#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:57:29 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/22/7042201.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_7042201
loop_
_publ_author_name
'Yang, Lu'
'Zhao, Liang'
'Zhou, Zhen'
'He, Cheng'
'Sun, Hui'
'Duan, Chunying'
_publ_section_title
;
 A thiourea-functionalized metal-organic macrocycle for the catalysis of
 Michael additions and prominent size-selective effect.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4086
_journal_page_last               4092
_journal_paper_doi               10.1039/c6dt04299f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C128 H149 N40 Ni4 O24 S12.5'
_chemical_formula_weight         3267.45
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-02-13 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   31.3107(19)
_cell_length_b                   31.3107(19)
_cell_length_c                   145.863(18)
_cell_measurement_reflns_used    34271
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.492
_cell_measurement_theta_min      2.1955
_cell_volume                     123840(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1829
_diffrn_reflns_av_unetI/netI     0.4553
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       170
_diffrn_reflns_limit_l_min       -172
_diffrn_reflns_number            180269
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.051
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_correction_T_min  0.8944
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    0.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             30618
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         24237
_refine_ls_number_restraints     788
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.2916
_refine_ls_R_factor_gt           0.1110
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0840P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2549
_refine_ls_wR_factor_ref         0.2867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5210
_reflns_number_total             24237
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04299f2.cif
_cod_data_source_block           Ni_SPT
_cod_depositor_comments
'Adding full bibliography for 7042200--7042201.cif.'
_cod_original_cell_volume        123840(21)
_cod_original_formula_sum        'C128 H149 N40 Ni4 O24 S12.50'
_cod_database_code               7042201
_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.
;
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.923
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Ni1 Ni 0.50551(5) 0.30729(5) 0.62630(2) 0.0555(4) Uani 1 1 d . U .
Ni2 Ni 0.35649(5) 0.41924(5) 0.53776(2) 0.0727(5) Uani 1 1 d . U .
S1 S 0.48673(9) 0.25039(10) 0.61399(2) 0.0680(9) Uani 1 1 d . U .
S2 S 0.23033(13) 0.17608(15) 0.58356(3) 0.1026(12) Uani 1 1 d . U .
S3 S 0.33481(10) 0.36210(10) 0.55018(2) 0.0701(9) Uani 1 1 d . U .
S4 S 0.32236(10) 0.35560(10) 0.52651(2) 0.0763(9) Uani 1 1 d . U .
S5 S 0.52984(12) 0.32468(12) 0.49427(2) 0.0684(9) Uani 1 1 d . U .
S6 S 0.57974(9) 0.13825(9) 0.52898(2) 0.0510(7) Uani 1 1 d . U .
N1 N 0.5010(3) 0.3599(3) 0.63459(5) 0.052(2) Uani 1 1 d . U .
N2 N 0.4438(2) 0.3044(3) 0.62166(5) 0.0421(19) Uani 1 1 d . U .
N3 N 0.4151(3) 0.2750(3) 0.61512(5) 0.060(2) Uani 1 1 d . U .
N4 N 0.4072(3) 0.2163(3) 0.60410(5) 0.086(3) Uani 1 1 d . U .
H4 H 0.4194 0.1979 0.6022 0.103 Uiso 1 1 calc R U .
N5 N 0.2626(3) 0.3470(3) 0.56166(6) 0.098(3) Uani 1 1 d . U .
H5 H 0.2454 0.3598 0.5639 0.117 Uiso 1 1 calc R U .
N6 N 0.2737(3) 0.3993(3) 0.55025(6) 0.085(3) Uani 1 1 d . U .
H6 H 0.2489 0.4019 0.5524 0.102 Uiso 0.5 1 calc R U P
N7 N 0.3001(3) 0.4233(3) 0.54295(6) 0.078(3) Uani 1 1 d . U .
N8 N 0.3541(3) 0.4696(3) 0.52903(6) 0.079(3) Uani 1 1 d . U .
N9 N 0.4100(3) 0.4780(3) 0.54585(5) 0.067(2) Uani 1 1 d . U .
N10 N 0.4174(3) 0.4255(3) 0.53222(5) 0.053(2) Uani 1 1 d . U .
N11 N 0.4223(3) 0.4025(3) 0.52512(5) 0.055(2) Uani 1 1 d . U .
N12 N 0.3783(3) 0.3411(3) 0.51462(5) 0.069(2) Uani 1 1 d . U .
H12 H 0.3485 0.3210 0.5125 0.082 Uiso 1 1 calc R U .
N13 N 0.5608(2) 0.1895(3) 0.51758(4) 0.046(2) Uani 1 1 d . U .
H13 H 0.5400 0.1592 0.5158 0.055 Uiso 1 1 calc R U .
N14 N 0.6231(3) 0.2368(3) 0.52772(4) 0.0417(19) Uani 1 1 d . U .
N15 N 0.6488(3) 0.2335(3) 0.53490(5) 0.051(2) Uani 1 1 d . U .
O1 O 0.1932(3) 0.1685(3) 0.58970(6) 0.118(3) Uani 1 1 d . U .
O2 O 0.2205(3) 0.1368(3) 0.57714(6) 0.130(3) Uani 1 1 d . U .
O3 O 0.5076(3) 0.2979(3) 0.48572(4) 0.091(2) Uani 1 1 d . U .
O4 O 0.5745(2) 0.3712(2) 0.49380(4) 0.0679(19) Uani 1 1 d . U .
N16 N 0.6993(3) 0.2257(3) 0.54785(5) 0.060(2) Uani 1 1 d . U .
C1 C 0.5294(3) 0.3870(3) 0.64101(6) 0.059(3) Uani 1 1 d . U .
H1 H 0.5571 0.3834 0.6424 0.071 Uiso 1 1 calc R U .
C2 C 0.5241(4) 0.4219(4) 0.64636(7) 0.068(3) Uani 1 1 d . U .
H2 H 0.5462 0.4407 0.6511 0.081 Uiso 1 1 calc R U .
C3 C 0.4834(4) 0.4259(4) 0.64394(7) 0.070(3) Uani 1 1 d . U .
H3 H 0.4770 0.4489 0.6470 0.084 Uiso 1 1 calc R U .
C4 C 0.4537(4) 0.3972(4) 0.63738(6) 0.060(3) Uani 1 1 d . U .
H4A H 0.4259 0.4003 0.6358 0.072 Uiso 1 1 calc R U .
C5 C 0.4611(4) 0.3633(4) 0.63281(6) 0.051(2) Uani 1 1 d . U .
C6 C 0.4303(3) 0.3320(3) 0.62554(6) 0.041(2) Uani 1 1 d . U .
H6A H 0.4011 0.3320 0.6237 0.049 Uiso 1 1 calc R U .
C7 C 0.4328(4) 0.2488(4) 0.61125(6) 0.054(3) Uani 1 1 d . U .
C8 C 0.3654(4) 0.2092(4) 0.59960(7) 0.062(3) Uani 1 1 d . U .
C9 C 0.3412(4) 0.2340(4) 0.60130(6) 0.072(3) Uani 1 1 d . U .
H9 H 0.3528 0.2589 0.6059 0.086 Uiso 1 1 calc R U .
C10 C 0.2989(4) 0.2229(4) 0.59624(7) 0.082(3) Uani 1 1 d . U .
H10 H 0.2803 0.2384 0.5977 0.098 Uiso 1 1 calc R U .
C11 C 0.2850(4) 0.1912(4) 0.58952(7) 0.068(3) Uani 1 1 d . U .
C12 C 0.3074(5) 0.1680(5) 0.58767(8) 0.113(5) Uani 1 1 d . U .
H12A H 0.2972 0.1468 0.5825 0.136 Uiso 1 1 calc R U .
C13 C 0.3489(4) 0.1727(5) 0.59327(7) 0.109(4) Uani 1 1 d . U .
H13A H 0.3628 0.1521 0.5925 0.131 Uiso 1 1 calc R U .
C14 C 0.2400(4) 0.2285(4) 0.57734(8) 0.093(3) Uani 1 1 d D U .
C15 C 0.2205(6) 0.2582(6) 0.57893(10) 0.175(7) Uani 1 1 d D U .
H15 H 0.1981 0.2495 0.5839 0.210 Uiso 1 1 calc R U .
C16 C 0.2299(5) 0.2976(5) 0.57420(9) 0.165(7) Uani 1 1 d . U .
H16 H 0.2179 0.3188 0.5759 0.198 Uiso 1 1 calc R U .
C17 C 0.2574(4) 0.3055(5) 0.56684(9) 0.092(4) Uani 1 1 d . U .
C18 C 0.2765(6) 0.2814(6) 0.56439(11) 0.191(8) Uani 1 1 d . U .
H18 H 0.2969 0.2907 0.5591 0.229 Uiso 1 1 calc R U .
C19 C 0.2684(6) 0.2419(7) 0.56928(11) 0.209(9) Uani 1 1 d D U .
H19 H 0.2821 0.2225 0.5673 0.251 Uiso 1 1 calc R U .
C20 C 0.2894(4) 0.3709(4) 0.55383(7) 0.084(3) Uani 1 1 d . U .
C21 C 0.2877(4) 0.4524(4) 0.53940(7) 0.090(4) Uani 1 1 d . U .
H21 H 0.2613 0.4562 0.5416 0.108 Uiso 1 1 calc R U .
C22 C 0.3178(4) 0.4793(4) 0.53159(7) 0.074(3) Uani 1 1 d . U .
C23 C 0.3100(4) 0.5134(4) 0.52621(7) 0.090(3) Uani 1 1 d . U .
H23 H 0.2845 0.5201 0.5278 0.108 Uiso 1 1 calc R U .
C24 C 0.3391(4) 0.5359(4) 0.51885(7) 0.090(4) Uani 1 1 d . U .
H24 H 0.3340 0.5579 0.5152 0.108 Uiso 1 1 calc R U .
C25 C 0.3796(4) 0.5251(4) 0.51671(7) 0.086(4) Uani 1 1 d . U .
H25 H 0.4026 0.5427 0.5120 0.103 Uiso 1 1 calc R U .
C26 C 0.3831(4) 0.4911(4) 0.52140(7) 0.082(3) Uani 1 1 d . U .
H26 H 0.4060 0.4813 0.5195 0.098 Uiso 1 1 calc R U .
C27 C 0.4020(4) 0.5024(4) 0.55231(7) 0.085(3) Uani 1 1 d . U .
H27 H 0.3693 0.4943 0.5538 0.102 Uiso 1 1 calc R U .
C28 C 0.4418(5) 0.5399(4) 0.55683(8) 0.093(4) Uani 1 1 d . U .
H28 H 0.4355 0.5564 0.5616 0.111 Uiso 1 1 calc R U .
C29 C 0.4899(5) 0.5547(5) 0.55478(8) 0.111(4) Uani 1 1 d . U .
H29 H 0.5170 0.5813 0.5578 0.133 Uiso 1 1 calc R U .
C30 C 0.4957(4) 0.5264(4) 0.54762(7) 0.088(4) Uani 1 1 d . U .
H30 H 0.5278 0.5343 0.5457 0.105 Uiso 1 1 calc R U .
C31 C 0.4553(4) 0.4885(4) 0.54363(7) 0.069(3) Uani 1 1 d . U .
C32 C 0.4581(4) 0.4589(3) 0.53611(6) 0.061(3) Uani 1 1 d . U .
H32 H 0.4891 0.4640 0.5341 0.073 Uiso 1 1 calc R U .
C33 C 0.3798(4) 0.3693(4) 0.52207(6) 0.051(2) Uani 1 1 d . U .
C34 C 0.4162(4) 0.3393(4) 0.50997(7) 0.059(3) Uani 1 1 d . U .
C35 C 0.4648(3) 0.3679(3) 0.51195(6) 0.055(3) Uani 1 1 d . U .
H35 H 0.4748 0.3907 0.5169 0.067 Uiso 1 1 calc R U .
C36 C 0.4990(4) 0.3642(3) 0.50700(6) 0.048(2) Uani 1 1 d . U .
H36 H 0.5331 0.3841 0.5084 0.058 Uiso 1 1 calc R U .
C37 C 0.4843(4) 0.3318(4) 0.49995(6) 0.055(2) Uani 1 1 d . U .
C38 C 0.4355(4) 0.3021(4) 0.49753(7) 0.067(3) Uani 1 1 d . U .
H38 H 0.4257 0.2790 0.4926 0.081 Uiso 1 1 calc R U .
C39 C 0.4015(4) 0.3081(4) 0.50272(7) 0.070(3) Uani 1 1 d . U .
H39 H 0.3675 0.2900 0.5012 0.084 Uiso 1 1 calc R U .
C40 C 0.5401(4) 0.2855(4) 0.50136(6) 0.051(2) Uani 1 1 d . U .
C41 C 0.5764(3) 0.3055(3) 0.50780(5) 0.042(2) Uani 1 1 d . U .
H41 H 0.5958 0.3402 0.5085 0.051 Uiso 1 1 calc R U .
C42 C 0.5844(3) 0.2737(3) 0.51327(5) 0.045(2) Uani 1 1 d . U .
H42 H 0.6102 0.2876 0.5177 0.053 Uiso 1 1 calc R U .
C43 C 0.5577(3) 0.2245(3) 0.51267(6) 0.041(2) Uani 1 1 d . U .
C44 C 0.5193(3) 0.2056(4) 0.50603(6) 0.064(3) Uani 1 1 d . U .
H44 H 0.4987 0.1709 0.5054 0.076 Uiso 1 1 calc R U .
C45 C 0.5112(4) 0.2375(4) 0.50033(6) 0.060(3) Uani 1 1 d . U .
H45 H 0.4856 0.2246 0.4959 0.072 Uiso 1 1 calc R U .
C46 C 0.5892(3) 0.1918(3) 0.52456(6) 0.040(2) Uani 1 1 d . U .
C47 C 0.6869(3) 0.2749(3) 0.53796(6) 0.051(3) Uani 1 1 d . U .
H47 H 0.6959 0.3060 0.5353 0.061 Uiso 1 1 calc R U .
C48 C 0.7133(4) 0.2704(4) 0.54531(6) 0.054(3) Uani 1 1 d . U .
C49 C 0.7514(4) 0.3096(4) 0.54902(7) 0.086(3) Uani 1 1 d . U .
H49 H 0.7605 0.3417 0.5469 0.104 Uiso 1 1 calc R U .
C50 C 0.7791(5) 0.3032(5) 0.55634(9) 0.125(5) Uani 1 1 d . U .
H50 H 0.8074 0.3306 0.5589 0.150 Uiso 1 1 calc R U .
C51 C 0.7632(5) 0.2569(4) 0.55931(8) 0.116(5) Uani 1 1 d . U .
H51 H 0.7783 0.2506 0.5644 0.139 Uiso 1 1 calc R U .
C52 C 0.7235(4) 0.2185(4) 0.55466(7) 0.082(3) Uani 1 1 d . U .
H52 H 0.7132 0.1855 0.5564 0.099 Uiso 1 1 calc R U .
S7 S 0.6667 0.3333 0.47868(19) 0.371(10) Uiso 0.75 3 d DS U P
O8 O 0.6231(6) 0.3320(6) 0.47446(10) 0.245(8) Uiso 0.75 1 d D U P
O9 O 0.6667 0.3333 0.48878(15) 0.136(7) Uiso 0.75 3 d S U P
O102 O 0.5956(3) 0.4973(2) 0.50907(5) 0.092(2) Uiso 1 1 d . . .
N102 N 0.5495(4) 0.5341(4) 0.50861(8) 0.133(4) Uiso 1 1 d . . .
C104 C 0.5614(4) 0.5026(4) 0.51200(8) 0.100(4) Uiso 1 1 d . . .
H104 H 0.5426 0.4827 0.5170 0.120 Uiso 1 1 calc R U .
C105 C 0.5161(5) 0.5458(5) 0.51335(10) 0.185(7) Uiso 1 1 d . . .
H10A H 0.5118 0.5699 0.5098 0.278 Uiso 1 1 calc R U .
H10B H 0.4841 0.5157 0.5141 0.278 Uiso 1 1 calc R U .
H10C H 0.5297 0.5597 0.5194 0.278 Uiso 1 1 calc R U .
C106 C 0.5783(5) 0.5635(5) 0.50026(10) 0.160(6) Uiso 1 1 d . . .
H10D H 0.5663 0.5856 0.4984 0.240 Uiso 1 1 calc R U .
H10E H 0.6134 0.5830 0.5018 0.240 Uiso 1 1 calc R U .
H10F H 0.5738 0.5408 0.4952 0.240 Uiso 1 1 calc R U .
C101 C 0.1908(8) 0.3545(7) 0.49962(14) 0.247(9) Uiso 1 1 d . . .
H101 H 0.1563 0.3397 0.5007 0.296 Uiso 1 1 calc R U .
N101 N 0.2399(6) 0.3839(5) 0.50633(10) 0.194(6) Uiso 1 1 d . . .
O101 O 0.2205(5) 0.3600(5) 0.49158(10) 0.256(6) Uiso 1 1 d . . .
C102 C 0.2910(5) 0.3962(5) 0.50312(10) 0.173(6) Uiso 1 1 d . . .
H10G H 0.2903 0.3902 0.4965 0.259 Uiso 1 1 calc R U .
H10H H 0.3146 0.4309 0.5044 0.259 Uiso 1 1 calc R U .
H10I H 0.3011 0.3753 0.5064 0.259 Uiso 1 1 calc R U .
C103 C 0.2203(6) 0.3870(6) 0.51651(11) 0.194(7) Uiso 1 1 d . . .
H10J H 0.1852 0.3764 0.5162 0.291 Uiso 1 1 calc R U .
H10K H 0.2253 0.3654 0.5207 0.291 Uiso 1 1 calc R U .
H10L H 0.2388 0.4210 0.5187 0.291 Uiso 1 1 calc R U .
O103 O 0.5874(4) 0.5593(4) 0.53177(7) 0.172(4) Uiso 1 1 d . . .
N103 N 0.6594(6) 0.5474(6) 0.53268(11) 0.197(6) Uiso 1 1 d . . .
C107 C 0.6141(7) 0.5400(6) 0.53587(12) 0.187(7) Uiso 1 1 d . . .
H107 H 0.6006 0.5203 0.5412 0.224 Uiso 1 1 calc R U .
C108 C 0.6867(7) 0.5276(7) 0.53570(12) 0.241(9) Uiso 1 1 d . . .
H10M H 0.7168 0.5404 0.5320 0.362 Uiso 1 1 calc R U .
H10N H 0.6955 0.5366 0.5421 0.362 Uiso 1 1 calc R U .
H10O H 0.6675 0.4917 0.5351 0.362 Uiso 1 1 calc R U .
C109 C 0.6823(7) 0.5812(7) 0.52466(14) 0.262(10) Uiso 1 1 d . . .
H10P H 0.7137 0.5832 0.5231 0.393 Uiso 1 1 calc R U .
H10Q H 0.6600 0.5684 0.5194 0.393 Uiso 1 1 calc R U .
H10R H 0.6881 0.6142 0.5262 0.393 Uiso 1 1 calc R U .
C110 C 0.3914(8) 0.2948(7) 0.57360(16) 0.110(8) Uiso 0.5 1 d D . P
H110 H 0.3845 0.3129 0.5780 0.132 Uiso 0.5 1 calc R U P
C111 C 0.3944(10) 0.2237(8) 0.57088(18) 0.169(13) Uiso 0.5 1 d D . P
H11A H 0.3924 0.2269 0.5642 0.254 Uiso 0.5 1 calc R U P
H11B H 0.3612 0.2034 0.5734 0.254 Uiso 0.5 1 calc R U P
H11C H 0.4142 0.2082 0.5722 0.254 Uiso 0.5 1 calc R U P
C112 C 0.4523(13) 0.2833(14) 0.5796(3) 0.37(3) Uiso 0.5 1 d D . P
H11D H 0.4604 0.3165 0.5815 0.552 Uiso 0.5 1 calc R U P
H11E H 0.4457 0.2623 0.5850 0.552 Uiso 0.5 1 calc R U P
H11F H 0.4801 0.2851 0.5762 0.552 Uiso 0.5 1 calc R U P
N104 N 0.4138(7) 0.2648(7) 0.57441(13) 0.108(7) Uiso 0.5 1 d D . P
O104 O 0.3826(10) 0.2882(10) 0.56357(17) 0.264(12) Uiso 0.5 1 d D . P
N105 N 0.3258(11) 0.5612(12) 0.5590(2) 0.175(10) Uiso 0.5 1 d . . P
C113 C 0.3652(13) 0.5974(12) 0.5652(2) 0.153(12) Uiso 0.5 1 d . . P
H113 H 0.3489 0.5958 0.5708 0.184 Uiso 0.5 1 calc R U P
C114 C 0.2854(10) 0.5210(10) 0.56101(18) 0.137(11) Uiso 0.5 1 d . . P
H11G H 0.2846 0.5143 0.5676 0.206 Uiso 0.5 1 calc R U P
H11H H 0.2570 0.5248 0.5594 0.206 Uiso 0.5 1 calc R U P
H11I H 0.2839 0.4935 0.5575 0.206 Uiso 0.5 1 calc R U P
C115 C 0.3444(11) 0.5860(11) 0.5512(2) 0.178(13) Uiso 0.5 1 d . . P
H11J H 0.3764 0.6154 0.5524 0.266 Uiso 0.5 1 calc R U P
H11K H 0.3486 0.5648 0.5468 0.266 Uiso 0.5 1 calc R U P
H11L H 0.3217 0.5960 0.5487 0.266 Uiso 0.5 1 calc R U P
O105 O 0.4130(9) 0.6314(8) 0.56667(14) 0.179(8) Uiso 0.5 1 d . . P
O1W O 0.1996(4) 0.3831(4) 0.56968(7) 0.213(5) Uani 1 1 d . . .
O2W O 0.2794(4) 0.2731(4) 0.50672(7) 0.207(5) Uani 1 1 d . . .
O3W O 0.6253(4) 0.5233(4) 0.56863(9) 0.234(6) Uani 1 1 d . . .
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
N15 Ni1 N2 174.0(3) 16_545 .
N15 Ni1 N16 78.1(3) 16_545 16_545
N2 Ni1 N16 101.3(3) . 16_545
N15 Ni1 N1 96.2(3) 16_545 .
N2 Ni1 N1 77.8(3) . .
N16 Ni1 N1 87.2(3) 16_545 .
N15 Ni1 S6 80.5(2) 16_545 16_545
N2 Ni1 S6 99.68(19) . 16_545
N16 Ni1 S6 158.5(2) 16_545 16_545
N1 Ni1 S6 92.8(2) . 16_545
N15 Ni1 S1 105.2(2) 16_545 .
N2 Ni1 S1 80.8(2) . .
N16 Ni1 S1 93.1(2) 16_545 .
N1 Ni1 S1 158.2(2) . .
S6 Ni1 S1 94.78(10) 16_545 .
N7 Ni2 N10 171.7(4) . .
N7 Ni2 N8 79.2(4) . .
N10 Ni2 N8 94.2(3) . .
N7 Ni2 N9 94.3(4) . .
N10 Ni2 N9 80.7(4) . .
N8 Ni2 N9 89.7(3) . .
N7 Ni2 S4 106.0(3) . .
N10 Ni2 S4 79.0(3) . .
N8 Ni2 S4 92.4(3) . .
N9 Ni2 S4 159.7(3) . .
N7 Ni2 S3 80.2(3) . .
N10 Ni2 S3 106.3(2) . .
N8 Ni2 S3 159.4(3) . .
N9 Ni2 S3 91.9(2) . .
S4 Ni2 S3 93.18(11) . .
C7 S1 Ni1 94.0(4) . .
O1 S2 O2 117.8(6) . .
O1 S2 C14 103.2(6) . .
O2 S2 C14 108.8(6) . .
O1 S2 C11 110.2(5) . .
O2 S2 C11 108.2(6) . .
C14 S2 C11 108.2(5) . .
C20 S3 Ni2 93.7(4) . .
C33 S4 Ni2 94.2(4) . .
O4 S5 O3 118.9(4) . .
O4 S5 C40 108.2(5) . .
O3 S5 C40 107.6(4) . .
O4 S5 C37 109.6(5) . .
O3 S5 C37 106.8(5) . .
C40 S5 C37 104.7(4) . .
C46 S6 Ni1 97.0(3) . 16_545
C1 N1 C5 117.2(9) . .
C1 N1 Ni1 130.2(7) . .
C5 N1 Ni1 112.6(7) . .
C6 N2 N3 117.1(8) . .
C6 N2 Ni1 117.5(6) . .
N3 N2 Ni1 125.4(6) . .
N2 N3 C7 113.1(8) . .
C8 N4 C7 128.8(10) . .
C20 N5 C17 133.0(10) . .
C20 N6 N7 111.4(10) . .
C21 N7 N6 114.1(10) . .
C21 N7 Ni2 119.6(8) . .
N6 N7 Ni2 126.3(7) . .
C22 N8 C26 122.0(10) . .
C22 N8 Ni2 110.7(7) . .
C26 N8 Ni2 127.3(8) . .
C27 N9 C31 121.5(11) . .
C27 N9 Ni2 127.2(8) . .
C31 N9 Ni2 111.2(8) . .
C32 N10 N11 116.7(9) . .
C32 N10 Ni2 113.9(7) . .
N11 N10 Ni2 129.4(7) . .
C33 N11 N10 111.0(9) . .
C33 N12 C34 130.5(9) . .
C46 N13 C43 132.7(8) . .
C46 N14 N15 111.7(7) . .
C47 N15 N14 117.7(8) . .
C47 N15 Ni1 115.5(6) . 16_545
N14 N15 Ni1 126.4(6) . 16_545
C48 N16 C52 118.8(10) . .
C48 N16 Ni1 114.1(7) . 16_545
C52 N16 Ni1 127.1(7) . 16_545
N1 C1 C2 127.2(10) . .
C3 C2 C1 113.3(10) . .
C4 C3 C2 119.4(11) . .
C3 C4 C5 122.9(10) . .
N1 C5 C4 119.8(10) . .
N1 C5 C6 115.3(9) . .
C4 C5 C6 124.8(10) . .
N2 C6 C5 116.8(9) . .
N3 C7 N4 120.3(9) . .
N3 C7 S1 126.5(8) . .
N4 C7 S1 113.3(8) . .
C9 C8 C13 121.5(12) . .
C9 C8 N4 125.4(11) . .
C13 C8 N4 113.1(11) . .
C8 C9 C10 119.4(11) . .
C11 C10 C9 120.2(12) . .
C12 C11 C10 121.6(13) . .
C12 C11 S2 119.0(11) . .
C10 C11 S2 119.1(11) . .
C11 C12 C13 122.5(12) . .
C8 C13 C12 114.1(12) . .
C15 C14 C19 111.7(13) . .
C15 C14 S2 128.3(11) . .
C19 C14 S2 119.8(11) . .
C16 C15 C14 125.8(14) . .
C15 C16 C17 115.0(14) . .
C18 C17 C16 126.5(15) . .
C18 C17 N5 122.1(13) . .
C16 C17 N5 111.4(13) . .
C17 C18 C19 119.0(15) . .
C18 C19 C14 121.6(14) . .
N6 C20 N5 111.2(11) . .
N6 C20 S3 128.4(9) . .
N5 C20 S3 120.4(9) . .
N7 C21 C22 113.3(11) . .
N8 C22 C23 118.9(11) . .
N8 C22 C21 117.2(10) . .
C23 C22 C21 123.8(12) . .
C24 C23 C22 119.8(12) . .
C23 C24 C25 118.2(11) . .
C26 C25 C24 119.9(11) . .
C25 C26 N8 120.8(11) . .
N9 C27 C28 118.9(12) . .
C29 C28 C27 123.8(13) . .
C28 C29 C30 114.0(13) . .
C31 C30 C29 119.9(12) . .
N9 C31 C30 121.7(11) . .
N9 C31 C32 114.8(11) . .
C30 C31 C32 123.3(11) . .
N10 C32 C31 119.3(10) . .
N11 C33 N12 118.4(10) . .
N11 C33 S4 126.1(8) . .
N12 C33 S4 115.5(8) . .
C35 C34 C39 120.5(11) . .
C35 C34 N12 124.5(10) . .
C39 C34 N12 114.8(10) . .
C36 C35 C34 120.5(10) . .
C35 C36 C37 119.1(10) . .
C36 C37 C38 123.1(10) . .
C36 C37 S5 117.4(8) . .
C38 C37 S5 119.3(8) . .
C37 C38 C39 115.7(10) . .
C34 C39 C38 120.9(10) . .
C45 C40 C41 122.7(9) . .
C45 C40 S5 118.1(8) . .
C41 C40 S5 119.2(8) . .
C40 C41 C42 118.3(8) . .
C43 C42 C41 123.5(9) . .
C42 C43 N13 129.9(9) . .
C42 C43 C44 115.9(9) . .
N13 C43 C44 114.2(8) . .
C45 C44 C43 121.1(9) . .
C40 C45 C44 118.4(10) . .
N13 C46 N14 118.2(8) . .
N13 C46 S6 117.4(7) . .
N14 C46 S6 124.4(7) . .
N15 C47 C48 116.6(9) . .
N16 C48 C49 123.1(10) . .
N16 C48 C47 115.3(10) . .
C49 C48 C47 121.5(11) . .
C48 C49 C50 119.8(11) . .
C51 C50 C49 117.3(12) . .
C50 C51 C52 117.4(12) . .
N16 C52 C51 123.4(11) . .
O8 S7 O8 103.9(16) 3_665 .
O8 S7 O8 103.9(16) 3_665 2_655
O8 S7 O8 103.9(16) . 2_655
O8 S7 O9 114.6(14) 3_665 .
O8 S7 O9 114.6(14) . .
O8 S7 O9 114.6(14) 2_655 .
C104 N102 C105 121.5(13) . .
C104 N102 C106 116.9(13) . .
C105 N102 C106 121.0(13) . .
O102 C104 N102 123.9(13) . .
O101 C101 N101 92.9(15) . .
C102 N101 C103 130.2(14) . .
C102 N101 C101 121.7(15) . .
C103 N101 C101 107.4(14) . .
C107 N103 C108 129(2) . .
C107 N103 C109 117.8(18) . .
C108 N103 C109 112.8(17) . .
N103 C107 O103 124.4(18) . .
N104 C110 O104 96.1(16) . .
C111 N104 C112 125(2) . .
C111 N104 C110 120(2) . .
C112 N104 C110 114(2) . .
C114 N105 C115 133(3) . .
C114 N105 C113 130(3) . .
C115 N105 C113 97(3) . .
O105 C113 N105 150(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N15 1.974(7) 16_545
Ni1 N2 2.005(7) .
Ni1 N16 2.072(8) 16_545
Ni1 N1 2.104(8) .
Ni1 S6 2.344(3) 16_545
Ni1 S1 2.387(3) .
Ni2 N7 1.982(9) .
Ni2 N10 1.990(8) .
Ni2 N8 2.057(8) .
Ni2 N9 2.122(9) .
Ni2 S4 2.383(3) .
Ni2 S3 2.394(3) .
S1 C7 1.711(10) .
S2 O1 1.390(8) .
S2 O2 1.452(9) .
S2 C14 1.765(12) .
S2 C11 1.760(11) .
S3 C20 1.667(12) .
S4 C33 1.750(10) .
S5 O4 1.430(6) .
S5 O3 1.470(6) .
S5 C40 1.753(9) .
S5 C37 1.757(10) .
S6 C46 1.679(9) .
S6 Ni1 2.343(3) 16_545
N1 C1 1.278(10) .
N1 C5 1.332(10) .
N2 C6 1.271(9) .
N2 N3 1.319(9) .
N3 C7 1.323(10) .
N4 C8 1.380(11) .
N4 C7 1.396(11) .
N5 C20 1.392(12) .
N5 C17 1.442(13) .
N6 C20 1.317(11) .
N6 N7 1.327(10) .
N7 C21 1.266(11) .
N8 C22 1.368(12) .
N8 C26 1.380(11) .
N9 C27 1.313(11) .
N9 C31 1.326(11) .
N10 C32 1.305(10) .
N10 N11 1.313(9) .
N11 C33 1.291(10) .
N12 C33 1.387(10) .
N12 C34 1.394(11) .
N13 C46 1.330(9) .
N13 C43 1.354(10) .
N14 C46 1.352(9) .
N14 N15 1.355(8) .
N15 C47 1.325(10) .
N15 Ni1 1.973(7) 16_545
N16 C48 1.294(10) .
N16 C52 1.337(11) .
N16 Ni1 2.072(8) 16_545
C1 C2 1.418(11) .
C2 C3 1.384(11) .
C3 C4 1.324(11) .
C4 C5 1.368(11) .
C5 C6 1.439(11) .
C8 C9 1.352(12) .
C8 C13 1.354(12) .
C9 C10 1.399(12) .
C10 C11 1.305(13) .
C11 C12 1.267(13) .
C12 C13 1.476(14) .
C14 C15 1.362(12) .
C14 C19 1.404(12) .
C15 C16 1.311(15) .
C16 C17 1.320(14) .
C17 C18 1.227(15) .
C18 C19 1.336(16) .
C21 C22 1.450(13) .
C22 C23 1.441(13) .
C23 C24 1.356(13) .
C24 C25 1.498(13) .
C25 C26 1.316(11) .
C27 C28 1.381(13) .
C28 C29 1.368(13) .
C29 C30 1.438(13) .
C30 C31 1.359(13) .
C31 C32 1.466(12) .
C34 C35 1.356(11) .
C34 C39 1.355(12) .
C35 C36 1.344(10) .
C36 C37 1.353(11) .
C37 C38 1.381(11) .
C38 C39 1.392(11) .
C40 C45 1.319(11) .
C40 C41 1.363(10) .
C41 C42 1.393(10) .
C42 C43 1.336(10) .
C43 C44 1.423(11) .
C44 C45 1.416(11) .
C47 C48 1.402(11) .
C48 C49 1.325(12) .
C49 C50 1.452(13) .
C50 C51 1.349(13) .
C51 C52 1.399(13) .
S7 O8 1.478(5) 3_665
S7 O8 1.478(5) .
S7 O8 1.478(5) 2_655
S7 O9 1.47(3) .
O102 C104 1.239(11) .
N102 C104 1.312(13) .
N102 C105 1.447(15) .
N102 C106 1.520(14) .
C101 O101 1.45(2) .
C101 N101 1.66(2) .
N101 C102 1.522(16) .
N101 C103 1.627(17) .
O103 C107 1.388(16) .
N103 C107 1.396(18) .
N103 C108 1.356(18) .
N103 C109 1.498(19) .
C110 N104 1.43(2) .
C110 O104 1.48(3) .
C111 N104 1.23(2) .
C112 N104 1.29(3) .
N105 C114 1.30(3) .
N105 C115 1.34(3) .
N105 C113 1.49(3) .
C113 O105 1.35(3) .
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 -0.068 -0.090 0.000 59895 11025 ' '
