#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/01/4300189.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_4300189
loop_
_publ_author_name
'Bim Graham'
'Martin J. Grannas'
'Milton T. W. Hearn'
'Christopher M. Kepert'
'Leone Spiccia'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   Nedlands
   Western Australia 6907
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
Coordination Chemistry of a Novel Tetramacrocyclic Ligand Derived from
1,4,7-Triazacyclononane: Synthesis, Structure, and Properties of
Nickel(II) and Copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1092
_journal_page_last               1099
_journal_paper_doi               10.1021/ic991082z
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C34 H70 Cl4 N12 Ni2 O18'
_chemical_formula_weight         1194.21
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 100.57(2)
_cell_angle_gamma                90.000(9)
_cell_formula_units_Z            2
_cell_length_a                   9.497(3)
_cell_length_b                   13.665(5)
_cell_length_c                   19.355(6)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      15.5
_cell_volume                     2469.2(14)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        'xtal ADDREF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
        CAD4 diffractometer
;
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graohite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .022
_diffrn_reflns_av_sigmaI/netI    .049
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4516
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  600
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  .87
_exptl_absorpt_correction_T_min  .83
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 XTAL absorb
;
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       prism
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .683
_refine_diff_density_min         -.592
_refine_ls_extinction_coef       133(548)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.931
_refine_ls_goodness_of_fit_ref   2.321
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     317
_refine_ls_number_reflns         2484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .111
_refine_ls_R_factor_gt           .063
_refine_ls_shift/su_max          .06
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .078
_refine_ls_wR_factor_ref         .070
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         11.099
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                4188
_reflns_number_total             4188
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_database_code               4300189
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 .8660(8) .5470(5) .4889(4) .041(4) Uani ? ? 1.00000 ? ?
C2 .9225(9) .5086(6) .5545(4) .044(4) Uani ? ? 1.00000 ? ?
C3 1.0536(9) .4609(6) .5644(4) .050(5) Uani ? ? 1.00000 ? ?
Ni .76985(10) .74288(7) .59491(4) .0360(5) Uani ? ? 1.00000 ? ?
C11 .7157(9) .5839(6) .4700(4) .051(5) Uani ? ? 1.00000 ? ?
N11 .6821(7) .6833(4) .4907(3) .041(3) Uani ? ? 1.00000 ? ?
C12 .5236(8) .6872(6) .4817(4) .052(5) Uani ? ? 1.00000 ? ?
C13 .4755(8) .6644(6) .5500(4) .052(5) Uani ? ? 1.00000 ? ?
N14 .5493(7) .7277(4) .6050(3) .045(3) Uani ? ? 1.00000 ? ?
C15 .4914(10) .8277(7) .6032(5) .064(6) Uani ? ? 1.00000 ? ?
C16 .5498(10) .8974(7) .5589(5) .065(6) Uani ? ? 1.00000 ? ?
N17 .6932(7) .8716(5) .5424(3) .052(4) Uani ? ? 1.00000 ? ?
C18 .6965(10) .8607(7) .4662(5) .066(6) Uani ? ? 1.00000 ? ?
C19 .7334(9) .7576(7) .4456(4) .054(5) Uani ? ? 1.00000 ? ?
C21 .8468(9) .5205(6) .6172(4) .048(4) Uani ? ? 1.00000 ? ?
N21 .8729(6) .6182(5) .6504(3) .040(3) Uani ? ? 1.00000 ? ?
C22 1.0297(9) .6392(6) .6684(4) .051(5) Uani ? ? 1.00000 ? ?
C23 1.0811(9) .7013(7) .6139(5) .057(5) Uani ? ? 1.00000 ? ?
N24 .9855(7) .7848(5) .5928(3) .054(4) Uani ? ? 1.00000 ? ?
C25 1.0172(10) .8676(7) .6436(6) .084(7) Uani ? ? 1.00000 ? ?
C26 .9565(12) .8566(9) .7083(6) .093(8) Uani ? ? 1.00000 ? ?
N27 .8191(8) .8011(5) .6961(3) .057(4) Uani ? ? 1.00000 ? ?
C28 .8147(11) .7223(9) .7477(4) .084(7) Uani ? ? 1.00000 ? ?
C29 .8118(9) .6213(7) .7157(4) .056(6) Uani ? ? 1.00000 ? ?
Cl1 1.1401(3) .8547(2) .42381(15) .0717(16) Uani ? ? 1.00000 ? ?
O11 1.2603(12) .8953(11) .4114(7) .221(12) Uani ? ? 1.00000 ? ?
O12 1.1457(14) .7630(8) .4427(10) .266(16) Uani ? ? 1.00000 ? ?
O13 1.0340(14) .8787(10) .3767(7) .258(12) Uani ? ? 1.00000 ? ?
O14 1.119(2) .9088(13) .4806(7) .31(2) Uani ? ? 1.00000 ? ?
Cl2 .4352(5) .5119(4) .7345(2) .140(3) Uani ? ? 1.00000 ? ?
O21 .5389(11) .5233(8) .7934(4) .158(8) Uani ? ? 1.00000 ? ?
O22 .3178(11) .4689(10) .7443(6) .241(12) Uani ? ? 1.00000 ? ?
O23 .4088(14) .5843(15) .6903(7) .314(18) Uani ? ? 1.00000 ? ?
O24 .5204(16) .4522(17) .6993(11) .34(2) Uani ? ? 1.00000 ? ?
O01 .373(4) .774(2) .7832(11) .57(4) Uani ? ? 1.00000 ? ?
H3 1.08926 .43128 .60848 .06700 Uiso ? ? 1.00000 ? ?
H11a .65498 .53917 .49177 .06700 Uiso ? ? 1.00000 ? ?
H11b .68486 .57688 .42025 .06700 Uiso ? ? 1.00000 ? ?
H12a .47707 .64485 .44527 .06500 Uiso ? ? 1.00000 ? ?
H12b .48914 .75436 .46667 .06500 Uiso ? ? 1.00000 ? ?
H13a .49468 .59808 .56106 .06200 Uiso ? ? 1.00000 ? ?
H13b .37349 .67550 .54573 .06200 Uiso ? ? 1.00000 ? ?
H14 .54514 .69651 .64890 .05900 Uiso ? ? 1.00000 ? ?
H15a .51202 .85573 .65176 .08900 Uiso ? ? 1.00000 ? ?
H15b .38890 .82892 .59029 .08900 Uiso ? ? 1.00000 ? ?
H16a .55568 .96127 .58174 .07600 Uiso ? ? 1.00000 ? ?
H16b .48135 .90276 .51646 .07600 Uiso ? ? 1.00000 ? ?
H17 .76039 .92300 .55802 .07000 Uiso ? ? 1.00000 ? ?
H18a .76200 .90603 .45109 .08800 Uiso ? ? 1.00000 ? ?
H18b .60227 .87483 .43845 .08800 Uiso ? ? 1.00000 ? ?
H19a .83853 .75460 .45402 .07000 Uiso ? ? 1.00000 ? ?
H19b .69930 .74643 .39812 .07000 Uiso ? ? 1.00000 ? ?
H21a .74625 .50984 .60266 .05800 Uiso ? ? 1.00000 ? ?
H21b .88258 .47080 .65154 .05800 Uiso ? ? 1.00000 ? ?
H22a 1.08262 .57774 .67325 .05900 Uiso ? ? 1.00000 ? ?
H22b 1.05251 .67237 .71238 .05900 Uiso ? ? 1.00000 ? ?
H23a 1.08285 .65870 .57349 .08300 Uiso ? ? 1.00000 ? ?
H23b 1.17619 .72132 .63131 .08300 Uiso ? ? 1.00000 ? ?
H24 .99258 .80647 .54531 .07200 Uiso ? ? 1.00000 ? ?
H25a .98090 .92619 .61659 .09400 Uiso ? ? 1.00000 ? ?
H25b 1.11917 .87322 .65308 .09400 Uiso ? ? 1.00000 ? ?
H26a .93954 .92510 .72211 .12400 Uiso ? ? 1.00000 ? ?
H26b 1.02696 .83009 .74207 .12400 Uiso ? ? 1.00000 ? ?
H27 .74111 .84266 .70413 .07800 Uiso ? ? 1.00000 ? ?
H28a .73553 .73065 .77057 .09700 Uiso ? ? 1.00000 ? ?
H28b .90149 .72630 .78294 .09700 Uiso ? ? 1.00000 ? ?
H29a .71075 .60260 .70321 .07600 Uiso ? ? 1.00000 ? ?
H29b .85850 .57653 .74823 .07600 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni ? 0 4 .284973 1.113 'Int Tables Vol IV Tables 2.2B and 2.3.1'
C ? 0 68 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 36 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 140 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 8 .132019 .158997 'Int Tables Vol IV Tables 2.2B and  2.3.1'
N ? 0 24 .004028 .002991 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
5 6 8
-5 -6 -8
5 -6 8
-5 6 -8
4 6 -10
-4 -6 10
4 -6 -10
-4 6 10
-4 -6 -10
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
C2 C1 C11 . . . 122.9(8) ?
C2 C1 C3 . . '3 766' 118.4(7) ?
C11 C1 C3 . . '3 766' 118.2(7) ?
C1 C2 C3 . . . 119.4(8) ?
C1 C2 C21 . . . 121.8(7) ?
C3 C2 C21 . . . 118.8(7) ?
C2 C3 H3 . . . 119.2(8) ?
C2 C3 C1 . . '3 766' 122.2(7) ?
H3 C3 C1 . . '3 766' 118.6(8) ?
N11 Ni N14 . . . 80.5(2) ?
N11 Ni N17 . . . 80.0(2) ?
N11 Ni N21 . . . 103.1(2) ?
N11 Ni N24 . . . 106.6(2) ?
N11 Ni N27 . . . 170.8(3) ?
N14 Ni N17 . . . 82.4(2) ?
N14 Ni N21 . . . 103.9(2) ?
N14 Ni N24 . . . 169.2(2) ?
N14 Ni N27 . . . 90.3(3) ?
N17 Ni N21 . . . 173.3(2) ?
N17 Ni N24 . . . 90.8(3) ?
N17 Ni N27 . . . 97.7(2) ?
N21 Ni N24 . . . 82.6(2) ?
N21 Ni N27 . . . 80.2(2) ?
N24 Ni N27 . . . 82.2(3) ?
C1 C11 N11 . . . 119.4(6) ?
C1 C11 H11a . . . 107.1(7) ?
C1 C11 H11b . . . 108.3(8) ?
N11 C11 H11a . . . 106.5(7) ?
N11 C11 H11b . . . 109.0(7) ?
H11a C11 H11b . . . 105.8(7) ?
Ni N11 C11 . . . 122.0(4) ?
Ni N11 C12 . . . 107.5(5) ?
Ni N11 C19 . . . 100.2(4) ?
C11 N11 C12 . . . 105.5(6) ?
C11 N11 C19 . . . 111.3(6) ?
C12 N11 C19 . . . 110.1(6) ?
N11 C12 C13 . . . 110.7(6) ?
N11 C12 H12a . . . 112.7(7) ?
N11 C12 H12b . . . 109.8(7) ?
C13 C12 H12a . . . 110.4(7) ?
C13 C12 H12b . . . 108.0(7) ?
H12a C12 H12b . . . 105.0(7) ?
C12 C13 N14 . . . 109.7(6) ?
C12 C13 H13a . . . 108.7(7) ?
C12 C13 H13b . . . 110.6(6) ?
N14 C13 H13a . . . 111.1(6) ?
N14 C13 H13b . . . 108.1(7) ?
H13a C13 H13b . . . 108.6(8) ?
Ni N14 C13 . . . 109.8(5) ?
Ni N14 C15 . . . 105.9(5) ?
Ni N14 H14 . . . 108.8(4) ?
C13 N14 C15 . . . 114.1(6) ?
C13 N14 H14 . . . 107.0(6) ?
C15 N14 H14 . . . 111.0(6) ?
N14 C15 C16 . . . 116.1(8) ?
N14 C15 H15a . . . 109.0(7) ?
N14 C15 H15b . . . 112.3(8) ?
C16 C15 H15a . . . 105.8(8) ?
C16 C15 H15b . . . 108.2(8) ?
H15a C15 H15b . . . 104.6(10) ?
C15 C16 N17 . . . 115.5(8) ?
C15 C16 H16a . . . 108.3(9) ?
C15 C16 H16b . . . 106.5(8) ?
N17 C16 H16a . . . 109.2(8) ?
N17 C16 H16b . . . 109.8(9) ?
H16a C16 H16b . . . 107.2(9) ?
Ni N17 C16 . . . 110.1(5) ?
Ni N17 C18 . . . 109.2(5) ?
Ni N17 H17 . . . 108.1(4) ?
C16 N17 C18 . . . 114.9(6) ?
C16 N17 H17 . . . 109.8(7) ?
C18 N17 H17 . . . 104.6(6) ?
N17 C18 C19 . . . 113.6(7) ?
N17 C18 H18a . . . 111.7(8) ?
N17 C18 H18b . . . 110.0(9) ?
C19 C18 H18a . . . 108.9(9) ?
C19 C18 H18b . . . 105.7(8) ?
H18a C18 H18b . . . 106.5(9) ?
N11 C19 C18 . . . 111.4(7) ?
N11 C19 H19a . . . 108.0(7) ?
N11 C19 H19b . . . 112.2(8) ?
C18 C19 H19a . . . 105.7(8) ?
C18 C19 H19b . . . 110.8(8) ?
H19a C19 H19b . . . 108.4(9) ?
C2 C21 N21 . . . 112.0(7) ?
C2 C21 H21a . . . 109.9(7) ?
C2 C21 H21b . . . 108.3(7) ?
N21 C21 H21a . . . 110.1(7) ?
N21 C21 H21b . . . 108.9(6) ?
H21a C21 H21b . . . 107.5(8) ?
Ni N21 C21 . . . 118.2(4) ?
Ni N21 C22 . . . 107.9(5) ?
Ni N21 C29 . . . 100.9(5) ?
C21 N21 C22 . . . 110.8(6) ?
C21 N21 C29 . . . 109.5(6) ?
C22 N21 C29 . . . 108.9(5) ?
N21 C22 C23 . . . 112.5(6) ?
N21 C22 H22a . . . 109.4(7) ?
N21 C22 H22b . . . 110.7(8) ?
C23 C22 H22a . . . 109.0(8) ?
C23 C22 H22b . . . 108.0(8) ?
H22a C22 H22b . . . 107.2(7) ?
C22 C23 N24 . . . 111.7(7) ?
C22 C23 H23a . . . 106.3(8) ?
C22 C23 H23b . . . 109.0(8) ?
N24 C23 H23a . . . 109.9(7) ?
N24 C23 H23b . . . 112.1(8) ?
H23a C23 H23b . . . 107.6(9) ?
Ni N24 C23 . . . 109.4(5) ?
Ni N24 C25 . . . 105.6(5) ?
Ni N24 H24 . . . 109.3(4) ?
C23 N24 C25 . . . 111.5(6) ?
C23 N24 H24 . . . 110.5(7) ?
C25 N24 H24 . . . 110.4(7) ?
N24 C25 C26 . . . 114.7(8) ?
N24 C25 H25a . . . 105.0(9) ?
N24 C25 H25b . . . 105.2(9) ?
C26 C25 H25a . . . 112.3(10) ?
C26 C25 H25b . . . 112.6(10) ?
H25a C25 H25b . . . 106.3(10) ?
C25 C26 N27 . . . 112.6(8) ?
C25 C26 H26a . . . 103.8(10) ?
C25 C26 H26b . . . 107.2(11) ?
N27 C26 H26a . . . 110.0(10) ?
N27 C26 H26b . . . 114.5(11) ?
H26a C26 H26b . . . 108.2(11) ?
Ni N27 C26 . . . 112.5(6) ?
Ni N27 C28 . . . 109.2(5) ?
Ni N27 H27 . . . 109.1(4) ?
C26 N27 C28 . . . 113.4(7) ?
C26 N27 H27 . . . 110.5(7) ?
C28 N27 H27 . . . 101.7(7) ?
N27 C28 C29 . . . 113.0(7) ?
N27 C28 H28a . . . 110.6(10) ?
N27 C28 H28b . . . 108.0(10) ?
C29 C28 H28a . . . 110.2(10) ?
C29 C28 H28b . . . 106.8(10) ?
H28a C28 H28b . . . 108.0(8) ?
N21 C29 C28 . . . 113.2(7) ?
N21 C29 H29a . . . 107.5(6) ?
N21 C29 H29b . . . 110.2(8) ?
C28 C29 H29a . . . 106.4(8) ?
C28 C29 H29b . . . 110.7(7) ?
H29a C29 H29b . . . 108.6(9) ?
O11 Cl1 O12 . . . 117.3(9) ?
O11 Cl1 O13 . . . 110.9(9) ?
O11 Cl1 O14 . . . 100.2(10) ?
O12 Cl1 O13 . . . 115.8(9) ?
O12 Cl1 O14 . . . 107.4(11) ?
O13 Cl1 O14 . . . 102.9(10) ?
O21 Cl2 O22 . . . 115.6(7) ?
O21 Cl2 O23 . . . 118.8(9) ?
O21 Cl2 O24 . . . 94.5(9) ?
O22 Cl2 O23 . . . 111.8(9) ?
O22 Cl2 O24 . . . 113.0(11) ?
O23 Cl2 O24 . . . 100.4(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . . 1.388(10) ?
C1 C11 . . 1.495(11) ?
C1 C3 . '3 766' 1.396(12) ?
C2 C3 . . 1.387(12) ?
C2 C21 . . 1.528(12) ?
C3 H3 . . .949(8) ?
Ni N11 . . 2.193(6) ?
Ni N14 . . 2.149(7) ?
Ni N17 . . 2.094(7) ?
Ni N21 . . 2.151(6) ?
Ni N24 . . 2.134(7) ?
Ni N27 . . 2.086(6) ?
C11 N11 . . 1.468(10) ?
C11 H11a . . .986(9) ?
C11 H11b . . .958(7) ?
N11 C12 . . 1.484(10) ?
N11 C19 . . 1.479(11) ?
C12 C13 . . 1.508(12) ?
C12 H12a . . .956(8) ?
C12 H12b . . 1.000(8) ?
C13 N14 . . 1.449(9) ?
C13 H13a . . .941(8) ?
C13 H13b . . .969(8) ?
N14 C15 . . 1.471(11) ?
N14 H14 . . .958(6) ?
C15 C16 . . 1.458(14) ?
C15 H15a . . 1.000(9) ?
C15 H15b . . .960(9) ?
C16 N17 . . 1.497(12) ?
C16 H16a . . .975(10) ?
C16 H16b . . .952(9) ?
N17 C18 . . 1.488(12) ?
N17 H17 . . .960(7) ?
C18 C19 . . 1.522(14) ?
C18 H18a . . .961(10) ?
C18 H18b . . .975(9) ?
C19 H19a . . .983(8) ?
C19 H19b . . .929(7) ?
C21 N21 . . 1.483(10) ?
C21 H21a . . .956(8) ?
C21 H21b . . .967(8) ?
N21 C22 . . 1.494(10) ?
N21 C29 . . 1.485(11) ?
C22 C23 . . 1.503(13) ?
C22 H22a . . .974(8) ?
C22 H22b . . .954(8) ?
C23 N24 . . 1.469(11) ?
C23 H23a . . .978(10) ?
C23 H23b . . .945(8) ?
N24 C25 . . 1.493(12) ?
N24 H24 . . .980(6) ?
C25 C26 . . 1.479(17) ?
C25 H25a . . .983(10) ?
C25 H25b . . .955(9) ?
C26 N27 . . 1.490(14) ?
C26 H26a . . .995(12) ?
C26 H26b . . .920(11) ?
N27 C28 . . 1.474(12) ?
N27 H27 . . .968(7) ?
C28 C29 . . 1.511(15) ?
C28 H28a . . .947(10) ?
C28 H28b . . .970(9) ?
C29 H29a . . .980(8) ?
C29 H29b . . .930(8) ?
Cl1 O11 . . 1.330(13) ?
Cl1 O12 . . 1.304(12) ?
Cl1 O13 . . 1.272(13) ?
Cl1 O14 . . 1.370(16) ?
Cl2 O21 . . 1.372(9) ?
Cl2 O22 . . 1.305(13) ?
Cl2 O23 . . 1.302(18) ?
Cl2 O24 . . 1.41(2) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C1 C1 2.813(10) . '3 766' ?
C1 C2 2.436(12) . '3 766' ?
C1 C3 2.396(10) . . ?
C1 N11 2.558(10) . . ?
C1 C21 2.549(11) . . ?
C1 H3 2.029(8) . '3 766' ?
C1 H11a 2.018(8) . . ?
C1 H11b 2.013(7) . . ?
C2 C2 2.795(12) . '3 766' ?
C2 C3 2.390(11) . '3 766' ?
C2 C11 2.532(11) . . ?
C2 N21 2.496(10) . . ?
C2 C22 2.874(11) . . ?
C2 H3 2.027(8) . . ?
C2 H21a 2.060(9) . . ?
C2 H21b 2.049(8) . . ?
C3 C3 2.732(11) . '3 766' ?
C3 C11 2.481(13) . '3 766' ?
C3 C21 2.510(13) . . ?
Ni C11 3.221(8) . . ?
Ni C12 2.995(7) . . ?
Ni C13 2.971(8) . . ?
Ni C15 2.919(10) . . ?
Ni C16 2.963(9) . . ?
Ni C18 2.941(9) . . ?
Ni C19 2.854(8) . . ?
Ni C21 3.137(8) . . ?
Ni C22 2.972(8) . . ?
Ni C23 2.966(9) . . ?
Ni C25 2.915(9) . . ?
Ni C26 2.991(11) . . ?
Ni C28 2.923(8) . . ?
Ni C29 2.836(8) . . ?
Ni H14 2.6203(12) . . ?
Ni H17 2.5598(13) . . ?
Ni H24 2.6260(11) . . ?
Ni H27 2.5718(11) . . ?
C11 C12 2.350(12) . . ?
C11 C19 2.432(13) . . ?
C11 H12a 2.379(8) . . ?
N11 C13 2.462(11) . . ?
N11 N14 2.807(9) . . ?
N11 N17 2.756(9) . . ?
N11 C18 2.479(11) . . ?
N11 H11a 1.987(6) . . ?
N11 H11b 1.997(6) . . ?
N11 H12a 2.052(6) . . ?
N11 H12b 2.051(6) . . ?
N11 H19a 2.012(7) . . ?
N11 H19b 2.022(6) . . ?
C12 N14 2.418(10) . . ?
C12 C18 2.931(13) . . ?
C12 C19 2.428(12) . . ?
C12 H11a 2.366(8) . . ?
C12 H13a 2.018(8) . . ?
C12 H13b 2.060(8) . . ?
C13 C15 2.451(13) . . ?
C13 H12a 2.047(8) . . ?
C13 H12b 2.051(8) . . ?
C13 H14 1.957(7) . . ?
N14 C16 2.485(11) . . ?
N14 N17 2.795(9) . . ?
N14 H13a 1.992(6) . . ?
N14 H13b 1.977(6) . . ?
N14 H15a 2.030(6) . . ?
N14 H15b 2.039(6) . . ?
C15 N17 2.499(12) . . ?
C15 H14 2.023(9) . . ?
C15 H16a 1.992(10) . . ?
C15 H16b 1.955(10) . . ?
C16 C18 2.516(15) . . ?
C16 H15a 1.980(10) . . ?
C16 H15b 1.980(10) . . ?
C16 H17 2.033(10) . . ?
C16 H18b 2.491(10) . . ?
N17 C19 2.519(11) . . ?
N17 H16a 2.038(7) . . ?
N17 H16b 2.027(6) . . ?
N17 H18a 2.048(6) . . ?
N17 H18b 2.039(6) . . ?
C18 H12b 2.449(10) . . ?
C18 H16b 2.486(10) . . ?
C18 H17 1.964(9) . . ?
C18 H19a 2.023(10) . . ?
C18 H19b 2.046(10) . . ?
C19 H12b 2.428(9) . . ?
C19 H18a 2.047(10) . . ?
C19 H18b 2.018(9) . . ?
C21 C22 2.449(11) . . ?
C21 C29 2.424(12) . . ?
C21 H22a 2.432(8) . . ?
N21 C23 2.492(11) . . ?
N21 N24 2.830(10) . . ?
N21 N27 2.731(10) . . ?
N21 C28 2.502(12) . . ?
N21 H21a 2.021(6) . . ?
N21 H21b 2.016(7) . . ?
N21 H22a 2.036(6) . . ?
N21 H22b 2.036(5) . . ?
N21 H29a 2.010(6) . . ?
N21 H29b 2.006(6) . . ?
C22 N24 2.460(10) . . ?
C22 C28 2.994(14) . . ?
C22 C29 2.424(13) . . ?
C22 H23a 2.010(8) . . ?
C22 H23b 2.019(9) . . ?
C23 C25 2.448(14) . . ?
C23 H22a 2.041(10) . . ?
C23 H22b 2.013(10) . . ?
C23 H24 2.031(9) . . ?
C23 H25b 2.475(10) . . ?
N24 C26 2.502(14) . . ?
N24 N27 2.776(10) . . ?
N24 H23a 2.022(7) . . ?
N24 H23b 2.023(6) . . ?
N24 H25a 1.989(7) . . ?
N24 H25b 1.972(6) . . ?
C25 N27 2.470(13) . . ?
C25 H24 2.051(11) . . ?
C25 H26a 1.970(12) . . ?
C25 H26b 1.959(12) . . ?
C26 C28 2.478(17) . . ?
C26 H25a 2.064(12) . . ?
C26 H25b 2.046(12) . . ?
C26 H27 2.041(12) . . ?
C26 H28b 2.410(12) . . ?
N27 C29 2.489(12) . . ?
N27 O22 2.971(15) . '2 656' ?
N27 H26a 2.055(7) . . ?
N27 H26b 2.050(7) . . ?
N27 H28a 2.013(7) . . ?
N27 H28b 2.000(6) . . ?
C28 H27 1.921(11) . . ?
C28 H29a 2.020(11) . . ?
C28 H29b 2.035(12) . . ?
C29 H22b 2.402(9) . . ?
C29 H28a 2.041(9) . . ?
C29 H28b 2.018(9) . . ?
O11 O12 2.25(2) . . ?
O11 O13 2.143(17) . . ?
O11 O14 2.07(2) . . ?
O12 O13 2.182(19) . . ?
O12 O14 2.15(2) . . ?
O13 O14 2.066(19) . . ?
O13 H28b 2.469(13) . '4 564' ?
O14 H24 2.349(18) . . ?
O21 O22 2.266(14) . . ?
O21 O23 2.302(16) . . ?
O21 O24 2.04(2) . . ?
O22 O23 2.16(2) . . ?
O22 O24 2.26(2) . . ?
O22 H27 2.119(13) . '2 646' ?
O23 O24 2.08(3) . . ?
O23 H14 2.247(18) . . ?
O24 O01 2.64(4) . '2 646' ?
H11a H11b 1.5513(4) . . ?
H12a H12b 1.5513(5) . . ?
H13a H13b 1.5513(4) . . ?
H15a H15b 1.5513(3) . . ?
H16a H16b 1.5514(3) . . ?
H18a H18b 1.5513(5) . . ?
H19a H19b 1.5513(4) . . ?
H21a H21b 1.5513(3) . . ?
H22a H22b 1.5514(4) . . ?
H23a H23b 1.5513(3) . . ?
H25a H25b 1.5514(3) . . ?
H26a H26b 1.5513(4) . . ?
H28a H28b 1.5513(5) . . ?
H29a H29b 1.5513(4) . . ?
