#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:22:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180390 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205974.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_7205974
loop_
_publ_author_name
'Cucos, Andrei'
'Ursu, Andrei'
'Madalan, Augustin M.'
'Duhayon, Carine'
'Sutter, Jean-Pascal'
'Andruh, Marius'
_publ_section_title
;
 Co-crystallization of coordination compounds through
 second-coordination sphere interactions
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3756
_journal_paper_doi               10.1039/c1ce05112a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C72 H84 Cl3 N11 Ni4 O28'
_chemical_formula_weight         1892.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.492(6)
_cell_angle_beta                 97.828(7)
_cell_angle_gamma                91.792(7)
_cell_formula_units_Z            2
_cell_length_a                   14.8436(13)
_cell_length_b                   15.6993(12)
_cell_length_c                   17.3575(13)
_cell_measurement_reflns_used    12892
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     3968.0(6)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.1179
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30184
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.8083
_exptl_absorpt_correction_T_min  0.7725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         13028
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0330P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                7130
_reflns_number_total             13028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05112a.txt
_cod_data_source_block           shelxlC2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3968.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205974
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0939(5) 0.3492(4) 0.5043(4) 0.088(2) Uani 1 1 d . . .
H1A H -0.1280 0.3466 0.4529 0.132 Uiso 1 1 calc R . .
H1B H -0.0599 0.4034 0.5179 0.132 Uiso 1 1 calc R . .
H1C H -0.1350 0.3436 0.5418 0.132 Uiso 1 1 calc R . .
C2 C 0.0225(4) 0.2752(3) 0.5741(3) 0.0476(15) Uani 1 1 d . . .
C3 C 0.0332(5) 0.3349(4) 0.6411(4) 0.0663(19) Uani 1 1 d . . .
H3 H 0.0013 0.3850 0.6420 0.080 Uiso 1 1 calc R . .
C4 C 0.0916(5) 0.3201(4) 0.7069(4) 0.077(2) Uani 1 1 d . . .
H4 H 0.0984 0.3606 0.7517 0.092 Uiso 1 1 calc R . .
C5 C 0.1383(5) 0.2483(4) 0.7072(4) 0.0709(19) Uani 1 1 d . . .
H5 H 0.1777 0.2400 0.7517 0.085 Uiso 1 1 calc R . .
C6 C 0.1279(4) 0.1853(3) 0.6403(3) 0.0491(15) Uani 1 1 d . . .
C7 C 0.0710(4) 0.1984(3) 0.5722(3) 0.0425(14) Uani 1 1 d . . .
C8 C 0.1759(4) 0.1087(4) 0.6451(4) 0.0546(16) Uani 1 1 d . . .
H8 H 0.2135 0.1041 0.6917 0.066 Uiso 1 1 calc R . .
C9 C 0.2261(5) -0.0302(4) 0.6009(4) 0.070(2) Uani 1 1 d . . .
H9A H 0.2865 -0.0205 0.5875 0.084 Uiso 1 1 calc R . .
H9B H 0.2318 -0.0404 0.6552 0.084 Uiso 1 1 calc R . .
C10 C 0.1785(4) -0.1042(4) 0.5492(4) 0.071(2) Uani 1 1 d . . .
H10A H 0.1291 -0.1267 0.5732 0.086 Uiso 1 1 calc R . .
H10B H 0.2202 -0.1495 0.5399 0.086 Uiso 1 1 calc R . .
C11 C 0.1353(4) -0.1243(3) 0.4092(4) 0.0532(16) Uani 1 1 d . . .
H11 H 0.1613 -0.1774 0.4098 0.064 Uiso 1 1 calc R . .
C12 C 0.0910(4) -0.1051(3) 0.3369(4) 0.0513(16) Uani 1 1 d . . .
C13 C 0.0888(5) -0.1664(4) 0.2676(4) 0.0680(19) Uani 1 1 d . . .
H13 H 0.1212 -0.2159 0.2701 0.082 Uiso 1 1 calc R . .
C14 C 0.0407(5) -0.1534(5) 0.1989(5) 0.079(2) Uani 1 1 d . . .
H14 H 0.0406 -0.1941 0.1549 0.095 Uiso 1 1 calc R . .
C15 C -0.0089(5) -0.0803(4) 0.1928(4) 0.070(2) Uani 1 1 d . . .
H15 H -0.0425 -0.0723 0.1452 0.084 Uiso 1 1 calc R . .
C16 C -0.0076(4) -0.0202(4) 0.2577(4) 0.0542(16) Uani 1 1 d . . .
C17 C 0.0432(4) -0.0294(3) 0.3307(3) 0.0444(14) Uani 1 1 d . . .
C18 C -0.1227(5) 0.0635(5) 0.1949(4) 0.094(3) Uani 1 1 d . . .
H18A H -0.1501 0.1177 0.2048 0.141 Uiso 1 1 calc R . .
H18B H -0.1687 0.0177 0.1878 0.141 Uiso 1 1 calc R . .
H18C H -0.0943 0.0620 0.1483 0.141 Uiso 1 1 calc R . .
C21 C 0.1364(4) 0.4398(3) 0.4764(3) 0.0595(18) Uani 1 1 d . . .
H21A H 0.0940 0.4554 0.4343 0.089 Uiso 1 1 calc R . .
H21B H 0.1866 0.4816 0.4886 0.089 Uiso 1 1 calc R . .
H21C H 0.1066 0.4380 0.5219 0.089 Uiso 1 1 calc R . .
C22 C 0.2310(4) 0.3236(3) 0.5062(3) 0.0367(13) Uani 1 1 d . . .
C23 C 0.2614(4) 0.3639(4) 0.5813(3) 0.0539(16) Uani 1 1 d . . .
H23 H 0.2390 0.4164 0.5990 0.065 Uiso 1 1 calc R . .
C24 C 0.3248(4) 0.3263(4) 0.6299(3) 0.0632(18) Uani 1 1 d . . .
H24 H 0.3454 0.3541 0.6801 0.076 Uiso 1 1 calc R . .
C25 C 0.3579(4) 0.2490(4) 0.6054(3) 0.0577(17) Uani 1 1 d . . .
H25 H 0.4003 0.2241 0.6390 0.069 Uiso 1 1 calc R . .
C26 C 0.3281(4) 0.2071(3) 0.5298(3) 0.0395(13) Uani 1 1 d . . .
C27 C 0.2646(3) 0.2445(3) 0.4787(3) 0.0352(13) Uani 1 1 d . . .
C28 C 0.3634(4) 0.1265(3) 0.5052(3) 0.0496(15) Uani 1 1 d . . .
H28 H 0.4042 0.1043 0.5421 0.060 Uiso 1 1 calc R . .
C29 C 0.3887(6) -0.0002(4) 0.4201(5) 0.120(4) Uani 1 1 d . . .
H29A H 0.4543 0.0108 0.4289 0.144 Uiso 1 1 calc R . .
H29B H 0.3737 -0.0388 0.4563 0.144 Uiso 1 1 calc R . .
C30 C 0.3640(6) -0.0385(5) 0.3472(4) 0.107(3) Uani 1 1 d . . .
H30A H 0.3351 -0.0943 0.3490 0.128 Uiso 1 1 calc R . .
H30B H 0.4183 -0.0480 0.3224 0.128 Uiso 1 1 calc R . .
C31 C 0.2758(4) -0.0195(4) 0.2264(4) 0.0597(17) Uani 1 1 d . . .
H31 H 0.3001 -0.0704 0.2069 0.072 Uiso 1 1 calc R . .
C32 C 0.2130(4) 0.0189(3) 0.1730(3) 0.0517(16) Uani 1 1 d . . .
C33 C 0.1884(5) -0.0220(4) 0.0944(4) 0.073(2) Uani 1 1 d . . .
H33 H 0.2139 -0.0735 0.0780 0.087 Uiso 1 1 calc R . .
C34 C 0.1287(6) 0.0132(5) 0.0435(4) 0.080(2) Uani 1 1 d . . .
H34 H 0.1133 -0.0145 -0.0076 0.096 Uiso 1 1 calc R . .
C35 C 0.0896(5) 0.0900(4) 0.0660(3) 0.0679(19) Uani 1 1 d . . .
H35 H 0.0488 0.1134 0.0300 0.081 Uiso 1 1 calc R . .
C36 C 0.1109(4) 0.1314(4) 0.1406(3) 0.0467(15) Uani 1 1 d . . .
C37 C 0.1738(4) 0.0968(3) 0.1962(3) 0.0421(14) Uani 1 1 d . . .
C38 C 0.0078(5) 0.2418(4) 0.1164(4) 0.076(2) Uani 1 1 d . . .
H38A H -0.0119 0.2940 0.1428 0.115 Uiso 1 1 calc R . .
H38B H -0.0434 0.2014 0.1004 0.115 Uiso 1 1 calc R . .
H38C H 0.0336 0.2540 0.0710 0.115 Uiso 1 1 calc R . .
C41 C 0.4291(4) 0.4112(3) 0.4547(3) 0.0605(18) Uani 1 1 d . . .
H41A H 0.3895 0.4583 0.4574 0.091 Uiso 1 1 calc R . .
H41B H 0.4909 0.4330 0.4585 0.091 Uiso 1 1 calc R . .
H41C H 0.4235 0.3789 0.4973 0.091 Uiso 1 1 calc R . .
C42 C 0.4566(4) 0.2862(3) 0.3697(3) 0.0399(13) Uani 1 1 d . . .
C43 C 0.5191(4) 0.2595(4) 0.4262(3) 0.0546(16) Uani 1 1 d . . .
H43 H 0.5272 0.2886 0.4771 0.066 Uiso 1 1 calc R . .
C44 C 0.5708(4) 0.1886(4) 0.4077(4) 0.0675(19) Uani 1 1 d . . .
H44 H 0.6128 0.1706 0.4464 0.081 Uiso 1 1 calc R . .
C45 C 0.5601(4) 0.1463(4) 0.3344(4) 0.0629(19) Uani 1 1 d . . .
H45 H 0.5950 0.0995 0.3225 0.075 Uiso 1 1 calc R . .
C46 C 0.4958(4) 0.1726(3) 0.2750(3) 0.0446(14) Uani 1 1 d . . .
C47 C 0.4426(3) 0.2430(3) 0.2919(3) 0.0347(13) Uani 1 1 d . . .
C48 C 0.4862(4) 0.1242(3) 0.1993(4) 0.0595(18) Uani 1 1 d . . .
H48 H 0.5235 0.0782 0.1920 0.071 Uiso 1 1 calc R . .
C49 C 0.4238(6) 0.0801(4) 0.0653(4) 0.097(3) Uani 1 1 d . . .
H49A H 0.4845 0.0723 0.0516 0.116 Uiso 1 1 calc R . .
H49B H 0.3984 0.0244 0.0725 0.116 Uiso 1 1 calc R . .
C50 C 0.3700(6) 0.1116(5) 0.0050(4) 0.102(3) Uani 1 1 d . . .
H50A H 0.3281 0.0657 -0.0230 0.123 Uiso 1 1 calc R . .
H50B H 0.4086 0.1291 -0.0315 0.123 Uiso 1 1 calc R . .
C51 C 0.2550(5) 0.2149(4) -0.0167(3) 0.0630(18) Uani 1 1 d . . .
H51 H 0.2438 0.1866 -0.0678 0.076 Uiso 1 1 calc R . .
C52 C 0.2027(4) 0.2862(4) 0.0013(3) 0.0506(15) Uani 1 1 d . . .
C53 C 0.1359(5) 0.3075(5) -0.0595(4) 0.072(2) Uani 1 1 d . . .
H53 H 0.1280 0.2753 -0.1090 0.087 Uiso 1 1 calc R . .
C54 C 0.0843(5) 0.3754(5) -0.0437(4) 0.082(2) Uani 1 1 d . . .
H54 H 0.0393 0.3885 -0.0826 0.098 Uiso 1 1 calc R . .
C55 C 0.0969(5) 0.4261(4) 0.0291(4) 0.074(2) Uani 1 1 d . . .
H55 H 0.0621 0.4737 0.0376 0.089 Uiso 1 1 calc R . .
C56 C 0.1603(4) 0.4064(4) 0.0883(3) 0.0495(15) Uani 1 1 d . . .
C57 C 0.2159(4) 0.3359(4) 0.0748(3) 0.0437(14) Uani 1 1 d . . .
C58 C 0.1221(5) 0.5235(4) 0.1797(4) 0.076(2) Uani 1 1 d . . .
H58A H 0.1405 0.5495 0.2329 0.114 Uiso 1 1 calc R . .
H58B H 0.0594 0.5034 0.1732 0.114 Uiso 1 1 calc R . .
H58C H 0.1293 0.5651 0.1448 0.114 Uiso 1 1 calc R . .
C61 C 0.6377(5) 0.4098(5) 0.3075(3) 0.078(2) Uani 1 1 d . . .
H61A H 0.6211 0.4550 0.3450 0.117 Uiso 1 1 calc R . .
H61B H 0.7001 0.4194 0.3004 0.117 Uiso 1 1 calc R . .
H61C H 0.6303 0.3555 0.3262 0.117 Uiso 1 1 calc R . .
C62 C 0.5932(4) 0.3485(4) 0.1731(3) 0.0479(15) Uani 1 1 d . . .
C63 C 0.6540(4) 0.2856(4) 0.1783(4) 0.0628(18) Uani 1 1 d . . .
H63 H 0.6902 0.2822 0.2258 0.075 Uiso 1 1 calc R . .
C64 C 0.6620(5) 0.2259(4) 0.1122(5) 0.082(2) Uani 1 1 d . . .
H64 H 0.7009 0.1810 0.1169 0.099 Uiso 1 1 calc R . .
C65 C 0.6138(4) 0.2332(4) 0.0419(4) 0.0667(18) Uani 1 1 d . . .
H65 H 0.6214 0.1948 -0.0020 0.080 Uiso 1 1 calc R . .
C66 C 0.5518(4) 0.2993(3) 0.0348(3) 0.0456(14) Uani 1 1 d . . .
C67 C 0.5391(4) 0.3584(3) 0.1002(3) 0.0416(14) Uani 1 1 d . . .
C68 C 0.5060(4) 0.3089(3) -0.0420(3) 0.0462(15) Uani 1 1 d . . .
H68 H 0.5194 0.2708 -0.0842 0.055 Uiso 1 1 calc R . .
C69 C 0.4162(4) 0.3764(3) -0.1394(3) 0.0482(15) Uani 1 1 d . . .
H69A H 0.4169 0.3221 -0.1732 0.058 Uiso 1 1 calc R . .
H69B H 0.4549 0.4186 -0.1570 0.058 Uiso 1 1 calc R . .
C70 C 0.3214(4) 0.4057(4) -0.1412(3) 0.0526(16) Uani 1 1 d . . .
H70A H 0.3041 0.4334 -0.1875 0.063 Uiso 1 1 calc R . .
H70B H 0.2789 0.3572 -0.1422 0.063 Uiso 1 1 calc R . .
C71 C 0.2603(4) 0.5254(3) -0.0691(3) 0.0454(15) Uani 1 1 d . . .
H71 H 0.2203 0.5263 -0.1151 0.054 Uiso 1 1 calc R . .
C72 C 0.2510(4) 0.5874(3) -0.0035(3) 0.0417(14) Uani 1 1 d . . .
C73 C 0.1865(4) 0.6510(4) -0.0123(4) 0.0632(18) Uani 1 1 d . . .
H73 H 0.1482 0.6496 -0.0596 0.076 Uiso 1 1 calc R . .
C74 C 0.1802(4) 0.7139(4) 0.0477(4) 0.0662(19) Uani 1 1 d . . .
H74 H 0.1358 0.7540 0.0420 0.079 Uiso 1 1 calc R . .
C75 C 0.2391(4) 0.7193(3) 0.1176(3) 0.0541(16) Uani 1 1 d . . .
H75 H 0.2361 0.7646 0.1573 0.065 Uiso 1 1 calc R . .
C76 C 0.3014(4) 0.6585(3) 0.1284(3) 0.0425(14) Uani 1 1 d . . .
C77 C 0.3073(4) 0.5892(3) 0.0690(3) 0.0375(13) Uani 1 1 d . . .
C78 C 0.3811(4) 0.7376(3) 0.2462(3) 0.0618(18) Uani 1 1 d . . .
H78A H 0.4252 0.7295 0.2901 0.093 Uiso 1 1 calc R . .
H78B H 0.3260 0.7565 0.2647 0.093 Uiso 1 1 calc R . .
H78C H 0.4046 0.7802 0.2182 0.093 Uiso 1 1 calc R . .
Cl1 Cl -0.07699(11) 0.39538(10) 0.28236(9) 0.0613(4) Uani 1 1 d . . .
Cl2 Cl 0.30977(13) 0.61312(14) 0.40010(10) 0.0812(6) Uani 1 1 d . . .
Cl3 Cl 0.59218(11) 0.90398(8) 0.21075(9) 0.0561(4) Uani 1 1 d . . .
N1 N 0.1709(3) 0.0453(3) 0.5893(3) 0.0482(12) Uani 1 1 d . . .
N2 N 0.1424(3) -0.0736(3) 0.4744(3) 0.0494(12) Uani 1 1 d . . .
N3 N 0.3448(3) 0.0810(3) 0.4373(3) 0.0487(13) Uani 1 1 d . . .
N4 N 0.3018(3) 0.0099(3) 0.2988(3) 0.0503(13) Uani 1 1 d . . .
N5 N 0.4293(3) 0.1392(3) 0.1392(3) 0.0513(13) Uani 1 1 d . . .
N6 N 0.3180(3) 0.1844(3) 0.0314(3) 0.0533(13) Uani 1 1 d . . .
N7 N 0.4481(3) 0.3660(2) -0.0570(2) 0.0406(11) Uani 1 1 d . . .
N8 N 0.3206(3) 0.4677(3) -0.0688(2) 0.0401(11) Uani 1 1 d . . .
N11 N 0.0370(3) 0.2063(3) 0.3595(3) 0.0469(11) Uani 1 1 d D . .
N12 N 0.2138(3) 0.3315(3) 0.2872(3) 0.0455(11) Uani 1 1 d D . .
N13 N 0.3920(3) 0.4693(3) 0.2307(3) 0.0477(12) Uani 1 1 d D . .
Ni1 Ni 0.10413(5) 0.03683(4) 0.48960(4) 0.03873(19) Uani 1 1 d . . .
Ni2 Ni 0.26831(4) 0.10967(4) 0.35225(4) 0.03465(18) Uani 1 1 d . . .
Ni3 Ni 0.35136(5) 0.22739(4) 0.13549(4) 0.03806(19) Uani 1 1 d . . .
Ni4 Ni 0.40478(5) 0.44578(4) 0.01395(4) 0.03282(18) Uani 1 1 d . . .
O1 O -0.0325(3) 0.2806(2) 0.5051(2) 0.0578(11) Uani 1 1 d . . .
O2 O 0.0599(2) 0.1451(2) 0.5060(2) 0.0434(9) Uani 1 1 d . . .
O3 O 0.0414(2) 0.0311(2) 0.3891(2) 0.0465(10) Uani 1 1 d . . .
O4 O -0.0566(3) 0.0534(3) 0.2592(2) 0.0685(13) Uani 1 1 d . . .
O5 O 0.1696(2) 0.3560(2) 0.45297(19) 0.0468(10) Uani 1 1 d . . .
O6 O 0.2347(2) 0.21067(18) 0.40491(17) 0.0359(9) Uani 1 1 d . . .
O7 O 0.1909(2) 0.1391(2) 0.26767(19) 0.0441(10) Uani 1 1 d . . .
O8 O 0.0752(3) 0.2057(2) 0.1686(2) 0.0576(11) Uani 1 1 d . . .
O9 O 0.4045(2) 0.3564(2) 0.38149(19) 0.0485(10) Uani 1 1 d . . .
O10 O 0.3829(2) 0.27160(19) 0.24047(19) 0.0394(9) Uani 1 1 d . . .
O11 O 0.2746(2) 0.3179(2) 0.13360(19) 0.0452(10) Uani 1 1 d . . .
O12 O 0.1777(3) 0.4519(2) 0.1618(2) 0.0586(11) Uani 1 1 d . . .
O13 O 0.5805(3) 0.4091(2) 0.2342(2) 0.0555(11) Uani 1 1 d . . .
O14 O 0.4837(2) 0.42053(19) 0.09966(18) 0.0378(9) Uani 1 1 d . . .
O15 O 0.3668(2) 0.53080(19) 0.08479(18) 0.0380(9) Uani 1 1 d . . .
O16 O 0.3624(3) 0.6581(2) 0.1950(2) 0.0519(10) Uani 1 1 d . . .
O21 O -0.1174(4) 0.3120(3) 0.2823(3) 0.1090(18) Uani 1 1 d . . .
O22 O 0.0194(3) 0.3862(3) 0.2944(3) 0.1000(17) Uani 1 1 d . . .
O23 O -0.0997(4) 0.4263(4) 0.2101(3) 0.1121(19) Uani 1 1 d . . .
O24 O -0.1034(4) 0.4523(3) 0.3438(3) 0.116(2) Uani 1 1 d . . .
O25 O 0.2602(4) 0.5350(5) 0.3517(3) 0.146(3) Uani 1 1 d . . .
O26 O 0.4004(3) 0.6127(3) 0.3806(2) 0.0797(13) Uani 1 1 d . . .
O27 O 0.3089(3) 0.6025(3) 0.4795(2) 0.0751(13) Uani 1 1 d . . .
O28 O 0.2685(6) 0.6843(5) 0.3830(5) 0.191(4) Uani 1 1 d . . .
O29 O 0.6368(4) 0.8264(3) 0.1965(3) 0.1015(18) Uani 1 1 d . . .
O30 O 0.6482(3) 0.9745(3) 0.1976(3) 0.0764(13) Uani 1 1 d . . .
O31 O 0.5082(3) 0.9009(3) 0.1593(3) 0.0936(16) Uani 1 1 d . . .
O32 O 0.5763(4) 0.9170(3) 0.2906(3) 0.0928(16) Uani 1 1 d . . .
H11N H 0.347(3) 0.500(3) 0.192(3) 0.28(6) Uiso 1 1 d D . .
H1N H 0.1081(6) 0.210(3) 0.375(3) 0.11(2) Uiso 1 1 d D . .
H3N H 0.019(3) 0.241(3) 0.312(2) 0.15(3) Uiso 1 1 d D . .
H8N H 0.220(6) 0.317(4) 0.3449(15) 0.30(7) Uiso 1 1 d D . .
H2N H 0.014(3) 0.1417(10) 0.343(3) 0.17(4) Uiso 1 1 d D . .
H10N H 0.4581(16) 0.475(4) 0.216(3) 0.14(3) Uiso 1 1 d D . .
H5N H 0.148(2) 0.313(4) 0.258(5) 0.34(8) Uiso 1 1 d D . .
H7N H 0.262(4) 0.298(4) 0.257(5) 0.25(5) Uiso 1 1 d D . .
H9N H 0.371(4) 0.4041(10) 0.226(3) 0.16(3) Uiso 1 1 d D . .
H12N H 0.391(4) 0.499(3) 0.2885(13) 0.16(3) Uiso 1 1 d D . .
H6N H 0.226(5) 0.3981(9) 0.288(4) 0.14(3) Uiso 1 1 d D . .
H4N H 0.007(3) 0.233(3) 0.4080(19) 0.18(4) Uiso 1 1 d D . .
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'
Ni Ni 0.3393 1.1124 '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'
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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 126.7(5) . . ?
O1 C2 C7 112.9(5) . . ?
C3 C2 C7 120.4(6) . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.4(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 C8 121.8(5) . . ?
C5 C6 C8 118.0(6) . . ?
O2 C7 C6 124.7(5) . . ?
O2 C7 C2 117.6(5) . . ?
C6 C7 C2 117.7(5) . . ?
N1 C8 C6 124.4(5) . . ?
N1 C8 H8 117.8 . . ?
C6 C8 H8 117.8 . . ?
C10 C9 N1 106.9(5) . . ?
C10 C9 H9A 110.3 . . ?
N1 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
N1 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C9 C10 N2 107.3(5) . . ?
C9 C10 H10A 110.3 . . ?
N2 C10 H10A 110.3 . . ?
C9 C10 H10B 110.3 . . ?
N2 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
N2 C11 C12 124.6(5) . . ?
N2 C11 H11 117.7 . . ?
C12 C11 H11 117.7 . . ?
C11 C12 C17 122.2(5) . . ?
C11 C12 C13 119.6(6) . . ?
C17 C12 C13 118.1(6) . . ?
C14 C13 C12 121.2(6) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 121.1(6) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 119.2(7) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 O4 124.2(6) . . ?
C15 C16 C17 122.2(6) . . ?
O4 C16 C17 113.6(5) . . ?
O3 C17 C16 118.1(5) . . ?
O3 C17 C12 123.6(5) . . ?
C16 C17 C12 118.2(5) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 C23 124.7(4) . . ?
O5 C22 C27 114.8(4) . . ?
C23 C22 C27 120.4(5) . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 C28 119.2(5) . . ?
C27 C26 C28 120.5(4) . . ?
O6 C27 C26 124.3(4) . . ?
O6 C27 C22 117.4(4) . . ?
C26 C27 C22 118.3(4) . . ?
N3 C28 C26 126.8(5) . . ?
N3 C28 H28 116.6 . . ?
C26 C28 H28 116.6 . . ?
C30 C29 N3 113.2(6) . . ?
C30 C29 H29A 108.9 . . ?
N3 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
N3 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 N4 114.3(5) . . ?
C29 C30 H30A 108.7 . . ?
N4 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
N4 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
N4 C31 C32 126.0(5) . . ?
N4 C31 H31 117.0 . . ?
C32 C31 H31 117.0 . . ?
C37 C32 C33 118.6(6) . . ?
C37 C32 C31 121.5(5) . . ?
C33 C32 C31 120.0(6) . . ?
C34 C33 C32 120.6(6) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 121.2(5) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 120.4(6) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
O8 C36 C35 124.8(5) . . ?
O8 C36 C37 114.7(4) . . ?
C35 C36 C37 120.5(6) . . ?
O7 C37 C32 123.4(5) . . ?
O7 C37 C36 117.7(5) . . ?
C32 C37 C36 118.9(5) . . ?
O8 C38 H38A 109.5 . . ?
O8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O9 C41 H41A 109.5 . . ?
O9 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O9 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 O9 124.7(5) . . ?
C43 C42 C47 121.2(5) . . ?
O9 C42 C47 114.1(4) . . ?
C42 C43 C44 120.3(5) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 120.4(6) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.4(5) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C48 121.7(5) . . ?
C47 C46 C45 120.6(5) . . ?
C48 C46 C45 117.7(5) . . ?
O10 C47 C46 124.2(4) . . ?
O10 C47 C42 118.6(4) . . ?
C46 C47 C42 117.2(5) . . ?
N5 C48 C46 125.1(5) . . ?
N5 C48 H48 117.4 . . ?
C46 C48 H48 117.4 . . ?
C50 C49 N5 111.1(5) . . ?
C50 C49 H49A 109.4 . . ?
N5 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
N5 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 N6 113.7(5) . . ?
C49 C50 H50A 108.8 . . ?
N6 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
N6 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
N6 C51 C52 126.5(5) . . ?
N6 C51 H51 116.8 . . ?
C52 C51 H51 116.8 . . ?
C57 C52 C51 122.1(5) . . ?
C57 C52 C53 120.4(6) . . ?
C51 C52 C53 117.6(6) . . ?
C54 C53 C52 118.9(6) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C53 C54 C55 121.5(6) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C56 C55 C54 120.5(6) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
O12 C56 C55 125.0(5) . . ?
O12 C56 C57 114.9(5) . . ?
C55 C56 C57 120.1(6) . . ?
O11 C57 C52 123.0(5) . . ?
O11 C57 C56 118.3(5) . . ?
C52 C57 C56 118.6(5) . . ?
O12 C58 H58A 109.5 . . ?
O12 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O12 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O13 C61 H61A 109.5 . . ?
O13 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O13 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 O13 124.3(5) . . ?
C63 C62 C67 121.6(5) . . ?
O13 C62 C67 114.0(4) . . ?
C62 C63 C64 120.2(6) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C65 C64 C63 120.5(6) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 120.1(6) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C67 C66 C65 121.1(5) . . ?
C67 C66 C68 120.1(5) . . ?
C65 C66 C68 118.6(5) . . ?
O14 C67 C66 125.6(5) . . ?
O14 C67 C62 118.0(5) . . ?
C66 C67 C62 116.4(5) . . ?
N7 C68 C66 125.2(5) . . ?
N7 C68 H68 117.4 . . ?
C66 C68 H68 117.4 . . ?
N7 C69 C70 106.1(4) . . ?
N7 C69 H69A 110.5 . . ?
C70 C69 H69A 110.5 . . ?
N7 C69 H69B 110.5 . . ?
C70 C69 H69B 110.5 . . ?
H69A C69 H69B 108.7 . . ?
N8 C70 C69 106.7(4) . . ?
N8 C70 H70A 110.4 . . ?
C69 C70 H70A 110.4 . . ?
N8 C70 H70B 110.4 . . ?
C69 C70 H70B 110.4 . . ?
H70A C70 H70B 108.6 . . ?
N8 C71 C72 124.2(5) . . ?
N8 C71 H71 117.9 . . ?
C72 C71 H71 117.9 . . ?
C77 C72 C73 119.2(5) . . ?
C77 C72 C71 121.6(5) . . ?
C73 C72 C71 119.2(5) . . ?
C74 C73 C72 120.4(5) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 120.8(5) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C76 C75 C74 120.3(5) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C75 C76 O16 124.7(5) . . ?
C75 C76 C77 120.9(5) . . ?
O16 C76 C77 114.4(4) . . ?
O15 C77 C72 124.2(4) . . ?
O15 C77 C76 117.5(4) . . ?
C72 C77 C76 118.3(5) . . ?
O16 C78 H78A 109.5 . . ?
O16 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O16 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O23 Cl1 O24 110.6(3) . . ?
O23 Cl1 O21 112.1(3) . . ?
O24 Cl1 O21 109.4(4) . . ?
O23 Cl1 O22 108.0(3) . . ?
O24 Cl1 O22 110.6(3) . . ?
O21 Cl1 O22 106.0(3) . . ?
O28 Cl2 O27 111.2(4) . . ?
O28 Cl2 O26 111.6(4) . . ?
O27 Cl2 O26 111.3(3) . . ?
O28 Cl2 O25 110.1(5) . . ?
O27 Cl2 O25 106.7(3) . . ?
O26 Cl2 O25 105.7(3) . . ?
O29 Cl3 O30 109.9(3) . . ?
O29 Cl3 O31 110.2(3) . . ?
O30 Cl3 O31 108.7(3) . . ?
O29 Cl3 O32 109.3(3) . . ?
O30 Cl3 O32 108.4(3) . . ?
O31 Cl3 O32 110.3(3) . . ?
C8 N1 C9 119.2(5) . . ?
C8 N1 Ni1 127.6(4) . . ?
C9 N1 Ni1 113.1(4) . . ?
C11 N2 C10 120.5(5) . . ?
C11 N2 Ni1 127.2(4) . . ?
C10 N2 Ni1 112.2(4) . . ?
C28 N3 C29 120.4(5) . . ?
C28 N3 Ni2 126.2(4) . . ?
C29 N3 Ni2 113.3(4) . . ?
C31 N4 C30 119.8(5) . . ?
C31 N4 Ni2 126.8(4) . . ?
C30 N4 Ni2 113.4(4) . . ?
C48 N5 C49 118.7(5) . . ?
C48 N5 Ni3 126.9(4) . . ?
C49 N5 Ni3 114.4(4) . . ?
C51 N6 C50 121.4(5) . . ?
C51 N6 Ni3 125.2(4) . . ?
C50 N6 Ni3 113.3(4) . . ?
C68 N7 C69 119.3(4) . . ?
C68 N7 Ni4 127.2(4) . . ?
C69 N7 Ni4 113.3(3) . . ?
C71 N8 C70 118.5(4) . . ?
C71 N8 Ni4 128.2(4) . . ?
C70 N8 Ni4 113.2(3) . . ?
H1N N11 H3N 109(4) . . ?
H1N N11 H2N 109(4) . . ?
H3N N11 H2N 109(4) . . ?
H1N N11 H4N 109(4) . . ?
H3N N11 H4N 109(4) . . ?
H2N N11 H4N 109(4) . . ?
H8N N12 H5N 109(4) . . ?
H8N N12 H7N 109(4) . . ?
H5N N12 H7N 109(4) . . ?
H8N N12 H6N 109(4) . . ?
H5N N12 H6N 109(4) . . ?
H7N N12 H6N 109(4) . . ?
H11N N13 H10N 109(4) . . ?
H11N N13 H9N 109(4) . . ?
H10N N13 H9N 109(4) . . ?
H11N N13 H12N 109(4) . . ?
H10N N13 H12N 109(4) . . ?
H9N N13 H12N 109(4) . . ?
N2 Ni1 O2 176.89(19) . . ?
N2 Ni1 O3 94.35(18) . . ?
O2 Ni1 O3 85.29(14) . . ?
N2 Ni1 N1 86.2(2) . . ?
O2 Ni1 N1 94.26(18) . . ?
O3 Ni1 N1 177.7(2) . . ?
N4 Ni2 O6 179.27(19) . . ?
N4 Ni2 N3 85.7(2) . . ?
O6 Ni2 N3 94.83(16) . . ?
N4 Ni2 O7 94.83(17) . . ?
O6 Ni2 O7 84.64(13) . . ?
N3 Ni2 O7 179.42(18) . . ?
N5 Ni3 N6 86.3(2) . . ?
N5 Ni3 O11 178.65(19) . . ?
N6 Ni3 O11 94.85(18) . . ?
N5 Ni3 O10 94.66(17) . . ?
N6 Ni3 O10 178.92(19) . . ?
O11 Ni3 O10 84.18(14) . . ?
N7 Ni4 N8 86.34(19) . . ?
N7 Ni4 O15 176.54(18) . . ?
N8 Ni4 O15 94.21(16) . . ?
N7 Ni4 O14 94.76(17) . . ?
N8 Ni4 O14 176.50(19) . . ?
O15 Ni4 O14 84.89(13) . . ?
C2 O1 C1 117.3(5) . . ?
C7 O2 Ni1 126.9(3) . . ?
C17 O3 Ni1 127.0(3) . . ?
C16 O4 C18 119.7(5) . . ?
C22 O5 C21 117.4(4) . . ?
C27 O6 Ni2 127.2(3) . . ?
C37 O7 Ni2 127.6(3) . . ?
C36 O8 C38 117.4(4) . . ?
C42 O9 C41 115.5(4) . . ?
C47 O10 Ni3 127.4(3) . . ?
C57 O11 Ni3 128.2(3) . . ?
C56 O12 C58 117.6(4) . . ?
C62 O13 C61 118.2(4) . . ?
C67 O14 Ni4 126.5(3) . . ?
C77 O15 Ni4 126.8(3) . . ?
C76 O16 C78 117.2(4) . . ?
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 O1 1.434(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.369(6) . ?
C2 C3 1.383(7) . ?
C2 C7 1.422(7) . ?
C3 C4 1.386(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.342(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(7) . ?
C6 C8 1.424(8) . ?
C7 O2 1.317(6) . ?
C8 N1 1.288(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.469(8) . ?
C9 N1 1.481(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.481(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.285(7) . ?
C11 C12 1.409(8) . ?
C11 H11 0.9300 . ?
C12 C17 1.411(7) . ?
C12 C13 1.436(8) . ?
C13 C14 1.346(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(8) . ?
C15 H15 0.9300 . ?
C16 O4 1.383(7) . ?
C16 C17 1.410(8) . ?
C17 O3 1.300(5) . ?
C18 O4 1.413(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 O5 1.447(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O5 1.365(6) . ?
C22 C23 1.382(6) . ?
C22 C27 1.403(6) . ?
C23 C24 1.376(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.402(7) . ?
C26 C28 1.421(7) . ?
C27 O6 1.331(5) . ?
C28 N3 1.288(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.326(8) . ?
C29 N3 1.464(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N4 1.461(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N4 1.282(7) . ?
C31 C32 1.427(8) . ?
C31 H31 0.9300 . ?
C32 C37 1.405(7) . ?
C32 C33 1.425(8) . ?
C33 C34 1.348(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.361(7) . ?
C35 H35 0.9300 . ?
C36 O8 1.357(6) . ?
C36 C37 1.422(7) . ?
C37 O7 1.317(5) . ?
C38 O8 1.437(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C41 O9 1.435(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.372(7) . ?
C42 O9 1.375(6) . ?
C42 C47 1.416(7) . ?
C43 C44 1.399(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.343(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.417(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.402(6) . ?
C46 C48 1.416(7) . ?
C47 O10 1.303(5) . ?
C48 N5 1.302(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.381(9) . ?
C49 N5 1.472(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 N6 1.459(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 N6 1.311(7) . ?
C51 C52 1.408(8) . ?
C51 H51 0.9300 . ?
C52 C57 1.393(7) . ?
C52 C53 1.427(8) . ?
C53 C54 1.352(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.389(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.369(8) . ?
C55 H55 0.9300 . ?
C56 O12 1.366(6) . ?
C56 C57 1.415(7) . ?
C57 O11 1.315(6) . ?
C58 O12 1.441(6) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C61 O13 1.428(6) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.360(7) . ?
C62 O13 1.368(6) . ?
C62 C67 1.432(7) . ?
C63 C64 1.405(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.348(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.415(7) . ?
C65 H65 0.9300 . ?
C66 C67 1.407(7) . ?
C66 C68 1.440(7) . ?
C67 O14 1.296(6) . ?
C68 N7 1.289(6) . ?
C68 H68 0.9300 . ?
C69 N7 1.476(6) . ?
C69 C70 1.492(7) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 N8 1.487(6) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 N8 1.294(6) . ?
C71 C72 1.423(7) . ?
C71 H71 0.9300 . ?
C72 C77 1.409(7) . ?
C72 C73 1.413(7) . ?
C73 C74 1.354(7) . ?
C73 H73 0.9300 . ?
C74 C75 1.387(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.362(7) . ?
C75 H75 0.9300 . ?
C76 O16 1.370(6) . ?
C76 C77 1.412(6) . ?
C77 O15 1.321(5) . ?
C78 O16 1.430(5) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
Cl1 O23 1.406(5) . ?
Cl1 O24 1.406(5) . ?
Cl1 O21 1.423(5) . ?
Cl1 O22 1.432(5) . ?
Cl2 O28 1.339(5) . ?
Cl2 O27 1.411(4) . ?
Cl2 O26 1.432(4) . ?
Cl2 O25 1.503(6) . ?
Cl3 O29 1.414(4) . ?
Cl3 O30 1.425(4) . ?
Cl3 O31 1.427(4) . ?
Cl3 O32 1.427(4) . ?
N1 Ni1 1.860(4) . ?
N2 Ni1 1.839(4) . ?
N3 Ni2 1.849(4) . ?
N4 Ni2 1.833(4) . ?
N5 Ni3 1.834(4) . ?
N6 Ni3 1.839(4) . ?
N7 Ni4 1.833(4) . ?
N8 Ni4 1.846(4) . ?
N11 H1N 1.05(2) . ?
N11 H3N 1.05(3) . ?
N11 H2N 1.05(2) . ?
N11 H4N 1.05(3) . ?
N12 H8N 1.05(3) . ?
N12 H5N 1.05(3) . ?
N12 H7N 1.06(5) . ?
N12 H6N 1.05(2) . ?
N13 H11N 1.05(3) . ?
N13 H10N 1.05(3) . ?
N13 H9N 1.05(2) . ?
N13 H12N 1.05(3) . ?
Ni1 O2 1.844(3) . ?
Ni1 O3 1.853(3) . ?
Ni2 O6 1.842(3) . ?
Ni2 O7 1.855(3) . ?
Ni3 O11 1.849(3) . ?
Ni3 O10 1.854(3) . ?
Ni4 O15 1.849(3) . ?
Ni4 O14 1.858(3) . ?
