#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/71/2207196.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_2207196
loop_
_publ_author_name
'Song, Rui-Feng'
'Li, Jian-Rong'
'Zou, Ru-Qiang'
_publ_section_title
;
 Bis{2-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine}nickel(II)
 bis(perchlorate) chloroform disolvate
;
_journal_coeditor_code           CV6583
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2305
_journal_page_last               m2307
_journal_paper_doi               10.1107/S1600536805032046
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C14 H12 N4)2] (Cl O4)2, 2C H Cl3'
_chemical_formula_moiety         'C28 H24 N8 Ni 2+, 2Cl O4 -, 2C H Cl3'
_chemical_formula_sum            'C30 H26 Cl8 N8 Ni O8'
_chemical_formula_weight         968.90
_chemical_name_systematic
;
Bis{2-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine}nickel(II) bis(perchlorate)
chloroform disolvate
;
_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'
_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                 116.551(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.297(6)
_cell_length_b                   17.257(5)
_cell_length_c                   23.801(7)
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.6076
_cell_measurement_theta_min      2.9857
_cell_volume                     8192(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23272
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.7432
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8395
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0746P)²+8.6393P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                4749
_reflns_number_total             8395
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6583.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     ' -C 2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207196
_cod_database_fobs_code          2207196
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ni1 0.0000 1.28352(5) -0.2500 0.0438(2) Uani d S 1 . . Ni
Ni2 0.5000 0.75080(4) 0.2500 0.0379(2) Uani d S 1 . . Ni
N1 0.06784(18) 1.2008(2) -0.18690(17) 0.0484(9) Uani d . 1 . . N
N2 -0.0297(2) 1.2772(2) -0.1824(2) 0.0614(11) Uani d . 1 . . N
N3 -0.0704(2) 1.3185(3) -0.1688(2) 0.0750(13) Uani d . 1 . . N
N4 -0.07487(19) 1.3747(2) -0.2917(2) 0.0575(10) Uani d . 1 . . N
N5 0.51876(16) 0.83151(19) 0.19123(16) 0.0433(8) Uani d . 1 . . N
N6 0.41159(16) 0.75905(19) 0.17589(16) 0.0417(8) Uani d . 1 . . N
N7 0.35199(16) 0.7249(2) 0.16049(16) 0.0451(8) Uani d . 1 . . N
N8 0.54203(18) 0.6570(2) 0.21789(16) 0.0443(8) Uani d . 1 . . N
Cl1 0.22217(5) 0.85253(7) 0.21369(5) 0.0527(3) Uani d . 1 . . Cl
Cl2 0.31475(7) 0.94498(8) -0.07571(6) 0.0636(4) Uani d D 1 . . Cl
Cl3 0.0704(9) 0.9713(9) 0.0293(5) 0.220(7) Uani d PD 0.446(12) A 1 Cl
Cl4 0.0794(6) 0.8234(7) -0.0067(6) 0.182(5) Uani d PD 0.446(12) A 1 Cl
Cl5 0.1768(6) 0.9234(7) -0.0014(6) 0.166(5) Uani d PD 0.446(12) A 1 Cl
Cl3' 0.1260(7) 0.9974(4) 0.0607(4) 0.177(4) Uani d PD 0.554(12) A 2 Cl
Cl4' 0.0536(5) 0.8596(10) -0.0089(5) 0.267(8) Uani d PD 0.554(12) A 2 Cl
Cl5' 0.1765(5) 0.9079(5) -0.0035(4) 0.136(3) Uani d PD 0.554(12) A 2 Cl
Cl6 0.37780(18) 1.29730(18) -0.09952(14) 0.1876(13) Uani d . 1 . . Cl
Cl7 0.25214(15) 1.30647(17) -0.08823(15) 0.1887(14) Uani d . 1 . . Cl
Cl8 0.33786(12) 1.17873(15) -0.04279(14) 0.1537(10) Uani d . 1 . . Cl
C1 0.1137(2) 1.1599(3) -0.1955(2) 0.0562(12) Uani d . 1 . . C
H1A 0.1149 1.1636 -0.2340 0.067 Uiso calc R 1 . . H
C2 0.1590(3) 1.1127(3) -0.1507(3) 0.0696(14) Uani d . 1 . . C
H2A 0.1908 1.0858 -0.1583 0.083 Uiso calc R 1 . . H
C3 0.1571(3) 1.1056(3) -0.0943(3) 0.0754(16) Uani d . 1 . . C
H3A 0.1874 1.0736 -0.0630 0.090 Uiso calc R 1 . . H
C4 0.1094(3) 1.1467(3) -0.0844(2) 0.0679(14) Uani d . 1 . . C
H4A 0.1071 1.1427 -0.0464 0.081 Uiso calc R 1 . . H
C5 0.0656(2) 1.1936(3) -0.1317(2) 0.0531(11) Uani d . 1 . . C
C6 0.0131(3) 1.2408(3) -0.1274(2) 0.0651(14) Uani d . 1 . . C
C7 -0.0034(3) 1.2628(4) -0.0811(3) 0.095(2) Uani d . 1 . . C
H7A 0.0177 1.2480 -0.0391 0.113 Uiso calc R 1 . . H
C8 -0.0582(3) 1.3122(4) -0.1093(3) 0.0810(17) Uani d . 1 . . C
H8A -0.0816 1.3360 -0.0901 0.097 Uiso calc R 1 . . H
C9 -0.1293(3) 1.3516(4) -0.2194(3) 0.0813(17) Uani d . 1 . . C
H9A -0.1507 1.3856 -0.2013 0.098 Uiso calc R 1 . . H
H9B -0.1605 1.3099 -0.2404 0.098 Uiso calc R 1 . . H
C10 -0.1183(2) 1.3977(3) -0.2694(3) 0.0628(14) Uani d . 1 . . C
C11 -0.1607(3) 1.4589(3) -0.2958(3) 0.0759(16) Uani d . 1 . . C
H11A -0.1892 1.4749 -0.2791 0.091 Uiso calc R 1 . . H
C12 -0.1613(3) 1.4969(3) -0.3469(4) 0.091(2) Uani d . 1 . . C
H12A -0.1905 1.5380 -0.3653 0.110 Uiso calc R 1 . . H
C13 -0.1183(3) 1.4729(3) -0.3699(3) 0.0834(18) Uani d . 1 . . C
H13A -0.1179 1.4970 -0.4046 0.100 Uiso calc R 1 . . H
C14 -0.0761(3) 1.4128(3) -0.3408(3) 0.0747(16) Uani d . 1 . . C
H14A -0.0463 1.3974 -0.3563 0.090 Uiso calc R 1 . . H
C15 0.5765(2) 0.8667(3) 0.2021(2) 0.0586(13) Uani d . 1 . . C
H15A 0.6121 0.8633 0.2421 0.070 Uiso calc R 1 . . H
C16 0.5856(3) 0.9075(3) 0.1570(3) 0.0687(15) Uani d . 1 . . C
H16A 0.6266 0.9305 0.1661 0.082 Uiso calc R 1 . . H
C17 0.5329(3) 0.9137(3) 0.0983(3) 0.0743(16) Uani d . 1 . . C
H17A 0.5376 0.9416 0.0671 0.089 Uiso calc R 1 . . H
C18 0.4728(3) 0.8782(3) 0.0858(2) 0.0632(13) Uani d . 1 . . C
H18A 0.4367 0.8817 0.0461 0.076 Uiso calc R 1 . . H
C19 0.4673(2) 0.8375(2) 0.13311(19) 0.0444(10) Uani d . 1 . . C
C20 0.4061(2) 0.7983(2) 0.12562(19) 0.0424(10) Uani d . 1 . . C
C21 0.3416(2) 0.7918(3) 0.0779(2) 0.0581(13) Uani d . 1 . . C
H21A 0.3243 0.8145 0.0383 0.070 Uiso calc R 1 . . H
C22 0.3086(2) 0.7448(3) 0.1015(2) 0.0567(12) Uani d . 1 . . C
H22A 0.2640 0.7295 0.0804 0.068 Uiso calc R 1 . . H
C23 0.3396(2) 0.6870(3) 0.2087(2) 0.0524(11) Uani d . 1 . . C
H23A 0.2980 0.6581 0.1883 0.063 Uiso calc R 1 . . H
H23B 0.3329 0.7267 0.2342 0.063 Uiso calc R 1 . . H
C24 0.4977(2) 0.6089(3) 0.1751(2) 0.0529(12) Uani d . 1 . . C
H24A 0.4532 0.6247 0.1543 0.063 Uiso calc R 1 . . H
C25 0.5142(3) 0.5384(3) 0.1603(3) 0.0704(15) Uani d . 1 . . C
H25A 0.4819 0.5078 0.1294 0.085 Uiso calc R 1 . . H
C26 0.5792(3) 0.5132(3) 0.1915(3) 0.0742(16) Uani d . 1 . . C
H26A 0.5916 0.4650 0.1828 0.089 Uiso calc R 1 . . H
C27 0.6255(3) 0.5610(3) 0.2359(2) 0.0634(14) Uani d . 1 . . C
H27A 0.6697 0.5448 0.2579 0.076 Uiso calc R 1 . . H
C28 0.6068(2) 0.6325(2) 0.2482(2) 0.0443(10) Uani d . 1 . . C
C29 0.1283(3) 0.9023(3) 0.0362(3) 0.107(2) Uani d D 1 . . C
H29A 0.1549 0.8847 0.0784 0.128 Uiso d R 1 A . H
C30 0.3092(4) 1.2459(5) -0.0986(4) 0.125(3) Uani d . 1 . . C
H30A 0.2857 1.2200 -0.1382 0.150 Uiso d R 1 . . H
O1 0.25559(18) 0.8520(2) 0.17488(18) 0.0793(11) Uani d . 1 . . O
O2 0.2480(2) 0.7929(3) 0.25923(19) 0.0984(14) Uani d . 1 . . O
O3 0.2340(2) 0.9252(3) 0.2451(2) 0.1095(16) Uani d . 1 . . O
O4 0.15180(17) 0.8421(2) 0.17710(18) 0.0812(11) Uani d . 1 . . O
O5 0.3265(2) 0.8645(2) -0.0641(2) 0.0921(13) Uani d D 1 A . O
O6' 0.3635(11) 0.9920(8) -0.0317(8) 0.231(13) Uani d PD 0.554(12) A 1 O
O7' 0.3113(10) 0.9569(9) -0.1350(5) 0.143(6) Uani d PD 0.554(12) A 1 O
O8' 0.2458(5) 0.9536(7) -0.0905(11) 0.162(7) Uani d PD 0.554(12) A 1 O
O6 0.3821(5) 0.9690(8) -0.0537(8) 0.104(5) Uani d PD 0.446(12) A 2 O
O7 0.2801(10) 0.9736(12) -0.1364(5) 0.145(9) Uani d PD 0.446(12) A 2 O
O8 0.2932(11) 0.9742(9) -0.0326(8) 0.128(6) Uani d PD 0.446(12) A 2 O
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'
Ni Ni 0.3393 1.1124 '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'
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_3
_geom_angle
_geom_angle_publ_flag
N2 Ni1 N2 . 2_554 173.8(3) yes
N2 Ni1 N1 . 2_554 98.32(15) yes
N2 Ni1 N1 2_554 2_554 77.45(16) no
N2 Ni1 N1 . . 77.45(16) yes
N2 Ni1 N1 2_554 . 98.32(15) no
N1 Ni1 N1 2_554 . 96.02(19) yes
N2 Ni1 N4 . 2_554 97.70(16) yes
N2 Ni1 N4 2_554 2_554 86.81(17) no
N1 Ni1 N4 2_554 2_554 163.72(15) no
N1 Ni1 N4 . 2_554 90.26(14) yes
N2 Ni1 N4 . . 86.81(17) yes
N2 Ni1 N4 2_554 . 97.70(16) no
N1 Ni1 N4 2_554 . 90.26(14) no
N1 Ni1 N4 . . 163.72(15) yes
N4 Ni1 N4 2_554 . 87.7(2) yes
N6 Ni2 N6 . 2_655 171.7(2) yes
N6 Ni2 N5 . 2_655 97.35(13) yes
N6 Ni2 N5 2_655 2_655 77.21(13) no
N6 Ni2 N5 . . 77.21(13) yes
N6 Ni2 N5 2_655 . 97.35(13) yes
N5 Ni2 N5 2_655 . 98.95(19) yes
N6 Ni2 N8 . 2_655 87.29(14) yes
N6 Ni2 N8 2_655 2_655 98.89(13) no
N5 Ni2 N8 2_655 2_655 90.80(13) no
N5 Ni2 N8 . 2_655 162.57(13) yes
N6 Ni2 N8 . . 98.89(13) yes
N6 Ni2 N8 2_655 . 87.29(14) no
N5 Ni2 N8 2_655 . 162.57(13) no
N5 Ni2 N8 . . 90.80(13) yes
N8 Ni2 N8 2_655 . 83.70(19) yes
C1 N1 C5 . . 117.9(4) no
C1 N1 Ni1 . . 126.7(3) no
C5 N1 Ni1 . . 115.2(3) no
N3 N2 C6 . . 106.0(4) no
N3 N2 Ni1 . . 133.6(4) no
C6 N2 Ni1 . . 116.9(3) no
N2 N3 C8 . . 112.9(5) no
N2 N3 C9 . . 118.9(5) no
C8 N3 C9 . . 126.9(5) no
C14 N4 C10 . . 117.6(5) no
C14 N4 Ni1 . . 117.8(3) no
C10 N4 Ni1 . . 124.5(4) no
C15 N5 C19 . . 117.8(4) no
C15 N5 Ni2 . . 128.3(3) no
C19 N5 Ni2 . . 113.2(3) no
C20 N6 N7 . . 107.1(3) no
C20 N6 Ni2 . . 119.6(3) no
N7 N6 Ni2 . . 132.9(3) no
C22 N7 N6 . . 109.5(4) no
C22 N7 C23 . . 129.6(4) no
N6 N7 C23 . . 119.7(3) no
C24 N8 C28 . . 117.2(4) no
C24 N8 Ni2 . . 116.1(3) no
C28 N8 Ni2 . . 124.5(3) no
O2 Cl1 O1 . . 109.9(2) no
O2 Cl1 O3 . . 108.8(3) no
O1 Cl1 O3 . . 108.6(3) no
O2 Cl1 O4 . . 109.6(3) no
O1 Cl1 O4 . . 110.8(2) no
O3 Cl1 O4 . . 109.1(3) no
O6' Cl2 O7 . . 117.5(12) no
O6' Cl2 O7' . . 110.4(13) no
O7 Cl2 O7' . . 30.8(9) no
O6' Cl2 O8 . . 69.3(11) no
O7 Cl2 O8 . . 114.8(10) no
O7' Cl2 O8 . . 143.5(9) no
O6' Cl2 O6 . . 37.2(11) no
O7 Cl2 O6 . . 106.6(12) no
O7' Cl2 O6 . . 84.3(10) no
O8 Cl2 O6 . . 106.1(9) no
O6' Cl2 O5 . . 114.4(8) no
O7 Cl2 O5 . . 121.3(9) no
O7' Cl2 O5 . . 105.2(7) no
O8 Cl2 O5 . . 107.7(7) no
O6 Cl2 O5 . . 98.2(6) no
O6' Cl2 O8' . . 121.4(12) no
O7 Cl2 O8' . . 70.7(10) no
O7' Cl2 O8' . . 99.8(9) no
O8 Cl2 O8' . . 57.3(8) no
O6 Cl2 O8' . . 155.8(8) no
O5 Cl2 O8' . . 103.6(5) no
N1 C1 C2 . . 123.2(5) no
N1 C1 H1A . . 118.4 no
C2 C1 H1A . . 118.4 no
C1 C2 C3 . . 119.0(5) no
C1 C2 H2A . . 120.5 no
C3 C2 H2A . . 120.5 no
C2 C3 C4 . . 119.0(5) no
C2 C3 H3A . . 120.5 no
C4 C3 H3A . . 120.5 no
C5 C4 C3 . . 118.7(5) no
C5 C4 H4A . . 120.6 no
C3 C4 H4A . . 120.6 no
N1 C5 C4 . . 122.1(4) no
N1 C5 C6 . . 113.4(4) no
C4 C5 C6 . . 124.5(5) no
C7 C6 N2 . . 108.5(5) no
C7 C6 C5 . . 136.4(5) no
N2 C6 C5 . . 114.9(4) no
C6 C7 C8 . . 106.1(5) no
C6 C7 H7A . . 127.0 no
C8 C7 H7A . . 127.0 no
N3 C8 C7 . . 106.5(5) no
N3 C8 H8A . . 126.8 no
C7 C8 H8A . . 126.8 no
N3 C9 C10 . . 116.6(5) no
N3 C9 H9A . . 108.1 no
C10 C9 H9A . . 108.1 no
N3 C9 H9B . . 108.1 no
C10 C9 H9B . . 108.1 no
H9A C9 H9B . . 107.3 no
N4 C10 C11 . . 120.9(6) no
N4 C10 C9 . . 122.8(5) no
C11 C10 C9 . . 115.9(5) no
C10 C11 C12 . . 120.4(6) no
C10 C11 H11A . . 119.8 no
C12 C11 H11A . . 119.8 no
C13 C12 C11 . . 118.6(6) no
C13 C12 H12A . . 120.7 no
C11 C12 H12A . . 120.7 no
C12 C13 C14 . . 118.5(6) no
C12 C13 H13A . . 120.8 no
C14 C13 H13A . . 120.8 no
N4 C14 C13 . . 124.0(6) no
N4 C14 H14A . . 118.0 no
C13 C14 H14A . . 118.0 no
N5 C15 C16 . . 123.1(5) no
N5 C15 H15A . . 118.4 no
C16 C15 H15A . . 118.4 no
C17 C16 C15 . . 118.6(5) no
C17 C16 H16A . . 120.7 no
C15 C16 H16A . . 120.7 no
C16 C17 C18 . . 119.6(5) no
C16 C17 H17A . . 120.2 no
C18 C17 H17A . . 120.2 no
C17 C18 C19 . . 118.9(5) no
C17 C18 H18A . . 120.5 no
C19 C18 H18A . . 120.5 no
N5 C19 C18 . . 122.0(4) no
N5 C19 C20 . . 114.2(4) no
C18 C19 C20 . . 123.8(4) no
N6 C20 C21 . . 110.0(4) no
N6 C20 C19 . . 114.8(4) no
C21 C20 C19 . . 135.1(4) no
C22 C21 C20 . . 105.1(4) no
C22 C21 H21A . . 127.4 no
C20 C21 H21A . . 127.4 no
N7 C22 C21 . . 108.2(4) no
N7 C22 H22A . . 125.9 no
C21 C22 H22A . . 125.9 no
N7 C23 C28 . 2_655 116.5(4) no
N7 C23 H23A . . 108.2 no
C28 C23 H23A 2_655 . 108.2 no
N7 C23 H23B . . 108.2 no
C28 C23 H23B 2_655 . 108.2 no
H23A C23 H23B . . 107.3 no
N8 C24 C25 . . 123.7(5) no
N8 C24 H24A . . 118.1 no
C25 C24 H24A . . 118.1 no
C24 C25 C26 . . 119.1(5) no
C24 C25 H25A . . 120.5 no
C26 C25 H25A . . 120.5 no
C25 C26 C27 . . 118.4(5) no
C25 C26 H26A . . 120.8 no
C27 C26 H26A . . 120.8 no
C26 C27 C28 . . 120.5(5) no
C26 C27 H27A . . 119.7 no
C28 C27 H27A . . 119.7 no
N8 C28 C27 . . 121.0(4) no
N8 C28 C23 . 2_655 119.9(4) no
C27 C28 C23 . 2_655 118.8(4) no
Cl4' C29 Cl3 . . 75.9(6) no
Cl4' C29 Cl5' . . 110.7(6) no
Cl3 C29 Cl5' . . 122.6(6) no
Cl4' C29 Cl5 . . 115.5(7) no
Cl3 C29 Cl5 . . 115.2(7) no
Cl5' C29 Cl5 . . 9.1(6) no
Cl4' C29 Cl3' . . 116.9(7) no
Cl3 C29 Cl3' . . 41.0(5) no
Cl5' C29 Cl3' . . 104.5(5) no
Cl5 C29 Cl3' . . 95.5(6) no
Cl4' C29 Cl4 . . 27.9(7) no
Cl3 C29 Cl4 . . 103.8(7) no
Cl5' C29 Cl4 . . 95.9(5) no
Cl5 C29 Cl4 . . 103.5(6) no
Cl3' C29 Cl4 . . 144.8(6) no
Cl4' C29 H29A . . 119.8 no
Cl3 C29 H29A . . 114.0 no
Cl5' C29 H29A . . 110.4 no
Cl5 C29 H29A . . 111.9 no
Cl3' C29 H29A . . 92.5 no
Cl4 C29 H29A . . 107.1 no
Cl8 C30 Cl7 . . 110.5(5) no
Cl8 C30 Cl6 . . 109.5(5) no
Cl7 C30 Cl6 . . 112.9(5) no
Cl8 C30 H30A . . 107.8 no
Cl7 C30 H30A . . 107.7 no
Cl6 C30 H30A . . 108.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N2 . 1.997(4) yes
Ni1 N2 2_554 1.997(4) no
Ni1 N1 2_554 2.133(4) no
Ni1 N1 . 2.133(4) yes
Ni1 N4 2_554 2.184(4) no
Ni1 N4 . 2.184(4) yes
Ni2 N6 . 1.977(3) yes
Ni2 N6 2_655 1.977(3) no
Ni2 N5 2_655 2.143(3) no
Ni2 N5 . 2.143(3) yes
Ni2 N8 2_655 2.173(3) no
Ni2 N8 . 2.173(3) yes
N1 C1 . 1.333(6) no
N1 C5 . 1.343(5) no
N2 N3 . 1.304(5) no
N2 C6 . 1.381(6) no
N3 C8 . 1.322(7) no
N3 C9 . 1.445(7) no
N4 C14 . 1.330(7) no
N4 C10 . 1.355(6) no
N5 C15 . 1.341(5) no
N5 C19 . 1.350(5) no
N6 C20 . 1.331(5) no
N6 N7 . 1.346(4) no
N7 C22 . 1.345(5) no
N7 C23 . 1.452(5) no
N8 C24 . 1.343(5) no
N8 C28 . 1.362(5) no
Cl1 O2 . 1.417(4) no
Cl1 O1 . 1.423(3) no
Cl1 O3 . 1.423(4) no
Cl1 O4 . 1.425(3) no
Cl2 O6' . 1.385(9) no
Cl2 O7 . 1.390(9) no
Cl2 O7' . 1.393(8) no
Cl2 O8 . 1.407(8) no
Cl2 O6 . 1.414(7) no
Cl2 O5 . 1.418(4) no
Cl2 O8' . 1.423(8) no
Cl3 C29 . 1.708(8) no
Cl4 C29 . 1.759(8) no
Cl5 C29 . 1.722(8) no
Cl3' C29 . 1.750(7) no
Cl4' C29 . 1.695(8) no
Cl5' C29 . 1.721(7) no
Cl6 C30 . 1.777(9) no
Cl7 C30 . 1.747(9) no
Cl8 C30 . 1.660(8) no
C1 C2 . 1.363(7) no
C1 H1A . 0.9300 no
C2 C3 . 1.368(7) no
C2 H2A . 0.9300 no
C3 C4 . 1.382(8) no
C3 H3A . 0.9300 no
C4 C5 . 1.377(7) no
C4 H4A . 0.9300 no
C5 C6 . 1.466(7) no
C6 C7 . 1.363(7) no
C7 C8 . 1.391(8) no
C7 H7A . 0.9300 no
C8 H8A . 0.9300 no
C9 C10 . 1.540(8) no
C9 H9A . 0.9700 no
C9 H9B . 0.9700 no
C10 C11 . 1.369(7) no
C11 C12 . 1.374(9) no
C11 H11A . 0.9300 no
C12 C13 . 1.364(9) no
C12 H12A . 0.9300 no
C13 C14 . 1.364(7) no
C13 H13A . 0.9300 no
C14 H14A . 0.9300 no
C15 C16 . 1.372(7) no
C15 H15A . 0.9300 no
C16 C17 . 1.369(7) no
C16 H16A . 0.9300 no
C17 C18 . 1.378(7) no
C17 H17A . 0.9300 no
C18 C19 . 1.379(6) no
C18 H18A . 0.9300 no
C19 C20 . 1.461(6) no
C20 C21 . 1.382(6) no
C21 C22 . 1.373(7) no
C21 H21A . 0.9300 no
C22 H22A . 0.9300 no
C23 C28 2_655 1.505(6) no
C23 H23A . 0.9700 no
C23 H23B . 0.9700 no
C24 C25 . 1.363(7) no
C24 H24A . 0.9300 no
C25 C26 . 1.370(7) no
C25 H25A . 0.9300 no
C26 C27 . 1.374(7) no
C26 H26A . 0.9300 no
C27 C28 . 1.375(6) no
C27 H27A . 0.9300 no
C28 C23 2_655 1.505(6) no
C29 H29A . 0.9600 no
C30 H30A . 0.9599 no
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Ni1 N1 C1 . . 174.6(4) no
N2 Ni1 N1 C1 2_554 . -0.8(4) no
N1 Ni1 N1 C1 2_554 . 77.4(4) no
N4 Ni1 N1 C1 2_554 . -87.6(4) no
N4 Ni1 N1 C1 . . -170.5(5) no
N2 Ni1 N1 C5 . . -9.4(3) no
N2 Ni1 N1 C5 2_554 . 175.2(3) no
N1 Ni1 N1 C5 2_554 . -106.6(3) no
N4 Ni1 N1 C5 2_554 . 88.4(3) no
N4 Ni1 N1 C5 . . 5.6(7) no
N2 Ni1 N2 N3 2_554 . -143.8(4) no
N1 Ni1 N2 N3 2_554 . -97.0(4) no
N1 Ni1 N2 N3 . . 168.6(5) no
N4 Ni1 N2 N3 2_554 . 80.1(4) no
N4 Ni1 N2 N3 . . -7.2(4) no
N2 Ni1 N2 C6 2_554 . 61.0(4) no
N1 Ni1 N2 C6 2_554 . 107.8(4) no
N1 Ni1 N2 C6 . . 13.4(4) no
N4 Ni1 N2 C6 2_554 . -75.1(4) no
N4 Ni1 N2 C6 . . -162.4(4) no
C6 N2 N3 C8 . . -0.2(6) no
Ni1 N2 N3 C8 . . -157.3(4) no
C6 N2 N3 C9 . . -168.0(5) no
Ni1 N2 N3 C9 . . 34.9(7) no
N2 Ni1 N4 C14 . . 173.0(4) no
N2 Ni1 N4 C14 2_554 . -11.3(4) no
N1 Ni1 N4 C14 2_554 . -88.7(4) no
N1 Ni1 N4 C14 . . 158.3(5) no
N4 Ni1 N4 C14 2_554 . 75.1(4) no
N2 Ni1 N4 C10 . . -3.9(4) no
N2 Ni1 N4 C10 2_554 . 171.8(4) no
N1 Ni1 N4 C10 2_554 . 94.4(4) no
N1 Ni1 N4 C10 . . -18.6(7) no
N4 Ni1 N4 C10 2_554 . -101.8(4) no
N6 Ni2 N5 C15 . . -179.3(4) no
N6 Ni2 N5 C15 2_655 . 7.0(4) no
N5 Ni2 N5 C15 2_655 . 85.1(4) no
N8 Ni2 N5 C15 2_655 . -151.6(4) no
N8 Ni2 N5 C15 . . -80.4(4) no
N6 Ni2 N5 C19 . . -9.3(3) no
N6 Ni2 N5 C19 2_655 . 177.0(3) no
N5 Ni2 N5 C19 2_655 . -104.9(3) no
N8 Ni2 N5 C19 2_655 . 18.4(6) no
N8 Ni2 N5 C19 . . 89.6(3) no
N6 Ni2 N6 C20 2_655 . 57.0(3) no
N5 Ni2 N6 C20 2_655 . 105.2(3) no
N5 Ni2 N6 C20 . . 7.6(3) ?
N8 Ni2 N6 C20 2_655 . -164.3(3) no
N8 Ni2 N6 C20 . . -81.1(3) no
N6 Ni2 N6 N7 2_655 . -131.7(4) no
N5 Ni2 N6 N7 2_655 . -83.5(4) no
N5 Ni2 N6 N7 . . 178.9(4) no
N8 Ni2 N6 N7 2_655 . 6.9(4) no
N8 Ni2 N6 N7 . . 90.1(4) no
C20 N6 N7 C22 . . -2.1(5) no
Ni2 N6 N7 C22 . . -174.1(3) no
C20 N6 N7 C23 . . -171.2(4) no
Ni2 N6 N7 C23 . . 16.7(6) no
N6 Ni2 N8 C24 . . -25.2(3) no
N6 Ni2 N8 C24 2_655 . 160.3(3) no
N5 Ni2 N8 C24 2_655 . 133.3(4) no
N5 Ni2 N8 C24 . . -102.3(3) no
N8 Ni2 N8 C24 2_655 . 61.1(3) no
N6 Ni2 N8 C28 . . 172.0(3) no
N6 Ni2 N8 C28 2_655 . -2.5(3) no
N5 Ni2 N8 C28 2_655 . -29.5(6) no
N5 Ni2 N8 C28 . . 94.8(3) no
N8 Ni2 N8 C28 2_655 . -101.8(3) no
C5 N1 C1 C2 . . -1.5(7) no
Ni1 N1 C1 C2 . . 174.4(4) no
N1 C1 C2 C3 . . 1.2(8) no
C1 C2 C3 C4 . . -0.3(8) no
C2 C3 C4 C5 . . -0.1(8) no
C1 N1 C5 C4 . . 1.0(7) no
Ni1 N1 C5 C4 . . -175.4(4) no
C1 N1 C5 C6 . . -179.7(4) no
Ni1 N1 C5 C6 . . 3.9(5) no
C3 C4 C5 N1 . . -0.2(8) no
C3 C4 C5 C6 . . -179.5(5) no
N3 N2 C6 C7 . . -0.8(6) no
Ni1 N2 C6 C7 . . 160.8(4) no
N3 N2 C6 C5 . . -177.3(4) no
Ni1 N2 C6 C5 . . -15.7(6) no
N1 C5 C6 C7 . . -168.1(7) no
C4 C5 C6 C7 . . 11.2(10) no
N1 C5 C6 N2 . . 7.1(6) no
C4 C5 C6 N2 . . -173.6(5) no
N2 C6 C7 C8 . . 1.4(7) no
C5 C6 C7 C8 . . 176.8(6) no
N2 N3 C8 C7 . . 1.0(7) no
C9 N3 C8 C7 . . 167.7(6) no
C6 C7 C8 N3 . . -1.4(7) no
N2 N3 C9 C10 . . -50.7(7) no
C8 N3 C9 C10 . . 143.4(6) no
C14 N4 C10 C11 . . -1.3(7) no
Ni1 N4 C10 C11 . . 175.6(4) no
C14 N4 C10 C9 . . 170.8(5) no
Ni1 N4 C10 C9 . . -12.3(7) no
N3 C9 C10 N4 . . 40.3(8) no
N3 C9 C10 C11 . . -147.2(5) no
N4 C10 C11 C12 . . 2.0(8) no
C9 C10 C11 C12 . . -170.7(5) no
C10 C11 C12 C13 . . -0.9(9) no
C11 C12 C13 C14 . . -0.6(9) no
C10 N4 C14 C13 . . -0.3(8) no
Ni1 N4 C14 C13 . . -177.4(5) no
C12 C13 C14 N4 . . 1.3(9) no
C19 N5 C15 C16 . . -0.6(7) no
Ni2 N5 C15 C16 . . 169.0(4) no
N5 C15 C16 C17 . . 1.0(8) no
C15 C16 C17 C18 . . -0.8(9) no
C16 C17 C18 C19 . . 0.3(8) no
C15 N5 C19 C18 . . 0.0(6) no
Ni2 N5 C19 C18 . . -171.2(4) no
C15 N5 C19 C20 . . -179.3(4) no
Ni2 N5 C19 C20 . . 9.6(4) no
C17 C18 C19 N5 . . 0.2(7) no
C17 C18 C19 C20 . . 179.3(5) no
N7 N6 C20 C21 . . 2.2(5) no
Ni2 N6 C20 C21 . . 175.5(3) no
N7 N6 C20 C19 . . -178.2(3) no
Ni2 N6 C20 C19 . . -4.8(5) no
N5 C19 C20 N6 . . -3.7(5) no
C18 C19 C20 N6 . . 177.0(4) no
N5 C19 C20 C21 . . 175.8(5) no
C18 C19 C20 C21 . . -3.4(8) no
N6 C20 C21 C22 . . -1.4(5) no
C19 C20 C21 C22 . . 179.0(5) no
N6 N7 C22 C21 . . 1.2(5) no
C23 N7 C22 C21 . . 169.0(4) no
C20 C21 C22 N7 . . 0.1(5) no
C22 N7 C23 C28 . 2_655 145.4(5) no
N6 N7 C23 C28 . 2_655 -48.0(6) no
C28 N8 C24 C25 . . -0.7(7) no
Ni2 N8 C24 C25 . . -164.8(4) no
N8 C24 C25 C26 . . 1.8(8) no
C24 C25 C26 C27 . . -1.1(8) no
C25 C26 C27 C28 . . -0.5(8) no
C24 N8 C28 C27 . . -1.0(6) no
Ni2 N8 C28 C27 . . 161.7(4) no
C24 N8 C28 C23 . 2_655 173.0(4) no
Ni2 N8 C28 C23 . 2_655 -24.3(5) no
C26 C27 C28 N8 . . 1.6(7) no
C26 C27 C28 C23 . 2_655 -172.5(5) no
