#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:25:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180138 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/35/7103562.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_7103562
loop_
_publ_author_name
'Du, Yi'
'Thompson, Amber L'
'O'Hare, Dermot'
_publ_section_title
;
 Resin-assisted solvothermal synthesis of metal-organic frameworks.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5987
_journal_page_last               5989
_journal_paper_doi               10.1039/b814180k
_journal_year                    2008
_chemical_formula_moiety         'C30 H16 N Ni3 O19, C4 H12 N, C3 H7 N O'
_chemical_formula_sum            'C37 H35 N3 Ni3 O20'
_chemical_formula_weight         1017.82
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-08-19
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 91.256(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8669(6)
_cell_length_b                   14.1157(6)
_cell_length_c                   19.8394(7)
_cell_measurement_reflns_used    9351
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      5
_cell_volume                     5002.4(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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 0.987
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'Nonius KappaCCD'
_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  0.150
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16260
_diffrn_reflns_theta_full        25.198
_diffrn_reflns_theta_max         25.977
_diffrn_reflns_theta_min         5.133
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            clear_green
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
The discrete Fourier transform of the void region were treated as
contributions to the A and B parts of the calculated structure factors.
;
_refine_diff_density_max         1.11
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9774
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000376
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.08P)² +20.61P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1733
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1733
_reflns_limit_h_max              22
_reflns_limit_h_min              -21
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                4709
_reflns_number_total             9586
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            b814180k.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7103562
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
_atom_site_attached_hydrogens
Ni1 Ni 0.24806(5) 0.05190(6) 0.42907(4) 0.0206 1.0000 Uani . . . . . .
O2 O 0.2384(3) 0.5102(3) 0.1681(2) 0.0266 1.0000 Uani . . . . . .
C3 C 0.2419(4) 0.4333(5) 0.1974(4) 0.0241 1.0000 Uani . . . . . .
O4 O 0.2570(3) 0.3516(3) 0.1731(2) 0.0266 1.0000 Uani . . . . . .
Ni5 Ni 0.20257(5) -0.18403(6) 0.41592(4) 0.0203 1.0000 Uani . . . . . .
O6 O 0.2633(3) -0.0854(3) 0.4666(2) 0.0225 1.0000 Uani . . . . . .
C7 C 0.3184(4) -0.1425(5) 0.4806(3) 0.0220 1.0000 Uani . . . . . .
O8 O 0.3154(3) -0.2255(3) 0.4569(2) 0.0284 1.0000 Uani . . . . . .
C9 C 0.3820(4) -0.1084(5) 0.5233(3) 0.0216 1.0000 Uani . . . . . .
C10 C 0.3676(4) -0.0333(5) 0.5685(4) 0.0317 1.0000 Uani . . . . . .
C11 C 0.4248(4) 0.0078(6) 0.6067(4) 0.0302 1.0000 Uani . . . . . .
C12 C 0.4977(4) -0.0259(6) 0.5984(4) 0.0313 1.0000 Uani . . . . . .
C13 C 0.5119(4) -0.0990(5) 0.5534(4) 0.0276 1.0000 Uani . . . . . .
C14 C 0.4539(4) -0.1410(5) 0.5159(4) 0.0260 1.0000 Uani . . . . . .
C15 C 0.5935(4) -0.1228(5) 0.5380(4) 0.0279 1.0000 Uani . . . . . .
O16 O 0.6419(3) -0.0734(3) 0.5676(2) 0.0262 1.0000 Uani . . . . . .
O17 O 0.6040(3) -0.1882(4) 0.4955(2) 0.0314 1.0000 Uani . . . . . .
Ni18 Ni 0.30263(5) 0.20592(7) 0.55638(5) 0.0268 1.0000 Uani . . . . . .
O19 O 0.2369(3) 0.0938(3) 0.5305(2) 0.0241 1.0000 Uani . . . . . .
C20 C 0.1841(4) 0.1142(5) 0.5705(4) 0.0265 1.0000 Uani . . . . . .
O21 O 0.1883(3) 0.1873(3) 0.6057(3) 0.0328 1.0000 Uani . . . . . .
C22 C 0.1216(4) 0.0440(5) 0.5760(3) 0.0228 1.0000 Uani . . . . . .
C23 C 0.0483(4) 0.0735(5) 0.5897(3) 0.0260 1.0000 Uani . . . . . .
C24 C -0.0095(4) 0.0061(5) 0.5869(3) 0.0213 1.0000 Uani . . . . . .
C25 C 0.0072(4) -0.0893(5) 0.5739(3) 0.0204 1.0000 Uani . . . . . .
C26 C 0.0799(4) -0.1176(5) 0.5635(3) 0.0216 1.0000 Uani . . . . . .
C27 C 0.1376(4) -0.0508(5) 0.5640(4) 0.0261 1.0000 Uani . . . . . .
C28 C 0.0951(4) -0.2198(5) 0.5456(4) 0.0298 1.0000 Uani . . . . . .
O29 O 0.1596(3) -0.2348(3) 0.5159(2) 0.0273 1.0000 Uani . . . . . .
O30 O 0.0506(3) -0.2814(4) 0.5578(3) 0.0540 1.0000 Uani . . . . . .
C31 C -0.0911(4) 0.0352(5) 0.5893(3) 0.0209 1.0000 Uani . . . . . .
O32 O -0.1032(3) 0.1229(3) 0.5993(2) 0.0257 1.0000 Uani . . . . . .
O33 O -0.1374(3) -0.0291(3) 0.5815(2) 0.0257 1.0000 Uani . . . . . .
O34 O 0.2488(3) 0.2799(3) 0.4839(2) 0.0307 1.0000 Uani . . . . . .
C35 C 0.2349(4) 0.2636(5) 0.4215(4) 0.0252 1.0000 Uani . . . . . .
O36 O 0.2306(3) 0.1855(3) 0.3920(2) 0.0273 1.0000 Uani . . . . . .
C37 C 0.2232(4) 0.3526(5) 0.3784(3) 0.0228 1.0000 Uani . . . . . .
C38 C 0.2072(4) 0.4377(5) 0.4113(4) 0.0265 1.0000 Uani . . . . . .
C39 C 0.2000(4) 0.5196(5) 0.3733(4) 0.0264 1.0000 Uani . . . . . .
C40 C 0.2093(4) 0.5183(5) 0.3048(4) 0.0256 1.0000 Uani . . . . . .
C41 C 0.2262(4) 0.4336(5) 0.2727(3) 0.0229 1.0000 Uani . . . . . .
C42 C 0.2328(4) 0.3510(5) 0.3109(4) 0.0246 1.0000 Uani . . . . . .
C43 C 0.1844(4) 0.6111(5) 0.4103(4) 0.0260 1.0000 Uani . . . . . .
O44 O 0.1788(3) 0.6864(3) 0.3773(2) 0.0216 1.0000 Uani . . . . . .
O45 O 0.1797(3) 0.6049(3) 0.4748(2) 0.0340 1.0000 Uani . . . . . .
O46 O 0.3489(3) 0.1396(4) 0.6397(2) 0.0381 1.0000 Uani . . . . . .
C47 C 0.4085(5) 0.0909(6) 0.6521(4) 0.0412 1.0000 Uani . . . . . .
O48 O 0.4538(4) 0.1088(6) 0.6983(4) 0.0792 1.0000 Uani . . . . . .
O49 O 0.3381(3) 0.3355(4) 0.5926(3) 0.0391 1.0000 Uani . . . . . .
C50 C 0.3629(5) 0.3914(6) 0.5503(5) 0.0455 1.0000 Uani . . . . . .
N51 N 0.3666(5) 0.4838(5) 0.5561(4) 0.0555 1.0000 Uani . . . . . .
C52 C 0.3960(6) 0.5446(8) 0.5047(5) 0.0688 1.0000 Uani . . . . . .
C53 C 0.3364(8) 0.5299(9) 0.6151(7) 0.0958 1.0000 Uani . . . . . .
N54 N 0.0626(4) 0.1714(6) 0.2247(4) 0.0513 1.0000 Uani . . . . . .
C55 C 0.1026(9) 0.2208(10) 0.1737(6) 0.0992 1.0000 Uani . . . . . .
C56 C -0.0106(7) 0.1331(10) 0.2001(9) 0.1121 1.0000 Uani . . . . . .
C57 C 0.1092(8) 0.0932(10) 0.2527(6) 0.0981 1.0000 Uani . . . . . .
C58 C 0.0481(8) 0.2407(12) 0.2824(7) 0.1157 1.0000 Uani . . . . . .
C59 C 0.0964(5) 0.7046(7) 0.2135(5) 0.0494 1.0000 Uani . . . . . .
N60 N 0.0588(5) 0.7914(6) 0.1983(4) 0.0545 1.0000 Uani . . . . . .
C61 C 0.0696(7) 0.8372(9) 0.1412(6) 0.0688 1.0000 Uani . . . . . .
O62 O 0.0404(5) 0.9149(6) 0.1252(4) 0.0936 1.0000 Uani . . . . . .
C63 C 0.0072(8) 0.8278(10) 0.2484(6) 0.0952 1.0000 Uani . . . . . .
H101 H 0.3181 -0.0101 0.5725 0.0363 1.0000 Uiso R . . . . .
H121 H 0.5384 0.0017 0.6236 0.0382 1.0000 Uiso R . . . . .
H141 H 0.4634 -0.1920 0.4851 0.0339 1.0000 Uiso R . . . . .
H231 H 0.0379 0.1371 0.6006 0.0302 1.0000 Uiso R . . . . .
H251 H -0.0319 -0.1351 0.5728 0.0280 1.0000 Uiso R . . . . .
H271 H 0.1873 -0.0710 0.5563 0.0311 1.0000 Uiso R . . . . .
H381 H 0.2030 0.4397 0.4588 0.0289 1.0000 Uiso R . . . . .
H401 H 0.2040 0.5745 0.2793 0.0312 1.0000 Uiso R . . . . .
H421 H 0.2452 0.2938 0.2892 0.0311 1.0000 Uiso R . . . . .
H522 H 0.3639 0.6008 0.4988 0.1042 1.0000 Uiso R . . . . .
H523 H 0.4471 0.5665 0.5180 0.1042 1.0000 Uiso R . . . . .
H521 H 0.3989 0.5105 0.4613 0.1041 1.0000 Uiso R . . . . .
H533 H 0.3603 0.5907 0.6237 0.1400 1.0000 Uiso R . . . . .
H531 H 0.3440 0.4903 0.6549 0.1401 1.0000 Uiso R . . . . .
H532 H 0.2828 0.5415 0.6096 0.1401 1.0000 Uiso R . . . . .
H551 H 0.1535 0.2332 0.1894 0.1450 1.0000 Uiso R . . . . .
H552 H 0.0776 0.2797 0.1636 0.1452 1.0000 Uiso R . . . . .
H553 H 0.1038 0.1813 0.1338 0.1452 1.0000 Uiso R . . . . .
H562 H -0.0406 0.1102 0.2369 0.1591 1.0000 Uiso R . . . . .
H563 H -0.0368 0.1813 0.1756 0.1591 1.0000 Uiso R . . . . .
H561 H -0.0015 0.0793 0.1696 0.1591 1.0000 Uiso R . . . . .
H573 H 0.0789 0.0543 0.2815 0.1551 1.0000 Uiso R . . . . .
H571 H 0.1507 0.1196 0.2803 0.1551 1.0000 Uiso R . . . . .
H572 H 0.1288 0.0574 0.2167 0.1550 1.0000 Uiso R . . . . .
H581 H 0.0214 0.2108 0.3179 0.1480 1.0000 Uiso R . . . . .
H583 H 0.0949 0.2659 0.2995 0.1481 1.0000 Uiso R . . . . .
H582 H 0.0179 0.2937 0.2647 0.1480 1.0000 Uiso R . . . . .
H592 H 0.1203 0.7078 0.2613 0.0742 1.0000 Uiso R . . . . .
H591 H 0.1374 0.6936 0.1784 0.0743 1.0000 Uiso R . . . . .
H593 H 0.0584 0.6491 0.2112 0.0743 1.0000 Uiso R . . . . .
H611 H 0.1030 0.8100 0.1082 0.0863 1.0000 Uiso R . . . . .
H632 H -0.0124 0.8904 0.2355 0.1460 1.0000 Uiso R . . . . .
H631 H 0.0316 0.8337 0.2917 0.1460 1.0000 Uiso R . . . . .
H633 H -0.0361 0.7857 0.2529 0.1461 1.0000 Uiso R . . . . .
H501 H 0.3800 0.3653 0.5093 0.0575 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'
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'
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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
O2 3_545 Ni1 . O33 2_556 89.5(2) yes
O2 3_545 Ni1 . O16 2_656 86.4(2) yes
O33 2_556 Ni1 . O16 2_656 175.9(2) yes
O2 3_545 Ni1 . O6 . 92.98(18) yes
O33 2_556 Ni1 . O6 . 90.52(19) yes
O16 2_656 Ni1 . O6 . 90.51(19) yes
O2 3_545 Ni1 . O19 . 178.5(2) yes
O33 2_556 Ni1 . O19 . 91.78(19) yes
O16 2_656 Ni1 . O19 . 92.27(19) yes
O6 . Ni1 . O19 . 86.26(18) yes
O2 3_545 Ni1 . O36 . 86.89(19) yes
O33 2_556 Ni1 . O36 . 88.2(2) yes
O16 2_656 Ni1 . O36 . 90.8(2) yes
O6 . Ni1 . O36 . 178.7(2) yes
O19 . Ni1 . O36 . 93.89(19) yes
Ni1 3_555 O2 . C3 . 134.0(5) yes
O2 . C3 . O4 . 128.7(6) yes
O2 . C3 . C41 . 116.7(6) yes
O4 . C3 . C41 . 114.6(6) yes
C3 . O4 . Ni5 3_555 130.2(4) yes
O44 1_545 Ni5 . O32 2_556 98.93(19) yes
O44 1_545 Ni5 . O4 3_545 88.26(18) yes
O32 2_556 Ni5 . O4 3_545 95.5(2) yes
O44 1_545 Ni5 . O6 . 156.51(19) yes
O32 2_556 Ni5 . O6 . 104.1(2) yes
O4 3_545 Ni5 . O6 . 93.77(19) yes
O44 1_545 Ni5 . O8 . 94.65(19) yes
O32 2_556 Ni5 . O8 . 164.33(19) yes
O4 3_545 Ni5 . O8 . 92.7(2) yes
O6 . Ni5 . O8 . 61.90(19) yes
O44 1_545 Ni5 . O29 . 88.47(18) yes
O32 2_556 Ni5 . O29 . 87.24(18) yes
O4 3_545 Ni5 . O29 . 176.02(18) yes
O6 . Ni5 . O29 . 88.33(18) yes
O8 . Ni5 . O29 . 85.33(18) yes
Ni1 . O6 . Ni5 . 113.4(2) yes
Ni1 . O6 . C7 . 138.1(4) yes
Ni5 . O6 . C7 . 94.3(4) yes
O6 . C7 . O8 . 118.1(7) yes
O6 . C7 . C9 . 119.2(6) yes
O8 . C7 . C9 . 122.7(6) yes
Ni5 . O8 . C7 . 85.6(4) yes
C7 . C9 . C10 . 117.3(7) yes
C7 . C9 . C14 . 122.4(6) yes
C10 . C9 . C14 . 120.1(7) yes
C9 . C10 . C11 . 121.2(7) yes
C9 . C10 . H101 . 119.6 no
C11 . C10 . H101 . 119.2 no
C10 . C11 . C12 . 118.1(7) yes
C10 . C11 . C47 . 120.1(7) yes
C12 . C11 . C47 . 121.7(7) yes
C11 . C12 . C13 . 120.7(7) yes
C11 . C12 . H121 . 119.9 no
C13 . C12 . H121 . 119.5 no
C12 . C13 . C14 . 120.9(7) yes
C12 . C13 . C15 . 118.5(7) yes
C14 . C13 . C15 . 120.0(7) yes
C13 . C14 . C9 . 119.0(7) yes
C13 . C14 . H141 . 121.2 no
C9 . C14 . H141 . 119.8 no
C13 . C15 . O16 . 115.9(7) yes
C13 . C15 . O17 . 116.5(7) yes
O16 . C15 . O17 . 127.6(7) yes
C15 . O16 . Ni1 2_656 140.8(5) yes
C15 . O17 . Ni18 2_656 124.9(5) yes
O17 2_656 Ni18 . O19 . 104.9(2) yes
O17 2_656 Ni18 . O21 . 165.0(2) yes
O19 . Ni18 . O21 . 60.29(18) yes
O17 2_656 Ni18 . O34 . 95.1(2) yes
O19 . Ni18 . O34 . 87.6(2) yes
O21 . Ni18 . O34 . 87.0(2) yes
O17 2_656 Ni18 . O46 . 91.8(2) yes
O19 . Ni18 . O46 . 93.9(2) yes
O21 . Ni18 . O46 . 87.2(2) yes
O34 . Ni18 . O46 . 172.3(2) yes
O17 2_656 Ni18 . O49 . 92.2(2) yes
O19 . Ni18 . O49 . 162.2(2) yes
O21 . Ni18 . O49 . 102.8(2) yes
O34 . Ni18 . O49 . 85.8(2) yes
O46 . Ni18 . O49 . 90.5(2) yes
Ni1 . O19 . Ni18 . 113.2(2) yes
Ni1 . O19 . C20 . 137.8(5) yes
Ni18 . O19 . C20 . 95.6(4) yes
O19 . C20 . O21 . 119.8(7) yes
O19 . C20 . C22 . 117.2(6) yes
O21 . C20 . C22 . 122.9(6) yes
Ni18 . O21 . C20 . 84.3(4) yes
C20 . C22 . C23 . 121.1(6) yes
C20 . C22 . C27 . 117.9(6) yes
C23 . C22 . C27 . 120.9(7) yes
C22 . C23 . C24 . 118.6(6) yes
C22 . C23 . H231 . 121.0 no
C24 . C23 . H231 . 120.4 no
C23 . C24 . C25 . 119.9(6) yes
C23 . C24 . C31 . 121.4(6) yes
C25 . C24 . C31 . 118.3(6) yes
C24 . C25 . C26 . 120.6(7) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 119.6 no
C25 . C26 . C27 . 120.1(6) yes
C25 . C26 . C28 . 119.0(7) yes
C27 . C26 . C28 . 120.7(7) yes
C26 . C27 . C22 . 119.8(7) yes
C26 . C27 . H271 . 119.3 no
C22 . C27 . H271 . 120.9 no
C26 . C28 . O29 . 114.8(7) yes
C26 . C28 . O30 . 121.3(7) yes
O29 . C28 . O30 . 123.9(7) yes
Ni5 . O29 . C28 . 131.1(5) yes
C24 . C31 . O32 . 115.7(6) yes
C24 . C31 . O33 . 116.0(6) yes
O32 . C31 . O33 . 128.3(6) yes
C31 . O32 . Ni5 2_556 123.4(5) yes
C31 . O33 . Ni1 2_556 141.7(5) yes
Ni18 . O34 . C35 . 132.8(5) yes
O34 . C35 . O36 . 128.5(6) yes
O34 . C35 . C37 . 114.4(6) yes
O36 . C35 . C37 . 117.1(6) yes
C35 . O36 . Ni1 . 129.5(5) yes
C35 . C37 . C38 . 118.1(6) yes
C35 . C37 . C42 . 121.3(6) yes
C38 . C37 . C42 . 120.4(7) yes
C37 . C38 . C39 . 118.7(7) yes
C37 . C38 . H381 . 120.8 no
C39 . C38 . H381 . 120.5 no
C38 . C39 . C40 . 121.0(7) yes
C38 . C39 . C43 . 117.6(6) yes
C40 . C39 . C43 . 121.3(6) yes
C39 . C40 . C41 . 119.9(7) yes
C39 . C40 . H401 . 120.4 no
C41 . C40 . H401 . 119.7 no
C3 . C41 . C40 . 119.9(6) yes
C3 . C41 . C42 . 121.0(6) yes
C40 . C41 . C42 . 119.0(6) yes
C41 . C42 . C37 . 120.9(6) yes
C41 . C42 . H421 . 119.0 no
C37 . C42 . H421 . 120.0 no
C39 . C43 . O44 . 118.9(6) yes
C39 . C43 . O45 . 116.2(6) yes
O44 . C43 . O45 . 124.9(6) yes
C43 . O44 . Ni5 1_565 123.8(4) yes
Ni18 . O46 . C47 . 135.5(5) yes
C11 . C47 . O46 . 118.0(8) yes
C11 . C47 . O48 . 118.0(8) yes
O46 . C47 . O48 . 124.0(8) yes
Ni18 . O49 . C50 . 116.1(5) yes
O49 . C50 . N51 . 126.2(9) yes
O49 . C50 . H501 . 117.3 no
N51 . C50 . H501 . 116.4 no
C50 . N51 . C52 . 123.3(9) yes
C50 . N51 . C53 . 119.9(9) yes
C52 . N51 . C53 . 116.8(9) yes
N51 . C52 . H522 . 110.1 no
N51 . C52 . H523 . 110.2 no
H522 . C52 . H523 . 108.0 no
N51 . C52 . H521 . 110.7 no
H522 . C52 . H521 . 109.2 no
H523 . C52 . H521 . 108.5 no
N51 . C53 . H533 . 111.6 no
N51 . C53 . H531 . 110.4 no
H533 . C53 . H531 . 108.1 no
N51 . C53 . H532 . 111.5 no
H533 . C53 . H532 . 107.4 no
H531 . C53 . H532 . 107.7 no
C55 . N54 . C56 . 113.1(10) yes
C55 . N54 . C57 . 110.0(10) yes
C56 . N54 . C57 . 109.5(10) yes
C55 . N54 . C58 . 108.2(10) yes
C56 . N54 . C58 . 108.4(10) yes
C57 . N54 . C58 . 107.4(9) yes
N54 . C55 . H551 . 109.9 no
N54 . C55 . H552 . 109.4 no
H551 . C55 . H552 . 109.8 no
N54 . C55 . H553 . 108.6 no
H551 . C55 . H553 . 109.1 no
H552 . C55 . H553 . 110.1 no
N54 . C56 . H562 . 111.7 no
N54 . C56 . H563 . 109.0 no
H562 . C56 . H563 . 110.4 no
N54 . C56 . H561 . 109.0 no
H562 . C56 . H561 . 107.9 no
H563 . C56 . H561 . 108.8 no
N54 . C57 . H573 . 109.1 no
N54 . C57 . H571 . 109.7 no
H573 . C57 . H571 . 108.1 no
N54 . C57 . H572 . 109.2 no
H573 . C57 . H572 . 111.2 no
H571 . C57 . H572 . 109.5 no
N54 . C58 . H581 . 111.3 no
N54 . C58 . H583 . 109.8 no
H581 . C58 . H583 . 110.2 no
N54 . C58 . H582 . 108.8 no
H581 . C58 . H582 . 108.7 no
H583 . C58 . H582 . 108.0 no
N60 . C59 . H592 . 109.9 no
N60 . C59 . H591 . 108.9 no
H592 . C59 . H591 . 109.9 no
N60 . C59 . H593 . 109.6 no
H592 . C59 . H593 . 109.2 no
H591 . C59 . H593 . 109.3 no
C59 . N60 . C61 . 121.7(9) yes
C59 . N60 . C63 . 117.3(9) yes
C61 . N60 . C63 . 121.0(10) yes
N60 . C61 . O62 . 125.3(11) yes
N60 . C61 . H611 . 119.1 no
O62 . C61 . H611 . 115.6 no
N60 . C63 . H632 . 111.5 no
N60 . C63 . H631 . 111.0 no
H632 . C63 . H631 . 107.8 no
N60 . C63 . H633 . 111.1 no
H632 . C63 . H633 . 106.9 no
H631 . C63 . H633 . 108.3 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 . O2 3_545 2.036(5) yes
Ni1 . O33 2_556 2.009(5) yes
Ni1 . O16 2_656 1.989(5) yes
Ni1 . O6 . 2.091(5) yes
Ni1 . O19 . 2.110(5) yes
Ni1 . O36 . 2.046(5) yes
O2 . C3 . 1.232(8) yes
C3 . O4 . 1.280(8) yes
C3 . C41 . 1.525(10) yes
O4 . Ni5 3_555 1.987(5) yes
Ni5 . O44 1_545 2.025(5) yes
Ni5 . O32 2_556 1.992(5) yes
Ni5 . O6 . 2.020(5) yes
Ni5 . O8 . 2.236(5) yes
Ni5 . O29 . 2.259(5) yes
O6 . C7 . 1.299(8) yes
C7 . O8 . 1.262(8) yes
C7 . C9 . 1.483(10) yes
C9 . C10 . 1.415(10) yes
C9 . C14 . 1.376(10) yes
C10 . C11 . 1.386(11) yes
C10 . H101 . 0.949 no
C11 . C12 . 1.401(11) yes
C11 . C47 . 1.512(11) yes
C12 . C13 . 1.391(10) yes
C12 . H121 . 0.956 no
C13 . C14 . 1.395(10) yes
C13 . C15 . 1.533(10) yes
C14 . H141 . 0.962 no
C15 . O16 . 1.247(9) yes
C15 . O17 . 1.267(9) yes
O17 . Ni18 2_656 1.996(5) yes
Ni18 . O19 . 2.030(5) yes
Ni18 . O21 . 2.299(5) yes
Ni18 . O34 . 2.006(5) yes
Ni18 . O46 . 2.057(5) yes
Ni18 . O49 . 2.060(5) yes
O19 . C20 . 1.281(8) yes
C20 . O21 . 1.246(8) yes
C20 . C22 . 1.498(10) yes
C22 . C23 . 1.407(10) yes
C22 . C27 . 1.390(10) yes
C23 . C24 . 1.404(10) yes
C23 . H231 . 0.943 no
C24 . C25 . 1.405(9) yes
C24 . C31 . 1.518(9) yes
C25 . C26 . 1.378(10) yes
C25 . H251 . 0.952 no
C26 . C27 . 1.397(10) yes
C26 . C28 . 1.512(10) yes
C27 . H271 . 0.948 no
C28 . O29 . 1.324(9) yes
C28 . O30 . 1.206(9) yes
C31 . O32 . 1.272(8) yes
C31 . O33 . 1.236(8) yes
O34 . C35 . 1.278(8) yes
C35 . O36 . 1.250(8) yes
C35 . C37 . 1.531(10) yes
C37 . C38 . 1.399(10) yes
C37 . C42 . 1.355(10) yes
C38 . C39 . 1.386(10) yes
C38 . H381 . 0.948 no
C39 . C40 . 1.372(10) yes
C39 . C43 . 1.515(10) yes
C40 . C41 . 1.391(9) yes
C40 . H401 . 0.946 no
C41 . C42 . 1.394(10) yes
C42 . H421 . 0.943 no
C43 . O44 . 1.251(8) yes
C43 . O45 . 1.287(8) yes
O46 . C47 . 1.286(10) yes
C47 . O48 . 1.236(10) yes
O49 . C50 . 1.241(10) yes
C50 . N51 . 1.310(11) yes
C50 . H501 . 0.950 no
N51 . C52 . 1.441(12) yes
N51 . C53 . 1.452(13) yes
C52 . H522 . 0.986 no
C52 . H523 . 0.993 no
C52 . H521 . 0.989 no
C53 . H533 . 0.972 no
C53 . H531 . 0.976 no
C53 . H532 . 0.975 no
N54 . C55 . 1.432(13) yes
N54 . C56 . 1.488(14) yes
N54 . C57 . 1.482(13) yes
N54 . C58 . 1.531(17) yes
C55 . H551 . 0.971 no
C55 . H552 . 0.963 no
C55 . H553 . 0.969 no
C56 . H562 . 0.970 no
C56 . H563 . 0.954 no
C56 . H561 . 0.985 no
C57 . H573 . 0.967 no
C57 . H571 . 0.985 no
C57 . H572 . 0.950 no
C58 . H581 . 0.958 no
C58 . H583 . 0.964 no
C58 . H582 . 0.982 no
C59 . N60 . 1.426(11) yes
C59 . H592 . 1.033 no
C59 . H591 . 1.032 no
C59 . H593 . 1.038 no
N60 . C61 . 1.321(13) yes
N60 . C63 . 1.464(13) yes
C61 . O62 . 1.253(13) yes
C61 . H611 . 0.975 no
C63 . H632 . 0.983 no
C63 . H631 . 0.959 no
C63 . H633 . 0.981 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C10 . H101 . O19 . 143 0.95 2.21 3.027(12) yes
C27 . H271 . O6 . 137 0.95 2.27 3.035(12) yes
C52 . H521 . O62 3_545 155 0.99 2.45 3.378(12) yes
C55 . H551 . O4 . 140 0.97 2.52 3.319(12) yes
C56 . H561 . O62 1_545 161 0.99 2.60 3.547(12) yes
C58 . H582 . O48 4_454 164 0.98 2.21 3.163(12) yes
C59 . H592 . O44 . 171 1.03 2.52 3.548(12) yes
C63 . H631 . O32 2_566 170 0.96 2.56 3.511(12) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.276 -0.119 0.776 1238 203
