#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:53:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179994 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/88/7028838.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_7028838
loop_
_publ_author_name
'Larpent, Patrick'
'Jouaiti, Abdelaziz'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: homochiral coordination networks based on
 combinations of a chiral neutral tecton with Hg(II), Cu(II) or Ni(II)
 neutral complexes as metallatectons.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2000
_journal_page_last               2006
_journal_paper_doi               10.1039/c3dt52850b
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C64 H52 Cl2 N8 Ni O8,3(C2 H2 Cl4),2(H2 O)'
_chemical_formula_sum            'C70 H62 Cl14 N8 Ni O10'
_chemical_formula_weight         1730.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.6010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.5378(9)
_cell_length_b                   24.9529(11)
_cell_length_c                   19.2940(7)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.21
_cell_volume                     10061.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26843
_diffrn_reflns_theta_full        29.88
_diffrn_reflns_theta_max         29.88
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_correction_T_min  0.9584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details          ' '
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         26843
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.067
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1817P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2411
_refine_ls_wR_factor_ref         0.2605
_reflns_number_gt                14436
_reflns_number_total             26843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52850b.txt
_cod_data_source_block           e2913a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7028838
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 1.00028(3) 0.5000 0.0296(3) Uani 1 2 d S . .
Cl1 Cl 0.41196(8) 1.00049(6) 0.52556(8) 0.0422(4) Uani 1 1 d . . .
Ni2 Ni 0.5000 -0.17383(3) 0.0000 0.0292(3) Uani 1 2 d S . .
Cl2 Cl 0.41408(8) -0.17428(6) 0.02831(8) 0.0444(4) Uani 1 1 d . . .
N1 N 0.5496(2) 0.9413(2) 0.5920(3) 0.0349(12) Uani 1 1 d . . .
C1 C 0.6114(3) 0.9426(3) 0.6453(4) 0.0436(16) Uani 1 1 d . . .
H1 H 0.6355 0.9694 0.6380 0.052 Uiso 1 1 calc R . .
C2 C 0.6438(3) 0.9094(3) 0.7093(3) 0.0455(16) Uani 1 1 d . . .
H2 H 0.6886 0.9131 0.7458 0.055 Uiso 1 1 calc R . .
C3 C 0.6090(3) 0.8688(3) 0.7207(4) 0.0435(16) Uani 1 1 d . . .
C4 C 0.5467(4) 0.8622(3) 0.6619(5) 0.061(2) Uani 1 1 d . . .
H4 H 0.5236 0.8324 0.6642 0.073 Uiso 1 1 calc R . .
C5 C 0.5169(4) 0.8979(3) 0.5996(5) 0.071(3) Uani 1 1 d . . .
H5 H 0.4727 0.8933 0.5603 0.086 Uiso 1 1 calc R . .
C6 C 0.6411(4) 0.8381(4) 0.7907(4) 0.063(2) Uani 1 1 d . . .
C7 C 0.6662(4) 0.8085(3) 0.8515(4) 0.064(2) Uani 1 1 d . . .
C8 C 0.6986(3) 0.7786(3) 0.9257(4) 0.061(2) Uani 1 1 d . . .
C9 C 0.6761(3) 0.7320(3) 0.9376(4) 0.0461(17) Uani 1 1 d . . .
C10 C 0.6112(4) 0.7027(4) 0.8782(5) 0.075(3) Uani 1 1 d . . .
O1 O 0.5762(3) 0.7155(3) 0.8143(3) 0.086(2) Uani 1 1 d . . .
N2 N 0.6170(4) 0.6545(3) 0.9244(5) 0.086(2) Uani 1 1 d D . .
C11 C 0.6704(4) 0.6526(3) 0.9979(4) 0.0520(18) Uani 1 1 d . . .
O2 O 0.6817(4) 0.6193(3) 1.0490(4) 0.091(2) Uani 1 1 d D . .
C12 C 0.7072(3) 0.6992(3) 1.0071(4) 0.0411(16) Uani 1 1 d . . .
C13 C 0.7653(4) 0.7119(3) 1.0681(5) 0.065(3) Uani 1 1 d . . .
C14 C 0.7929(4) 0.7648(4) 1.0615(5) 0.065(2) Uani 1 1 d . . .
C15 C 0.7599(4) 0.7932(3) 0.9899(4) 0.0529(19) Uani 1 1 d . . .
C16 C 0.8579(4) 0.7872(5) 1.1170(7) 0.100(4) Uani 1 1 d . . .
O3 O 0.9007(3) 0.7743(3) 1.1802(4) 0.111(3) Uani 1 1 d . . .
N3 N 0.8578(3) 0.8314(3) 1.0659(4) 0.087(3) Uani 1 1 d D . .
C17 C 0.8054(5) 0.8370(3) 0.9967(4) 0.077(3) Uani 1 1 d . . .
O4 O 0.7886(4) 0.8732(3) 0.9481(4) 0.108(3) Uani 1 1 d . . .
C18 C 0.5591(5) 0.6172(4) 0.8797(6) 0.111(4) Uani 1 1 d D . .
H18 H 0.5326 0.6405 0.8312 0.133 Uiso 1 1 calc R . .
C19 C 0.5198(6) 0.6256(9) 0.9211(8) 0.111(4) Uani 0.664(12) 1 d PD C 1
H19A H 0.4858 0.5981 0.9024 0.133 Uiso 0.664(12) 1 calc PR C 1
H19B H 0.4997 0.6615 0.9079 0.133 Uiso 0.664(12) 1 calc PR C 1
C20 C 0.5683(6) 0.6203(7) 1.0142(7) 0.111(4) Uani 0.664(12) 1 d PD C 1
H20A H 0.6089 0.6061 1.0236 0.133 Uiso 0.664(12) 1 calc PR C 1
H20B H 0.5511 0.5957 1.0377 0.133 Uiso 0.664(12) 1 calc PR C 1
H20C H 0.5755 0.6555 1.0398 0.133 Uiso 0.664(12) 1 calc PR C 1
C21 C 0.5710(5) 0.5720(5) 0.8358(8) 0.176(9) Uani 1 1 d D . .
H21A H 0.6104 0.5794 0.8361 0.264 Uiso 1 1 calc R C 4
H21B H 0.5349 0.5697 0.7795 0.264 Uiso 1 1 calc R C 4
H21C H 0.5755 0.5380 0.8637 0.264 Uiso 1 1 calc R C 4
C22 C 0.9073(6) 0.8763(7) 1.1036(8) 0.176(9) Uani 1 1 d D . .
H22 H 0.8817 0.9060 1.0657 0.264 Uiso 1 1 calc R C 4
C23 C 0.9418(17) 0.8564(11) 1.061(3) 0.176(9) Uani 1 1 d D C .
H23A H 0.9098 0.8584 1.0015 0.264 Uiso 1 1 calc R . .
H23B H 0.9747 0.8838 1.0717 0.264 Uiso 1 1 calc R . .
C24 C 0.9737(8) 0.8040(15) 1.074(2) 0.176(9) Uani 1 1 d D . .
H24A H 0.9591 0.7868 1.0215 0.264 Uiso 1 1 calc R C .
H24B H 0.9631 0.7812 1.1067 0.264 Uiso 1 1 calc R . .
H24C H 1.0202 0.8093 1.1030 0.264 Uiso 1 1 calc R . .
C25 C 0.9160(7) 0.8991(6) 1.1830(9) 0.176(9) Uani 1 1 d D C .
H25A H 0.9242 0.9377 1.1856 0.264 Uiso 1 1 calc R . .
H25B H 0.9523 0.8813 1.2297 0.264 Uiso 1 1 calc R . .
H25C H 0.8770 0.8928 1.1840 0.264 Uiso 1 1 calc R . .
C26 C 0.8020(3) 0.6822(3) 1.1410(4) 0.0465(17) Uani 1 1 d . . .
C27 C 0.8343(3) 0.6582(3) 1.2056(4) 0.0463(17) Uani 1 1 d . . .
C28 C 0.3743(3) 1.1234(3) 0.2726(3) 0.0359(14) Uani 1 1 d . . .
C29 C 0.3694(3) 1.1267(3) 0.3437(3) 0.0383(15) Uani 1 1 d . . .
H29 H 0.3404 1.1510 0.3457 0.046 Uiso 1 1 calc R . .
C30 C 0.4077(4) 1.0940(2) 0.4084(3) 0.0476(18) Uani 1 1 d . . .
H30 H 0.4045 1.0956 0.4553 0.057 Uiso 1 1 calc R . .
N4 N 0.4503(3) 1.0593(2) 0.4076(2) 0.0350(12) Uani 1 1 d . . .
C31 C 0.4525(4) 1.0588(3) 0.3425(4) 0.0456(16) Uani 1 1 d . . .
H31 H 0.4820 1.0345 0.3417 0.055 Uiso 1 1 calc R . .
C32 C 0.4165(4) 1.0898(3) 0.2732(3) 0.0457(2) Uani 1 1 d . . .
H32 H 0.4218 1.0871 0.2280 0.065 Uiso 1 1 calc R . .
N5 N 0.5490(2) -0.11354(19) 0.0893(3) 0.0394(14) Uani 1 1 d . . .
C33 C 0.6137(3) -0.1146(3) 0.1369(3) 0.0450(17) Uani 1 1 d . . .
H33 H 0.6370 -0.1398 0.1256 0.054 Uiso 1 1 calc R . .
C34 C 0.6473(4) -0.0787(3) 0.2035(4) 0.058(2) Uani 1 1 d . . .
H34 H 0.6927 -0.0787 0.2350 0.069 Uiso 1 1 calc R . .
C35 C 0.6138(3) -0.0450(3) 0.2208(4) 0.0505(18) Uani 1 1 d . . .
C36 C 0.5489(5) -0.0453(5) 0.1730(8) 0.0505(18) Uani 1 1 d . . .
H36 H 0.5232 -0.0242 0.1858 0.066 Uiso 1 1 calc R . .
C37 C 0.5219(3) -0.0780(3) 0.1040(5) 0.0505(18) Uani 1 1 d . . .
H37 H 0.4781 -0.0721 0.0644 0.066 Uiso 1 1 calc R . .
C38 C 0.6451(3) -0.0092(3) 0.2930(4) 0.0519(18) Uani 1 1 d . . .
C39 C 0.6713(3) 0.0149(3) 0.3553(4) 0.0478(17) Uani 1 1 d . . .
C40 C 0.7029(3) 0.0475(2) 0.4244(3) 0.0377(15) Uani 1 1 d . . .
C41 C 0.7632(3) 0.0374(3) 0.4915(4) 0.0431(15) Uani 1 1 d . . .
C42 C 0.8066(4) -0.0115(4) 0.5070(5) 0.064(2) Uani 1 1 d . . .
O5 O 0.7983(3) -0.0464(3) 0.4576(3) 0.0829(19) Uani 1 1 d . . .
N6 N 0.8613(3) -0.0031(3) 0.5830(3) 0.0673(18) Uani 1 1 d D . .
C43 C 0.8535(4) 0.0417(3) 0.6151(4) 0.0528(18) Uani 1 1 d . . .
O6 O 0.8970(3) 0.0592(3) 0.6842(3) 0.086(2) Uani 1 1 d . . .
C44 C 0.7930(3) 0.0680(3) 0.5605(3) 0.0407(15) Uani 1 1 d . . .
C45 C 0.7658(3) 0.1108(2) 0.5726(3) 0.0364(14) Uani 1 1 d . . .
C46 C 0.7054(4) 0.1249(3) 0.5033(4) 0.0484(18) Uani 1 1 d . . .
C47 C 0.6595(4) 0.1703(3) 0.4909(4) 0.055(2) Uani 1 1 d . . .
O7 O 0.6703(3) 0.2065(2) 0.5386(3) 0.0576(13) Uani 1 1 d . . .
N7 N 0.6067(2) 0.1641(2) 0.4137(3) 0.0439(13) Uani 1 1 d D . .
C48 C 0.6146(4) 0.1192(3) 0.3775(4) 0.0527(19) Uani 1 1 d . . .
O8 O 0.5709(2) 0.1057(2) 0.3043(3) 0.0584(13) Uani 1 1 d . . .
C49 C 0.6740(3) 0.0949(3) 0.4321(3) 0.0447(18) Uani 1 1 d . . .
C50 C 0.9210(4) -0.0350(4) 0.6172(6) 0.092(3) Uani 1 1 d D . .
H50 H 0.9484 -0.0213 0.6741 0.110 Uiso 1 1 calc R . .
C51 C 0.9598(6) -0.0255(7) 0.5800(8) 0.121(5) Uani 1 1 d D . .
H51A H 1.0050 -0.0307 0.6241 0.146 Uiso 1 1 calc R . .
H51B H 0.9494 -0.0551 0.5408 0.146 Uiso 1 1 calc R . .
C52 C 0.9581(14) 0.0240(12) 0.538(3) 0.121(5) Uani 1 1 d D . .
H52A H 0.9887 0.0212 0.5196 0.146 Uiso 0.50 1 calc PR . .
H52B H 0.9696 0.0546 0.5746 0.146 Uiso 0.50 1 calc PR . .
H52C H 0.9150 0.0293 0.4901 0.146 Uiso 0.50 1 calc PR . .
H52D H 0.9268 0.0488 0.5366 0.146 Uiso 0.50 1 calc PR . .
H52E H 0.9459 0.0155 0.4817 0.146 Uiso 0.50 1 calc PR . .
H52F H 1.0006 0.0407 0.5661 0.146 Uiso 0.50 1 calc PR . .
C53 C 0.9110(6) -0.0931(4) 0.6282(9) 0.123(4) Uani 1 1 d D . .
H53A H 0.9324 -0.1155 0.6080 0.184 Uiso 1 1 calc R . .
H53B H 0.8650 -0.1010 0.5977 0.184 Uiso 1 1 calc R . .
H53C H 0.9288 -0.1004 0.6861 0.184 Uiso 1 1 calc R . .
C54 C 0.5524(4) 0.2023(3) 0.3744(5) 0.075(2) Uani 1 1 d D . .
H54 H 0.5218 0.1887 0.3183 0.091 Uiso 1 1 calc R . .
C55 C 0.5753(5) 0.2545(4) 0.3662(6) 0.092(3) Uani 1 1 d D . .
H55A H 0.6083 0.2673 0.4212 0.110 Uiso 1 1 calc R . .
H55B H 0.5392 0.2802 0.3441 0.110 Uiso 1 1 calc R . .
C56 C 0.6036(6) 0.2558(5) 0.3119(9) 0.134(5) Uani 1 1 d D . .
H56A H 0.5791 0.2318 0.2654 0.201 Uiso 1 1 calc R . .
H56B H 0.6483 0.2440 0.3433 0.201 Uiso 1 1 calc R . .
H56C H 0.6015 0.2924 0.2923 0.201 Uiso 1 1 calc R . .
C57 C 0.5165(4) 0.2065(3) 0.4179(6) 0.070(2) Uani 1 1 d D . .
H57A H 0.4796 0.2304 0.3874 0.105 Uiso 1 1 calc R . .
H57B H 0.5448 0.2210 0.4726 0.105 Uiso 1 1 calc R . .
H57C H 0.5016 0.1709 0.4220 0.105 Uiso 1 1 calc R . .
C58 C 0.7991(4) 0.1439(3) 0.6454(4) 0.0515(19) Uani 1 1 d . . .
C59 C 0.8282(3) 0.1716(3) 0.7005(4) 0.0466(17) Uani 1 1 d . . .
C60 C 0.6343(4) -0.2974(3) 0.2271(4) 0.0480(17) Uani 1 1 d . . .
C61 C 0.5862(4) -0.2616(3) 0.2282(5) 0.065(2) Uani 1 1 d . . .
H61 H 0.5818 -0.2607 0.2744 0.078 Uiso 1 1 calc R . .
C62 C 0.5481(4) -0.2298(3) 0.1617(3) 0.063(2) Uani 1 1 d . . .
H62 H 0.5191 -0.2055 0.1636 0.058 Uiso 1 1 calc R . .
N8 N 0.5509(2) -0.23246(16) 0.0933(3) 0.0308(11) Uani 1 1 d . . .
C63 C 0.5916(3) -0.2665(2) 0.0919(3) 0.0374(15) Uani 1 1 d . . .
H63 H 0.5927 -0.2689 0.0435 0.045 Uiso 1 1 calc R . .
C64 C 0.6335(4) -0.2992(3) 0.1581(4) 0.0509(18) Uani 1 1 d . . .
H64 H 0.6616 -0.3228 0.1531 0.061 Uiso 1 1 calc R . .
Cl3 Cl 0.2622(3) 0.8072(2) 0.7206(4) 0.273(4) Uani 1 1 d D . .
Cl4 Cl 0.1461(4) 0.7812(2) 0.7100(3) 0.239(4) Uani 1 1 d D . .
C65 C 0.1813(4) 0.8028(3) 0.6596(5) 0.075(2) Uani 1 1 d D . .
H65 H 0.1729 0.7744 0.6186 0.090 Uiso 1 1 calc R . .
Cl5 Cl 0.16547(14) 0.90488(10) 0.69061(18) 0.1006(8) Uani 1 1 d D . .
Cl6 Cl 0.0769(2) 0.8457(2) 0.5463(2) 0.1704(18) Uani 1 1 d D . .
C66 C 0.1689(5) 0.8596(3) 0.6124(4) 0.116(5) Uani 1 1 d D . .
H66 H 0.1939 0.8701 0.5870 0.139 Uiso 1 1 calc R . .
Cl7 Cl 0.2804(3) 1.0224(3) 0.0511(4) 0.247(4) Uani 1 1 d . . .
Cl8 Cl 0.39698(17) 0.97030(13) 0.15515(17) 0.1061(10) Uani 1 1 d . . .
C67 C 0.3223(9) 0.9585(6) 0.0690(11) 0.164(8) Uani 1 1 d . . .
H67 H 0.2995 0.9295 0.0798 0.197 Uiso 1 1 calc R . .
Cl9 Cl 0.36797(16) 0.99499(14) -0.0267(2) 0.1089(9) Uani 1 1 d . . .
Cl10 Cl 0.25332(16) 0.9260(3) -0.0914(2) 0.170(2) Uani 1 1 d . . .
C68 C 0.3241(8) 0.9461(5) -0.0041(7) 0.124(5) Uani 1 1 d . . .
H68 H 0.3516 0.9134 0.0118 0.149 Uiso 1 1 calc R . .
Cl11 Cl 0.7482(2) 0.81278(17) 0.4889(3) 0.1583(16) Uani 1 1 d . . .
Cl12 Cl 0.61730(18) 0.85269(15) 0.36057(19) 0.1190(11) Uani 1 1 d . . .
C69 C 0.6922(5) 0.8673(5) 0.4506(8) 0.110(4) Uani 1 1 d . . .
H69 H 0.7122 0.8987 0.4400 0.132 Uiso 1 1 calc R . .
Cl13 Cl 0.74628(15) 0.90982(19) 0.5943(2) 0.1356(13) Uani 1 1 d . . .
Cl14 Cl 0.64089(19) 0.83251(18) 0.5397(2) 0.1303(11) Uani 1 1 d . . .
C70 C 0.6738(4) 0.8840(4) 0.5148(6) 0.083(3) Uani 1 1 d . . .
H70 H 0.6420 0.9139 0.4913 0.100 Uiso 1 1 calc R . .
O9 O 0.8799(3) 0.9499(3) 0.7870(3) 0.0843(17) Uani 1 1 d . . .
O10 O 0.2414(3) 0.0283(2) 0.2713(4) 0.0865(18) Uani 1 1 d . . .
C19A C 0.5509(16) 0.5958(10) 0.9485(15) 0.107 Uani 0.336(12) 1 d PD C 2
H19C H 0.5056 0.5865 0.9276 0.128 Uiso 0.336(12) 1 calc PR C 2
H19D H 0.5650 0.6228 0.9923 0.128 Uiso 0.336(12) 1 calc PR C 2
C20A C 0.5937(16) 0.5453(11) 0.9803(14) 0.107 Uani 0.336(12) 1 d PD C 2
H20D H 0.6316 0.5528 1.0338 0.160 Uiso 0.336(12) 1 calc PR C 2
H20E H 0.6070 0.5353 0.9421 0.160 Uiso 0.336(12) 1 calc PR C 2
H20F H 0.5696 0.5157 0.9850 0.160 Uiso 0.336(12) 1 calc PR C 2
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'
Cl Cl 0.1484 0.1585 '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
N1 Ni1 N1 92.6(3) . 2_656
N1 Ni1 N4 179.9(2) . .
N1 Ni1 N4 87.37(17) 2_656 .
N1 Ni1 N4 87.37(17) . 2_656
N1 Ni1 N4 179.9(2) 2_656 2_656
N4 Ni1 N4 92.7(3) . 2_656
N1 Ni1 Cl1 90.75(14) . .
N1 Ni1 Cl1 89.42(15) 2_656 .
N4 Ni1 Cl1 89.35(15) . .
N4 Ni1 Cl1 90.48(15) 2_656 .
N1 Ni1 Cl1 89.42(15) . 2_656
N1 Ni1 Cl1 90.75(14) 2_656 2_656
N4 Ni1 Cl1 90.48(15) . 2_656
N4 Ni1 Cl1 89.35(15) 2_656 2_656
Cl1 Ni1 Cl1 179.75(8) . 2_656
N5 Ni2 N5 89.7(2) 2_655 .
N5 Ni2 N8 177.95(18) 2_655 .
N5 Ni2 N8 88.24(15) . .
N5 Ni2 N8 88.23(15) 2_655 2_655
N5 Ni2 N8 177.95(18) . 2_655
N8 Ni2 N8 93.8(2) . 2_655
N5 Ni2 Cl2 90.56(17) 2_655 2_655
N5 Ni2 Cl2 89.82(17) . 2_655
N8 Ni2 Cl2 89.65(15) . 2_655
N8 Ni2 Cl2 89.99(15) 2_655 2_655
N5 Ni2 Cl2 89.81(17) 2_655 .
N5 Ni2 Cl2 90.55(17) . .
N8 Ni2 Cl2 89.99(15) . .
N8 Ni2 Cl2 89.65(15) 2_655 .
Cl2 Ni2 Cl2 179.48(8) 2_655 .
C1 N1 C5 115.3(5) . .
C1 N1 Ni1 123.8(4) . .
C5 N1 Ni1 120.8(4) . .
N1 C1 C2 125.9(6) . .
N1 C1 H1 117.0 . .
C2 C1 H1 117.1 . .
C1 C2 C3 118.0(6) . .
C1 C2 H2 121.0 . .
C3 C2 H2 121.0 . .
C4 C3 C6 124.4(7) . .
C4 C3 C2 117.8(5) . .
C6 C3 C2 117.8(7) . .
C3 C4 C5 120.5(7) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C4 C5 N1 121.8(7) . .
C4 C5 H5 119.1 . .
N1 C5 H5 119.1 . .
C7 C6 C3 175.8(10) . .
C6 C7 C8 174.8(10) . .
C9 C8 C15 114.5(5) . .
C9 C8 C7 123.7(8) . .
C15 C8 C7 121.5(7) . .
C8 C9 C12 126.5(6) . .
C8 C9 C10 128.4(6) . .
C12 C9 C10 105.1(6) . .
O1 C10 N2 133.0(9) . .
O1 C10 C9 124.8(9) . .
N2 C10 C9 101.6(6) . .
C11 N2 C10 114.0(7) . .
C11 N2 C18 132.8(8) . .
C10 N2 C18 113.1(7) . .
O2 C11 N2 124.9(8) . .
O2 C11 C12 126.9(7) . .
N2 C11 C12 107.9(6) . .
C13 C12 C9 120.0(7) . .
C13 C12 C11 128.5(6) . .
C9 C12 C11 111.4(6) . .
C12 C13 C26 125.6(8) . .
C12 C13 C14 117.0(6) . .
C26 C13 C14 117.3(8) . .
C15 C14 C16 112.1(8) . .
C15 C14 C13 118.5(8) . .
C16 C14 C13 128.5(7) . .
C14 C15 C8 123.1(8) . .
C14 C15 C17 105.3(7) . .
C8 C15 C17 131.4(6) . .
O3 C16 N3 126.2(9) . .
O3 C16 C14 133.6(9) . .
N3 C16 C14 99.9(7) . .
C17 N3 C16 115.2(8) . .
C17 N3 C22 121.8(8) . .
C16 N3 C22 120.4(7) . .
O4 C17 N3 129.4(10) . .
O4 C17 C15 122.4(8) . .
N3 C17 C15 107.5(6) . .
C21 C18 N2 111.6(9) . .
C21 C18 C19A 111.9(10) . .
N2 C18 C19A 103.2(14) . .
C21 C18 C19 137.3(11) . .
N2 C18 C19 105.8(9) . .
C19A C18 C19 37.5(10) . .
C21 C18 H18 97.5 . .
N2 C18 H18 97.4 . .
C19A C18 H18 134.0 . .
C19 C18 H18 97.4 . .
C18 C19 C20 106.0(9) . .
C18 C19 H19A 110.5 . .
C20 C19 H19A 110.6 . .
C18 C19 H19B 110.5 . .
C20 C19 H19B 110.5 . .
H19A C19 H19B 108.7 . .
N3 C22 C25 113.9(11) . .
N3 C22 C23 91.9(13) . .
C25 C22 C23 145.4(18) . .
C27 C26 C13 177.6(8) . .
C26 C27 C28 169.5(7) . 3_546
C32 C28 C27 123.5(6) . 3_454
C32 C28 C29 118.8(5) . .
C27 C28 C29 117.7(6) 3_454 .
C30 C29 C28 118.3(5) . .
C30 C29 H29 120.8 . .
C28 C29 H29 120.9 . .
N4 C30 C29 122.1(5) . .
N4 C30 H30 118.9 . .
C29 C30 H30 118.9 . .
C31 N4 C30 116.3(5) . .
C31 N4 Ni1 120.7(4) . .
C30 N4 Ni1 122.3(4) . .
N4 C31 C32 127.1(7) . .
N4 C31 H31 116.5 . .
C32 C31 H31 116.5 . .
C28 C32 C31 117.4(6) . .
C28 C32 H32 121.3 . .
C31 C32 H32 121.3 . .
C37 N5 C33 116.1(5) . .
C37 N5 Ni2 123.8(4) . .
C33 N5 Ni2 120.0(4) . .
N5 C33 C34 121.3(7) . .
N5 C33 H33 119.3 . .
C34 C33 H33 119.4 . .
C35 C34 C33 118.8(7) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
C34 C35 C36 118.8(7) . .
C34 C35 C38 122.0(7) . .
C36 C35 C38 119.1(7) . .
C35 C36 C37 116.9(9) . .
C35 C36 H36 121.6 . .
C37 C36 H36 121.5 . .
N5 C37 C36 126.8(7) . .
N5 C37 H37 116.6 . .
C36 C37 H37 116.6 . .
C39 C38 C35 173.4(8) . .
C38 C39 C40 174.3(8) . .
C41 C40 C39 124.9(6) . .
C41 C40 C49 113.5(5) . .
C39 C40 C49 121.6(6) . .
C44 C41 C40 125.0(6) . .
C44 C41 C42 106.9(6) . .
C40 C41 C42 127.9(6) . .
O5 C42 N6 127.1(8) . .
O5 C42 C41 126.5(7) . .
N6 C42 C41 105.7(6) . .
C43 N6 C42 108.7(6) . .
C43 N6 C50 126.2(6) . .
C42 N6 C50 124.7(7) . .
O6 C43 N6 121.7(7) . .
O6 C43 C44 125.7(7) . .
N6 C43 C44 112.5(5) . .
C45 C44 C41 123.5(6) . .
C45 C44 C43 130.2(5) . .
C41 C44 C43 106.0(6) . .
C44 C45 C46 113.5(5) . .
C44 C45 C58 122.7(6) . .
C46 C45 C58 123.3(6) . .
C49 C46 C45 124.1(7) . .
C49 C46 C47 105.3(6) . .
C45 C46 C47 130.5(5) . .
O7 C47 N7 127.7(8) . .
O7 C47 C46 125.6(7) . .
N7 C47 C46 106.6(6) . .
C47 N7 C48 109.5(6) . .
C47 N7 C54 124.3(6) . .
C48 N7 C54 126.0(6) . .
O8 C48 N7 120.4(7) . .
O8 C48 C49 130.2(7) . .
N7 C48 C49 109.4(6) . .
C46 C49 C48 109.2(7) . .
C46 C49 C40 120.1(7) . .
C48 C49 C40 130.7(6) . .
C51 C50 N6 115.7(9) . .
C51 C50 C53 114.7(11) . .
N6 C50 C53 112.6(8) . .
C51 C50 H50 104.0 . .
N6 C50 H50 104.0 . .
C53 C50 H50 104.1 . .
C52 C51 C50 124.6(18) . .
C52 C51 H51A 106.3 . .
C50 C51 H51A 106.2 . .
C52 C51 H51B 106.1 . .
C50 C51 H51B 106.1 . .
H51A C51 H51B 106.4 . .
C50 C53 H53A 109.5 . .
C50 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C50 C53 H53C 109.4 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 N7 109.7(7) . .
C55 C54 C57 111.6(8) . .
N7 C54 C57 113.0(7) . .
C55 C54 H54 107.4 . .
N7 C54 H54 107.4 . .
C57 C54 H54 107.4 . .
C54 C55 C56 115.5(10) . .
C54 C55 H55A 108.4 . .
C56 C55 H55A 108.4 . .
C54 C55 H55B 108.4 . .
C56 C55 H55B 108.5 . .
H55A C55 H55B 107.5 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C59 C58 C45 174.6(8) . .
C58 C59 C60 175.6(8) . 4_656
C64 C60 C59 128.8(7) . 4_646
C64 C60 C61 116.1(6) . .
C59 C60 C61 114.9(6) 4_646 .
C62 C61 C60 119.2(7) . .
C62 C61 H61 120.4 . .
C60 C61 H61 120.4 . .
N8 C62 C61 121.6(6) . .
N8 C62 H62 119.2 . .
C61 C62 H62 119.2 . .
C63 N8 C62 118.3(5) . .
C63 N8 Ni2 122.3(4) . .
C62 N8 Ni2 118.7(4) . .
N8 C63 C64 123.7(6) . .
N8 C63 H63 118.2 . .
C64 C63 H63 118.2 . .
C60 C64 C63 120.9(7) . .
C60 C64 H64 119.5 . .
C63 C64 H64 119.5 . .
C66 C65 Cl4 126.8(7) . .
C66 C65 Cl3 98.0(6) . .
Cl4 C65 Cl3 112.7(6) . .
C66 C65 H65 105.9 . .
Cl4 C65 H65 105.9 . .
Cl3 C65 H65 105.9 . .
C65 C66 Cl5 98.4(5) . .
C65 C66 Cl6 91.4(5) . .
Cl5 C66 Cl6 96.1(5) . .
C65 C66 H66 121.4 . .
Cl5 C66 H66 121.4 . .
Cl6 C66 H66 121.4 . .
C68 C67 Cl8 114.1(12) . .
C68 C67 Cl7 107.4(13) . .
Cl8 C67 Cl7 103.9(6) . .
C68 C67 H67 110.4 . .
Cl8 C67 H67 110.4 . .
Cl7 C67 H67 110.5 . .
C67 C68 Cl10 118.2(13) . .
C67 C68 Cl9 114.1(10) . .
Cl10 C68 Cl9 112.0(7) . .
C67 C68 H68 103.5 . .
Cl10 C68 H68 103.4 . .
Cl9 C68 H68 103.3 . .
C70 C69 Cl12 104.3(7) . .
C70 C69 Cl11 110.4(7) . .
Cl12 C69 Cl11 115.0(9) . .
C70 C69 H69 109.0 . .
Cl12 C69 H69 109.0 . .
Cl11 C69 H69 109.0 . .
C69 C70 Cl14 113.0(8) . .
C69 C70 Cl13 102.0(7) . .
Cl14 C70 Cl13 116.2(6) . .
C69 C70 H70 108.4 . .
Cl14 C70 H70 108.4 . .
Cl13 C70 H70 108.4 . .
C18 C19A C20A 104.8(10) . .
C18 C19A H19C 110.8 . .
C20A C19A H19C 111.2 . .
C18 C19A H19D 110.7 . .
C20A C19A H19D 110.5 . .
H19C C19A H19D 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.130(5) .
Ni1 N1 2.130(5) 2_656
Ni1 N4 2.135(5) .
Ni1 N4 2.135(5) 2_656
Ni1 Cl1 2.4549(17) .
Ni1 Cl1 2.4549(17) 2_656
Ni2 N5 2.123(4) 2_655
Ni2 N5 2.123(4) .
Ni2 N8 2.141(4) .
Ni2 N8 2.141(4) 2_655
Ni2 Cl2 2.4394(16) 2_655
Ni2 Cl2 2.4394(16) .
N1 C1 1.312(8) .
N1 C5 1.400(9) .
C1 C2 1.348(9) .
C1 H1 0.9500 .
C2 C3 1.413(10) .
C2 H2 0.9500 .
C3 C4 1.353(10) .
C3 C6 1.385(8) .
C4 C5 1.362(10) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.242(8) .
C7 C8 1.430(7) .
C8 C9 1.357(10) .
C8 C15 1.406(11) .
C9 C12 1.407(8) .
C9 C10 1.572(11) .
C10 O1 1.119(9) .
C10 N2 1.459(12) .
N2 C11 1.335(10) .
N2 C18 1.532(8) .
C11 O2 1.204(8) .
C11 C12 1.426(11) .
C12 C13 1.327(12) .
C13 C26 1.419(9) .
C13 C14 1.519(13) .
C14 C15 1.376(10) .
C14 C16 1.487(14) .
C15 C17 1.519(13) .
C16 O3 1.162(10) .
C16 N3 1.479(12) .
N3 C17 1.288(10) .
N3 C22 1.527(13) .
C17 O4 1.207(9) .
C18 C21 1.527(9) .
C18 C19A 1.539(9) .
C18 C19 1.555(9) .
C18 H18 1.0000 .
C19 C20 1.555(9) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C21 H21A 0.9803 .
C21 H21B 0.9803 .
C21 H21C 0.9803 .
C22 C25 1.540(17) .
C22 C23 1.544(18) .
C22 H22 1.0000 .
C23 C24 1.477(18) .
C27 C28 1.435(8) 3_546
C28 C32 1.328(10) .
C28 C27 1.434(8) 3_454
C28 C29 1.440(8) .
C29 C30 1.371(8) .
C29 H29 0.9500 .
C30 N4 1.363(8) .
C30 H30 0.9500 .
N4 C31 1.286(8) .
C31 C32 1.389(8) .
C31 H31 0.9500 .
C32 H32 0.9500 .
N5 C37 1.227(8) .
N5 C33 1.356(9) .
C33 C34 1.421(8) .
C33 H33 0.9500 .
C34 C35 1.335(10) .
C34 H34 0.9500 .
C35 C36 1.358(12) .
C35 C38 1.485(9) .
C36 C37 1.397(10) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.188(9) .
C39 C40 1.399(9) .
C40 C41 1.385(9) .
C40 C49 1.428(10) .
C41 C44 1.367(8) .
C41 C42 1.544(11) .
C42 O5 1.226(9) .
C42 N6 1.391(10) .
N6 C43 1.339(10) .
N6 C50 1.485(8) .
C43 O6 1.272(8) .
C43 C44 1.451(10) .
C44 C45 1.344(9) .
C45 C46 1.425(10) .
C45 C58 1.456(8) .
C46 C49 1.388(8) .
C46 C47 1.525(12) .
C47 O7 1.215(8) .
C47 N7 1.377(8) .
N7 C48 1.388(9) .
N7 C54 1.483(9) .
C48 O8 1.292(8) .
C48 C49 1.410(11) .
C50 C51 1.480(9) .
C50 C53 1.502(9) .
C50 H50 1.0000 .
C51 C52 1.472(10) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C52 H52D 0.9800 .
C52 H52E 0.9800 .
C52 H52F 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.459(10) .
C54 C57 1.506(10) .
C54 H54 1.0000 .
C55 C56 1.531(13) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9801 .
C56 H56B 0.9801 .
C56 H56C 0.9801 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C59 1.150(8) .
C59 C60 1.430(8) 4_656
C60 C64 1.323(9) .
C60 C59 1.430(8) 4_646
C60 C61 1.490(10) .
C61 C62 1.376(8) .
C61 H61 0.9500 .
C62 N8 1.357(7) .
C62 H62 0.9500 .
N8 C63 1.323(8) .
C63 C64 1.405(8) .
C63 H63 0.9500 .
C64 H64 0.9500 .
Cl3 C65 1.701(10) .
Cl4 C65 1.690(8) .
C65 C66 1.624(9) .
C65 H65 1.0000 .
Cl5 C66 1.922(8) .
Cl6 C66 1.955(9) .
C66 H66 1.0000 .
Cl7 C67 1.830(17) .
Cl8 C67 1.736(19) .
C67 C68 1.467(18) .
C67 H67 1.0000 .
Cl9 C68 1.824(16) .
Cl10 C68 1.743(15) .
C68 H68 1.0000 .
Cl11 C69 1.795(11) .
Cl12 C69 1.784(14) .
C69 C70 1.580(15) .
C69 H69 1.0000 .
Cl13 C70 1.752(10) .
Cl14 C70 1.715(11) .
C70 H70 1.0000 .
C19A C20A 1.548(10) .
C19A H19C 0.9900 .
C19A H19D 0.9900 .
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 -0.017 -0.280 -0.017 1447 363 ' '
2 0.368 0.220 -0.132 1447 363 ' '
3 0.483 0.854 0.208 8 1 ' '
4 0.983 0.354 0.208 8 1 ' '
5 0.483 0.337 0.354 8 1 ' '
6 0.983 0.837 0.354 8 1 ' '
7 0.017 0.837 0.646 8 1 ' '
8 0.517 0.337 0.646 8 1 ' '
9 0.017 0.354 0.791 8 1 ' '
10 0.517 0.854 0.791 8 1 ' '
