#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003166.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003166
loop_
_publ_author_name
'Haller, Kenneth J.'
'Rae, A. David'
'Bygott, Alexia M. T.'
'Hockless, David C. R.'
'Ralph, Stephen F.'
'Geue, Rodney J.'
'Sargeson, Alan M.'
_publ_section_title
;Four-component intergrowth structures of the metal-ion cage complexes
 fac-(1,5,9,13,20-pentamethyl-3,7,11,15,18,22-hexaazabicyclo[7.7.7]tricosane)MII
 diperchlorate hydrate, [M(C₂₂H₄₈N₆)](ClO₄)₂.xH₂O,
 M = Ni, Zn
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              380
_journal_page_last               388
_journal_paper_doi               10.1107/S0108768198012968
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni(C~22~H~48~N~6~)](ClO~4~)~2~.xH~2~O'
_chemical_formula_sum            'C22 H48 Cl2 N6 Ni O8'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1770(10)
_cell_length_b                   17.648(2)
_cell_length_c                   17.605(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      39.5
_cell_measurement_theta_min      31.9
_cell_volume                     3116.7(6)
_computing_cell_refinement       'PHILIPS PW1100/20 software'
_computing_data_collection       'MSC/AFC diffractometer control software'
_computing_data_reduction        XTAL_DIFDAT_ADSORB_SORTRF_ADDREF
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'RAELS96 (Rae, 1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Rigaku AFC6R 4-circle diffractometer'
_diffrn_measurement_method       'ω/2θ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9441
_diffrn_reflns_theta_max         60.50
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        4.6
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.96
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   'analytical  (de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1404.1
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.91
_refine_ls_goodness_of_fit_obs   2.55
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4104
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.133
_refine_ls_R_factor_obs          0.074
_refine_ls_shift/esd_max         0.32
_refine_ls_shift/esd_mean        0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[σ²(Fo)+(0.04Fo)²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.137
_refine_ls_wR_factor_obs         0.121
_reflns_number_observed          4104
_reflns_number_total             9441
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ta0004.cif
_cod_data_source_block           Ni
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-08

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo)+(0.04Fo)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(Fo)+(0.04Fo)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3117.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22 H48 Cl2 N6 O8 Ni'
_cod_database_code               2003166
_cod_database_fobs_code          2003166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'1/2-x, 1/2-y, -z'
'x+1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
Ni Ni 0.5038(5) 0.15880(10) 0.2506(3) 0.0470(10) Uani d . . 0.299(4)
C1 C 0.8115(7) 0.1517(3) 0.0825(4) 0.091(2) Uani d . . 0.299(4)
C2 C 0.7099(6) 0.1541(2) 0.1378(4) 0.0630(10) Uani d . . 0.299(4)
C3 C 0.2996(6) 0.1635(2) 0.3697(4) 0.0630(10) Uani d . . 0.299(4)
C4 C 0.2026(7) 0.1656(3) 0.4276(4) 0.091(2) Uani d . . 0.299(4)
C11 C 0.6535(6) 0.2340(3) 0.1366(4) 0.0670(10) Uani d . . 0.299(4)
N12 N 0.5219(6) 0.2387(2) 0.1618(4) 0.0590(10) Uani d . . 0.299(4)
C13 C 0.4795(7) 0.3186(3) 0.1690(4) 0.079(2) Uani d . . 0.299(4)
C14 C 0.5272(7) 0.3529(2) 0.2469(4) 0.082(2) Uani d . . 0.299(4)
C14a C 0.507(2) 0.4390(3) 0.2407(7) 0.141(2) Uani d . . 0.299(4)
C15 C 0.4547(8) 0.3236(3) 0.3085(4) 0.079(2) Uani d . . 0.299(4)
N16 N 0.4878(6) 0.2443(2) 0.3345(3) 0.0590(10) Uani d . . 0.299(4)
C17 C 0.4058(6) 0.2233(3) 0.3944(4) 0.0670(10) Uani d . . 0.299(4)
C21 C 0.7834(6) 0.1337(3) 0.2177(4) 0.0640(10) Uani d . . 0.299(4)
N22 N 0.7165(5) 0.1594(3) 0.2816(3) 0.0520(10) Uani d . . 0.299(4)
C23 C 0.7829(6) 0.1274(3) 0.3565(4) 0.073(2) Uani d . . 0.299(4)
C24 C 0.7304(6) 0.0513(3) 0.3754(4) 0.080(2) Uani d . . 0.299(4)
C24a C 0.8288(7) 0.0155(6) 0.4412(6) 0.1300(10) Uani d . . 0.299(4)
C25 C 0.5963(6) 0.0579(4) 0.3998(4) 0.0790(10) Uani d . . 0.299(4)
N26 N 0.4824(6) 0.0767(3) 0.3374(4) 0.0610(10) Uani d . . 0.299(4)
C27 C 0.3586(6) 0.0842(3) 0.3725(4) 0.074(2) Uani d . . 0.299(4)
C31 C 0.6010(6) 0.0966(3) 0.1100(4) 0.074(2) Uani d . . 0.299(4)
N32 N 0.5213(6) 0.0712(2) 0.1686(4) 0.0610(10) Uani d . . 0.299(4)
C33 C 0.3995(6) 0.0299(3) 0.1318(4) 0.0790(10) Uani d . . 0.299(4)
C34 C 0.2796(6) 0.0797(3) 0.1087(4) 0.080(2) Uani d . . 0.299(4)
C34a C 0.1756(7) 0.0355(5) 0.0526(6) 0.1300(10) Uani d . . 0.299(4)
C35 C 0.2153(6) 0.1057(4) 0.1750(4) 0.073(2) Uani d . . 0.299(4)
N36 N 0.2907(5) 0.1647(3) 0.2254(4) 0.0520(10) Uani d . . 0.299(4)
C37 C 0.2187(6) 0.1813(3) 0.2910(4) 0.0640(10) Uani d . . 0.299(4)
ClA Cl 0.9027(9) 0.3535(3) 0.3664(3) 0.144(4) Uani d . . 0.299(4)
O1A O 0.891(2) 0.2826(7) 0.3321(13) 0.273(7) Uani d . . 0.299(4)
O2A O 0.818(2) 0.3581(14) 0.4202(11) 0.417(16) Uani d . . 0.299(4)
O3A O 1.0331(12) 0.3647(12) 0.4026(12) 0.240(7) Uani d . . 0.299(4)
O4A O 0.869(2) 0.4088(10) 0.3105(10) 0.238(6) Uani d . . 0.299(4)
ClB Cl 0.0678(6) 0.3433(3) 0.1148(6) 0.251(15) Uani d . . 0.299(4)
O1B O 0.1135(13) 0.3019(8) 0.1809(8) 0.176(10) Uani d . . 0.299(4)
O2B O 0.068(2) 0.2978(8) 0.0506(8) 0.53(2) Uani d . . 0.299(4)
O3B O -0.0608(8) 0.3683(8) 0.1166(12) 0.72(5) Uani d . . 0.299(4)
O4B O 0.1505(10) 0.4051(5) 0.1111(10) 0.190(14) Uani d . . 0.299(4)
Ni Ni 0.4986(3) 0.15850(10) 0.2589(2) 0.0470(10) Uani d . . 0.306(4)
C1" C 0.8069(7) 0.1511(5) 0.0913(4) 0.091(2) Uani d . . 0.306(4)
C2" C 0.7052(5) 0.1536(3) 0.1464(3) 0.0630(10) Uani d . . 0.306(4)
C3" C 0.2940(5) 0.1636(3) 0.3777(3) 0.0630(10) Uani d . . 0.306(4)
C4" C 0.1968(7) 0.1658(5) 0.4355(4) 0.091(2) Uani d . . 0.306(4)
C11" C 0.6480(6) 0.2334(3) 0.1445(4) 0.0670(10) Uani d . . 0.306(4)
N12" N 0.5162(6) 0.2379(3) 0.1695(3) 0.0590(10) Uani d . . 0.306(4)
C13" C 0.4730(7) 0.3178(3) 0.1761(4) 0.079(2) Uani d . . 0.306(4)
C14" C 0.5202(8) 0.3527(2) 0.2537(5) 0.082(2) Uani d . . 0.306(4)
C14a" C 0.499(3) 0.4387(3) 0.2468(8) 0.141(2) Uani d . . 0.306(4)
C15" C 0.4477(8) 0.3237(3) 0.3155(5) 0.079(2) Uani d . . 0.306(4)
N16" N 0.4815(6) 0.2446(2) 0.3421(3) 0.0590(10) Uani d . . 0.306(4)
C17" C 0.3996(6) 0.2238(4) 0.4021(3) 0.0670(10) Uani d . . 0.306(4)
C21" C 0.7787(5) 0.1339(3) 0.2264(3) 0.0640(10) Uani d . . 0.306(4)
N22" N 0.7113(4) 0.1599(3) 0.2901(3) 0.0520(10) Uani d . . 0.306(4)
C23" C 0.7778(6) 0.1286(4) 0.3653(3) 0.073(2) Uani d . . 0.306(4)
C24" C 0.7259(6) 0.0525(4) 0.3847(4) 0.080(2) Uani d . . 0.306(4)
C24a" C 0.8245(8) 0.0174(7) 0.4509(6) 0.1300(10) Uani d . . 0.306(4)
C25" C 0.5917(6) 0.0589(4) 0.4090(4) 0.0790(10) Uani d . . 0.306(4)
N26" N 0.4777(6) 0.0770(3) 0.3463(3) 0.0610(10) Uani d . . 0.306(4)
C27" C 0.3538(6) 0.0845(4) 0.3812(4) 0.074(2) Uani d . . 0.306(4)
C31" C 0.5969(6) 0.0957(4) 0.1190(4) 0.074(2) Uani d . . 0.306(4)
N32" N 0.5172(6) 0.0705(3) 0.1776(3) 0.0610(10) Uani d . . 0.306(4)
C33" C 0.3959(6) 0.0287(3) 0.1410(4) 0.0790(10) Uani d . . 0.306(4)
C34" C 0.2755(6) 0.0780(4) 0.1175(4) 0.080(2) Uani d . . 0.306(4)
C34a" C 0.1721(8) 0.0331(7) 0.0616(6) 0.1300(10) Uani d . . 0.306(4)
C35" C 0.2108(6) 0.1042(4) 0.1835(4) 0.073(2) Uani d . . 0.306(4)
N36" N 0.2855(4) 0.1638(3) 0.2335(3) 0.0520(10) Uani d . . 0.306(4)
C37" C 0.2131(5) 0.1807(4) 0.2989(3) 0.0640(10) Uani d . . 0.306(4)
ClC Cl 0.0909(8) 0.3542(3) 0.1323(3) 0.144(5) Uani d . . 0.306(4)
O1C O 0.104(2) 0.2845(6) 0.1690(11) 0.268(4) Uani d . . 0.306(4)
O2C O 0.1819(18) 0.3596(12) 0.0821(10) 0.407(18) Uani d . . 0.306(4)
O3C O -0.0373(11) 0.3613(11) 0.0912(11) 0.250(7) Uani d . . 0.306(4)
O4C O 0.115(2) 0.4115(9) 0.1867(9) 0.243(7) Uani d . . 0.306(4)
ClD Cl 0.8649(6) 0.3201(3) 0.4266(2) 0.129(6) Uani d . . 0.306(4)
O1D O 0.8875(11) 0.2915(6) 0.3566(4) 0.137(5) Uani d . . 0.306(4)
O2D O 0.9043(11) 0.3953(3) 0.4332(6) 0.135(5) Uani d . . 0.306(4)
O3D O 0.7302(7) 0.3149(7) 0.4305(7) 0.208(9) Uani d . . 0.306(4)
O4D O 0.9375(12) 0.2786(5) 0.4862(5) 0.236(15) Uani d . . 0.306(4)
Ow O 0.6538(15) -0.0784(7) 0.2480(8) 0.145(4) Uani d . . 0.306(4)
H1C1 H 0.8500 0.0996 0.0824 0.091 Uani c C1 . 0.299
H2C1 H 0.7661 0.1650 0.0293 0.091 Uani c C1 . 0.299
H3C1 H 0.8845 0.1889 0.0999 0.091 Uani c C1 . 0.299
H1C4 H 0.1312 0.1268 0.4130 0.091 Uani c C4 . 0.299
H2C4 H 0.2521 0.1543 0.4804 0.091 Uani c C4 . 0.299
H3C4 H 0.1613 0.2170 0.4272 0.091 Uani c C4 . 0.299
H1C11 H 0.7178 0.2664 0.1716 0.067 Uani c C11 . 0.299
H2C11 H 0.6438 0.2539 0.0828 0.067 Uani c C11 . 0.299
H1C13 H 0.3798 0.3204 0.1587 0.079 Uani c C13 . 0.299
H2C13 H 0.5153 0.3496 0.1295 0.079 Uani c C13 . 0.299
H1C14 H 0.6245 0.3422 0.2623 0.082 Uani c C14 . 0.299
H1C14a H 0.5545 0.4595 0.1999 0.141 Uani c C14a . 0.299
H2C14a H 0.4095 0.4504 0.2269 0.141 Uani c C14a . 0.299
H3C14a H 0.5432 0.4631 0.2912 0.141 Uani c C14a . 0.299
H1C15 H 0.3624 0.3146 0.2800 0.079 Uani c C15 . 0.299
H2C15 H 0.4498 0.3467 0.3598 0.079 Uani c C15 . 0.299
H1C17 H 0.3605 0.2701 0.4089 0.067 Uani c C17 . 0.299
H2C17 H 0.4674 0.2037 0.4405 0.067 Uani c C17 . 0.299
H1C21 H 0.7925 0.0773 0.2208 0.064 Uani c C21 . 0.299
H2C21 H 0.8740 0.1573 0.2245 0.064 Uani c C21 . 0.299
H1C23 H 0.7701 0.1636 0.3983 0.073 Uani c C23 . 0.299
H2C23 H 0.8802 0.1221 0.3548 0.073 Uani c C23 . 0.299
H1C24 H 0.7224 0.0180 0.3289 0.080 Uani c C24 . 0.299
H1C24a H 0.9184 0.0109 0.4254 0.130 Uani c C24a . 0.299
H2C24a H 0.8360 0.0482 0.4881 0.130 Uani c C24a . 0.299
H3C24a H 0.7962 -0.0359 0.4530 0.130 Uani c C24a . 0.299
H1C25 H 0.6015 0.1070 0.4285 0.079 Uani c C25 . 0.299
H2C25 H 0.5509 0.0192 0.4277 0.079 Uani c C25 . 0.299
H1C27 H 0.3806 0.0685 0.4277 0.074 Uani c C27 . 0.299
H2C27 H 0.2896 0.0493 0.3444 0.074 Uani c C27 . 0.299
H1C31 H 0.5385 0.1199 0.0663 0.074 Uani c C31 . 0.299
H2C31 H 0.6440 0.0510 0.0912 0.074 Uani c C31 . 0.299
H1C33 H 0.3773 -0.0089 0.1690 0.079 Uani c C33 . 0.299
H2C33 H 0.4197 0.0040 0.0845 0.079 Uani c C33 . 0.299
H1C34 H 0.3071 0.1253 0.0815 0.080 Uani c C34 . 0.299
H1C34a H 0.2164 0.0177 0.0079 0.130 Uani c C34a . 0.299
H2C34a H 0.1445 -0.0092 0.0796 0.130 Uani c C34a . 0.299
H3C34a H 0.0980 0.0692 0.0335 0.130 Uani c C34a . 0.299
H1C35 H 0.2316 0.0616 0.2111 0.073 Uani c C35 . 0.299
H2C35 H 0.1230 0.1255 0.1744 0.073 Uani c C35 . 0.299
H1C37 H 0.1353 0.1503 0.2841 0.064 Uani c C37 . 0.299
H2C37 H 0.1951 0.2364 0.2895 0.064 Uani c C37 . 0.299
H1N12 H 0.4584 0.2192 0.1164 0.059 Uani c N12 . 0.299
H1N22 H 0.7390 0.2146 0.2863 0.052 Uani c N22 . 0.299
H1N32 H 0.5777 0.0315 0.1989 0.061 Uani c N32 . 0.299
H1N16 H 0.5804 0.2484 0.3642 0.059 Uani c N16 . 0.299
H1N26 H 0.4674 0.0283 0.3076 0.061 Uani c N26 . 0.299
H1N36 H 0.2746 0.2115 0.1932 0.052 Uani c N36 . 0.299
H1C1" H 0.8459 0.0990 0.0916 0.091 Uani c C1" . 0.306
H2C1" H 0.7616 0.1639 0.0379 0.091 Uani c C1" . 0.306
H3C1" H 0.8796 0.1886 0.1084 0.091 Uani c C1" . 0.306
H1C4" H 0.1257 0.1268 0.4211 0.091 Uani c C4" . 0.306
H2C4" H 0.2462 0.1550 0.4884 0.091 Uani c C4" . 0.306
H3C4" H 0.1550 0.2172 0.4347 0.091 Uani c C4" . 0.306
H1C11" H 0.7119 0.2662 0.1793 0.067 Uani c C11" . 0.306
H2C11" H 0.6383 0.2529 0.0905 0.067 Uani c C11" . 0.306
H1C13" H 0.3733 0.3193 0.1656 0.079 Uani c C13" . 0.306
H2C13" H 0.5086 0.3486 0.1364 0.079 Uani c C13" . 0.306
H1C14" H 0.6176 0.3423 0.2693 0.082 Uani c C14" . 0.306
H1C14a" H 0.5466 0.4590 0.2059 0.141 Uani c C14a" . 0.306
H2C14a" H 0.4015 0.4498 0.2328 0.141 Uani c C14a" . 0.306
H3C14a" H 0.5350 0.4633 0.2972 0.141 Uani c C14a" . 0.306
H1C15" H 0.3556 0.3142 0.2869 0.079 Uani c C15" . 0.306
H2C15" H 0.4424 0.3471 0.3666 0.079 Uani c C15" . 0.306
H1C17" H 0.3537 0.2706 0.4161 0.067 Uani c C17" . 0.306
H2C17" H 0.4612 0.2046 0.4484 0.067 Uani c C17" . 0.306
H1C21" H 0.7882 0.0776 0.2300 0.064 Uani c C21" . 0.306
H2C21" H 0.8690 0.1578 0.2332 0.064 Uani c C21" . 0.306
H1C23" H 0.7646 0.1651 0.4068 0.073 Uani c C23" . 0.306
H2C23" H 0.8751 0.1235 0.3638 0.073 Uani c C23" . 0.306
H1C24" H 0.7184 0.0188 0.3385 0.080 Uani c C24" . 0.306
H1C24a" H 0.9142 0.0129 0.4352 0.130 Uani c C24a" . 0.306
H2C24a" H 0.8312 0.0505 0.4975 0.130 Uani c C24a" . 0.306
H3C24a" H 0.7924 -0.0340 0.4630 0.130 Uani c C24a" . 0.306
H1C25" H 0.5963 0.1082 0.4373 0.079 Uani c C25" . 0.306
H2C25" H 0.5465 0.0203 0.4371 0.079 Uani c C25" . 0.306
H1C27" H 0.3758 0.0692 0.4366 0.074 Uani c C27" . 0.306
H2C27" H 0.2852 0.0492 0.3533 0.074 Uani c C27" . 0.306
H1C31" H 0.5343 0.1185 0.0751 0.074 Uani c C31" . 0.306
H2C31" H 0.6404 0.0500 0.1006 0.074 Uani c C31" . 0.306
H1C33" H 0.3739 -0.0099 0.1785 0.079 Uani c C33" . 0.306
H2C33" H 0.4164 0.0025 0.0940 0.079 Uani c C33" . 0.306
H1C34" H 0.3026 0.1235 0.0900 0.080 Uani c C34" . 0.306
H1C34a" H 0.2133 0.0151 0.0171 0.130 Uani c C34a" . 0.306
H2C34a" H 0.1413 -0.0115 0.0890 0.130 Uani c C34a" . 0.306
H3C34a" H 0.0942 0.0665 0.0422 0.130 Uani c C34a" . 0.306
H1C35" H 0.2274 0.0605 0.2199 0.073 Uani c C35" . 0.306
H2C35" H 0.1183 0.1238 0.1826 0.073 Uani c C35" . 0.306
H1C37" H 0.1300 0.1494 0.2922 0.064 Uani c C37" . 0.306
H2C37" H 0.1890 0.2356 0.2969 0.064 Uani c C37" . 0.306
H1N12" H 0.4531 0.2180 0.1242 0.059 Uani c N12" . 0.306
H1N22" H 0.7332 0.2152 0.2944 0.052 Uani c N22" . 0.306
H1N32" H 0.5739 0.0312 0.2083 0.061 Uani c N32" . 0.306
H1N16" H 0.5740 0.2491 0.3718 0.059 Uani c N16" . 0.306
H1N26" H 0.4633 0.0284 0.3169 0.061 Uani c N26" . 0.306
H1N36" H 0.2691 0.2103 0.2009 0.052 Uani c N36" . 0.306
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
Ni Ni -3.029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N12 Ni N16 . . . 93.70(10) no
N12 Ni N22 . . . 88.6(2) no
N12 Ni N26 . . . 178.4(2) no
N12 Ni N32 . . . 87.4(2) no
N12 Ni N36 . . . 91.5(2) no
N16 Ni N22 . . . 90.7(2) no
N16 Ni N26 . . . 87.5(2) no
N16 Ni N32 . . . 178.7(2) no
N16 Ni N36 . . . 85.2(2) no
N22 Ni N26 . . . 92.40(10) no
N22 Ni N32 . . . 88.9(2) no
N22 Ni N36 . . . 175.90(10) no
N26 Ni N32 . . . 91.30(10) no
N26 Ni N36 . . . 87.7(2) no
N32 Ni N36 . . . 95.30(10) no
C1 C2 C11 . . . 108.1(3) no
C1 C2 C21 . . . 107.5(3) no
C1 C2 C31 . . . 108.0(3) no
C11 C2 C21 . . . 111.0(3) no
C11 C2 C31 . . . 111.1(3) no
C21 C2 C31 . . . 110.9(3) no
C4 C3 C17 . . . 107.4(3) no
C4 C3 C27 . . . 107.2(3) no
C4 C3 C37 . . . 106.9(3) no
C17 C3 C27 . . . 111.8(3) no
C17 C3 C37 . . . 111.6(3) no
C27 C3 C37 . . . 111.7(3) no
C2 C11 N12 . . . 113.9(4) no
Ni N12 C11 . . . 112.1(3) no
Ni N12 C13 . . . 120.1(3) no
C11 N12 C13 . . . 111.5(3) no
N12 C13 C14 . . . 113.9(3) no
C13 C14 C14a . . . 108.3(4) no
C13 C14 C15 . . . 113.4(4) no
C14a C14 C15 . . . 108.4(4) no
C14 C15 N16 . . . 115.5(3) no
Ni N16 C15 . . . 119.4(3) no
Ni N16 C17 . . . 115.4(3) no
C15 N16 C17 . . . 108.9(3) no
C3 C17 N16 . . . 115.0(4) no
C2 C21 N22 . . . 114.4(4) no
Ni N22 C21 . . . 112.3(3) no
Ni N22 C23 . . . 120.8(3) no
C21 N22 C23 . . . 111.0(3) no
N22 C23 C24 . . . 114.2(3) no
C23 C24 C24a . . . 108.9(3) no
C23 C24 C25 . . . 111.6(5) no
C24a C24 C25 . . . 108.9(3) no
C24 C25 N26 . . . 115.9(3) no
Ni N26 C25 . . . 121.0(3) no
Ni N26 C27 . . . 115.3(3) no
C25 N26 C27 . . . 108.6(3) no
C3 C27 N26 . . . 115.0(4) no
C2 C31 N32 . . . 115.6(4) no
Ni N32 C31 . . . 111.5(3) no
Ni N32 C33 . . . 119.2(3) no
C31 N32 C33 . . . 111.0(3) no
N32 C33 C34 . . . 114.2(3) no
C33 C34 C34a . . . 108.5(3) no
C33 C34 C35 . . . 114.1(5) no
C34a C34 C35 . . . 108.2(3) no
C34 C35 N36 . . . 115.3(3) no
Ni N36 C35 . . . 119.3(3) no
Ni N36 C37 . . . 117.4(3) no
C35 N36 C37 . . . 109.0(3) no
C3 C37 N36 . . . 113.7(4) no
N22 O1A ClA . . . 145.7(13) no
C21 N22 O1A . . . 97.4(5) no
C23 N22 O1A . . . 81.2(5) no
Ni N22 O1A . . . 129.3(4) no
N36 O1B ClB . . . 137.4(9) no
C35 N36 O1B . . . 100.3(4) no
C37 N36 O1B . . . 72.4(4) no
Ni N36 O1B . . . 128.9(3) no
N36" O1C ClC . . . 146.7(12) no
C35" N36 O1C . . . 93.4(5) no
C37" N36 O1C . . . 78.1(5) no
Ni" N36" O1C . . . 131.6(4) no
N22" O1D ClD . . . 116.4(5) no
C21" N22" O1D . . . 102.1(3) no
C23" N22" O1D . . . 78.0(3) no
Ni" N22" O1D . . . 127.7(3) no
N16" O3D ClD . . . 139.0(5) no
C15" N16" O3D . . . 84.6(4) no
C17" N16" O3D . . . 104.8(3) no
Ni" N16" O3D . . . 119.3(3) no
C31" N32" Ow . . . 105.6(4) no
C33" N32" Ow . . . 92.1(4) no
Ni" N32" Ow . . . 115.3(3) no
N32" Ow O4C . . 6_545 80.6(4) no
N32" Ow O1D . . 6_645 113.7(4) no
O4C Ow O1D 6_545 . 6_645 98.3(6) no
Ow O1D ClD . 6_645 6_645 104.3(6) no
Ow O4C ClC . 6_545 6_545 103.5(9) no
N12 Ni C2 . . . 53.30(10) no
N22 Ni C2 . . . 53.40(10) no
N32 Ni C2 . . . 53.90(10) no
N16 Ni C3 . . . 52.70(10) no
N26 Ni C3 . . . 52.70(10) no
N36 Ni C3 . . . 52.10(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_distance
_geom_bond_publ_flag
Ni N12 . 2.136(2) yes
Ni N16 . 2.137(2) yes
Ni N22 . 2.142(2) yes
Ni N26 . 2.143(2) yes
Ni N32 . 2.143(2) yes
Ni N36 . 2.141(2) yes
C1 C2 . 1.535(5) yes
C3 C4 . 1.535(5) yes
C2 C11 . 1.522(3) yes
C11 N12 . 1.483(4) yes
N12 C13 . 1.488(4) yes
C13 C14 . 1.503(3) yes
C14 C14a . 1.534(4) yes
C14 C15 . 1.503(3) yes
C15 N16 . 1.493(4) yes
C3 C17 . 1.521(3) yes
N16 C17 . 1.498(4) yes
C2 C21 . 1.520(3) yes
C21 N22 . 1.482(4) yes
N22 C23 . 1.488(4) yes
C23 C24 . 1.503(3) yes
C24 C24a . 1.534(4) yes
C24 C25 . 1.503(3) yes
C25 N26 . 1.494(4) yes
C3 C27 . 1.520(3) yes
N26 C27 . 1.499(4) yes
C2 C31 . 1.521(3) yes
C31 N32 . 1.484(4) yes
N32 C33 . 1.488(4) yes
C33 C34 . 1.503(3) yes
C34 C34a . 1.534(4) yes
C34 C35 . 1.503(3) yes
C35 N36 . 1.494(4) yes
C3 C37 . 1.520(3) yes
N36 C37 . 1.497(4) yes
ClA O1A . 1.386(3) yes
N22 O1A . 2.853(15) yes
N36 O1B . 3.042(13) yes
N36" O1C . 2.919(14) yes
N22" O1D . 3.044(11) yes
N16" O3D . 3.007(10) yes
N32" Ow . 3.129(13) yes
O4C Ow 6_545 3.14(3) yes
O1D Ow 6_645 2.929(17) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
N12 C2 C3 N16 -62.1(2) no
N22 C2 C3 N26 -62.7(2) no
N32 C2 C3 N36 -62.4(2) no
C11 N12 Ni N16 115.6(3) no
C13 N12 Ni N16 -18.4(4) no
C11 N12 Ni N22 25.0(3) no
C13 N12 Ni N22 -109.0(4) no
C11 N12 Ni N32 -63.9(3) no
C13 N12 Ni N32 162.1(4) no
C11 N12 Ni N36 -159.2(3) no
C13 N12 Ni N36 66.9(4) no
C15 N16 Ni N12 16.9(4) no
C17 N16 Ni N12 149.6(3) no
C15 N16 Ni N22 105.5(4) no
C17 N16 Ni N22 -121.8(3) no
C15 N16 Ni N26 197.9(4) no
C17 N16 Ni N26 -29.4(3) no
C15 N16 Ni N36 -74.2(4) no
C17 N16 Ni N36 58.5(3) no
C21 N22 Ni N12 -60.8(3) no
C23 N22 Ni N12 -194.8(4) no
C21 N22 Ni N16 -154.5(3) no
C23 N22 Ni N16 71.4(4) no
C21 N22 Ni N26 118.0(3) no
C23 N22 Ni N26 -16.1(4) no
C21 N22 Ni N32 26.7(3) no
C23 N22 Ni N32 -107.4(4) no
C25 N26 Ni N16 -77.3(4) no
C27 N26 Ni N16 56.7(3) no
C25 N26 Ni N22 13.3(4) no
C27 N26 Ni N22 147.3(3) no
C25 N26 Ni N32 102.2(4) no
C27 N26 Ni N32 -123.8(3) no
C25 N26 Ni N36 197.4(4) no
C27 N26 Ni N36 -28.6(3) no
C31 N32 Ni N12 28.6(3) no
C33 N32 Ni N12 -102.9(4) no
C31 N32 Ni N22 -60.0(3) no
C33 N32 Ni N22 -191.5(4) no
C31 N32 Ni N26 -152.4(3) no
C33 N32 Ni N26 76.2(4) no
C31 N32 Ni N36 119.8(3) no
C33 N32 Ni N36 -11.6(4) no
C35 N36 Ni N12 97.4(4) no
C37 N36 Ni N12 -127.3(3) no
C35 N36 Ni N16 191.0(4) no
C37 N36 Ni N16 -33.6(3) no
C35 N36 Ni N26 -81.3(4) no
C37 N36 Ni N26 54.0(3) no
C35 N36 Ni N32 9.8(4) no
C37 N36 Ni N32 145.2(3) no
N12 C11 C2 C1 -202.2(4) no
N12 C11 C2 C21 -84.6(4) no
N12 C11 C2 C31 39.4(5) no
N22 C21 C2 C1 159.0(4) no
N22 C21 C2 C11 41.0(5) no
N22 C21 C2 C31 -83.1(4) no
N32 C31 C2 C1 159.5(4) no
N32 C31 C2 C11 -82.1(4) no
N32 C31 C2 C21 41.9(5) no
N16 C17 C3 C4 195.6(3) no
N16 C17 C3 C27 78.3(4) no
N16 C17 C3 C37 -47.6(5) no
N26 C27 C3 C4 196.5(4) no
N26 C27 C3 C17 -46.1(5) no
N26 C27 C3 C37 79.7(4) no
N36 C37 C3 C4 193.0(3) no
N36 C37 C3 C17 75.9(4) no
N36 C37 C3 C27 -50.1(5) no
Ni N12 C11 C2 34.8(4) no
C13 N12 C11 C2 172.8(3) no
C14 C13 N12 Ni 45.8(5) no
C14 C13 N12 C11 -88.5(5) no
C14a C14 C13 N12 166.4(8) no
C15 C14 C13 N12 -73.2(5) no
N16 C15 C14 C13 72.6(7) no
N16 C15 C14 C14a -167.1(9) no
Ni N16 C15 C14 -43.5(7) no
C17 N16 C15 C14 -178.9(5) no
C3 C17 N16 Ni -26.0(4) no
C3 C17 N16 C15 111.4(4) no
Ni N22 C21 C2 32.7(4) no
C23 N22 C21 C2 171.3(3) no
C24 C23 N22 Ni 46.4(5) no
C24 C23 N22 C21 -88.2(5) no
C24a C24 C23 N22 165.1(5) no
C25 C24 C23 N22 -74.6(5) no
N26 C25 C24 C23 71.8(6) no
N26 C25 C24 C24a 192.1(6) no
Ni N26 C25 C24 -40.9(6) no
C27 N26 C25 C24 -177.6(5) no
C3 C27 N26 Ni -25.6(5) no
C3 C27 N26 C25 113.8(4) no
Ni N32 C31 C2 31.2(5) no
C33 N32 C31 C2 166.7(3) no
C34 C33 N32 Ni 41.5(6) no
C34 C33 N32 C31 -90.2(5) no
C34a C34 C33 N32 164.3(6) no
C35 C34 C33 N32 -75.0(5) no
N36 C35 C34 C33 73.1(6) no
N36 C35 C34 C34a -166.0(6) no
Ni N36 C35 C34 -38.0(6) no
C37 N36 C35 C34 -176.7(4) no
C3 C37 N36 Ni -21.2(4) no
C3 C37 N36 C35 118.4(4) no
