . . . 
C34 C 0.3696(7) 1.0491(8) 0.3115(3) 0.090(2) Uani 1 1 d . . . . . 
C35 C 0.4008(7) 0.9406(8) 0.3201(3) 0.094(2) Uani 1 1 d . . . . . 
H35A H 0.3560 0.9118 0.3419 0.113 Uiso 1 1 calc R U . . . 
C36 C 0.4992(7) 0.8732(7) 0.2964(3) 0.086(2) Uani 1 1 d . . . . . 
C37 C 0.2619(7) 1.1266(7) 0.3360(4) 0.099(2) Uani 1 1 d . . . . . 
C38 C 0.2835(11) 1.1995(17) 0.3649(8) 0.302(14) Uani 1 1 d . . . . . 
H38A H 0.3315 1.1579 0.3917 0.453 Uiso 1 1 calc R U . . . 
H38B H 0.3176 1.2403 0.3412 0.453 Uiso 1 1 calc R U . . . 
H38C H 0.2153 1.2465 0.3803 0.453 Uiso 1 1 calc R U . . . 
C39 C 0.1876(10) 1.2005(11) 0.2961(6) 0.194(6) Uani 1 1 d . . . . . 
H39A H 0.2273 1.2336 0.2710 0.290 Uiso 1 1 calc R U . . . 
H39B H 0.1608 1.1615 0.2791 0.290 Uiso 1 1 calc R U . . . 
H39C H 0.1267 1.2540 0.3126 0.290 Uiso 1 1 calc R U . . . 
C40 C 0.1945(10) 1.0780(12) 0.3737(6) 0.197(7) Uani 1 1 d . . . . . 
H40A H 0.2393 1.0295 0.4003 0.295 Uiso 1 1 calc R U . . . 
H40B H 0.1336 1.1330 0.3893 0.295 Uiso 1 1 calc R U . . . 
H40C H 0.1677 1.0405 0.3558 0.295 Uiso 1 1 calc R U . . . 
C41 C 0.8490(11) 0.4589(10) 0.2175(3) 0.110(3) Uani 1 1 d . . . . . 
C42 C 0.8641(10) 0.3577(9) 0.1962(3) 0.105(3) Uani 1 1 d . . . . . 
C43 C 0.9617(13) 0.2731(10) 0.1971(4) 0.136(4) Uani 1 1 d . . . . . 
H43A H 1.0186 0.2748 0.2128 0.164 Uiso 1 1 calc R U . . . 
C44 C 0.9795(11) 0.1811(8) 0.1745(4) 0.130(4) Uani 1 1 d . . . . . 
H44A H 1.0477 0.1244 0.1750 0.155 Uiso 1 1 calc R U . . . 
C45 C 0.8995(11) 0.1767(8) 0.1530(3) 0.105(3) Uani 1 1 d . . . . . 
C46 C 0.8022(12) 0.2610(11) 0.1522(4) 0.132(4) Uani 1 1 d . . . . . 
H46A H 0.7453 0.2584 0.1369 0.158 Uiso 1 1 calc R U . . . 
C47 C 0.7832(10) 0.3537(9) 0.1740(3) 0.124(4) Uani 1 1 d . . . . . 
H47A H 0.7153 0.4107 0.1727 0.149 Uiso 1 1 calc R U . . . 
C48 C 0.9185(13) 0.0816(10) 0.1267(3) 0.168(6) Uani 1 1 d . . . . . 
H48A H 0.9772 0.0192 0.1421 0.202 Uiso 1 1 calc R U . . . 
H48B H 0.8523 0.0676 0.1316 0.202 Uiso 1 1 calc R U . . . 
C49 C 1.0592(15) 0.0848(14) 0.0552(4) 0.191(7) Uani 1 1 d . . . . . 
H49A H 1.1092 0.0634 0.0802 0.229 Uiso 1 1 calc R U . . . 
C50 C 1.0921(13) 0.0990(11) 0.0021(4) 0.163(4) Uani 1 1 d . U . . . 
H50A H 1.1660 0.0825 -0.0086 0.195 Uiso 1 1 calc R U . . . 
C51 C 1.0156(12) 0.1373(10) -0.0344(3) 0.133(4) Uani 1 1 d . U . . . 
C52 C 0.9110(12) 0.1554(11) -0.0179(4) 0.161(5) Uani 1 1 d . . . . . 
H52A H 0.8604 0.1782 -0.0428 0.193 Uiso 1 1 calc R U . . . 
C53 C 0.8731(10) 0.1426(12) 0.0335(4) 0.156(5) Uani 1 1 d . . . . . 
H53A H 0.7989 0.1598 0.0433 0.187 Uiso 1 1 calc R U . . . 
C54 C 1.0539(11) 0.1497(9) -0.0927(4) 0.111(3) Uani 1 1 d . . . . . 
C55 C 1.1520(9) 0.5448(10) 0.1912(4) 0.112(3) Uani 1 1 d . . . . . 
C56 C 1.2484(10) 0.4668(11) 0.1596(4) 0.127(3) Uani 1 1 d . . . . . 
C57 C 1.2634(11) 0.3600(13) 0.1647(5) 0.147(4) Uani 1 1 d . . . . . 
H57A H 1.2174 0.3353 0.1882 0.176 Uiso 1 1 calc R U . . . 
C58 C 1.3497(11) 0.2892(10) 0.1338(5) 0.141(4) Uani 1 1 d . . . . . 
H58A H 1.3585 0.2190 0.1357 0.169 Uiso 1 1 calc R U . . . 
C59 C 1.4024(11) 0.4309(15) 0.0960(5) 0.158(5) Uani 1 1 d . . . . . 
H59A H 1.4483 0.4546 0.0719 0.190 Uiso 1 1 calc R U . . . 
C60 C 1.3189(10) 0.5015(12) 0.1256(5) 0.159(5) Uani 1 1 d . . . . . 
H60A H 1.3107 0.5718 0.1224 0.191 Uiso 1 1 calc R U . . . 
C61 C 1.5112(9) 0.2471(11) 0.0706(4) 0.177(6) Uani 1 1 d . . . . . 
H61A H 1.5707 0.2712 0.0615 0.212 Uiso 1 1 calc R U . . . 
H61B H 1.5394 0.1778 0.0913 0.212 Uiso 1 1 calc R U . . . 
C62 C 1.4705(9) 0.2385(10) 0.0219(4) 0.125(4) Uani 1 1 d . . . . . 
C63 C 1.4697(13) 0.3145(14) -0.0231(5) 0.195(6) Uani 1 1 d . . . . . 
H63A H 1.4937 0.3679 -0.0224 0.234 Uiso 1 1 calc R U . . . 
C64 C 1.4324(12) 0.3059(12) -0.0669(4) 0.165(5) Uani 1 1 d . . . . . 
H64A H 1.4287 0.3566 -0.0958 0.199 Uiso 1 1 calc R U . . . 
C65 C 1.3995(10) 0.2246(10) -0.0706(3) 0.126(4) Uani 1 1 d . . . . . 
C66 C 1.4042(14) 0.1519(15) -0.0289(5) 0.200(7) Uani 1 1 d . . . . . 
H66A H 1.3834 0.0968 -0.0309 0.241 Uiso 1 1 calc R U . . . 
C67 C 1.4407(13) 0.1578(11) 0.0187(4) 0.159(5) Uani 1 1 d . . . . . 
H67A H 1.4440 0.1065 0.0473 0.191 Uiso 1 1 calc R U . . . 
C68 C 1.3608(9) 0.2199(11) -0.1223(4) 0.127(4) Uani 1 1 d . . . . . 
  
  
_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 O14 1.981(7) . ? 
Ni1 O21 2.006(7) 2_765 ? 
Ni1 O4 2.065(5) . ? 
Ni1 O2 2.085(5) . ? 
Ni1 O13 2.097(5) . ? 
Ni1 O1 2.170(5) . ? 
Ni1 Ni4 2.942(2) . ? 
Ni1 Ni2 2.997(2) . ? 
Ni2 O15 2.020(6) . ? 
Ni2 O4 2.025(5) . ? 
Ni2 O16 2.046(6) . ? 
Ni2 O5 2.072(5) . ? 
Ni2 O7 2.076(5) . ? 
Ni2 O1 2.229(5) . ? 
Ni2 Ni3 2.983(2) . ? 
Ni3 O18 2.034(6) 2_765 ? 
Ni3 O17 2.041(7) . ? 
Ni3 O10 2.064(5) . ? 
Ni3 O7 2.087(5) . ? 
Ni3 O8 2.099(5) . ? 
Ni3 O1 2.178(5) . ? 
Ni3 Ni4 2.984(2) . ? 
Ni4 O19 2.027(6) 2_765 ? 
Ni4 O20 2.034(7) 2_765 ? 
Ni4 O10 2.045(5) . ? 
Ni4 O13 2.055(5) . ? 
Ni4 O11 2.094(5) . ? 
Ni4 O1 2.211(6) . ? 
S1 O3 1.440(5) . ? 
S1 O2 1.469(5) . ? 
S1 C2 1.779(7) . ? 
S1 C36 1.831(9) . ? 
S2 O6 1.443(5) . ? 
S2 O5 1.464(5) . ? 
S2 C12 1.805(7) . ? 
S2 C6 1.823(8) . ? 
S3 O9 1.437(5) . ? 
S3 O8 1.462(5) . ? 
S3 C22 1.774(8) . ? 
S3 C16 1.802(7) . ? 
S4 O12 1.452(6) . ? 
S4 O11 1.477(5) . ? 
S4 C26 1.780(7) . ? 
S4 C32 1.785(7) . ? 
O4 C1 1.295(8) . ? 
O7 C11 1.328(8) . ? 
O10 C21 1.322(8) . ? 
O13 C31 1.329(9) . ? 
O14 C41 1.261(12) . ? 
O15 C41 1.275(12) . ? 
O16 C55 1.226(10) . ? 
O17 C55 1.233(11) . ? 
O18 C54 1.204(12) . ? 
O18 Ni3 2.034(6) 2_765 ? 
O19 C54 1.286(12) . ? 
O19 Ni4 2.027(6) 2_765 ? 
O20 C68 1.274(12) . ? 
O20 Ni4 2.034(7) 2_765 ? 
O21 C68 1.224(13) . ? 
O21 Ni1 2.006(7) 2_765 ? 
N1 C53 1.357(14) . ? 
N1 C49 1.392(16) . ? 
N1 C48 1.520(12) . ? 
N2 C58 1.329(14) . ? 
N2 C59 1.375(16) . ? 
N2 C61 1.544(13) . ? 
C1 C6 1.413(10) . ? 
C1 C2 1.467(10) . ? 
C2 C3 1.389(10) . ? 
C3 C4 1.402(12) . ? 
C3 H3A 0.9300 . ? 
C4 C5 1.408(11) . ? 
C4 C7 1.585(13) . ? 
C5 C6 1.366(10) . ? 
C5 H5A 0.9300 . ? 
C7 C10 1.499(16) . ? 
C7 C8 1.56(2) . ? 
C7 C9 1.57(2) . ? 
C8 H8A 0.9600 . ? 
C8 H8B 0.9600 . ? 
C8 H8C 0.9600 . ? 
C9 H9A 0.9600 . ? 
C9 H9B 0.9600 . ? 
C9 H9C 0.9600 . ? 
C10 H10A 0.9600 . ? 
C10 H10B 0.9600 . ? 
C10 H10C 0.9600 . ? 
C11 C12 1.416(9) . ? 
C11 C16 1.431(9) . ? 
C12 C13 1.402(9) . ? 
C13 C14 1.431(10) . ? 
C13 H13A 0.9300 . ? 
C14 C15 1.380(10) . ? 
C14 C17 1.530(10) . ? 
C15 C16 1.402(9) . ? 
C15 H15A 0.9300 . ? 
C17 C20 1.54(2) . ? 
C17 C19 1.429(19) . ? 
C17 C19' 1.46(4) . ? 
C17 C20' 1.56(3) . ? 
C17 C18 1.76(3) . ? 
C17 C18' 1.437(18) . ? 
C18 H18A 0.9600 . ? 
C18 H18B 0.9600 . ? 
C18 H18C 0.9600 . ? 
C19 H19A 0.9600 . ? 
C19 H19B 0.9600 . ? 
C19 H19C 0.9600 . ? 
C20 H20A 0.9600 . ? 
C20 H20B 0.9600 . ? 
C20 H20C 0.9600 . ? 
C18' H18D 0.9600 . ? 
C18' H18E 0.9600 . ? 
C18' H18F 0.9600 . ? 
C19' H19D 0.9600 . ? 
C19' H19E 0.9600 . ? 
C19' H19F 0.9600 . ? 
C20' H20D 0.9600 . ? 
C20' H20E 0.9600 . ? 
C20' H20F 0.9600 . ? 
C21 C22 1.436(9) . ? 
C21 C26 1.453(10) . ? 
C22 C23 1.391(9) . ? 
C23 C24 1.399(11) . ? 
C23 H23A 0.9300 . ? 
C24 C25 1.419(9) . ? 
C24 C27 1.578(10) . ? 
C25 C26 1.418(10) . ? 
C25 H25A 0.9300 . ? 
C27 C28 1.493(13) . ? 
C27 C30 1.494(15) . ? 
C27 C29 1.554(13) . ? 
C28 H28A 0.9600 . ? 
C28 H28B 0.9600 . ? 
C28 H28C 0.9600 . ? 
C29 H29A 0.9600 . ? 
C29 H29B 0.9600 . ? 
C29 H29C 0.9600 . ? 
C30 H30A 0.9600 . ? 
C30 H30B 0.9600 . ? 
C30 H30C 0.9600 . ? 
C31 C36 1.418(10) . ? 
C31 C32 1.435(10) . ? 
C32 C33 1.399(11) . ? 
C33 C34 1.426(11) . ? 
C33 H33A 0.9300 . ? 
C34 C35 1.377(12) . ? 
C34 C37 1.535(12) . ? 
C35 C36 1.399(11) . ? 
C35 H35A 0.9300 . ? 
C37 C39 1.490(14) . ? 
C37 C40 1.501(13) . ? 
C37 C38 1.513(15) . ? 
C38 H38A 0.9600 . ? 
C38 H38B 0.9600 . ? 
C38 H38C 0.9600 . ? 
C39 H39A 0.9600 . ? 
C39 H39B 0.9600 . ? 
C39 H39C 0.9600 . ? 
C40 H40A 0.9600 . ? 
C40 H40B 0.9600 . ? 
C40 H40C 0.9600 . ? 
C41 C42 1.539(13) . ? 
C42 C47 1.329(13) . ? 
C42 C43 1.353(15) . ? 
C43 C44 1.429(13) . ? 
C43 H43A 0.9300 . ? 
C44 C45 1.311(14) . ? 
C44 H44A 0.9300 . ? 
C45 C46 1.348(15) . ? 
C45 C48 1.520(12) . ? 
C46 C47 1.422(13) . ? 
C46 H46A 0.9300 . ? 
C47 H47A 0.9300 . ? 
C48 H48A 0.9700 . ? 
C48 H48B 0.9700 . ? 
C49 C50 1.402(13) . ? 
C49 H49A 0.9300 . ? 
C50 C51 1.382(17) . ? 
C50 H50A 0.9300 . ? 
C51 C52 1.336(15) . ? 
C51 C54 1.546(12) . ? 
C52 C53 1.377(14) . ? 
C52 H52A 0.9300 . ? 
C53 H53A 0.9300 . ? 
C55 C56 1.546(15) . ? 
C56 C60 1.377(15) . ? 
C56 C57 1.402(16) . ? 
C57 C58 1.430(16) . ? 
C57 H57A 0.9300 . ? 
C58 H58A 0.9300 . ? 
C59 C60 1.393(16) . ? 
C59 H59A 0.9300 . ? 
C60 H60A 0.9300 . ? 
C61 C62 1.503(12) . ? 
C61 H61A 0.9700 . ? 
C61 H61B 0.9700 . ? 
C62 C67 1.361(15) . ? 
C62 C63 1.434(18) . ? 
C63 C64 1.364(14) . ? 
C63 H63A 0.9300 . ? 
C64 C65 1.398(15) . ? 
C64 H64A 0.9300 . ? 
C65 C66 1.341(17) . ? 
C65 C68 1.545(13) . ? 
C66 C67 1.438(15) . ? 
C66 H66A 0.9300 . ? 
C67 H67A 0.9300 . ? 
  
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 
O14 Ni1 O21 79.1(3) . 2_765 ? 
O14 Ni1 O4 94.7(3) . . ? 
O21 Ni1 O4 173.8(3) 2_765 . ? 
O14 Ni1 O2 88.6(2) . . ? 
O21 Ni1 O2 90.8(3) 2_765 . ? 
O4 Ni1 O2 87.95(19) . . ? 
O14 Ni1 O13 175.9(3) . . ? 
O21 Ni1 O13 97.0(3) 2_765 . ? 
O4 Ni1 O13 89.1(2) . . ? 
O2 Ni1 O13 90.0(2) . . ? 
O14 Ni1 O1 98.8(2) . . ? 
O21 Ni1 O1 98.3(3) 2_765 . ? 
O4 Ni1 O1 83.55(19) . . ? 
O2 Ni1 O1 169.12(17) . . ? 
O13 Ni1 O1 83.12(19) . . ? 
O14 Ni1 Ni4 135.2(2) . . ? 
O21 Ni1 Ni4 77.6(3) 2_765 . ? 
O4 Ni1 Ni4 107.90(14) . . ? 
O2 Ni1 Ni4 129.22(15) . . ? 
O13 Ni1 Ni4 44.30(14) . . ? 
O1 Ni1 Ni4 48.41(14) . . ? 
O14 Ni1 Ni2 80.1(2) . . ? 
O21 Ni1 Ni2 136.1(2) 2_765 . ? 
O4 Ni1 Ni2 42.35(15) . . ? 
O2 Ni1 Ni2 126.77(15) . . ? 
O13 Ni1 Ni2 103.79(14) . . ? 
O1 Ni1 Ni2 47.88(14) . . ? 
Ni4 Ni1 Ni2 91.06(5) . . ? 
O15 Ni2 O4 94.0(2) . . ? 
O15 Ni2 O16 79.6(3) . . ? 
O4 Ni2 O16 173.5(3) . . ? 
O15 Ni2 O5 90.7(2) . . ? 
O4 Ni2 O5 87.9(2) . . ? 
O16 Ni2 O5 90.8(3) . . ? 
O15 Ni2 O7 174.3(3) . . ? 
O4 Ni2 O7 91.6(2) . . ? 
O16 Ni2 O7 94.7(3) . . ? 
O5 Ni2 O7 89.59(19) . . ? 
O15 Ni2 O1 98.3(2) . . ? 
O4 Ni2 O1 83.0(2) . . ? 
O16 Ni2 O1 99.2(3) . . ? 
O5 Ni2 O1 167.61(19) . . ? 
O7 Ni2 O1 82.35(18) . . ? 
O15 Ni2 Ni3 133.00(19) . . ? 
O4 Ni2 Ni3 107.90(16) . . ? 
O16 Ni2 Ni3 77.8(2) . . ? 
O5 Ni2 Ni3 130.02(14) . . ? 
O7 Ni2 Ni3 44.38(12) . . ? 
O1 Ni2 Ni3 46.68(13) . . ? 
O15 Ni2 Ni1 79.5(2) . . ? 
O4 Ni2 Ni1 43.41(14) . . ? 
O16 Ni2 Ni1 135.3(2) . . ? 
O5 Ni2 Ni1 128.35(15) . . ? 
O7 Ni2 Ni1 104.76(16) . . ? 
O1 Ni2 Ni1 46.23(13) . . ? 
Ni3 Ni2 Ni1 88.65(5) . . ? 
O18 Ni3 O17 79.8(3) 2_765 . ? 
O18 Ni3 O10 93.7(3) 2_765 . ? 
O17 Ni3 O10 172.2(3) . . ? 
O18 Ni3 O7 175.9(3) 2_765 . ? 
O17 Ni3 O7 96.2(3) . . ? 
O10 Ni3 O7 90.1(2) . . ? 
O18 Ni3 O8 89.3(2) 2_765 . ? 
O17 Ni3 O8 90.1(3) . . ? 
O10 Ni3 O8 85.4(2) . . ? 
O7 Ni3 O8 89.67(18) . . ? 
O18 Ni3 O1 98.4(3) 2_765 . ? 
O17 Ni3 O1 101.0(3) . . ? 
O10 Ni3 O1 84.26(19) . . ? 
O7 Ni3 O1 83.36(18) . . ? 
O8 Ni3 O1 167.46(18) . . ? 
O18 Ni3 Ni2 135.3(2) 2_765 . ? 
O17 Ni3 Ni2 79.6(2) . . ? 
O10 Ni3 Ni2 108.17(14) . . ? 
O7 Ni3 Ni2 44.08(13) . . ? 
O8 Ni3 Ni2 129.92(15) . . ? 
O1 Ni3 Ni2 48.13(14) . . ? 
O18 Ni3 Ni4 79.3(2) 2_765 . ? 
O17 Ni3 Ni4 138.27(19) . . ? 
O10 Ni3 Ni4 43.17(13) . . ? 
O7 Ni3 Ni4 104.54(16) . . ? 
O8 Ni3 Ni4 125.27(16) . . ? 
O1 Ni3 Ni4 47.64(15) . . ? 
Ni2 Ni3 Ni4 90.54(5) . . ? 
O19 Ni4 O20 78.2(3) 2_765 2_765 ? 
O19 Ni4 O10 94.9(2) 2_765 . ? 
O20 Ni4 O10 169.5(3) 2_765 . ? 
O19 Ni4 O13 174.1(2) 2_765 . ? 
O20 Ni4 O13 96.2(3) 2_765 . ? 
O10 Ni4 O13 90.9(2) . . ? 
O19 Ni4 O11 89.8(3) 2_765 . ? 
O20 Ni4 O11 85.3(3) 2_765 . ? 
O10 Ni4 O11 86.7(2) . . ? 
O13 Ni4 O11 91.6(2) . . ? 
O19 Ni4 O1 96.4(3) 2_765 . ? 
O20 Ni4 O1 104.7(3) 2_765 . ? 
O10 Ni4 O1 83.9(2) . . ? 
O13 Ni4 O1 83.1(2) . . ? 
O11 Ni4 O1 169.09(17) . . ? 
O19 Ni4 Ni1 130.8(2) 2_765 . ? 
O20 Ni4 Ni1 81.3(2) 2_765 . ? 
O10 Ni4 Ni1 109.19(15) . . ? 
O13 Ni4 Ni1 45.45(15) . . ? 
O11 Ni4 Ni1 132.42(15) . . ? 
O1 Ni4 Ni1 47.21(14) . . ? 
O19 Ni4 Ni3 79.0(2) 2_765 . ? 
O20 Ni4 Ni3 140.2(3) 2_765 . ? 
O10 Ni4 Ni3 43.68(15) . . ? 
O13 Ni4 Ni3 104.65(16) . . ? 
O11 Ni4 Ni3 126.67(15) . . ? 
O1 Ni4 Ni3 46.69(13) . . ? 
Ni1 Ni4 Ni3 89.66(6) . . ? 
O3 S1 O2 115.5(3) . . ? 
O3 S1 C2 107.8(3) . . ? 
O2 S1 C2 109.6(3) . . ? 
O3 S1 C36 107.6(4) . . ? 
O2 S1 C36 109.6(3) . . ? 
C2 S1 C36 106.2(3) . . ? 
O6 S2 O5 117.3(3) . . ? 
O6 S2 C12 107.6(3) . . ? 
O5 S2 C12 109.4(3) . . ? 
O6 S2 C6 108.3(3) . . ? 
O5 S2 C6 108.6(3) . . ? 
C12 S2 C6 104.9(3) . . ? 
O9 S3 O8 116.0(3) . . ? 
O9 S3 C22 107.6(3) . . ? 
O8 S3 C22 109.6(3) . . ? 
O9 S3 C16 108.4(3) . . ? 
O8 S3 C16 110.2(3) . . ? 
C22 S3 C16 104.4(3) . . ? 
O12 S4 O11 114.8(3) . . ? 
O12 S4 C26 107.0(3) . . ? 
O11 S4 C26 109.5(3) . . ? 
O12 S4 C32 108.5(4) . . ? 
O11 S4 C32 110.0(3) . . ? 
C26 S4 C32 106.8(3) . . ? 
Ni1 O1 Ni3 147.9(2) . . ? 
Ni1 O1 Ni4 84.38(19) . . ? 
Ni3 O1 Ni4 85.67(19) . . ? 
Ni1 O1 Ni2 85.89(18) . . ? 
Ni3 O1 Ni2 85.19(18) . . ? 
Ni4 O1 Ni2 145.3(2) . . ? 
S1 O2 Ni1 119.4(3) . . ? 
C1 O4 Ni2 132.8(5) . . ? 
C1 O4 Ni1 132.9(5) . . ? 
Ni2 O4 Ni1 94.2(2) . . ? 
S2 O5 Ni2 120.7(3) . . ? 
C11 O7 Ni2 131.1(4) . . ? 
C11 O7 Ni3 133.2(4) . . ? 
Ni2 O7 Ni3 91.54(18) . . ? 
S3 O8 Ni3 120.6(3) . . ? 
C21 O10 Ni4 132.7(5) . . ? 
C21 O10 Ni3 134.0(5) . . ? 
Ni4 O10 Ni3 93.15(19) . . ? 
S4 O11 Ni4 118.2(3) . . ? 
C31 O13 Ni4 130.9(5) . . ? 
C31 O13 Ni1 131.4(5) . . ? 
Ni4 O13 Ni1 90.3(2) . . ? 
C41 O14 Ni1 126.3(6) . . ? 
C41 O15 Ni2 124.8(7) . . ? 
C55 O16 Ni2 129.1(8) . . ? 
C55 O17 Ni3 126.7(7) . . ? 
C54 O18 Ni3 127.0(8) . 2_765 ? 
C54 O19 Ni4 126.5(7) . 2_765 ? 
C68 O20 Ni4 122.7(8) . 2_765 ? 
C68 O21 Ni1 131.2(7) . 2_765 ? 
C53 N1 C49 122.1(10) . . ? 
C53 N1 C48 122.1(12) . . ? 
C49 N1 C48 115.7(12) . . ? 
C58 N2 C59 122.6(11) . . ? 
C58 N2 C61 117.4(13) . . ? 
C59 N2 C61 120.0(12) . . ? 
O4 C1 C6 125.5(7) . . ? 
O4 C1 C2 122.5(6) . . ? 
C6 C1 C2 112.0(6) . . ? 
C3 C2 C1 122.0(7) . . ? 
C3 C2 S1 114.4(6) . . ? 
C1 C2 S1 123.6(5) . . ? 
C2 C3 C4 123.1(8) . . ? 
C2 C3 H3A 118.5 . . ? 
C4 C3 H3A 118.5 . . ? 
C3 C4 C5 115.4(7) . . ? 
C3 C4 C7 119.8(8) . . ? 
C5 C4 C7 124.8(8) . . ? 
C6 C5 C4 122.1(7) . . ? 
C6 C5 H5A 119.0 . . ? 
C4 C5 H5A 119.0 . . ? 
C5 C6 C1 125.4(7) . . ? 
C5 C6 S2 113.1(6) . . ? 
C1 C6 S2 121.4(5) . . ? 
C10 C7 C8 116.5(15) . . ? 
C10 C7 C4 109.7(9) . . ? 
C8 C7 C4 106.0(12) . . ? 
C10 C7 C9 108.5(14) . . ? 
C8 C7 C9 108.9(13) . . ? 
C4 C7 C9 107.0(12) . . ? 
C7 C8 H8A 109.5 . . ? 
C7 C8 H8B 109.5 . . ? 
H8A C8 H8B 109.5 . . ? 
C7 C8 H8C 109.5 . . ? 
H8A C8 H8C 109.5 . . ? 
H8B C8 H8C 109.5 . . ? 
C7 C9 H9A 109.5 . . ? 
C7 C9 H9B 109.5 . . ? 
H9A C9 H9B 109.5 . . ? 
C7 C9 H9C 109.5 . . ? 
H9A C9 H9C 109.5 . . ? 
H9B C9 H9C 109.5 . . ? 
C7 C10 H10A 109.5 . . ? 
C7 C10 H10B 109.5 . . ? 
H10A C10 H10B 109.5 . . ? 
C7 C10 H10C 109.5 . . ? 
H10A C10 H10C 109.5 . . ? 
H10B C10 H10C 109.5 . . ? 
O7 C11 C12 125.1(6) . . ? 
O7 C11 C16 122.5(6) . . ? 
C12 C11 C16 112.4(6) . . ? 
C13 C12 C11 125.1(6) . . ? 
C13 C12 S2 114.2(5) . . ? 
C11 C12 S2 120.6(5) . . ? 
C12 C13 C14 119.8(7) . . ? 
C12 C13 H13A 120.1 . . ? 
C14 C13 H13A 120.1 . . ? 
C15 C14 C13 116.8(7) . . ? 
C15 C14 C17 122.9(7) . . ? 
C13 C14 C17 120.3(7) . . ? 
C14 C15 C16 122.3(7) . . ? 
C14 C15 H15A 118.9 . . ? 
C16 C15 H15A 118.9 . . ? 
C15 C16 C11 123.5(7) . . ? 
C15 C16 S3 114.1(5) . . ? 
C11 C16 S3 122.2(5) . . ? 
C20 C17 C19 121(2) . . ? 
C20 C17 C14 107.3(10) . . ? 
C19 C17 C14 113.8(10) . . ? 
C19' C17 C14 109.0(15) . . ? 
C19' C17 C20' 107(2) . . ? 
C14 C17 C20' 115.5(17) . . ? 
C20 C17 C18 104.6(17) . . ? 
C19 C17 C18 103(2) . . ? 
C14 C17 C18 105.8(10) . . ? 
C19' C17 C18' 104(3) . . ? 
C14 C17 C18' 119.5(13) . . ? 
C20' C17 C18' 100(2) . . ? 
C17 C18 H18A 109.5 . . ? 
C17 C18 H18B 109.5 . . ? 
H18A C18 H18B 109.5 . . ? 
C17 C18 H18C 109.5 . . ? 
H18A C18 H18C 109.5 . . ? 
H18B C18 H18C 109.5 . . ? 
C17 C19 H19A 109.5 . . ? 
C17 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C17 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
C17 C20 H20A 109.5 . . ? 
C17 C20 H20B 109.5 . . ? 
H20A C20 H20B 109.5 . . ? 
C17 C20 H20C 109.5 . . ? 
H20A C20 H20C 109.5 . . ? 
H20B C20 H20C 109.5 . . ? 
C17 C18' H18D 109.5 . . ? 
C17 C18' H18E 109.5 . . ? 
H18D C18' H18E 109.5 . . ? 
C17 C18' H18F 109.5 . . ? 
H18D C18' H18F 109.5 . . ? 
H18E C18' H18F 109.5 . . ? 
C17 C19' H19D 109.5 . . ? 
C17 C19' H19E 109.5 . . ? 
H19D C19' H19E 109.5 . . ? 
C17 C19' H19F 109.5 . . ? 
H19D C19' H19F 109.5 . . ? 
H19E C19' H19F 109.5 . . ? 
C17 C20' H20D 109.5 . . ? 
C17 C20' H20E 109.5 . . ? 
H20D C20' H20E 109.5 . . ? 
C17 C20' H20F 109.5 . . ? 
H20D C20' H20F 109.5 . . ? 
H20E C20' H20F 109.5 . . ? 
O10 C21 C22 123.2(7) . . ? 
O10 C21 C26 123.5(6) . . ? 
C22 C21 C26 113.1(7) . . ? 
C23 C22 C21 123.2(7) . . ? 
C23 C22 S3 114.6(5) . . ? 
C21 C22 S3 122.2(6) . . ? 
C22 C23 C24 122.4(7) . . ? 
C22 C23 H23A 118.8 . . ? 
C24 C23 H23A 118.8 . . ? 
C23 C24 C25 117.7(7) . . ? 
C23 C24 C27 122.8(6) . . ? 
C25 C24 C27 119.3(7) . . ? 
C26 C25 C24 119.7(8) . . ? 
C26 C25 H25A 120.1 . . ? 
C24 C25 H25A 120.1 . . ? 
C25 C26 C21 123.5(7) . . ? 
C25 C26 S4 114.6(6) . . ? 
C21 C26 S4 121.9(5) . . ? 
C28 C27 C30 108.8(10) . . ? 
C28 C27 C29 108.6(9) . . ? 
C30 C27 C29 108.1(10) . . ? 
C28 C27 C24 108.8(8) . . ? 
C30 C27 C24 112.8(7) . . ? 
C29 C27 C24 109.7(7) . . ? 
C27 C28 H28A 109.5 . . ? 
C27 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C27 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
C27 C29 H29A 109.5 . . ? 
C27 C29 H29B 109.5 . . ? 
H29A C29 H29B 109.5 . . ? 
C27 C29 H29C 109.5 . . ? 
H29A C29 H29C 109.5 . . ? 
H29B C29 H29C 109.5 . . ? 
C27 C30 H30A 109.5 . . ? 
C27 C30 H30B 109.5 . . ? 
H30A C30 H30B 109.5 . . ? 
C27 C30 H30C 109.5 . . ? 
H30A C30 H30C 109.5 . . ? 
H30B C30 H30C 109.5 . . ? 
O13 C31 C36 125.1(8) . . ? 
O13 C31 C32 123.5(7) . . ? 
C36 C31 C32 111.3(8) . . ? 
C33 C32 C31 124.1(7) . . ? 
C33 C32 S4 114.8(6) . . ? 
C31 C32 S4 121.1(6) . . ? 
C32 C33 C34 121.0(8) . . ? 
C32 C33 H33A 119.5 . . ? 
C34 C33 H33A 119.5 . . ? 
C35 C34 C33 116.9(8) . . ? 
C35 C34 C37 122.9(8) . . ? 
C33 C34 C37 120.2(9) . . ? 
C34 C35 C36 120.8(8) . . ? 
C34 C35 H35A 119.6 . . ? 
C36 C35 H35A 119.6 . . ? 
C35 C36 C31 125.9(8) . . ? 
C35 C36 S1 115.2(6) . . ? 
C31 C36 S1 118.8(7) . . ? 
C39 C37 C40 106.4(10) . . ? 
C39 C37 C38 103.9(12) . . ? 
C40 C37 C38 105.9(12) . . ? 
C39 C37 C34 112.2(8) . . ? 
C40 C37 C34 116.5(9) . . ? 
C38 C37 C34 110.9(8) . . ? 
C37 C38 H38A 109.5 . . ? 
C37 C38 H38B 109.5 . . ? 
H38A C38 H38B 109.5 . . ? 
C37 C38 H38C 109.5 . . ? 
H38A C38 H38C 109.5 . . ? 
H38B C38 H38C 109.5 . . ? 
C37 C39 H39A 109.5 . . ? 
C37 C39 H39B 109.5 . . ? 
H39A C39 H39B 109.5 . . ? 
C37 C39 H39C 109.5 . . ? 
H39A C39 H39C 109.5 . . ? 
H39B C39 H39C 109.5 . . ? 
C37 C40 H40A 109.5 . . ? 
C37 C40 H40B 109.5 . . ? 
H40A C40 H40B 109.5 . . ? 
C37 C40 H40C 109.5 . . ? 
H40A C40 H40C 109.5 . . ? 
H40B C40 H40C 109.5 . . ? 
O14 C41 O15 128.9(10) . . ? 
O14 C41 C42 115.9(10) . . ? 
O15 C41 C42 115.2(11) . . ? 
C47 C42 C43 118.6(10) . . ? 
C47 C42 C41 120.6(11) . . ? 
C43 C42 C41 120.7(10) . . ? 
C42 C43 C44 121.5(12) . . ? 
C42 C43 H43A 119.2 . . ? 
C44 C43 H43A 119.2 . . ? 
C45 C44 C43 119.9(12) . . ? 
C45 C44 H44A 120.0 . . ? 
C43 C44 H44A 120.0 . . ? 
C44 C45 C46 118.4(10) . . ? 
C44 C45 C48 120.6(12) . . ? 
C46 C45 C48 120.9(12) . . ? 
C45 C46 C47 122.5(11) . . ? 
C45 C46 H46A 118.7 . . ? 
C47 C46 H46A 118.7 . . ? 
C42 C47 C46 119.0(12) . . ? 
C42 C47 H47A 120.5 . . ? 
C46 C47 H47A 120.5 . . ? 
N1 C48 C45 109.6(8) . . ? 
N1 C48 H48A 109.7 . . ? 
C45 C48 H48A 109.7 . . ? 
N1 C48 H48B 109.7 . . ? 
C45 C48 H48B 109.7 . . ? 
H48A C48 H48B 108.2 . . ? 
N1 C49 C50 117.7(13) . . ? 
N1 C49 H49A 121.2 . . ? 
C50 C49 H49A 121.2 . . ? 
C51 C50 C49 120.4(14) . . ? 
C51 C50 H50A 119.8 . . ? 
C49 C50 H50A 119.8 . . ? 
C52 C51 C50 118.3(10) . . ? 
C52 C51 C54 122.0(11) . . ? 
C50 C51 C54 119.6(12) . . ? 
C51 C52 C53 124.3(13) . . ? 
C51 C52 H52A 117.8 . . ? 
C53 C52 H52A 117.8 . . ? 
N1 C53 C52 117.0(12) . . ? 
N1 C53 H53A 121.5 . . ? 
C52 C53 H53A 121.5 . . ? 
O18 C54 O19 126.0(9) . . ? 
O18 C54 C51 119.3(11) . . ? 
O19 C54 C51 114.4(11) . . ? 
O16 C55 O17 125.2(11) . . ? 
O16 C55 C56 116.6(11) . . ? 
O17 C55 C56 118.2(10) . . ? 
C60 C56 C57 119.3(12) . . ? 
C60 C56 C55 120.7(12) . . ? 
C57 C56 C55 120.0(12) . . ? 
C56 C57 C58 119.9(12) . . ? 
C56 C57 H57A 120.1 . . ? 
C58 C57 H57A 120.1 . . ? 
N2 C58 C57 118.5(13) . . ? 
N2 C58 H58A 120.8 . . ? 
C57 C58 H58A 120.8 . . ? 
N2 C59 C60 119.9(12) . . ? 
N2 C59 H59A 120.0 . . ? 
C60 C59 H59A 120.0 . . ? 
C56 C60 C59 119.7(14) . . ? 
C56 C60 H60A 120.1 . . ? 
C59 C60 H60A 120.1 . . ? 
C62 C61 N2 110.2(8) . . ? 
C62 C61 H61A 109.6 . . ? 
N2 C61 H61A 109.6 . . ? 
C62 C61 H61B 109.6 . . ? 
N2 C61 H61B 109.6 . . ? 
H61A C61 H61B 108.1 . . ? 
C67 C62 C63 119.6(10) . . ? 
C67 C62 C61 121.9(12) . . ? 
C63 C62 C61 118.5(13) . . ? 
C64 C63 C62 117.9(15) . . ? 
C64 C63 H63A 121.1 . . ? 
C62 C63 H63A 121.1 . . ? 
C63 C64 C65 123.3(14) . . ? 
C63 C64 H64A 118.3 . . ? 
C65 C64 H64A 118.3 . . ? 
C66 C65 C64 118.4(10) . . ? 
C66 C65 C68 121.9(11) . . ? 
C64 C65 C68 119.7(10) . . ? 
C65 C66 C67 120.9(14) . . ? 
C65 C66 H66A 119.5 . . ? 
C67 C66 H66A 119.5 . . ? 
C62 C67 C66 119.8(12) . . ? 
C62 C67 H67A 120.1 . . ? 
C66 C67 H67A 120.1 . . ? 
O21 C68 O20 124.7(10) . . ? 
O21 C68 C65 122.0(11) . . ? 
O20 C68 C65 113.3(11) . . ? 
  
_refine_diff_density_max    1.041 
_refine_diff_density_min   -0.597 
_refine_diff_density_rms    0.101 

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.052  0.345  0.052      1440       249 ' '
   2  0.023  0.954  0.588        11         1 ' '
   3  0.040  0.285  0.392         8         1 ' '
   4  0.977  0.046  0.412        12         1 ' '
   5  0.960  0.715  0.608         9         1 ' '
_platon_squeeze_details
;
;
  
  
  
