#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:17:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179475 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/72/4337236.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4337236
loop_
_publ_author_name
'Sung, Simon'
'Holmes, Holly'
'Wainwright, Luke'
'Toscani, Anita'
'Stasiuk, Graeme J.'
'White, Andrew J. P.'
'Bell, Jimmy D.'
'Wilton-Ely, James D E T'
_publ_section_title
;
 Multimetallic Complexes and Functionalized Gold Nanoparticles Based on a
 Combination of d- and f-Elements.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1989
_journal_page_last               2005
_journal_paper_doi               10.1021/ic401936w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C54 H98 N8 Ni O12 S4'
_chemical_formula_sum            'C54 H98 N8 Ni O12 S4'
_chemical_formula_weight         1238.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.889(3)
_cell_angle_beta                 94.522(3)
_cell_angle_gamma                104.051(3)
_cell_formula_units_Z            1
_cell_length_a                   11.2673(5)
_cell_length_b                   12.2807(5)
_cell_length_c                   13.3887(4)
_cell_measurement_reflns_used    6159
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.9515
_cell_measurement_theta_min      2.9633
_cell_volume                     1637.83(12)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18374
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         33.03
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         10763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0624P)²+0.2093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                8104
_reflns_number_total             10763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401936w_si_002.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ni Ni 0.0000 0.5000 1.0000 0.02755(8) Uani 1 2 d S
S1 S 0.18316(4) 0.61145(4) 0.99632(3) 0.03416(10) Uani 1 1 d .
C2 C 0.12843(14) 0.56030(13) 0.85838(12) 0.0248(3) Uani 1 1 d .
S3 S -0.02254(4) 0.46490(4) 0.82466(3) 0.02928(9) Uani 1 1 d .
N4 N 0.19198(12) 0.58953(11) 0.78933(10) 0.0245(2) Uani 1 1 d .
C5 C 0.32131(14) 0.67140(14) 0.82684(14) 0.0289(3) Uani 1 1 d .
H5A H 0.3668 0.6521 0.7652 0.035 Uiso 1 1 calc R
H5B H 0.3636 0.6560 0.8857 0.035 Uiso 1 1 calc R
C6 C 0.32671(17) 0.80603(14) 0.86947(13) 0.0325(3) Uani 1 1 d .
H6A H 0.2754 0.8240 0.9269 0.039 Uiso 1 1 calc R
H6B H 0.4137 0.8574 0.9031 0.039 Uiso 1 1 calc R
N7 N 0.28141(12) 0.83758(11) 0.78165(11) 0.0274(3) Uani 1 1 d .
C8 C 0.37434(16) 0.86836(15) 0.71837(14) 0.0322(3) Uani 1 1 d .
H8A H 0.4494 0.8465 0.7375 0.039 Uiso 1 1 calc R
H8B H 0.3990 0.9581 0.7390 0.039 Uiso 1 1 calc R
C9 C 0.32700(16) 0.80236(14) 0.59530(13) 0.0290(3) Uani 1 1 d .
H9A H 0.2415 0.8063 0.5782 0.035 Uiso 1 1 calc R
H9B H 0.3807 0.8448 0.5578 0.035 Uiso 1 1 calc R
N10 N 0.32616(12) 0.67337(11) 0.55347(10) 0.0240(2) Uani 1 1 d .
C11 C 0.22849(14) 0.59345(14) 0.45636(12) 0.0268(3) Uani 1 1 d .
H11A H 0.2511 0.6129 0.3937 0.032 Uiso 1 1 calc R
H11B H 0.1495 0.6128 0.4703 0.032 Uiso 1 1 calc R
C12 C 0.20620(15) 0.45576(14) 0.42390(13) 0.0294(3) Uani 1 1 d .
H12A H 0.1684 0.4116 0.3451 0.035 Uiso 1 1 calc R
H12B H 0.2876 0.4403 0.4340 0.035 Uiso 1 1 calc R
N13 N 0.12586(12) 0.40528(11) 0.48613(11) 0.0262(3) Uani 1 1 d .
C14 C 0.17986(15) 0.44041(14) 0.60038(13) 0.0272(3) Uani 1 1 d .
H14A H 0.2719 0.4662 0.6108 0.033 Uiso 1 1 calc R
H14B H 0.1537 0.3695 0.6204 0.033 Uiso 1 1 calc R
C15 C 0.13596(14) 0.54588(13) 0.67328(11) 0.0233(3) Uani 1 1 d .
H15A H 0.1583 0.6146 0.6498 0.028 Uiso 1 1 calc R
H15B H 0.0441 0.5183 0.6644 0.028 Uiso 1 1 calc R
C16 C 0.20760(16) 0.92137(15) 0.81425(15) 0.0347(4) Uani 1 1 d .
H16A H 0.1329 0.8813 0.8360 0.042 Uiso 1 1 calc R
H16B H 0.1785 0.9355 0.7496 0.042 Uiso 1 1 calc R
C17 C 0.27297(17) 1.04662(15) 0.90841(15) 0.0346(4) Uani 1 1 d .
O17 O 0.38310(13) 1.09540(12) 0.93131(12) 0.0504(4) Uani 1 1 d .
O18 O 0.18692(13) 1.09147(11) 0.95782(11) 0.0415(3) Uani 1 1 d .
C19 C 0.2184(2) 1.21655(17) 1.04637(16) 0.0470(5) Uani 1 1 d .
C20 C 0.0928(3) 1.2202(3) 1.0780(3) 0.0869(11) Uani 1 1 d .
H20A H 0.0652 1.1593 1.1087 0.130 Uiso 1 1 calc R
H20B H 0.0320 1.2013 1.0130 0.130 Uiso 1 1 calc R
H20C H 0.1000 1.3022 1.1329 0.130 Uiso 1 1 calc R
C21 C 0.3114(2) 1.2317(2) 1.14222(17) 0.0545(5) Uani 1 1 d .
H21A H 0.2769 1.1704 1.1708 0.082 Uiso 1 1 calc R
H21B H 0.3285 1.3143 1.2000 0.082 Uiso 1 1 calc R
H21C H 0.3889 1.2202 1.1178 0.082 Uiso 1 1 calc R
C22 C 0.2667(4) 1.3085(2) 0.9984(2) 0.0835(11) Uani 1 1 d .
H22A H 0.2042 1.2956 0.9366 0.125 Uiso 1 1 calc R
H22B H 0.3438 1.2976 0.9727 0.125 Uiso 1 1 calc R
H22C H 0.2834 1.3919 1.0546 0.125 Uiso 1 1 calc R
C23 C 0.44938(15) 0.65743(16) 0.53933(13) 0.0294(3) Uani 1 1 d .
H23A H 0.4533 0.5830 0.5505 0.035 Uiso 1 1 calc R
H23B H 0.5125 0.7283 0.5978 0.035 Uiso 1 1 calc R
C24 C 0.48593(15) 0.64571(15) 0.42938(14) 0.0305(3) Uani 1 1 d .
O24 O 0.52566(14) 0.56502(14) 0.37508(11) 0.0468(3) Uani 1 1 d .
O25 O 0.46795(12) 0.73438(11) 0.40154(11) 0.0378(3) Uani 1 1 d .
C26 C 0.49173(18) 0.73801(18) 0.29541(15) 0.0392(4) Uani 1 1 d .
C27 C 0.4314(3) 0.8343(2) 0.2881(2) 0.0714(8) Uani 1 1 d .
H27A H 0.4737 0.9137 0.3488 0.107 Uiso 1 1 calc R
H27B H 0.3432 0.8094 0.2928 0.107 Uiso 1 1 calc R
H27C H 0.4385 0.8416 0.2183 0.107 Uiso 1 1 calc R
C28 C 0.6295(2) 0.7765(3) 0.2995(2) 0.0705(8) Uani 1 1 d .
H28A H 0.6644 0.7122 0.3035 0.106 Uiso 1 1 calc R
H28B H 0.6686 0.8530 0.3644 0.106 Uiso 1 1 calc R
H28C H 0.6458 0.7896 0.2334 0.106 Uiso 1 1 calc R
C29 C 0.4250(2) 0.6181(2) 0.20078(18) 0.0583(6) Uani 1 1 d .
H29A H 0.4619 0.5545 0.2036 0.087 Uiso 1 1 calc R
H29B H 0.4329 0.6273 0.1317 0.087 Uiso 1 1 calc R
H29C H 0.3367 0.5944 0.2053 0.087 Uiso 1 1 calc R
C30 C 0.05689(14) 0.27761(14) 0.42861(15) 0.0309(3) Uani 1 1 d .
H30A H 0.0112 0.2666 0.3576 0.037 Uiso 1 1 calc R
H30B H -0.0061 0.2574 0.4715 0.037 Uiso 1 1 calc R
C31 C 0.13027(15) 0.18402(14) 0.40543(14) 0.0302(3) Uani 1 1 d .
O31 O 0.24119(12) 0.20723(11) 0.41921(12) 0.0424(3) Uani 1 1 d .
O32 O 0.04824(12) 0.07185(10) 0.36697(11) 0.0383(3) Uani 1 1 d .
C33 C 0.08648(19) -0.04233(15) 0.32732(17) 0.0403(4) Uani 1 1 d .
C34 C 0.1493(3) -0.0486(2) 0.23142(18) 0.0572(6) Uani 1 1 d .
H34A H 0.2291 0.0161 0.2563 0.086 Uiso 1 1 calc R
H34B H 0.0959 -0.0371 0.1770 0.086 Uiso 1 1 calc R
H34C H 0.1637 -0.1290 0.1983 0.086 Uiso 1 1 calc R
C35 C -0.0380(2) -0.14034(19) 0.2944(3) 0.0699(8) Uani 1 1 d .
H35A H -0.0897 -0.1360 0.2344 0.105 Uiso 1 1 calc R
H35B H -0.0801 -0.1269 0.3573 0.105 Uiso 1 1 calc R
H35C H -0.0245 -0.2215 0.2701 0.105 Uiso 1 1 calc R
C36 C 0.1668(2) -0.0480(2) 0.41959(19) 0.0515(5) Uani 1 1 d .
H36A H 0.2472 0.0153 0.4402 0.077 Uiso 1 1 calc R
H36B H 0.1802 -0.1291 0.3958 0.077 Uiso 1 1 calc R
H36C H 0.1251 -0.0339 0.4829 0.077 Uiso 1 1 calc R
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'
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
S1 Ni S1 180.0 . 2_567
S1 Ni S3 79.621(15) . .
S1 Ni S3 100.379(15) 2_567 .
S1 Ni S3 100.379(15) . 2_567
S1 Ni S3 79.621(15) 2_567 2_567
S3 Ni S3 180.000(1) . 2_567
C2 S1 Ni 85.55(5) . .
N4 C2 S1 124.98(12) . .
N4 C2 S3 125.31(12) . .
S1 C2 S3 109.71(9) . .
C2 S3 Ni 85.11(5) . .
C2 N4 C15 121.40(13) . .
C2 N4 C5 120.87(13) . .
C15 N4 C5 117.69(13) . .
N4 C5 C6 112.17(13) . .
N7 C6 C5 111.38(13) . .
C16 N7 C6 113.62(14) . .
C16 N7 C8 114.19(14) . .
C6 N7 C8 115.11(14) . .
N7 C8 C9 112.80(13) . .
N10 C9 C8 112.05(14) . .
C23 N10 C9 113.13(12) . .
C23 N10 C11 113.21(12) . .
C9 N10 C11 113.06(13) . .
N10 C11 C12 114.90(13) . .
N13 C12 C11 114.18(12) . .
C30 N13 C12 114.70(13) . .
C30 N13 C14 114.36(13) . .
C12 N13 C14 115.93(12) . .
N13 C14 C15 109.14(12) . .
N4 C15 C14 111.80(12) . .
N7 C16 C17 116.01(15) . .
O17 C17 O18 126.47(16) . .
O17 C17 C16 124.95(16) . .
O18 C17 C16 108.57(15) . .
C17 O18 C19 122.14(15) . .
O18 C19 C22 108.23(17) . .
O18 C19 C21 111.43(17) . .
C22 C19 C21 111.9(2) . .
O18 C19 C20 101.56(18) . .
C22 C19 C20 112.3(2) . .
C21 C19 C20 110.9(2) . .
N10 C23 C24 116.50(13) . .
O24 C24 O25 124.68(16) . .
O24 C24 C23 123.30(16) . .
O25 C24 C23 112.01(14) . .
C24 O25 C26 121.35(14) . .
O25 C26 C28 109.28(16) . .
O25 C26 C29 111.63(15) . .
C28 C26 C29 113.0(2) . .
O25 C26 C27 102.58(17) . .
C28 C26 C27 112.1(2) . .
C29 C26 C27 107.8(2) . .
N13 C30 C31 117.53(13) . .
O31 C31 O32 126.26(15) . .
O31 C31 C30 125.86(14) . .
O32 C31 C30 107.88(13) . .
C31 O32 C33 122.62(14) . .
O32 C33 C34 109.12(16) . .
O32 C33 C36 110.26(16) . .
C34 C33 C36 113.12(19) . .
O32 C33 C35 101.62(16) . .
C34 C33 C35 112.2(2) . .
C36 C33 C35 109.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni S1 2.1976(4) .
Ni S1 2.1976(4) 2_567
Ni S3 2.2045(4) .
Ni S3 2.2045(4) 2_567
S1 C2 1.7184(16) .
C2 N4 1.313(2) .
C2 S3 1.7282(16) .
N4 C15 1.4696(19) .
N4 C5 1.4775(19) .
C5 C6 1.518(2) .
C6 N7 1.461(2) .
N7 C16 1.442(2) .
N7 C8 1.464(2) .
C8 C9 1.521(2) .
C9 N10 1.4675(19) .
N10 C23 1.4654(19) .
N10 C11 1.4708(19) .
C11 C12 1.530(2) .
C12 N13 1.459(2) .
N13 C30 1.4383(19) .
N13 C14 1.459(2) .
C14 C15 1.523(2) .
C16 C17 1.535(2) .
C17 O17 1.198(2) .
C17 O18 1.330(2) .
O18 C19 1.484(2) .
C19 C22 1.510(3) .
C19 C21 1.515(3) .
C19 C20 1.515(3) .
C23 C24 1.524(2) .
C24 O24 1.200(2) .
C24 O25 1.328(2) .
O25 C26 1.481(2) .
C26 C28 1.499(3) .
C26 C29 1.503(3) .
C26 C27 1.529(3) .
C30 C31 1.529(2) .
C31 O31 1.195(2) .
C31 O32 1.3397(19) .
O32 C33 1.486(2) .
C33 C34 1.500(3) .
C33 C36 1.506(3) .
C33 C35 1.515(3) .
