#------------------------------------------------------------------------------
#$Date: 2022-12-09 04:13:38 +0200 (Fri, 09 Dec 2022) $
#$Revision: 279815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245985.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_7245985
loop_
_publ_author_name
'Behrens, Karsten'
'Balischewski, Christian'
'Sperlich, Eric'
'Menski, Antonia'
'Balderas-Valadez, Ruth Fabiola'
'Pacholski, Claudia'
'Günter, Christina'
'Lubahn, Susanne'
'Kelling, Alexandra'
'Taubert, Andreas'
_publ_section_title
;
 Mixed chloridometallate(ii) ionic liquids with tunable color and optical
 response for potential ammonia sensors
;
_journal_issue                   54
_journal_name_full               'RSC Advances'
_journal_page_first              35072
_journal_page_last               35082
_journal_paper_doi               10.1039/D2RA05581C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         '4(C9 H14 N), 2(Cl4 Co0.50 Ni0.50)'
_chemical_formula_sum            'C36 H56 Cl8 Co N4 Ni'
_chemical_formula_weight         946.08
_chemical_name_systematic
; 
 Bis(N-butylpyridinium) tetrachlorido-0.5-cobaltate(II)-0.5-nickelate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-11 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.494(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3911(4)
_cell_length_b                   18.7389(5)
_cell_length_c                   16.7383(4)
_cell_measurement_reflns_used    92173
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      33.05
_cell_measurement_theta_min      2.60
_cell_volume                     4522.0(2)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
SHELXL-2018/3 (Sheldrick, 2018)
Diamond (Blankenburg, 2020)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector                 'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
; 
 5466 frames, exposure time = 5 s per frame,
 detector distance = 60 mm, Δω = 0.5 °
;
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.3 mm diameter'
_diffrn_radiation_monochromator  'graded multilayer mirror'
_diffrn_radiation_source         'Genix Microfocus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            157301
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.480
_diffrn_source_current           1.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.6748
_exptl_absorpt_correction_T_min  0.2210
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_crystal_size_rad          0.181
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0332P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5898
_reflns_number_total             7941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra05581c2.cif
_cod_data_source_block           Behr10p
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245985
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -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_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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.37648(16) -0.07795(12) 0.67315(14) 0.0421(5) Uani 1 1 d . . . . .
H1 H 0.365215 -0.112436 0.709137 0.050 Uiso 1 1 calc R U . . .
C2 C 0.32072(17) -0.07506(14) 0.58939(14) 0.0487(6) Uani 1 1 d . . . . .
H2 H 0.271166 -0.107271 0.567812 0.058 Uiso 1 1 calc R U . . .
C3 C 0.33757(17) -0.02451(14) 0.53652(14) 0.0479(6) Uani 1 1 d . . . . .
H3 H 0.299796 -0.021935 0.478679 0.058 Uiso 1 1 calc R U . . .
C4 C 0.41047(16) 0.02198(13) 0.56987(14) 0.0449(5) Uani 1 1 d . . . . .
H4 H 0.422979 0.056761 0.534893 0.054 Uiso 1 1 calc R U . . .
C5 C 0.46459(15) 0.01738(12) 0.65403(13) 0.0380(5) Uani 1 1 d . . . . .
H5 H 0.514503 0.049100 0.676794 0.046 Uiso 1 1 calc R U . . .
C6 C 0.50873(16) -0.03489(12) 0.79609(12) 0.0405(5) Uani 1 1 d . . . . .
H6A H 0.573510 -0.033597 0.799280 0.049 Uiso 1 1 calc R U . . .
H6B H 0.498740 -0.080331 0.820548 0.049 Uiso 1 1 calc R U . . .
C7 C 0.49260(17) 0.02531(13) 0.84894(14) 0.0485(6) Uani 1 1 d . . . . .
H7A H 0.542678 0.025251 0.904659 0.058 Uiso 1 1 calc R U . . .
H7B H 0.495696 0.070636 0.820861 0.058 Uiso 1 1 calc R U . . .
C8 C 0.40191(18) 0.02127(14) 0.86243(17) 0.0567(6) Uani 1 1 d . . . . .
H8A H 0.397513 -0.024626 0.888835 0.068 Uiso 1 1 calc R U . . .
H8B H 0.351422 0.023517 0.807055 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3901(2) 0.08219(15) 0.91958(19) 0.0679(8) Uani 1 1 d . . . . .
H9A H 0.441203 0.081233 0.973723 0.102 Uiso 1 1 calc R U . . .
H9B H 0.332060 0.076109 0.929353 0.102 Uiso 1 1 calc R U . . .
H9C H 0.389694 0.127611 0.891633 0.102 Uiso 1 1 calc R U . . .
C10 C 1.18467(14) -0.07107(11) 0.83818(12) 0.0365(5) Uani 1 1 d . . . . .
H10 H 1.211083 -0.097497 0.804721 0.044 Uiso 1 1 calc R U . . .
C11 C 1.21862(16) -0.07837(12) 0.92484(13) 0.0436(5) Uani 1 1 d . . . . .
H11 H 1.268158 -0.109667 0.951034 0.052 Uiso 1 1 calc R U . . .
C12 C 1.17961(16) -0.03944(13) 0.97358(13) 0.0441(5) Uani 1 1 d . . . . .
H12 H 1.202782 -0.043523 1.033334 0.053 Uiso 1 1 calc R U . . .
C13 C 1.10668(16) 0.00530(12) 0.93402(14) 0.0426(5) Uani 1 1 d . . . . .
H13 H 1.078871 0.031673 0.966404 0.051 Uiso 1 1 calc R U . . .
C14 C 1.07465(14) 0.01125(11) 0.84692(13) 0.0354(5) Uani 1 1 d . . . . .
H14 H 1.024828 0.042011 0.819641 0.042 Uiso 1 1 calc R U . . .
C15 C 1.08023(14) -0.01755(12) 0.70556(12) 0.0336(4) Uani 1 1 d . . . . .
H15A H 1.0637(15) -0.0659(12) 0.6794(13) 0.040 Uiso 1 1 d . U . . .
H15B H 1.0212(16) 0.0119(11) 0.6900(13) 0.040 Uiso 1 1 d . U . . .
C16 C 1.15354(14) 0.01792(11) 0.67793(12) 0.0339(4) Uani 1 1 d . . . . .
H16A H 1.206401 -0.014541 0.689132 0.041 Uiso 1 1 calc R U . . .
H16B H 1.175581 0.061076 0.712113 0.041 Uiso 1 1 calc R U . . .
C17 C 1.11775(17) 0.03794(13) 0.58388(13) 0.0399(5) Uani 1 1 d . . . . .
H17A H 1.0939(16) -0.0067(12) 0.5480(14) 0.048 Uiso 1 1 d . U . . .
H17B H 1.1679(17) 0.0515(12) 0.5711(14) 0.048 Uiso 1 1 d . U . . .
C18 C 1.04742(16) 0.09846(12) 0.56230(13) 0.0443(5) Uani 1 1 d . . . . .
H18A H 0.994049 0.084454 0.576741 0.066 Uiso 1 1 calc R U . . .
H18B H 1.027796 0.108871 0.501795 0.066 Uiso 1 1 calc R U . . .
H18C H 1.075558 0.140642 0.594618 0.066 Uiso 1 1 calc R U . . .
C19 C 0.53309(15) 0.23985(11) 0.84204(12) 0.0355(5) Uani 1 1 d . . . . .
H19 H 0.481381 0.209988 0.818146 0.043 Uiso 1 1 calc R U . . .
C20 C 0.58563(16) 0.23393(13) 0.92703(13) 0.0432(5) Uani 1 1 d . . . . .
H20 H 0.570192 0.200029 0.961268 0.052 Uiso 1 1 calc R U . . .
C21 C 0.66082(16) 0.27783(14) 0.96166(14) 0.0472(6) Uani 1 1 d . . . . .
H21 H 0.697063 0.274657 1.019872 0.057 Uiso 1 1 calc R U . . .
C22 C 0.68252(18) 0.32663(14) 0.91000(14) 0.0525(6) Uani 1 1 d . . . . .
H22 H 0.734158 0.356784 0.932632 0.063 Uiso 1 1 calc R U . . .
C23 C 0.62839(16) 0.33099(12) 0.82539(13) 0.0432(5) Uani 1 1 d . . . . .
H23 H 0.642836 0.364383 0.790022 0.052 Uiso 1 1 calc R U . . .
C24 C 0.49478(14) 0.29231(12) 0.70113(12) 0.0360(5) Uani 1 1 d . . . . .
H24A H 0.506700 0.337491 0.677337 0.043 Uiso 1 1 calc R U . . .
H24B H 0.429537 0.291892 0.696567 0.043 Uiso 1 1 calc R U . . .
C25 C 0.51213(14) 0.23101(12) 0.64977(12) 0.0360(5) Uani 1 1 d . . . . .
H25A H 0.463576 0.231328 0.593168 0.043 Uiso 1 1 calc R U . . .
H25B H 0.506525 0.186145 0.677663 0.043 Uiso 1 1 calc R U . . .
C26 C 0.60623(15) 0.23234(12) 0.63870(14) 0.0403(5) Uani 1 1 d . . . . .
H26A H 0.614173 0.278499 0.614608 0.048 Uiso 1 1 calc R U . . .
H26B H 0.655101 0.227867 0.694821 0.048 Uiso 1 1 calc R U . . .
C27 C 0.61744(18) 0.17348(14) 0.58152(15) 0.0518(6) Uani 1 1 d . . . . .
H27A H 0.572209 0.179659 0.524619 0.078 Uiso 1 1 calc R U . . .
H27B H 0.607866 0.127650 0.604084 0.078 Uiso 1 1 calc R U . . .
H27C H 0.679459 0.175307 0.579106 0.078 Uiso 1 1 calc R U . . .
C28 C 0.81828(14) 0.32508(11) 0.65463(12) 0.0340(4) Uani 1 1 d . . . . .
H28 H 0.797719 0.355376 0.689114 0.041 Uiso 1 1 calc R U . . .
C29 C 0.77764(15) 0.32813(12) 0.56765(13) 0.0390(5) Uani 1 1 d . . . . .
H29 H 0.728955 0.360324 0.542188 0.047 Uiso 1 1 calc R U . . .
C30 C 0.80868(15) 0.28359(12) 0.51766(13) 0.0390(5) Uani 1 1 d . . . . .
H30 H 0.780961 0.285039 0.457931 0.047 Uiso 1 1 calc R U . . .
C31 C 0.88011(15) 0.23728(12) 0.55556(13) 0.0391(5) Uani 1 1 d . . . . .
H31 H 0.902353 0.207212 0.522058 0.047 Uiso 1 1 calc R U . . .
C32 C 0.91905(14) 0.23514(11) 0.64318(12) 0.0331(4) Uani 1 1 d . . . . .
H32 H 0.967640 0.203120 0.669642 0.040 Uiso 1 1 calc R U . . .
C33 C 0.92625(14) 0.27212(12) 0.78560(11) 0.0354(5) Uani 1 1 d . . . . .
H33A H 0.939787 0.319707 0.811261 0.042 Uiso 1 1 calc R U . . .
H33B H 0.984201 0.244810 0.803076 0.042 Uiso 1 1 calc R U . . .
C34 C 0.85546(16) 0.23436(12) 0.81673(12) 0.0428(5) Uani 1 1 d . . . . .
H34A H 0.799894 0.264228 0.803246 0.051 Uiso 1 1 calc R U . . .
H34B H 0.837162 0.189258 0.785737 0.051 Uiso 1 1 calc R U . . .
C35 C 0.89236(18) 0.21897(14) 0.91218(14) 0.0506(6) Uani 1 1 d . . . . .
H35A H 0.920831 0.262444 0.942744 0.061 Uiso 1 1 calc R U . . .
H35B H 0.840262 0.206309 0.930245 0.061 Uiso 1 1 calc R U . . .
C36 C 0.9620(2) 0.16019(15) 0.93648(16) 0.0635(7) Uani 1 1 d . . . . .
H36A H 0.935859 0.117910 0.903340 0.095 Uiso 1 1 calc R U . . .
H36B H 0.978289 0.149697 0.996708 0.095 Uiso 1 1 calc R U . . .
H36C H 1.017061 0.174723 0.925194 0.095 Uiso 1 1 calc R U . . .
Cl1 Cl 0.14421(3) 0.17746(3) 0.80878(3) 0.03587(12) Uani 1 1 d . . . . .
Cl2 Cl 0.30784(3) 0.16948(3) 0.68343(3) 0.03799(13) Uani 1 1 d . . . . .
Cl3 Cl 0.33160(3) 0.31291(3) 0.83887(3) 0.03485(12) Uani 1 1 d . . . . .
Cl4 Cl 0.12477(3) 0.31221(3) 0.64383(3) 0.03522(12) Uani 1 1 d . . . . .
Cl5 Cl 0.65983(3) -0.06280(3) 0.65663(3) 0.03579(12) Uani 1 1 d . . . . .
Cl6 Cl 0.68961(3) 0.09059(3) 0.80334(3) 0.03623(12) Uani 1 1 d . . . . .
Cl7 Cl 0.86573(3) -0.05487(3) 0.85236(3) 0.03539(12) Uani 1 1 d . . . . .
Cl8 Cl 0.84939(3) 0.06559(3) 0.67381(3) 0.04159(13) Uani 1 1 d . . . . .
N1 N 0.44720(11) -0.03208(9) 0.70464(10) 0.0329(4) Uani 1 1 d . . . . .
N2 N 1.11365(11) -0.02633(8) 0.80024(10) 0.0292(3) Uani 1 1 d . . . . .
N3 N 0.55499(11) 0.28784(9) 0.79294(10) 0.0312(4) Uani 1 1 d . . . . .
N4 N 0.88798(11) 0.27846(8) 0.69076(9) 0.0283(3) Uani 1 1 d . . . . .
Co1 Co 0.22719(19) 0.23951(15) 0.74335(17) 0.0514(8) Uani 0.5 1 d . . P A 1
Ni1 Ni 0.22674(11) 0.23956(8) 0.74291(10) 0.0142(4) Uani 0.5 1 d . . P A 2
Co2 Co 0.7658(2) 0.01387(15) 0.74630(17) 0.0513(8) Uani 0.5 1 d . . P B 3
Ni2 Ni 0.76670(12) 0.01353(8) 0.74623(11) 0.0159(4) Uani 0.5 1 d . . P B 4
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'
Cl Cl 0.1484 0.1585 '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'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
N1 C1 C2 120.7(2) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 120.6(2) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N1 C6 C7 113.57(18) . . ?
N1 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C6 114.0(2) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 C9 112.1(2) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 120.57(19) . . ?
N2 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 119.4(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
N2 C14 C13 120.66(19) . . ?
N2 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
N2 C15 C16 110.83(16) . . ?
N2 C15 H15A 107.7(12) . . ?
C16 C15 H15A 111.6(12) . . ?
N2 C15 H15B 106.1(12) . . ?
C16 C15 H15B 112.2(12) . . ?
H15A C15 H15B 108.2(17) . . ?
C15 C16 C17 112.68(17) . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 113.53(18) . . ?
C18 C17 H17A 113.1(13) . . ?
C16 C17 H17A 109.4(12) . . ?
C18 C17 H17B 109.2(15) . . ?
C16 C17 H17B 106.5(15) . . ?
H17A C17 H17B 104.5(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 120.5(2) . . ?
N3 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 119.1(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N3 C23 C22 120.3(2) . . ?
N3 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
N3 C24 C25 111.88(16) . . ?
N3 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
N3 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 114.90(18) . . ?
C24 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
C24 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C27 C26 C25 112.95(19) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C29 119.88(19) . . ?
N4 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 119.54(19) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 119.63(18) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 119.4(2) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
N4 C32 C31 120.24(19) . . ?
N4 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
N4 C33 C34 109.58(15) . . ?
N4 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
N4 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C35 C34 C33 113.25(18) . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 113.2(2) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 N1 C5 120.49(18) . . ?
C1 N1 C6 121.10(17) . . ?
C5 N1 C6 118.41(17) . . ?
C14 N2 C10 120.49(17) . . ?
C14 N2 C15 120.16(16) . . ?
C10 N2 C15 119.33(16) . . ?
C19 N3 C23 120.96(17) . . ?
C19 N3 C24 118.06(17) . . ?
C23 N3 C24 120.98(17) . . ?
C32 N4 C28 121.29(16) . . ?
C32 N4 C33 119.67(16) . . ?
C28 N4 C33 118.91(16) . . ?
Cl2 Co1 Cl1 113.85(12) . . ?
Cl2 Co1 Cl3 107.33(11) . . ?
Cl1 Co1 Cl3 110.29(11) . . ?
Cl2 Co1 Cl4 111.43(11) . . ?
Cl1 Co1 Cl4 107.11(11) . . ?
Cl3 Co1 Cl4 106.62(11) . . ?
Cl2 Ni1 Cl1 113.80(7) . . ?
Cl2 Ni1 Cl4 111.67(7) . . ?
Cl1 Ni1 Cl4 107.34(7) . . ?
Cl2 Ni1 Cl3 107.10(7) . . ?
Cl1 Ni1 Cl3 110.06(7) . . ?
Cl4 Ni1 Cl3 106.66(6) . . ?
Cl6 Co2 Cl8 115.32(12) . . ?
Cl6 Co2 Cl5 108.60(12) . . ?
Cl8 Co2 Cl5 108.88(11) . . ?
Cl6 Co2 Cl7 109.61(11) . . ?
Cl8 Co2 Cl7 107.51(12) . . ?
Cl5 Co2 Cl7 106.56(11) . . ?
Cl8 Ni2 Cl6 115.10(7) . . ?
Cl8 Ni2 Cl7 108.12(8) . . ?
Cl6 Ni2 Cl7 109.42(7) . . ?
Cl8 Ni2 Cl5 109.10(7) . . ?
Cl6 Ni2 Cl5 108.02(7) . . ?
Cl7 Ni2 Cl5 106.77(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.342(3) . ?
C1 C2 1.365(3) . ?
C1 H1 0.9400 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.375(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.365(3) . ?
C4 H4 0.9400 . ?
C5 N1 1.344(3) . ?
C5 H5 0.9400 . ?
C6 N1 1.493(3) . ?
C6 C7 1.507(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.492(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.540(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 N2 1.347(2) . ?
C10 C11 1.366(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.371(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.370(3) . ?
C13 H13 0.9400 . ?
C14 N2 1.340(2) . ?
C14 H14 0.9400 . ?
C15 N2 1.494(2) . ?
C15 C16 1.515(3) . ?
C15 H15A 1.00(2) . ?
C15 H15B 1.02(2) . ?
C16 C17 1.522(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.521(3) . ?
C17 H17A 1.02(2) . ?
C17 H17B 0.91(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 N3 1.339(2) . ?
C19 C20 1.373(3) . ?
C19 H19 0.9400 . ?
C20 C21 1.372(3) . ?
C20 H20 0.9400 . ?
C21 C22 1.377(3) . ?
C21 H21 0.9400 . ?
C22 C23 1.371(3) . ?
C22 H22 0.9400 . ?
C23 N3 1.340(3) . ?
C23 H23 0.9400 . ?
C24 N3 1.493(2) . ?
C24 C25 1.513(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.523(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.509(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 N4 1.351(2) . ?
C28 C29 1.370(3) . ?
C28 H28 0.9400 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9400 . ?
C30 C31 1.370(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.377(3) . ?
C31 H31 0.9400 . ?
C32 N4 1.337(2) . ?
C32 H32 0.9400 . ?
C33 N4 1.492(2) . ?
C33 C34 1.535(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.524(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C36 1.490(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
Cl1 Co1 2.272(3) . ?
Cl1 Ni1 2.2723(16) . ?
Cl2 Co1 2.267(3) . ?
Cl2 Ni1 2.2681(17) . ?
Cl3 Co1 2.287(3) . ?
Cl3 Ni1 2.2931(16) . ?
Cl4 Ni1 2.2901(17) . ?
Cl4 Co1 2.297(3) . ?
Cl5 Co2 2.294(3) . ?
Cl5 Ni2 2.2964(18) . ?
Cl6 Co2 2.266(3) . ?
Cl6 Ni2 2.2806(18) . ?
Cl7 Ni2 2.2859(18) . ?
Cl7 Co2 2.295(3) . ?
Cl8 Ni2 2.2630(17) . ?
Cl8 Co2 2.272(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Cl4 0.94 2.79 3.696(2) 161.1 2_546 yes
C5 H5 Cl6 0.94 2.89 3.750(2) 152.5 . yes
C6 H6A Cl6 0.98 2.92 3.614(2) 128.6 . yes
C10 H10 Cl4 0.94 2.91 3.586(2) 129.9 2_646 yes
C13 H13 Cl7 0.94 2.88 3.573(2) 131.3 3_757 yes
C14 H14 Cl8 0.94 2.97 3.797(2) 147.4 . yes
C15 H15A Cl3 1.00(2) 2.86(2) 3.632(2) 134.4(15) 2_646 yes
C15 H15B Cl8 1.02(2) 2.75(2) 3.743(2) 165.0(16) . yes
C16 H16B Cl1 0.98 2.86 3.738(2) 150.3 1_655 yes
C19 H19 Cl2 0.94 2.93 3.790(2) 152.9 . yes
C20 H20 Cl4 0.94 2.88 3.570(2) 131.2 4_666 yes
C22 H22 Cl5 0.94 2.98 3.649(3) 129.5 2_656 yes
C23 H23 Cl7 0.94 2.79 3.691(2) 161.7 2_656 yes
C24 H24A Cl7 0.98 2.98 3.868(2) 151.9 2_656 yes
C24 H24B Cl2 0.98 2.92 3.615(2) 128.7 . yes
C28 H28 Cl5 0.94 2.87 3.710(2) 148.7 2_656 yes
C28 H28 Cl7 0.94 2.90 3.587(2) 130.8 2_656 yes
C31 H31 Cl3 0.94 2.90 3.564(2) 129.0 4_665 yes
C32 H32 Cl1 0.94 2.93 3.760(2) 147.3 1_655 yes
C33 H33A Cl5 0.98 2.84 3.627(2) 137.9 2_656 yes
C33 H33B Cl1 0.98 2.74 3.693(2) 164.7 1_655 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.2(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 N1 -0.1(3) . . . . ?
N1 C6 C7 C8 69.3(3) . . . . ?
C6 C7 C8 C9 177.8(2) . . . . ?
N2 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C13 C14 N2 0.2(3) . . . . ?
N2 C15 C16 C17 -171.52(17) . . . . ?
C15 C16 C17 C18 69.3(3) . . . . ?
N3 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C21 C22 C23 N3 -0.3(4) . . . . ?
N3 C24 C25 C26 -68.8(2) . . . . ?
C24 C25 C26 C27 -175.57(18) . . . . ?
N4 C28 C29 C30 -0.3(3) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C29 C30 C31 C32 0.9(3) . . . . ?
C30 C31 C32 N4 -0.7(3) . . . . ?
N4 C33 C34 C35 174.35(18) . . . . ?
C33 C34 C35 C36 -72.8(3) . . . . ?
C2 C1 N1 C5 -0.3(3) . . . . ?
C2 C1 N1 C6 -179.9(2) . . . . ?
C4 C5 N1 C1 0.3(3) . . . . ?
C4 C5 N1 C6 179.82(19) . . . . ?
C7 C6 N1 C1 -106.7(2) . . . . ?
C7 C6 N1 C5 73.7(2) . . . . ?
C13 C14 N2 C10 0.5(3) . . . . ?
C13 C14 N2 C15 -177.94(19) . . . . ?
C11 C10 N2 C14 -0.6(3) . . . . ?
C11 C10 N2 C15 177.8(2) . . . . ?
C16 C15 N2 C14 112.0(2) . . . . ?
C16 C15 N2 C10 -66.5(2) . . . . ?
C20 C19 N3 C23 0.1(3) . . . . ?
C20 C19 N3 C24 -179.43(19) . . . . ?
C22 C23 N3 C19 0.0(3) . . . . ?
C22 C23 N3 C24 179.4(2) . . . . ?
C25 C24 N3 C19 -75.6(2) . . . . ?
C25 C24 N3 C23 104.9(2) . . . . ?
C31 C32 N4 C28 0.0(3) . . . . ?
C31 C32 N4 C33 175.78(19) . . . . ?
C29 C28 N4 C32 0.5(3) . . . . ?
C29 C28 N4 C33 -175.33(19) . . . . ?
C34 C33 N4 C32 -104.2(2) . . . . ?
C34 C33 N4 C28 71.7(2) . . . . ?
