#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:49:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179709 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001200.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_7001200
loop_
_publ_author_name
'Karotsis, Georgios'
'Stoumpos, Constantinos'
'Collins, Anna'
'White, Fraser'
'Parsons, Simon'
'Slawin, Alexandra M. Z.'
'Papaefstathiou, Giannis S.'
'Brechin, Euan K.'
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Molecular and supramolecular Ni(II) wheels from α-benzoin oxime
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3388
_journal_page_last               3390
_journal_paper_doi               10.1039/b902002k
_journal_year                    2009
_chemical_compound_source        'Giorgos Karotsis, GK1082'
_chemical_formula_moiety         'C116 H100 N8 Ni6 O20, 2(C4 H10 O)'
_chemical_formula_sum            'C124 H120 N8 Ni6 O22'
_chemical_formula_weight         2426.62
_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
_audit_creation_date             08-04-22
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                112.085(2)
_cell_angle_beta                 105.280(2)
_cell_angle_gamma                101.909(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6358(4)
_cell_length_b                   16.1748(5)
_cell_length_c                   17.3392(6)
_cell_measurement_reflns_used    7641
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     2741.43(18)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32324
_diffrn_reflns_theta_full        27.489
_diffrn_reflns_theta_max         30.543
_diffrn_reflns_theta_min         1.900
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_recrystallization_method
;
Et₂O diffusion into MeOH solution.
;
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.84
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9522
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         14734
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.000578
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.06P)² + 0.06P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1722
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1722
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              -22
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                9397
_reflns_number_total             14737
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.32
_oxford_diffrn_Wilson_scale      19.56
_oxford_refine_ls_r_factor_ref   0.1162
_oxford_refine_ls_scale          0.3133(3)
_oxford_reflns_number_all        14734
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            b902002k.txt
_cod_data_source_block           EB8078
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7001200
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ni1 Ni 0.60596(5) 0.42253(4) 0.20112(3) 0.0196 1.0000 Uani . . . . . . .
Ni2 Ni 0.41127(5) 0.46072(4) 0.05748(3) 0.0181 1.0000 Uani . . . . . . .
Ni3 Ni 0.23313(5) 0.51323(4) -0.08116(3) 0.0190 1.0000 Uani . . . . . . .
O4 O 0.5241(3) 0.4936(2) 0.28314(18) 0.0235 1.0000 Uani . . . . . . .
C5 C 0.5951(4) 0.5417(3) 0.3646(3) 0.0228 1.0000 Uani . . . . . . .
C6 C 0.7303(4) 0.5549(3) 0.3901(3) 0.0248 1.0000 Uani . . . . . . .
N7 N 0.7560(4) 0.5024(3) 0.3210(2) 0.0258 1.0000 Uani . . . . . . .
O8 O 0.8716(3) 0.5103(3) 0.3305(2) 0.0338 1.0000 Uani . . . . . . .
C9 C 0.5338(4) 0.5797(3) 0.4286(3) 0.0256 1.0000 Uani . . . . . . .
C10 C 0.4112(5) 0.5780(3) 0.3925(3) 0.0318 1.0000 Uani . . . . . . .
C11 C 0.3422(5) 0.6040(4) 0.4469(3) 0.0379 1.0000 Uani . . . . . . .
C12 C 0.3952(5) 0.6307(4) 0.5371(3) 0.0358 1.0000 Uani . . . . . . .
C13 C 0.5169(5) 0.6330(4) 0.5739(3) 0.0372 1.0000 Uani . . . . . . .
C14 C 0.5868(5) 0.6075(3) 0.5205(3) 0.0281 1.0000 Uani . . . . . . .
C15 C 0.8328(5) 0.6237(4) 0.4781(3) 0.0365 1.0000 Uani . . . . . . .
C16 C 0.8507(5) 0.7187(4) 0.5099(3) 0.0443 1.0000 Uani . . . . . . .
C17 C 0.9521(7) 0.7850(5) 0.5899(4) 0.0693 1.0000 Uani . . . . . . .
C18 C 1.0328(6) 0.7524(7) 0.6356(4) 0.0837 1.0000 Uani . . . . . . .
C19 C 1.0141(7) 0.6577(7) 0.6049(4) 0.0815 1.0000 Uani . . . . . . .
C20 C 0.9154(6) 0.5937(5) 0.5259(4) 0.0537 1.0000 Uani . . . . . . .
O21 O 0.4465(3) 0.3696(2) 0.08795(19) 0.0226 1.0000 Uani . . . . . . .
C22 C 0.3387(4) 0.2871(3) 0.0520(3) 0.0214 1.0000 Uani . . . . . . .
C23 C 0.2378(4) 0.2843(3) -0.0269(3) 0.0213 1.0000 Uani . . . . . . .
N24 N 0.2587(3) 0.3677(2) -0.0261(2) 0.0191 1.0000 Uani . . . . . . .
O25 O 0.1804(3) 0.3830(2) -0.08611(19) 0.0237 1.0000 Uani . . . . . . .
C26 C 0.2841(4) 0.2831(3) 0.1213(3) 0.0279 1.0000 Uani . . . . . . .
C27 C 0.2798(5) 0.2104(4) 0.1453(3) 0.0358 1.0000 Uani . U . . . . .
C28 C 0.2286(5) 0.2066(5) 0.2083(4) 0.0524 1.0000 Uani . U . . . . .
C29 C 0.1811(5) 0.2762(5) 0.2472(3) 0.0526 1.0000 Uani . U . . . . .
C30 C 0.1864(5) 0.3507(5) 0.2248(3) 0.0530 1.0000 Uani . U . . . . .
C31 C 0.2366(5) 0.3527(4) 0.1614(3) 0.0345 1.0000 Uani . . . . . . .
C32 C 0.1346(4) 0.1949(3) -0.0930(3) 0.0228 1.0000 Uani . . . . . . .
C33 C 0.1373(5) 0.1099(3) -0.0889(3) 0.0315 1.0000 Uani . . . . . . .
C34 C 0.0456(5) 0.0232(3) -0.1522(3) 0.0354 1.0000 Uani . . . . . . .
C35 C -0.0497(5) 0.0187(3) -0.2221(3) 0.0354 1.0000 Uani . . . . . . .
C36 C -0.0559(4) 0.1006(3) -0.2276(3) 0.0287 1.0000 Uani . . . . . . .
C37 C 0.0343(4) 0.1880(3) -0.1634(3) 0.0275 1.0000 Uani . . . . . . .
O38 O 0.6261(3) 0.4430(2) -0.03760(18) 0.0215 1.0000 Uani . . . . . . .
C39 C 0.5354(4) 0.3512(3) -0.0996(2) 0.0197 1.0000 Uani . . . . . . .
C40 C 0.4177(4) 0.3613(3) -0.1512(3) 0.0198 1.0000 Uani . . . . . . .
N41 N 0.4311(3) 0.4494(2) -0.1316(2) 0.0185 1.0000 Uani . . . . . . .
O42 O 0.3334(3) 0.4750(2) -0.16490(18) 0.0221 1.0000 Uani . . . . . . .
C43 C 0.5920(4) 0.2958(3) -0.1625(3) 0.0222 1.0000 Uani . . . . . . .
C44 C 0.6450(5) 0.2318(3) -0.1471(3) 0.0299 1.0000 Uani . . . . . . .
C45 C 0.6952(5) 0.1804(4) -0.2054(3) 0.0367 1.0000 Uani . . . . . . .
C46 C 0.6919(5) 0.1932(4) -0.2811(3) 0.0383 1.0000 Uani . . . . . . .
C47 C 0.6415(5) 0.2579(4) -0.2952(3) 0.0388 1.0000 Uani . . . . . . .
C48 C 0.5923(5) 0.3098(3) -0.2377(3) 0.0291 1.0000 Uani . . . . . . .
C49 C 0.3061(4) 0.2769(3) -0.2202(3) 0.0211 1.0000 Uani . . . . . . .
C50 C 0.2976(4) 0.1882(3) -0.2242(3) 0.0255 1.0000 Uani . . . . . . .
C51 C 0.1987(4) 0.1071(3) -0.2909(3) 0.0301 1.0000 Uani . . . . . . .
C52 C 0.1079(5) 0.1126(3) -0.3561(3) 0.0324 1.0000 Uani . . . . . . .
C53 C 0.1153(5) 0.1995(3) -0.3539(3) 0.0317 1.0000 Uani . . . . . . .
C54 C 0.2126(4) 0.2814(3) -0.2869(3) 0.0275 1.0000 Uani . . . . . . .
O55 O 0.4252(3) 0.6914(2) -0.23157(19) 0.0248 1.0000 Uani . . . . . . .
C56 C 0.3814(4) 0.7528(3) -0.1947(3) 0.0256 1.0000 Uani . . . . . . .
C57 C 0.3236(4) 0.7422(3) -0.1316(3) 0.0195 1.0000 Uani . . . . . . .
N58 N 0.3168(3) 0.6610(2) -0.1289(2) 0.0213 1.0000 Uani . . . . . . .
O59 O 0.2717(3) 0.6447(2) -0.07295(18) 0.0231 1.0000 Uani . . . . . . .
C60 C 0.3939(4) 0.8349(3) -0.2153(3) 0.0245 1.0000 Uani . . . . . . .
C61 C 0.4671(5) 0.8424(4) -0.2657(3) 0.0343 1.0000 Uani . . . . . . .
C62 C 0.4854(6) 0.9183(4) -0.2859(3) 0.0414 1.0000 Uani . . . . . . .
C63 C 0.4346(6) 0.9876(4) -0.2554(4) 0.0429 1.0000 Uani . . . . . . .
C64 C 0.3614(5) 0.9807(4) -0.2057(4) 0.0407 1.0000 Uani . . . . . . .
C65 C 0.3401(5) 0.9046(4) -0.1863(3) 0.0331 1.0000 Uani . . . . . . .
C66 C 0.2760(4) 0.8095(3) -0.0751(3) 0.0233 1.0000 Uani . . . . . . .
C67 C 0.1477(5) 0.7879(3) -0.0948(3) 0.0326 1.0000 Uani . . . . . . .
C68 C 0.1011(5) 0.8500(4) -0.0423(4) 0.0399 1.0000 Uani . . . . . . .
C69 C 0.1830(6) 0.9336(4) 0.0296(3) 0.0436 1.0000 Uani . . . . . . .
C70 C 0.3106(6) 0.9559(4) 0.0512(4) 0.0445 1.0000 Uani . . . . . . .
C71 C 0.3586(5) 0.8940(3) -0.0008(3) 0.0335 1.0000 Uani . . . . . . .
O72 O 0.0780(3) 0.4749(2) -0.1951(2) 0.0260 1.0000 Uani . . . . . . .
C73 C -0.0323(5) 0.3940(4) -0.2314(4) 0.0448 1.0000 Uani . . . . . . .
O74 O 0.1217(3) 0.5574(2) -0.0041(2) 0.0292 1.0000 Uani . . . . . . .
C75 C 0.0468(5) 0.6144(4) -0.0173(4) 0.0403 1.0000 Uani . . . . . . .
O76 O 1.2892(6) 0.9594(4) 0.4783(3) 0.0927 1.0000 Uani . . . . . . .
C77 C 1.2256(7) 0.9146(6) 0.5191(4) 0.0697 1.0000 Uani . . . . . . .
C78 C 1.2216(7) 0.8141(6) 0.4867(5) 0.0783 1.0000 Uani . . . . . . .
C79 C 1.3111(9) 1.0562(6) 0.5108(6) 0.0948 1.0000 Uani . . . . . . .
C80 C 1.3749(9) 1.0962(7) 0.4652(6) 0.1148 1.0000 Uani . . . . . . .
H101 H 0.3741 0.5598 0.3315 0.0390 1.0000 Uiso R . . . . . .
H111 H 0.2604 0.6034 0.4225 0.0479 1.0000 Uiso R . . . . . .
H121 H 0.3492 0.6480 0.5720 0.0441 1.0000 Uiso R . . . . . .
H131 H 0.5534 0.6521 0.6347 0.0447 1.0000 Uiso R . . . . . .
H141 H 0.6686 0.6084 0.5457 0.0346 1.0000 Uiso R . . . . . .
H161 H 0.7965 0.7406 0.4797 0.0447 1.0000 Uiso R . . . . . .
H171 H 0.9645 0.8492 0.6117 0.0660 1.0000 Uiso R . . . . . .
H181 H 1.1015 0.7960 0.6878 0.0803 1.0000 Uiso R . . . . . .
H191 H 1.0665 0.6363 0.6359 0.0840 1.0000 Uiso R . . . . . .
H201 H 0.9040 0.5300 0.5040 0.0649 1.0000 Uiso R . . . . . .
H221 H 0.3708 0.2361 0.0273 0.0355 1.0000 Uiso R . . . . . .
H271 H 0.3118 0.1636 0.1184 0.0437 1.0000 Uiso R . . . . . .
H281 H 0.2279 0.1578 0.2239 0.0630 1.0000 Uiso R . . . . . .
H291 H 0.1451 0.2733 0.2875 0.0651 1.0000 Uiso R . . . . . .
H301 H 0.1566 0.3993 0.2522 0.0518 1.0000 Uiso R . . . . . .
H311 H 0.2411 0.4030 0.1468 0.0388 1.0000 Uiso R . . . . . .
H331 H 0.2028 0.1121 -0.0424 0.0369 1.0000 Uiso R . . . . . .
H341 H 0.0497 -0.0305 -0.1466 0.0442 1.0000 Uiso R . . . . . .
H351 H -0.1110 -0.0396 -0.2658 0.0380 1.0000 Uiso R . . . . . .
H361 H -0.1225 0.0970 -0.2745 0.0320 1.0000 Uiso R . . . . . .
H371 H 0.0288 0.2430 -0.1675 0.0320 1.0000 Uiso R . . . . . .
H391 H 0.5134 0.3241 -0.0629 0.0300 1.0000 Uiso R . . . . . .
H441 H 0.6488 0.2242 -0.0965 0.0416 1.0000 Uiso R . . . . . .
H451 H 0.7321 0.1377 -0.1947 0.0518 1.0000 Uiso R . . . . . .
H461 H 0.7232 0.1576 -0.3220 0.0496 1.0000 Uiso R . . . . . .
H471 H 0.6394 0.2664 -0.3455 0.0513 1.0000 Uiso R . . . . . .
H481 H 0.5585 0.3536 -0.2483 0.0389 1.0000 Uiso R . . . . . .
H501 H 0.3614 0.1842 -0.1814 0.0319 1.0000 Uiso R . . . . . .
H511 H 0.1960 0.0489 -0.2913 0.0372 1.0000 Uiso R . . . . . .
H521 H 0.0408 0.0586 -0.3999 0.0330 1.0000 Uiso R . . . . . .
H531 H 0.0532 0.2033 -0.3974 0.0365 1.0000 Uiso R . . . . . .
H541 H 0.2136 0.3390 -0.2866 0.0322 1.0000 Uiso R . . . . . .
H611 H 0.5050 0.7979 -0.2844 0.0435 1.0000 Uiso R . . . . . .
H621 H 0.5337 0.9222 -0.3198 0.0538 1.0000 Uiso R . . . . . .
H631 H 0.4494 1.0393 -0.2683 0.0548 1.0000 Uiso R . . . . . .
H641 H 0.3251 1.0274 -0.1850 0.0521 1.0000 Uiso R . . . . . .
H651 H 0.2892 0.9004 -0.1533 0.0434 1.0000 Uiso R . . . . . .
H671 H 0.0922 0.7309 -0.1442 0.0404 1.0000 Uiso R . . . . . .
H681 H 0.0128 0.8356 -0.0568 0.0546 1.0000 Uiso R . . . . . .
H691 H 0.1517 0.9758 0.0635 0.0589 1.0000 Uiso R . . . . . .
H701 H 0.3660 1.0124 0.1004 0.0490 1.0000 Uiso R . . . . . .
H711 H 0.4454 0.9095 0.0131 0.0372 1.0000 Uiso R . . . . . .
H772 H 1.2719 0.9497 0.5851 0.0802 1.0000 Uiso R . . . . . .
H771 H 1.1372 0.9154 0.5038 0.0801 1.0000 Uiso R . . . . . .
H781 H 1.1800 0.7849 0.5168 0.1203 1.0000 Uiso R . . . . . .
H782 H 1.3084 0.8127 0.4998 0.1199 1.0000 Uiso R . . . . . .
H783 H 1.1735 0.7796 0.4219 0.1201 1.0000 Uiso R . . . . . .
H791 H 1.3638 1.0882 0.5740 0.1021 1.0000 Uiso R . . . . . .
H792 H 1.2282 1.0653 0.5009 0.1022 1.0000 Uiso R . . . . . .
H802 H 1.3972 1.1635 0.4937 0.1549 1.0000 Uiso R . . . . . .
H801 H 1.4490 1.0779 0.4687 0.1550 1.0000 Uiso R . . . . . .
H803 H 1.3190 1.0699 0.4041 0.1548 1.0000 Uiso R . . . . . .
H752 H 0.1022 0.6775 0.0003 0.0720 1.0000 Uiso R . . . . . .
H741 H 0.1809 0.5900 0.0451 0.0535 1.0000 Uiso R . . . . . .
H732 H -0.0149 0.3388 -0.2649 0.0580 1.0000 Uiso R . . . . . .
H733 H -0.0532 0.3903 -0.1827 0.0580 1.0000 Uiso R . . . . . .
H753 H -0.0057 0.6174 0.0175 0.0722 1.0000 Uiso R . . . . . .
H731 H -0.0988 0.4032 -0.2700 0.0584 1.0000 Uiso R . . . . . .
H751 H -0.0063 0.5841 -0.0801 0.0722 1.0000 Uiso R . . . . . .
H81 H 0.9177 0.5332 0.3826 0.0558 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O55 2_665 Ni1 . O42 2_665 167.88(12) yes
O55 2_665 Ni1 . N58 2_665 77.63(13) yes
O42 2_665 Ni1 . N58 2_665 91.19(13) yes
O55 2_665 Ni1 . Ni2 . 128.59(9) yes
O42 2_665 Ni1 . Ni2 . 58.44(8) yes
N58 2_665 Ni1 . Ni2 . 104.52(10) yes
O55 2_665 Ni1 . O4 . 93.63(12) yes
O42 2_665 Ni1 . O4 . 97.42(12) yes
N58 2_665 Ni1 . O4 . 171.19(13) yes
Ni2 . Ni1 . O4 . 81.72(8) yes
O55 2_665 Ni1 . N7 . 90.22(13) yes
O42 2_665 Ni1 . N7 . 87.33(13) yes
N58 2_665 Ni1 . N7 . 101.03(15) yes
Ni2 . Ni1 . N7 . 137.03(11) yes
O4 . Ni1 . N7 . 77.64(14) yes
O55 2_665 Ni1 . O21 . 99.05(12) yes
O42 2_665 Ni1 . O21 . 85.32(11) yes
N58 2_665 Ni1 . O21 . 89.41(13) yes
Ni2 . Ni1 . O21 . 31.28(8) yes
O4 . Ni1 . O21 . 93.11(12) yes
N7 . Ni1 . O21 . 167.35(14) yes
Ni1 . Ni2 . Ni2 2_665 106.12(3) yes
Ni1 . Ni2 . N41 2_665 60.00(11) yes
Ni2 2_665 Ni2 . N41 2_665 65.71(10) yes
Ni1 . Ni2 . O38 2_665 141.64(9) yes
Ni2 2_665 Ni2 . O38 2_665 67.46(9) yes
N41 2_665 Ni2 . O38 2_665 84.62(14) yes
Ni1 . Ni2 . Ni3 . 175.81(2) yes
Ni2 2_665 Ni2 . Ni3 . 70.955(19) yes
N41 2_665 Ni2 . Ni3 . 115.82(11) yes
O38 2_665 Ni2 . Ni3 . 34.73(9) yes
Ni1 . Ni2 . O21 . 35.53(9) yes
Ni2 2_665 Ni2 . O21 . 117.14(10) yes
N41 2_665 Ni2 . O21 . 94.25(14) yes
O38 2_665 Ni2 . O21 . 174.31(13) yes
Ni3 . Ni2 . O21 . 148.37(9) yes
Ni1 . Ni2 . N24 . 121.44(11) yes
Ni2 2_665 Ni2 . N24 . 109.06(10) yes
N41 2_665 Ni2 . N24 . 174.39(14) yes
O38 2_665 Ni2 . N24 . 95.26(14) yes
Ni3 . Ni2 . N24 . 62.69(11) yes
O21 . Ni2 . N24 . 86.41(14) yes
Ni2 . Ni3 . O38 2_665 31.03(8) yes
Ni2 . Ni3 . O25 . 58.61(8) yes
O38 2_665 Ni3 . O25 . 87.85(12) yes
Ni2 . Ni3 . O42 . 89.40(8) yes
O38 2_665 Ni3 . O42 . 98.45(12) yes
O25 . Ni3 . O42 . 93.23(12) yes
Ni2 . Ni3 . O59 . 123.48(9) yes
O38 2_665 Ni3 . O59 . 93.39(12) yes
O25 . Ni3 . O59 . 174.63(12) yes
O42 . Ni3 . O59 . 91.75(11) yes
Ni2 . Ni3 . O72 . 151.29(9) yes
O38 2_665 Ni3 . O72 . 173.86(12) yes
O25 . Ni3 . O72 . 93.06(12) yes
O42 . Ni3 . O72 . 87.57(12) yes
O59 . Ni3 . O72 . 85.16(12) yes
Ni2 . Ni3 . O74 . 96.18(9) yes
O38 2_665 Ni3 . O74 . 86.01(12) yes
O25 . Ni3 . O74 . 90.38(12) yes
O42 . Ni3 . O74 . 174.36(12) yes
O59 . Ni3 . O74 . 84.50(12) yes
O72 . Ni3 . O74 . 87.91(12) yes
Ni1 . O4 . C5 . 115.1(3) yes
O4 . C5 . C6 . 118.5(4) yes
O4 . C5 . C9 . 116.8(4) yes
C6 . C5 . C9 . 124.7(4) yes
C5 . C6 . N7 . 111.7(4) yes
C5 . C6 . C15 . 126.6(4) yes
N7 . C6 . C15 . 121.4(4) yes
C6 . N7 . Ni1 . 116.3(3) yes
C6 . N7 . O8 . 119.6(4) yes
Ni1 . N7 . O8 . 123.8(3) yes
N7 . O8 . H81 . 112.1 no
C5 . C9 . C10 . 117.1(4) yes
C5 . C9 . C14 . 123.9(4) yes
C10 . C9 . C14 . 118.7(4) yes
C9 . C10 . C11 . 120.8(4) yes
C9 . C10 . H101 . 120.1 no
C11 . C10 . H101 . 119.1 no
C10 . C11 . C12 . 119.9(5) yes
C10 . C11 . H111 . 120.5 no
C12 . C11 . H111 . 119.6 no
C11 . C12 . C13 . 119.9(5) yes
C11 . C12 . H121 . 119.0 no
C13 . C12 . H121 . 121.1 no
C12 . C13 . C14 . 120.8(5) yes
C12 . C13 . H131 . 120.1 no
C14 . C13 . H131 . 119.1 no
C9 . C14 . C13 . 119.9(5) yes
C9 . C14 . H141 . 119.8 no
C13 . C14 . H141 . 120.3 no
C6 . C15 . C16 . 119.6(5) yes
C6 . C15 . C20 . 120.8(5) yes
C16 . C15 . C20 . 119.5(5) yes
C15 . C16 . C17 . 120.3(7) yes
C15 . C16 . H161 . 121.3 no
C17 . C16 . H161 . 118.4 no
C16 . C17 . C18 . 118.5(7) yes
C16 . C17 . H171 . 120.6 no
C18 . C17 . H171 . 120.8 no
C17 . C18 . C19 . 121.3(6) yes
C17 . C18 . H181 . 119.0 no
C19 . C18 . H181 . 119.6 no
C18 . C19 . C20 . 119.4(8) yes
C18 . C19 . H191 . 121.1 no
C20 . C19 . H191 . 119.4 no
C15 . C20 . C19 . 120.8(7) yes
C15 . C20 . H201 . 119.4 no
C19 . C20 . H201 . 119.7 no
Ni1 . O21 . Ni2 . 113.19(14) yes
Ni1 . O21 . C22 . 128.9(2) yes
Ni2 . O21 . C22 . 113.0(3) yes
O21 . C22 . C23 . 109.1(3) yes
O21 . C22 . C26 . 112.5(3) yes
C23 . C22 . C26 . 109.9(4) yes
O21 . C22 . H221 . 102.5 no
C23 . C22 . H221 . 107.3 no
C26 . C22 . H221 . 115.2 no
C22 . C23 . N24 . 111.9(4) yes
C22 . C23 . C32 . 120.2(4) yes
N24 . C23 . C32 . 127.9(4) yes
C23 . N24 . Ni2 . 116.1(3) yes
C23 . N24 . O25 . 122.4(3) yes
Ni2 . N24 . O25 . 121.3(3) yes
N24 . O25 . Ni3 . 117.4(2) yes
C22 . C26 . C27 . 121.0(5) yes
C22 . C26 . C31 . 120.1(4) yes
C27 . C26 . C31 . 119.0(5) yes
C26 . C27 . C28 . 120.8(6) yes
C26 . C27 . H271 . 119.1 no
C28 . C27 . H271 . 120.2 no
C27 . C28 . C29 . 119.5(6) yes
C27 . C28 . H281 . 119.3 no
C29 . C28 . H281 . 121.2 no
C28 . C29 . C30 . 120.5(5) yes
C28 . C29 . H291 . 120.1 no
C30 . C29 . H291 . 119.4 no
C29 . C30 . C31 . 119.0(6) yes
C29 . C30 . H301 . 121.1 no
C31 . C30 . H301 . 119.8 no
C26 . C31 . C30 . 121.2(6) yes
C26 . C31 . H311 . 119.5 no
C30 . C31 . H311 . 119.3 no
C23 . C32 . C33 . 119.4(4) yes
C23 . C32 . C37 . 123.5(4) yes
C33 . C32 . C37 . 117.0(4) yes
C32 . C33 . C34 . 121.6(5) yes
C32 . C33 . H331 . 119.1 no
C34 . C33 . H331 . 119.2 no
C33 . C34 . C35 . 119.8(5) yes
C33 . C34 . H341 . 119.0 no
C35 . C34 . H341 . 121.2 no
C34 . C35 . C36 . 120.1(4) yes
C34 . C35 . H351 . 120.5 no
C36 . C35 . H351 . 119.4 no
C35 . C36 . C37 . 120.4(5) yes
C35 . C36 . H361 . 119.5 no
C37 . C36 . H361 . 120.0 no
C32 . C37 . C36 . 121.0(4) yes
C32 . C37 . H371 . 119.2 no
C36 . C37 . H371 . 119.7 no
Ni3 2_665 O38 . Ni2 2_665 114.23(14) yes
Ni3 2_665 O38 . C39 . 130.4(2) yes
Ni2 2_665 O38 . C39 . 114.0(2) yes
O38 . C39 . C40 . 109.4(3) yes
O38 . C39 . C43 . 109.6(3) yes
C40 . C39 . C43 . 111.0(3) yes
O38 . C39 . H391 . 104.8 no
C40 . C39 . H391 . 107.1 no
C43 . C39 . H391 . 114.7 no
C39 . C40 . N41 . 111.9(4) yes
C39 . C40 . C49 . 121.4(4) yes
N41 . C40 . C49 . 126.5(4) yes
C40 . N41 . Ni2 2_665 117.9(3) yes
C40 . N41 . O42 . 121.6(3) yes
Ni2 2_665 N41 . O42 . 120.4(3) yes
N41 . O42 . Ni3 . 114.1(2) yes
N41 . O42 . Ni1 2_665 110.2(2) yes
Ni3 . O42 . Ni1 2_665 112.36(14) yes
C39 . C43 . C44 . 121.3(4) yes
C39 . C43 . C48 . 120.1(4) yes
C44 . C43 . C48 . 118.6(4) yes
C43 . C44 . C45 . 121.2(4) yes
C43 . C44 . H441 . 119.3 no
C45 . C44 . H441 . 119.6 no
C44 . C45 . C46 . 119.7(5) yes
C44 . C45 . H451 . 121.4 no
C46 . C45 . H451 . 119.0 no
C45 . C46 . C47 . 118.9(5) yes
C45 . C46 . H461 . 120.6 no
C47 . C46 . H461 . 120.4 no
C46 . C47 . C48 . 122.0(5) yes
C46 . C47 . H471 . 118.9 no
C48 . C47 . H471 . 119.1 no
C43 . C48 . C47 . 119.6(5) yes
C43 . C48 . H481 . 119.7 no
C47 . C48 . H481 . 120.7 no
C40 . C49 . C50 . 119.6(4) yes
C40 . C49 . C54 . 122.3(4) yes
C50 . C49 . C54 . 117.8(4) yes
C49 . C50 . C51 . 121.2(4) yes
C49 . C50 . H501 . 118.4 no
C51 . C50 . H501 . 120.4 no
C50 . C51 . C52 . 120.3(4) yes
C50 . C51 . H511 . 118.7 no
C52 . C51 . H511 . 121.0 no
C51 . C52 . C53 . 119.4(4) yes
C51 . C52 . H521 . 120.3 no
C53 . C52 . H521 . 120.3 no
C52 . C53 . C54 . 121.1(4) yes
C52 . C53 . H531 . 119.3 no
C54 . C53 . H531 . 119.6 no
C49 . C54 . C53 . 120.2(4) yes
C49 . C54 . H541 . 121.0 no
C53 . C54 . H541 . 118.8 no
Ni1 2_665 O55 . C56 . 113.8(3) yes
O55 . C56 . C57 . 118.8(4) yes
O55 . C56 . C60 . 117.9(4) yes
C57 . C56 . C60 . 123.3(4) yes
C56 . C57 . N58 . 111.8(4) yes
C56 . C57 . C66 . 128.0(4) yes
N58 . C57 . C66 . 120.1(4) yes
C57 . N58 . Ni1 2_665 117.8(3) yes
C57 . N58 . O59 . 117.7(3) yes
Ni1 2_665 N58 . O59 . 124.1(3) yes
N58 . O59 . Ni3 . 118.6(2) yes
C56 . C60 . C61 . 116.6(4) yes
C56 . C60 . C65 . 124.8(4) yes
C61 . C60 . C65 . 118.6(4) yes
C60 . C61 . C62 . 119.8(5) yes
C60 . C61 . H611 . 120.0 no
C62 . C61 . H611 . 120.1 no
C61 . C62 . C63 . 121.2(5) yes
C61 . C62 . H621 . 119.0 no
C63 . C62 . H621 . 119.9 no
C62 . C63 . C64 . 119.5(5) yes
C62 . C63 . H631 . 120.3 no
C64 . C63 . H631 . 120.2 no
C63 . C64 . C65 . 120.1(5) yes
C63 . C64 . H641 . 120.3 no
C65 . C64 . H641 . 119.6 no
C60 . C65 . C64 . 120.7(5) yes
C60 . C65 . H651 . 120.1 no
C64 . C65 . H651 . 119.2 no
C57 . C66 . C67 . 119.8(4) yes
C57 . C66 . C71 . 121.3(4) yes
C67 . C66 . C71 . 118.9(4) yes
C66 . C67 . C68 . 120.7(5) yes
C66 . C67 . H671 . 119.0 no
C68 . C67 . H671 . 120.3 no
C67 . C68 . C69 . 119.9(5) yes
C67 . C68 . H681 . 120.5 no
C69 . C68 . H681 . 119.6 no
C68 . C69 . C70 . 120.5(5) yes
C68 . C69 . H691 . 119.8 no
C70 . C69 . H691 . 119.7 no
C69 . C70 . C71 . 120.2(5) yes
C69 . C70 . H701 . 120.2 no
C71 . C70 . H701 . 119.6 no
C70 . C71 . C66 . 119.9(5) yes
C70 . C71 . H711 . 120.4 no
C66 . C71 . H711 . 119.7 no
Ni3 . O72 . C73 . 123.8(3) yes
O72 . C73 . H732 . 108.5 no
O72 . C73 . H733 . 108.1 no
H732 . C73 . H733 . 111.7 no
O72 . C73 . H731 . 107.2 no
H732 . C73 . H731 . 110.6 no
H733 . C73 . H731 . 110.5 no
Ni3 . O74 . C75 . 123.5(3) yes
Ni3 . O74 . H741 . 97.2 no
C75 . O74 . H741 . 107.6 no
O74 . C75 . H752 . 109.4 no
O74 . C75 . H753 . 109.5 no
H752 . C75 . H753 . 110.7 no
O74 . C75 . H751 . 107.4 no
H752 . C75 . H751 . 110.5 no
H753 . C75 . H751 . 109.2 no
C77 . O76 . C79 . 115.5(6) yes
O76 . C77 . C78 . 110.4(6) yes
O76 . C77 . H772 . 108.6 no
C78 . C77 . H772 . 109.4 no
O76 . C77 . H771 . 109.8 no
C78 . C77 . H771 . 109.0 no
H772 . C77 . H771 . 109.6 no
C77 . C78 . H781 . 109.4 no
C77 . C78 . H782 . 109.4 no
H781 . C78 . H782 . 110.0 no
C77 . C78 . H783 . 108.8 no
H781 . C78 . H783 . 109.5 no
H782 . C78 . H783 . 109.7 no
O76 . C79 . C80 . 112.0(7) yes
O76 . C79 . H791 . 109.1 no
C80 . C79 . H791 . 108.2 no
O76 . C79 . H792 . 107.7 no
C80 . C79 . H792 . 108.8 no
H791 . C79 . H792 . 111.0 no
C79 . C80 . H802 . 109.7 no
C79 . C80 . H801 . 106.6 no
H802 . C80 . H801 . 111.2 no
C79 . C80 . H803 . 108.4 no
H802 . C80 . H803 . 110.3 no
H801 . C80 . H803 . 110.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 . O55 2_665 2.089(3) yes
Ni1 . O42 2_665 2.042(3) yes
Ni1 . N58 2_665 2.006(4) yes
Ni1 . Ni2 . 3.2369(8) yes
Ni1 . O4 . 2.046(3) yes
Ni1 . N7 . 2.042(4) yes
Ni1 . O21 . 2.046(3) yes
Ni2 . Ni2 2_665 3.5838(10) yes
Ni2 . N41 2_665 1.839(3) yes
Ni2 . O38 2_665 1.826(3) yes
Ni2 . Ni3 . 3.2300(8) yes
Ni2 . O21 . 1.828(3) yes
Ni2 . N24 . 1.848(3) yes
Ni3 . O38 2_665 2.018(3) yes
Ni3 . O25 . 2.031(3) yes
Ni3 . O42 . 2.090(3) yes
Ni3 . O59 . 2.022(3) yes
Ni3 . O72 . 2.069(3) yes
Ni3 . O74 . 2.134(3) yes
O4 . C5 . 1.256(5) yes
C5 . C6 . 1.462(6) yes
C5 . C9 . 1.485(6) yes
C6 . N7 . 1.333(5) yes
C6 . C15 . 1.485(6) yes
N7 . O8 . 1.284(5) yes
O8 . H81 . 0.808 no
C9 . C10 . 1.389(7) yes
C9 . C14 . 1.397(6) yes
C10 . C11 . 1.396(6) yes
C10 . H101 . 0.930 no
C11 . C12 . 1.374(7) yes
C11 . H111 . 0.931 no
C12 . C13 . 1.377(7) yes
C12 . H121 . 0.915 no
C13 . C14 . 1.391(6) yes
C13 . H131 . 0.924 no
C14 . H141 . 0.931 no
C15 . C16 . 1.370(8) yes
C15 . C20 . 1.386(8) yes
C16 . C17 . 1.401(7) yes
C16 . H161 . 0.925 no
C17 . C18 . 1.384(12) yes
C17 . H171 . 0.925 no
C18 . C19 . 1.365(12) yes
C18 . H181 . 0.928 no
C19 . C20 . 1.372(8) yes
C19 . H191 . 0.914 no
C20 . H201 . 0.919 no
O21 . C22 . 1.419(5) yes
C22 . C23 . 1.529(6) yes
C22 . C26 . 1.515(6) yes
C22 . H221 . 0.975 no
C23 . N24 . 1.314(5) yes
C23 . C32 . 1.469(6) yes
N24 . O25 . 1.327(4) yes
C26 . C27 . 1.382(7) yes
C26 . C31 . 1.388(7) yes
C27 . C28 . 1.390(7) yes
C27 . H271 . 0.933 no
C28 . C29 . 1.382(9) yes
C28 . H281 . 0.925 no
C29 . C30 . 1.393(9) yes
C29 . H291 . 0.916 no
C30 . C31 . 1.382(7) yes
C30 . H301 . 0.939 no
C31 . H311 . 0.935 no
C32 . C33 . 1.410(6) yes
C32 . C37 . 1.399(6) yes
C33 . C34 . 1.384(6) yes
C33 . H331 . 0.936 no
C34 . C35 . 1.376(7) yes
C34 . H341 . 0.920 no
C35 . C36 . 1.379(7) yes
C35 . H351 . 0.933 no
C36 . C37 . 1.388(6) yes
C36 . H361 . 0.938 no
C37 . H371 . 0.932 no
O38 . C39 . 1.425(5) yes
C39 . C40 . 1.503(6) yes
C39 . C43 . 1.522(6) yes
C39 . H391 . 0.955 no
C40 . N41 . 1.299(5) yes
C40 . C49 . 1.483(6) yes
N41 . O42 . 1.352(4) yes
C43 . C44 . 1.382(6) yes
C43 . C48 . 1.404(6) yes
C44 . C45 . 1.390(6) yes
C44 . H441 . 0.922 no
C45 . C46 . 1.395(7) yes
C45 . H451 . 0.934 no
C46 . C47 . 1.368(7) yes
C46 . H461 . 0.940 no
C47 . C48 . 1.378(6) yes
C47 . H471 . 0.928 no
C48 . H481 . 0.930 no
C49 . C50 . 1.392(6) yes
C49 . C54 . 1.400(6) yes
C50 . C51 . 1.385(6) yes
C50 . H501 . 0.933 no
C51 . C52 . 1.373(7) yes
C51 . H511 . 0.934 no
C52 . C53 . 1.376(7) yes
C52 . H521 . 0.926 no
C53 . C54 . 1.384(6) yes
C53 . H531 . 0.928 no
C54 . H541 . 0.926 no
O55 . C56 . 1.249(5) yes
C56 . C57 . 1.470(6) yes
C56 . C60 . 1.488(6) yes
C57 . N58 . 1.319(5) yes
C57 . C66 . 1.478(6) yes
N58 . O59 . 1.299(4) yes
C60 . C61 . 1.390(6) yes
C60 . C65 . 1.395(7) yes
C61 . C62 . 1.390(7) yes
C61 . H611 . 0.920 no
C62 . C63 . 1.369(8) yes
C62 . H621 . 0.924 no
C63 . C64 . 1.380(7) yes
C63 . H631 . 0.939 no
C64 . C65 . 1.385(7) yes
C64 . H641 . 0.941 no
C65 . H651 . 0.934 no
C66 . C67 . 1.376(7) yes
C66 . C71 . 1.390(6) yes
C67 . C68 . 1.389(7) yes
C67 . H671 . 0.932 no
C68 . C69 . 1.366(7) yes
C68 . H681 . 0.945 no
C69 . C70 . 1.363(8) yes
C69 . H691 . 0.926 no
C70 . C71 . 1.394(7) yes
C70 . H701 . 0.927 no
C71 . H711 . 0.928 no
O72 . C73 . 1.420(6) yes
C73 . H732 . 0.961 no
C73 . H733 . 0.958 no
C73 . H731 . 0.958 no
O74 . C75 . 1.432(6) yes
O74 . H741 . 0.826 no
C75 . H752 . 0.970 no
C75 . H753 . 0.961 no
C75 . H751 . 0.962 no
O76 . C77 . 1.418(8) yes
O76 . C79 . 1.389(10) yes
C77 . C78 . 1.492(10) yes
C77 . H772 . 0.992 no
C77 . H771 . 0.996 no
C78 . H781 . 0.978 no
C78 . H782 . 0.982 no
C78 . H783 . 0.977 no
C79 . C80 . 1.447(11) yes
C79 . H791 . 0.966 no
C79 . H792 . 0.986 no
C80 . H802 . 0.953 no
C80 . H801 . 0.962 no
C80 . H803 . 0.954 no
