#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/32/2103240.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_2103240
loop_
_publ_author_name
'Zakaria, Choudhury M.'
'Ferguson, George'
'Lough, Alan J.'
'Glidewell, Christopher'
_publ_section_title
;
 [Ni(cyclam)(OCOR)₂], a finite molecular complex:
 hydrogen-bonded supramolecular aggregation in one, two and three
 dimensions, and coordination polymers in one and two dimensions
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              78
_journal_page_last               93
_journal_paper_doi               10.1107/S010876810101850X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety
'2(C15 H25 N4 Ni O4), C10 H28 N4 Ni O2, 2(Cl O4), 0.86(H2 O)'
_chemical_formula_sum            'C40 H79.72 Cl2 N12 Ni3 O18.86'
_chemical_formula_weight         1277.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6260(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8295(3)
_cell_length_b                   16.9416(5)
_cell_length_c                   14.9596(5)
_cell_measurement_reflns_used    6029
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.56
_cell_volume                     2739.13(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997b) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .039
_diffrn_reflns_av_sigmaI/netI    .0464
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20675
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  .8694
_exptl_absorpt_correction_T_min  .6455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1345
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .12
_refine_diff_density_max         .448
_refine_diff_density_min         -.616
_refine_ls_extinction_coef       .0031(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6277
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          .0437
_refine_ls_R_factor_gt           .0342
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0347P)²+1.8839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0841
_refine_ls_wR_factor_ref         .0904
_reflns_number_gt                5362
_reflns_number_total             6277
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            na0129.cif
_cod_data_source_block           VIII
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_H-M      P21/c
_cod_database_code               2103240
_cod_database_fobs_code          2103240
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 .5000 .5000 .5000 .02030(10) Uani d S 1 . . Ni
O1 .38485(14) .60422(9) .51792(10) .0259(3) Uani d D 1 . . O
N1 .39309(15) .43568(10) .58281(11) .0236(3) Uani d . 1 . . N
N4 .37720(15) .46280(10) .39646(11) .0237(3) Uani d . 1 . . N
C2 .27679(19) .41805(12) .52933(14) .0272(4) Uani d . 1 . . C
C3 .30689(19) .39725(12) .43400(14) .0274(4) Uani d . 1 . . C
C5 .4313(2) .44231(13) .31113(14) .0302(5) Uani d . 1 . . C
C6 .5073(2) .50998(14) .27584(14) .0330(5) Uani d . 1 . . C
C7 .6280(2) .52759(14) .32990(14) .0302(5) Uani d . 1 . . C
Ni2 .05830(2) .726187(13) .219586(15) .01786(9) Uani d . 1 . . Ni
N21 .24350(16) .74376(10) .25471(11) .0243(3) Uani d . 1 . . N
N24 .11892(16) .65442(9) .11953(10) .0229(3) Uani d . 1 . . N
N28 -.12864(16) .70977(10) .18166(11) .0232(3) Uani d . 1 . . N
N211 -.00371(16) .79631(9) .32214(10) .0229(3) Uani d . 1 . . N
C22 .3101(2) .71693(13) .17691(15) .0309(5) Uani d . 1 . . C
C23 .2520(2) .64054(13) .14163(14) .0293(4) Uani d . 1 . . C
C25 .0468(2) .58163(12) .10260(14) .0290(4) Uani d . 1 . . C
C26 -.0892(2) .59926(13) .07795(14) .0312(5) Uani d . 1 . . C
C27 -.1634(2) .62875(13) .15456(14) .0286(4) Uani d . 1 . . C
C29 -.1968(2) .73968(14) .25759(14) .0302(4) Uani d . 1 . . C
C210 -.1339(2) .81369(12) .29573(14) .0286(4) Uani d . 1 . . C
C212 .0701(2) .86785(12) .34468(13) .0295(5) Uani d . 1 . . C
C213 .2064(2) .84962(13) .36452(14) .0332(5) Uani d . 1 . . C
C214 .2767(2) .82481(13) .28417(14) .0307(5) Uani d . 1 . . C
O31 .22188(12) .61039(8) .37722(9) .0241(3) Uani d . 1 . . O
O32 .03561(12) .63084(8) .30767(8) .0203(3) Uani d . 1 . . O
O33 .05499(14) .67231(8) .64061(8) .0238(3) Uani d . 1 . . O
O34 .06560(15) .71343(8) .49881(9) .0294(3) Uani d . 1 . . O
C31 .04684(16) .55333(10) .43868(11) .0159(3) Uani d . 1 . . C
C32 .03135(16) .57742(10) .52690(11) .0163(3) Uani d . 1 . . C
C33 .01418(16) .47667(10) .41329(11) .0170(3) Uani d . 1 . . C
C37 .10573(17) .60403(10) .37045(11) .0175(3) Uani d . 1 . . C
C38 .05380(17) .66177(10) .55700(11) .0180(4) Uani d . 1 . . C
O2 .6171(6) 1.0018(3) .5361(5) .080(3) Uani d P .430(9) . . O
Cl1 .56740(10) .78843(7) .45060(7) .0347(2) Uani d P .914(4) A 1 Cl
O3 .4901(2) .76585(13) .52103(15) .0531(7) Uani d P .914(4) A 1 O
O4 .5410(2) .73697(12) .37519(14) .0498(6) Uani d P .914(4) A 1 O
O5 .5434(3) .86856(12) .42446(17) .0570(7) Uani d P .914(4) A 1 O
O6 .6948(3) .7793(2) .4816(3) .0500(7) Uani d P .914(4) A 1 O
Cl21 .5838(12) .8020(8) .4670(9) .0347(2) Uani d PD .086(4) A 2 Cl
O23 .540(2) .8302(13) .5482(13) .052(5) Uiso d PD .086(4) A 2 O
O24 .502(2) .7348(12) .4352(15) .052(5) Uiso d PD .086(4) A 2 O
O25 .569(3) .8595(15) .3952(15) .052(5) Uiso d PD .086(4) A 2 O
O26 .708(3) .773(2) .477(3) .052(5) Uiso d PD .086(4) A 2 O
H1A .415(3) .6503(16) .5209(19) .050(6) Uiso d D 1 . . H
H1B .328(3) .6076(18) .4750(18) .050(6) Uiso d D 1 . . H
H11 .4333 .3879 .5944 .028 Uiso calc R 1 . . H
H4 .3217 .5039 .3844 .028 Uiso calc R 1 . . H
H2A .2214 .4646 .5286 .033 Uiso calc R 1 . . H
H2B .2338 .3733 .5564 .033 Uiso calc R 1 . . H
H3A .3565 .3482 .4342 .033 Uiso calc R 1 . . H
H3B .2294 .3883 .3967 .033 Uiso calc R 1 . . H
H5A .3640 .4287 .2659 .036 Uiso calc R 1 . . H
H5B .4849 .3953 .3204 .036 Uiso calc R 1 . . H
H6A .5265 .4976 .2136 .040 Uiso calc R 1 . . H
H6B .4558 .5583 .2739 .040 Uiso calc R 1 . . H
H7A .6748 .4778 .3401 .036 Uiso calc R 1 . . H
H7B .6789 .5635 .2951 .036 Uiso calc R 1 . . H
H21 .2651 .7100 .3021 .029 Uiso calc R 1 . . H
H24 .1127 .6837 .0668 .027 Uiso calc R 1 . . H
H28 -.1479 .7425 .1329 .028 Uiso calc R 1 . . H
H211 -.0026 .7652 .3734 .027 Uiso calc R 1 . . H
H22A .3985 .7082 .1951 .037 Uiso calc R 1 . . H
H22B .3046 .7577 .1294 .037 Uiso calc R 1 . . H
H23A .2926 .6232 .0875 .035 Uiso calc R 1 . . H
H23B .2629 .5986 .1875 .035 Uiso calc R 1 . . H
H25A .0534 .5480 .1569 .035 Uiso calc R 1 . . H
H25B .0819 .5519 .0532 .035 Uiso calc R 1 . . H
H26A -.0940 .6394 .0298 .037 Uiso calc R 1 . . H
H26B -.1289 .5506 .0533 .037 Uiso calc R 1 . . H
H27A -.2527 .6273 .1357 .034 Uiso calc R 1 . . H
H27B -.1494 .5930 .2066 .034 Uiso calc R 1 . . H
H29A -.1983 .6987 .3047 .036 Uiso calc R 1 . . H
H29B -.2833 .7519 .2368 .036 Uiso calc R 1 . . H
H10A -.1386 .8561 .2502 .034 Uiso calc R 1 . . H
H10B -.1766 .8321 .3484 .034 Uiso calc R 1 . . H
H12A .0372 .8936 .3976 .035 Uiso calc R 1 . . H
H12B .0611 .9054 .2940 .035 Uiso calc R 1 . . H
H13A .2136 .8069 .4097 .040 Uiso calc R 1 . . H
H13B .2469 .8970 .3916 .040 Uiso calc R 1 . . H
H14A .2578 .8620 .2341 .037 Uiso calc R 1 . . H
H14B .3668 .8274 .3002 .037 Uiso calc R 1 . . H
H33 .0233 .4607 .3532 .020 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni .3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 '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
N1 Ni1 N1 3_666 . 180 no
N1 Ni1 N4 3_666 . 94.00(6) no
N1 Ni1 N4 . . 86.00(6) no
N1 Ni1 N4 3_666 3_666 85.99(6) no
N1 Ni1 N4 . 3_666 94.01(6) no
N4 Ni1 N4 . 3_666 180 no
N1 Ni1 O1 3_666 3_666 90.39(6) no
N1 Ni1 O1 . 3_666 89.60(6) no
N4 Ni1 O1 . 3_666 90.39(6) no
N4 Ni1 O1 3_666 3_666 89.61(6) no
N1 Ni1 O1 3_666 . 89.61(6) no
N1 Ni1 O1 . . 90.40(6) no
N4 Ni1 O1 . . 89.61(6) no
N4 Ni1 O1 3_666 . 90.39(6) no
O1 Ni1 O1 3_666 . 180 no
Ni1 O1 H1A . . 122(2) no
Ni1 O1 H1B . . 110(2) no
H1A O1 H1B . . 103(3) no
C7 N1 C2 3_666 . 112.9(2) no
C7 N1 Ni1 3_666 . 115.7(2) no
C2 N1 Ni1 . . 105.9(2) no
C7 N1 H11 3_666 . 107.3 no
C2 N1 H11 . . 107.3 no
Ni1 N1 H11 . . 107.3 no
C3 N4 C5 . . 113.2(2) no
C3 N4 Ni1 . . 105.4(2) no
C5 N4 Ni1 . . 116.4(2) no
C3 N4 H4 . . 107.1 no
C5 N4 H4 . . 107.1 no
Ni1 N4 H4 . . 107.1 no
N1 C2 C3 . . 109.12(16) no
N1 C2 H2A . . 109.9 no
C3 C2 H2A . . 109.9 no
N1 C2 H2B . . 109.9 no
C3 C2 H2B . . 109.9 no
H2A C2 H2B . . 108.3 no
N4 C3 C2 . . 109.1(2) no
N4 C3 H3A . . 109.9 no
C2 C3 H3A . . 109.9 no
N4 C3 H3B . . 109.9 no
C2 C3 H3B . . 109.9 no
H3A C3 H3B . . 108.3 no
N4 C5 C6 . . 112.0(2) no
N4 C5 H5A . . 109.2 no
C6 C5 H5A . . 109.2 no
N4 C5 H5B . . 109.2 no
C6 C5 H5B . . 109.2 no
H5A C5 H5B . . 107.9 no
C7 C6 C5 . . 115.3(2) no
C7 C6 H6A . . 108.4 no
C5 C6 H6A . . 108.4 no
C7 C6 H6B . . 108.4 no
C5 C6 H6B . . 108.4 no
H6A C6 H6B . . 107.5 no
N1 C7 C6 3_666 . 112.1(2) no
N1 C7 H7A 3_666 . 109.2 no
C6 C7 H7A . . 109.2 no
N1 C7 H7B 3_666 . 109.2 no
C6 C7 H7B . . 109.2 no
H7A C7 H7B . . 107.9 no
N21 Ni2 N24 . . 85.48(7) no
N21 Ni2 N211 . . 94.80(7) no
N24 Ni2 N211 . . 178.71(6) no
N21 Ni2 O33 . 4_575 90.39(6) no
N24 Ni2 O33 . 4_575 93.99(6) no
N211 Ni2 O33 . 4_575 87.26(6) no
N21 Ni2 N28 . . 178.82(6) no
N24 Ni2 N28 . . 94.12(7) no
N211 Ni2 N28 . . 85.63(7) no
O33 Ni2 N28 4_575 . 88.53(6) no
N21 Ni2 O32 . . 95.81(6) no
N24 Ni2 O32 . . 93.26(6) no
N211 Ni2 O32 . . 85.47(6) no
O33 Ni2 O32 4_575 . 170.81(5) no
N28 Ni2 O32 . . 85.32(6) no
C22 N21 C214 . . 113.5(2) no
C22 N21 Ni2 . . 105.7(2) no
C214 N21 Ni2 . . 115.1(2) no
C22 N21 H21 . . 107.4 no
C214 N21 H21 . . 107.4 no
Ni2 N21 H21 . . 107.4 no
C25 N24 C23 . . 113.9(2) no
C25 N24 Ni2 . . 115.3(2) no
C23 N24 Ni2 . . 106.4(2) no
C25 N24 H24 . . 106.9 no
C23 N24 H24 . . 106.9 no
Ni2 N24 H24 . . 106.9 no
C27 N28 C29 . . 113.5(2) no
C27 N28 Ni2 . . 115.2(2) no
C29 N28 Ni2 . . 105.5(2) no
C27 N28 H28 . . 107.4 no
C29 N28 H28 . . 107.4 no
Ni2 N28 H28 . . 107.4 no
C210 N211 C212 . . 113.1(2) no
C210 N211 Ni2 . . 105.3(2) no
C212 N211 Ni2 . . 116.1(2) no
C210 N211 H211 . . 107.3 no
C212 N211 H211 . . 107.3 no
Ni2 N211 H211 . . 107.3 no
N21 C22 C23 . . 108.9(2) no
N21 C22 H22A . . 109.9 no
C23 C22 H22A . . 109.9 no
N21 C22 H22B . . 109.9 no
C23 C22 H22B . . 109.9 no
H22A C22 H22B . . 108.3 no
N24 C23 C22 . . 108.6(2) no
N24 C23 H23A . . 110.0 no
C22 C23 H23A . . 110.0 no
N24 C23 H23B . . 110.0 no
C22 C23 H23B . . 110.0 no
H23A C23 H23B . . 108.4 no
N24 C25 C26 . . 111.8(2) no
N24 C25 H25A . . 109.3 no
C26 C25 H25A . . 109.3 no
N24 C25 H25B . . 109.3 no
C26 C25 H25B . . 109.3 no
H25A C25 H25B . . 107.9 no
C27 C26 C25 . . 115.4(2) no
C27 C26 H26A . . 108.4 no
C25 C26 H26A . . 108.4 no
C27 C26 H26B . . 108.4 no
C25 C26 H26B . . 108.4 no
H26A C26 H26B . . 107.5 no
N28 C27 C26 . . 112.0(2) no
N28 C27 H27A . . 109.2 no
C26 C27 H27A . . 109.2 no
N28 C27 H27B . . 109.2 no
C26 C27 H27B . . 109.2 no
H27A C27 H27B . . 107.9 no
N28 C29 C210 . . 109.7(2) no
N28 C29 H29A . . 109.7 no
C210 C29 H29A . . 109.7 no
N28 C29 H29B . . 109.7 no
C210 C29 H29B . . 109.7 no
H29A C29 H29B . . 108.2 no
N211 C210 C29 . . 109.6(2) no
N211 C210 H10A . . 109.8 no
C29 C210 H10A . . 109.8 no
N211 C210 H10B . . 109.8 no
C29 C210 H10B . . 109.8 no
H10A C210 H10B . . 108.2 no
N211 C212 C213 . . 112.5(2) no
N211 C212 H12A . . 109.1 no
C213 C212 H12A . . 109.1 no
N211 C212 H12B . . 109.1 no
C213 C212 H12B . . 109.1 no
H12A C212 H12B . . 107.8 no
C212 C213 C214 . . 115.5(2) no
C212 C213 H13A . . 108.4 no
C214 C213 H13A . . 108.4 no
C212 C213 H13B . . 108.4 no
C214 C213 H13B . . 108.4 no
H13A C213 H13B . . 107.5 no
N21 C214 C213 . . 111.5(2) no
N21 C214 H14A . . 109.3 no
C213 C214 H14A . . 109.3 no
N21 C214 H14B . . 109.3 no
C213 C214 H14B . . 109.3 no
H14A C214 H14B . . 108.0 no
C37 O32 Ni2 . . 131.0(2) no
C38 O33 Ni2 . 4_576 132.6(2) no
C33 C31 C32 . . 119.0(2) no
C33 C31 C37 . . 117.3(2) no
C32 C31 C37 . . 123.6(2) no
C33 C32 C31 3_566 . 118.8(2) no
C33 C32 C38 3_566 . 119.1(2) no
C31 C32 C38 . . 121.9(2) no
C31 C33 C32 . 3_566 122.2(2) no
C31 C33 H33 . . 118.9 no
C32 C33 H33 3_566 . 118.9 no
O32 C37 O31 . . 125.7(2) no
O32 C37 C31 . . 116.8(2) no
O31 C37 C31 . . 117.2(2) no
O34 C38 O33 . . 126.7(2) no
O34 C38 C32 . . 118.5(2) no
O33 C38 C32 . . 114.8(2) no
O5 Cl1 O6 . . 110.1(2) no
O5 Cl1 O3 . . 110.4(2) no
O6 Cl1 O3 . . 109.1(2) no
O5 Cl1 O4 . . 109.7(2) no
O6 Cl1 O4 . . 109.1(2) no
O3 Cl1 O4 . . 108.5(2) no
O23 Cl21 O26 . . 113(2) no
O23 Cl21 O25 . . 113(2) no
O26 Cl21 O25 . . 111(2) no
O23 Cl21 O24 . . 108(2) no
O26 Cl21 O24 . . 108(2) no
O25 Cl21 O24 . . 104(2) 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 N1 3_666 2.060(2) no
Ni1 N1 . 2.060(2) no
Ni1 N4 . 2.075(2) no
Ni1 N4 3_666 2.075(2) no
Ni1 O1 3_666 2.188(2) no
Ni1 O1 . 2.188(2) no
O1 H1A . .85(3) no
O1 H1B . .86(3) no
N1 C7 3_666 1.477(3) no
N1 C2 . 1.479(3) no
N1 H11 . .93 no
N4 C3 . 1.477(3) no
N4 C5 . 1.479(3) no
N4 H4 . .93 no
C2 C3 . 1.524(3) no
C2 H2A . .99 no
C2 H2B . .99 no
C3 H3A . .99 no
C3 H3B . .99 no
C5 C6 . 1.525(3) no
C5 H5A . .99 no
C5 H5B . .99 no
C6 C7 . 1.523(3) no
C6 H6A . .99 no
C6 H6B . .99 no
C7 N1 3_666 1.477(3) no
C7 H7A . .99 no
C7 H7B . .99 no
Ni2 N21 . 2.063(2) no
Ni2 N24 . 2.067(2) no
Ni2 N211 . 2.085(2) no
Ni2 O33 4_575 2.085(2) no
Ni2 N28 . 2.086(2) no
Ni2 O32 . 2.109(2) no
N21 C22 . 1.479(3) no
N21 C214 . 1.480(3) no
N21 H21 . .93 no
N24 C25 . 1.473(3) no
N24 C23 . 1.477(3) no
N24 H24 . .93 no
N28 C27 . 1.474(3) no
N28 C29 . 1.482(3) no
N28 H28 . .93 no
N211 C210 . 1.469(3) no
N211 C212 . 1.479(3) no
N211 H211 . .93 no
C22 C23 . 1.519(3) no
C22 H22A . .99 no
C22 H22B . .99 no
C23 H23A . .99 no
C23 H23B . .99 no
C25 C26 . 1.525(3) no
C25 H25A . .99 no
C25 H25B . .99 no
C26 C27 . 1.525(3) no
C26 H26A . .99 no
C26 H26B . .99 no
C27 H27A . .99 no
C27 H27B . .99 no
C29 C210 . 1.521(3) no
C29 H29A . .99 no
C29 H29B . .99 no
C210 H10A . .99 no
C210 H10B . .99 no
C212 C213 . 1.519(3) no
C212 H12A . .99 no
C212 H12B . .99 no
C213 C214 . 1.523(3) no
C213 H13A . .99 no
C213 H13B . .99 no
C214 H14A . .99 no
C214 H14B . .99 no
O31 C37 . 1.260(2) no
O32 C37 . 1.255(2) no
O33 C38 . 1.263(2) no
O33 Ni2 4_576 2.086(2) no
O34 C38 . 1.247(2) no
C31 C33 . 1.393(2) no
C31 C32 . 1.401(2) no
C31 C37 . 1.506(2) no
C32 C33 3_566 1.393(2) no
C32 C38 . 1.513(2) no
C33 C32 3_566 1.393(2) no
C33 H33 . .95 no
Cl1 O5 . 1.432(2) no
Cl1 O6 . 1.436(3) no
Cl1 O3 . 1.438(2) no
Cl1 O4 . 1.440(2) no
Cl21 O23 . 1.42(2) no
Cl21 O26 . 1.43(2) no
Cl21 O25 . 1.45(2) no
Cl21 O24 . 1.50(2) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1A O3 . .85(3) 2.12(3) 2.965(3) 177(3) y
O1 H1A O24 . .85(3) 2.17(4) 2.87(2) 139(3) y
O1 H1B O31 . .86(3) 1.80(3) 2.662(2) 173(3) y
N1 H11 O4 3_666 .93 2.18 3.066(3) 159 y
N1 H11 O24 3_666 .93 2.25 3.12(2) 156 y
N4 H4 O31 . .93 2.10 3.017(2) 167 y
N21 H21 O31 . .93 2.10 2.928(2) 148 y
N24 H24 O34 4_575 .93 2.07 2.911(2) 150 y
N211 H211 O34 . .93 2.16 3.045(2) 159 y
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
N4 Ni1 N1 C7 . 3_666 -140.2(2) no
N4 Ni1 N1 C7 3_666 3_666 39.9(2) no
O1 Ni1 N1 C7 3_666 3_666 129.4(2) no
O1 Ni1 N1 C7 . 3_666 -50.6(2) no
N4 Ni1 N1 C2 . . -14.3(2) no
N4 Ni1 N1 C2 3_666 . 165.7(2) no
O1 Ni1 N1 C2 3_666 . -104.8(2) no
O1 Ni1 N1 C2 . . 75.2(2) no
N1 Ni1 N4 C3 3_666 . 165.4(2) no
N1 Ni1 N4 C3 . . -14.6(2) no
O1 Ni1 N4 C3 3_666 . 74.9(2) no
O1 Ni1 N4 C3 . . -105.1(2) no
N1 Ni1 N4 C5 3_666 . 39.0(2) no
N1 Ni1 N4 C5 . . -141.0(2) no
O1 Ni1 N4 C5 3_666 . -51.4(2) no
O1 Ni1 N4 C5 . . 128.6(2) no
C7 N1 C2 C3 3_666 . 1678.0(2) no
Ni1 N1 C2 C3 . . 40.5(2) no
C5 N4 C3 C2 . . 169.0(2) no
Ni1 N4 C3 C2 . . 40.6420 no
N1 C2 C3 N4 . . -56.3(2) no
C3 N4 C5 C6 . . -177.89(2) no
Ni1 N4 C5 C6 . . -55.4(2) no
N4 C5 C6 C7 . . 69.7(2) no
C5 C6 C7 N1 . 3_666 -71.4(2) no
N24 Ni2 N21 C22 . . 16.1(2) no
N211 Ni2 N21 C22 . . -165.1(2) no
O33 Ni2 N21 C22 4_575 . -77.9(2) no
O32 Ni2 N21 C22 . . 108.9(2) no
N24 Ni2 N21 C214 . . 142.1(2) no
N211 Ni2 N21 C214 . . -39.2(2) no
O33 Ni2 N21 C214 4_575 . 48.1(2) no
O32 Ni2 N21 C214 . . -125.1(2) no
N21 Ni2 N24 C25 . . 140.5(2) no
O33 Ni2 N24 C25 4_575 . -129.5(2) no
N28 Ni2 N24 C25 . . -40.7(2) no
O32 Ni2 N24 C25 . . 44.9(2) no
N21 Ni2 N24 C23 . . 13.2(2) no
O33 Ni2 N24 C23 4_575 . 103.3(2) no
N28 Ni2 N24 C23 . . -167.9(2) no
O32 Ni2 N24 C23 . . -82.4(2) no
N24 Ni2 N28 C27 . . 40.1(2) no
N211 Ni2 N28 C27 . . -138.6(2) no
O33 Ni2 N28 C27 4_575 . 134.0(2) no
O32 Ni2 N28 C27 . . -52.8(2) no
N24 Ni2 N28 C29 . . 166.1(2) no
N211 Ni2 N28 C29 . . -12.7(2) no
O33 Ni2 N28 C29 4_575 . -100.0(2) no
O32 Ni2 N28 C29 . . 73.2(2) no
N21 Ni2 N211 C210 . . 162.9(2) no
O33 Ni2 N211 C210 4_575 . 72.7(2) no
N28 Ni2 N211 C210 . . -16.1(2) no
O32 Ni2 N211 C210 . . -101.7(2) no
N21 Ni2 N211 C212 . . 36.9(2) no
O33 Ni2 N211 C212 4_575 . -53.3(2) no
N28 Ni2 N211 C212 . . -142.0(2) no
O32 Ni2 N211 C212 . . 132.3(2) no
C214 N21 C22 C23 . . -169.4(2) no
Ni2 N21 C22 C23 . . -42.4(2) no
C25 N24 C23 C22 . . -167.9(2) no
Ni2 N24 C23 C22 . . -39.8(2) no
N21 C22 C23 N24 . . 56.6(2) no
C23 N24 C25 C26 . . -178.6(2) no
Ni2 N24 C25 C26 . . 58.0(2) no
N24 C25 C26 C27 . . -71.7(2) no
C29 N28 C27 C26 . . -178.6(2) no
Ni2 N28 C27 C26 . . -56.8(2) no
C25 C26 C27 N28 . . 71.1(2) no
C27 N28 C29 C210 . . 166.0(2) no
Ni2 N28 C29 C210 . . 38.9(2) no
C212 N211 C210 C29 . . 169.7(2) no
Ni2 N211 C210 C29 . . 41.8(2) no
N28 C29 C210 N211 . . -56.4(2) no
C210 N211 C212 C213 . . -175.4(2) no
Ni2 N211 C212 C213 . . -53.4(2) no
N211 C212 C213 C214 . . 70.3(2) no
C22 N21 C214 C213 . . -179.8(2) no
Ni2 N21 C214 C213 . . 58.4(2) no
C212 C213 C214 N21 . . -73.2(2) no
N21 Ni2 O32 C37 . . 10.84(16) no
N24 Ni2 O32 C37 . . 96.62(16) no
N211 Ni2 O32 C37 . . -83.5(2) no
N28 Ni2 O32 C37 . . -169.5(2) no
C33 C31 C32 C33 . 3_566 1.1(3) no
C37 C31 C32 C33 . 3_566 -174.3(2) no
C33 C31 C32 C38 . . -174.4(2) no
C37 C31 C32 C38 . . 10.2(3) no
C32 C31 C33 C32 . 3_566 -1.2(3) no
C37 C31 C33 C32 . 3_566 174.6(2) no
Ni2 O32 C37 O31 . . -25.6(3) no
Ni2 O32 C37 C31 . . 160.6(2) no
C33 C31 C37 O32 . . 75.1(2) no
C32 C31 C37 O32 . . -109.4(2) no
C33 C31 C37 O31 . . -99.3(2) no
C32 C31 C37 O31 . . 76.3(2) no
Ni2 O33 C38 O34 4_576 . 7.0(3) no
Ni2 O33 C38 C32 4_576 . -170.9(2) no
C33 C32 C38 O34 3_566 . -163.1(2) no
C31 C32 C38 O34 . . 12.4(3) no
C33 C32 C38 O33 3_566 . 15.0(2) no
C31 C32 C38 O33 . . -169.6(2) no
