#------------------------------------------------------------------------------
#$Date: 2017-03-05 21:59:09 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/06/7000638.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_7000638
loop_
_publ_author_name
'Rotthaus, Olaf'
'Jarjayes, Olivier'
'Philouze, Christian'
'Del Valle, Carlos Pérez'
'Thomas, Fabrice'
_publ_section_title
;
 One-electron oxidized nickel(II) complexes of bis and
 tetra(salicylidene) phenylenediamine Schiff bases: from monoradical to
 interacting Ni(III) ions
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1792
_journal_page_last               1800
_journal_paper_doi               10.1039/b811702k
_journal_year                    2009
_chemical_formula_sum            'C37 H48 N4 Ni O7'
_chemical_formula_weight         719.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.11(4)
_cell_angle_beta                 102.79(4)
_cell_angle_gamma                100.68(3)
_cell_formula_units_Z            2
_cell_length_a                   12.029(6)
_cell_length_b                   12.317(4)
_cell_length_c                   13.16(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1827.6(18)
_computing_cell_refinement       'Enraf-Nonius Kappa CC'
_computing_data_collection       'Enraf-Nonius Kappa CCD'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      293.0
_diffrn_measurement_device_type  'Quantum CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.12387
_diffrn_reflns_av_sigmaI/netI    0.220
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37746
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             764.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.170
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     442
_refine_ls_number_reflns         3882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.0061
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0899
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                3882
_reflns_number_total             8323
_reflns_threshold_expression     I>2.00σ(I)
_cod_data_source_file            b811702k.txt
_cod_data_source_block           Cristal_pose_dans_la_grais
_cod_depositor_comments
;
 Changing the values of the '_atom_site_label' and related data items
 (e. g. '_atom_site_aniso_label') to match each other in order to relate
 data from different loops.

 Antanas Vaitkus,
 2017-03-03

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_atom_site_label_a' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        1828(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C37 H48 N4 O7 Ni '
_cod_database_code               7000638
loop_
_symmetry_equiv_pos_as_xyz
' +x, +y, +z'
' -x, -y, -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_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ni -0.04771(5) -0.08708(5) 0.29184(5) 0.0357(1) 1.000 . Uani d ?
O1 -0.1483(3) -0.0864(3) 0.1645(3) 0.0449(9) 1.000 . Uani d ?
O2 -0.1552(3) -0.2133(3) 0.2957(2) 0.0412(8) 1.000 . Uani d ?
O3 0.4997(6) 0.2546(8) 0.4045(5) 0.261(3) 1.000 . Uani d ?
O4 0.4996(5) 0.3135(6) 0.5493(7) 0.203(3) 1.000 . Uani d ?
O5 0.5550(4) 0.1156(7) 0.6011(5) 0.143(2) 1.000 . Uani d ?
O6 0.4540(4) 0.0476(5) 0.6940(4) 0.117(2) 1.000 . Uani d ?
O7 0.2260(7) -0.1419(7) 0.7103(5) 0.184(3) 1.000 . Uani d ?
N1 0.0620(3) 0.0377(3) 0.2871(3) 0.039(1) 1.000 . Uani d ?
N2 0.0553(3) -0.0894(3) 0.4199(3) 0.0333(9) 1.000 . Uani d ?
N3 0.4629(4) 0.2440(5) 0.4705(4) 0.081(2) 1.000 . Uani d ?
N4 0.4633(4) 0.0823(4) 0.6167(4) 0.057(1) 1.000 . Uani d ?
C1 -0.1403(4) -0.0141(4) 0.1016(4) 0.040(1) 1.000 . Uani d ?
C2 -0.2307(4) -0.0275(4) 0.0062(4) 0.040(1) 1.000 . Uani d ?
C3 -0.2268(4) 0.0578(4) -0.0494(4) 0.043(1) 1.000 . Uani d ?
C4 -0.1373(4) 0.1580(4) -0.0217(4) 0.044(1) 1.000 . Uani d ?
C5 -0.0465(4) 0.1643(4) 0.0616(4) 0.049(1) 1.000 . Uani d ?
C6 -0.0452(4) 0.0816(4) 0.1262(4) 0.046(1) 1.000 . Uani d ?
C7 0.0513(4) 0.1008(4) 0.2149(4) 0.044(1) 1.000 . Uani d ?
C8 0.1659(4) 0.0627(4) 0.3700(4) 0.037(1) 1.000 . Uani d ?
C9 0.2666(4) 0.1448(4) 0.3828(4) 0.044(1) 1.000 . Uani d ?
C10 0.3615(4) 0.1543(4) 0.4634(4) 0.044(1) 1.000 . Uani d ?
C11 0.3592(4) 0.0822(4) 0.5368(4) 0.043(1) 1.000 . Uani d ?
C12 0.2590(4) 0.0017(4) 0.5261(4) 0.046(1) 1.000 . Uani d ?
C13 0.1606(4) -0.0091(4) 0.4422(3) 0.035(1) 1.000 . Uani d ?
C14 0.0346(4) -0.1568(4) 0.4848(4) 0.037(1) 1.000 . Uani d ?
C15 -0.0649(4) -0.2446(4) 0.4655(3) 0.035(1) 1.000 . Uani d ?
C16 -0.0682(4) -0.3117(4) 0.5446(4) 0.044(1) 1.000 . Uani d ?
C17 -0.1562(4) -0.4034(4) 0.5310(4) 0.044(1) 1.000 . Uani d ?
C18 -0.2439(4) -0.4310(4) 0.4344(4) 0.046(1) 1.000 . Uani d ?
C19 -0.2466(4) -0.3728(4) 0.3524(4) 0.042(1) 1.000 . Uani d ?
C20 -0.1547(4) -0.2736(4) 0.3691(4) 0.040(1) 1.000 . Uani d ?
C21 -0.3330(4) -0.1337(4) -0.0303(4) 0.045(1) 1.000 . Uani d ?
C22 -0.2849(5) -0.2402(5) -0.0349(5) 0.070(2) 1.000 . Uani d ?
C23 -0.4098(5) -0.1315(6) 0.0472(5) 0.070(2) 1.000 . Uani d ?
C24 -0.4104(5) -0.1373(5) -0.1422(5) 0.074(2) 1.000 . Uani d ?
C25 -0.1491(5) 0.2525(4) -0.0843(4) 0.052(1) 1.000 . Uani d ?
C26 -0.0342(9) 0.3379(7) -0.0591(8) 0.176(3) 1.000 . Uani d ?
C27 -0.1823(9) 0.2085(6) -0.2012(5) 0.109(3) 1.000 . Uani d ?
C28 -0.244(1) 0.3039(8) -0.0589(9) 0.211(4) 1.000 . Uani d ?
C31 -0.1618(5) -0.4794(4) 0.6136(4) 0.054(1) 1.000 . Uani d ?
C32 -0.1860(6) -0.6030(5) 0.5574(5) 0.076(2) 1.000 . Uani d ?
C33 -0.0461(7) -0.4541(6) 0.6972(6) 0.107(2) 1.000 . Uani d ?
C34 -0.2598(7) -0.4636(6) 0.6643(5) 0.094(2) 1.000 . Uani d ?
C35 -0.3380(4) -0.4171(4) 0.2455(4) 0.048(1) 1.000 . Uani d ?
C36 -0.2760(7) -0.4450(6) 0.1590(6) 0.086(2) 1.000 . Uani d ?
C37 -0.4087(5) -0.3299(5) 0.2180(5) 0.077(2) 1.000 . Uani d ?
C38 -0.4256(6) -0.5232(5) 0.2465(5) 0.084(2) 1.000 . Uani d ?
C39 0.2625(8) -0.2102(9) 0.7647(8) 0.123(3) 1.000 . Uani d ?
H1 -0.2375 -0.2396 0.0334 0.084 1.000 . Uiso c ?
H2 -0.2887 0.0489 -0.1112 0.052 1.000 . Uiso c ?
H3 0.0193 0.2262 0.0779 0.059 1.000 . Uiso c ?
H4 0.1214 0.1716 0.2229 0.054 1.000 . Uiso c ?
H5 0.2688 0.1945 0.3346 0.053 1.000 . Uiso c ?
H6 0.2566 -0.0465 0.5757 0.055 1.000 . Uiso c ?
H7 0.1031 -0.1492 0.5539 0.054 1.000 . Uiso c ?
H8 -0.0070 -0.2914 0.6085 0.053 1.000 . Uiso c ?
H9 -0.3063 -0.4946 0.4246 0.055 1.000 . Uiso c ?
H10 -0.3480 -0.3049 -0.0558 0.084 1.000 . Uiso c ?
H11 -0.2391 -0.2422 -0.0852 0.084 1.000 . Uiso c ?
H12 -0.4410 -0.0660 0.0484 0.085 1.000 . Uiso c ?
H13 -0.3643 -0.1302 0.1165 0.085 1.000 . Uiso c ?
H14 -0.4722 -0.1971 0.0251 0.085 1.000 . Uiso c ?
H15 -0.4430 -0.0727 -0.1402 0.089 1.000 . Uiso c ?
H16 -0.3640 -0.1378 -0.1920 0.089 1.000 . Uiso c ?
H17 -0.4717 -0.2037 -0.1630 0.089 1.000 . Uiso c ?
H18 -0.0104 0.3703 0.0149 0.211 1.000 . Uiso c ?
H19 -0.0434 0.3956 -0.0982 0.211 1.000 . Uiso c ?
H20 0.0236 0.3017 -0.0782 0.211 1.000 . Uiso c ?
H21 -0.1854 0.2696 -0.2368 0.131 1.000 . Uiso c ?
H22 -0.1259 0.1700 -0.2199 0.131 1.000 . Uiso c ?
H23 -0.2570 0.1577 -0.2216 0.131 1.000 . Uiso c ?
H24 -0.2245 0.3362 0.0151 0.254 1.000 . Uiso c ?
H25 -0.2547 0.3611 -0.0985 0.254 1.000 . Uiso c ?
H26 -0.3151 0.2474 -0.0770 0.254 1.000 . Uiso c ?
H27 -0.1925 -0.6500 0.6075 0.091 1.000 . Uiso c ?
H28 -0.1235 -0.6146 0.5269 0.091 1.000 . Uiso c ?
H29 -0.2570 -0.6213 0.5028 0.091 1.000 . Uiso c ?
H30 0.0137 -0.4686 0.6639 0.128 1.000 . Uiso c ?
H31 -0.0271 -0.3770 0.7325 0.128 1.000 . Uiso c ?
H32 -0.0523 -0.5008 0.7475 0.128 1.000 . Uiso c ?
H33 -0.2452 -0.3872 0.7005 0.113 1.000 . Uiso c ?
H34 -0.3317 -0.4818 0.6107 0.113 1.000 . Uiso c ?
H35 -0.2645 -0.5118 0.7136 0.113 1.000 . Uiso c ?
H36 -0.2232 -0.3788 0.1557 0.104 1.000 . Uiso c ?
H37 -0.3323 -0.4729 0.0922 0.104 1.000 . Uiso c ?
H38 -0.2339 -0.5009 0.1750 0.104 1.000 . Uiso c ?
H39 -0.3571 -0.2618 0.2171 0.093 1.000 . Uiso c ?
H40 -0.4622 -0.3582 0.1499 0.093 1.000 . Uiso c ?
H41 -0.4507 -0.3154 0.2699 0.093 1.000 . Uiso c ?
H42 -0.4663 -0.5065 0.2991 0.101 1.000 . Uiso c ?
H43 -0.3853 -0.5803 0.2624 0.101 1.000 . Uiso c ?
H44 -0.4801 -0.5490 0.1786 0.101 1.000 . Uiso c ?
H45 0.3293 -0.1708 0.8206 0.147 1.000 . Uiso c ?
H46 0.2831 -0.2676 0.7202 0.147 1.000 . Uiso c ?
H47 0.2025 -0.2435 0.7941 0.147 1.000 . Uiso c ?
H48 0.2860 -0.1085 0.6809 0.220 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 74 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 96 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 8 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ni 0 2 0.285 1.113
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 14 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni O2 86.0(1) . . . yes
O1 Ni N1 94.3(1) . . . yes
O1 Ni N2 179.1(2) . . . yes
O2 Ni N1 178.9(2) . . . yes
O2 Ni N2 94.0(1) . . . yes
N1 Ni N2 85.8(2) . . . yes
Ni O1 C1 129.3(3) . . . yes
Ni O2 C20 129.7(3) . . . yes
C39 O7 H48 109.5 . . . no
H45 O7 H48 93.3 . . . no
H46 O7 H48 93.4 . . . no
H47 O7 H48 139.0 . . . no
Ni N1 C7 126.3(3) . . . yes
Ni N1 C8 113.9(3) . . . yes
C7 N1 C8 119.7(4) . . . yes
Ni N2 C13 112.6(3) . . . yes
Ni N2 C14 125.7(3) . . . yes
C13 N2 C14 121.7(4) . . . yes
O3 N3 O4 118.1(7) . . . yes
O3 N3 C10 123.2(6) . . . yes
O4 N3 C10 118.3(6) . . . yes
O5 N4 O6 122.4(5) . . . yes
O5 N4 C11 118.1(5) . . . yes
O6 N4 C11 119.6(5) . . . yes
O1 C1 C2 120.5(4) . . . yes
O1 C1 C6 122.2(4) . . . yes
C2 C1 C6 117.3(4) . . . yes
C1 C2 C3 118.4(4) . . . yes
C1 C2 C21 120.5(4) . . . yes
C3 C2 C21 121.1(4) . . . yes
C2 C3 C4 124.9(4) . . . yes
C2 C3 H2 117.5 . . . no
C4 C3 H2 117.5 . . . no
C3 C4 C5 116.1(4) . . . yes
C3 C4 C25 119.9(4) . . . yes
C5 C4 C25 124.0(4) . . . yes
C4 C5 C6 122.5(4) . . . yes
C4 C5 H3 118.7 . . . no
C6 C5 H3 118.7 . . . no
C1 C6 C5 120.1(4) . . . yes
C1 C6 C7 122.4(4) . . . yes
C5 C6 C7 117.4(4) . . . yes
N1 C7 C6 125.1(4) . . . yes
N1 C7 H4 118.3 . . . no
C6 C7 H4 116.6 . . . no
N1 C8 C9 127.2(4) . . . yes
N1 C8 C13 112.3(4) . . . yes
C9 C8 C13 120.4(4) . . . yes
C8 C9 C10 120.2(5) . . . yes
C8 C9 H5 119.9 . . . no
C10 C9 H5 119.9 . . . no
N3 C10 C9 116.0(5) . . . yes
N3 C10 C11 123.4(4) . . . yes
C9 C10 C11 120.6(4) . . . yes
N4 C11 C10 121.7(4) . . . yes
N4 C11 C12 118.3(5) . . . yes
C10 C11 C12 119.7(4) . . . yes
C11 C12 C13 119.8(5) . . . yes
C11 C12 H6 120.1 . . . no
C13 C12 H6 120.1 . . . no
N2 C13 C8 115.1(4) . . . yes
N2 C13 C12 125.7(4) . . . yes
C8 C13 C12 119.2(4) . . . yes
N2 C14 C15 125.5(4) . . . yes
N2 C14 H7 116.7 . . . no
C15 C14 H7 117.5 . . . no
C14 C15 C16 116.8(4) . . . yes
C14 C15 C20 122.8(4) . . . yes
C16 C15 C20 120.2(4) . . . yes
C15 C16 C17 121.9(4) . . . yes
C15 C16 H8 119.1 . . . no
C17 C16 H8 119.1 . . . no
C16 C17 C18 116.9(4) . . . yes
C16 C17 C31 123.4(4) . . . yes
C18 C17 C31 119.6(4) . . . yes
C17 C18 C19 125.3(4) . . . yes
C17 C18 H9 117.4 . . . no
C19 C18 H9 117.4 . . . no
C18 C19 C20 117.3(4) . . . yes
C18 C19 C35 121.3(4) . . . yes
C20 C19 C35 121.2(4) . . . yes
O2 C20 C15 121.8(4) . . . yes
O2 C20 C19 119.8(4) . . . yes
C15 C20 C19 118.4(4) . . . yes
C2 C21 C22 110.0(4) . . . yes
C2 C21 C23 109.5(4) . . . yes
C2 C21 C24 111.2(4) . . . yes
C22 C21 C23 109.9(5) . . . yes
C22 C21 C24 108.4(4) . . . yes
C23 C21 C24 107.9(4) . . . yes
C21 C22 H1 109.5 . . . no
C21 C22 H10 109.5 . . . no
C21 C22 H11 109.5 . . . no
H1 C22 H10 109.5 . . . no
H1 C22 H11 109.5 . . . no
H10 C22 H11 109.5 . . . no
C21 C23 H12 109.5 . . . no
C21 C23 H13 109.5 . . . no
C21 C23 H14 109.5 . . . no
H12 C23 H13 109.5 . . . no
H12 C23 H14 109.5 . . . no
H13 C23 H14 109.5 . . . no
C21 C24 H15 109.5 . . . no
C21 C24 H16 109.5 . . . no
C21 C24 H17 109.5 . . . no
H15 C24 H16 109.5 . . . no
H15 C24 H17 109.5 . . . no
H16 C24 H17 109.5 . . . no
C4 C25 C26 110.8(5) . . . yes
C4 C25 C27 112.0(5) . . . yes
C4 C25 C28 108.1(5) . . . yes
C26 C25 C27 106.4(6) . . . yes
C26 C25 C28 112.4(7) . . . yes
C27 C25 C28 107.0(7) . . . yes
C25 C26 H18 109.5 . . . no
C25 C26 H19 109.5 . . . no
C25 C26 H20 109.5 . . . no
H18 C26 H19 109.5 . . . no
H18 C26 H20 109.5 . . . no
H19 C26 H20 109.5 . . . no
C25 C27 H21 109.5 . . . no
C25 C27 H22 109.5 . . . no
C25 C27 H23 109.5 . . . no
H21 C27 H22 109.5 . . . no
H21 C27 H23 109.5 . . . no
H22 C27 H23 109.5 . . . no
C25 C28 H24 109.5 . . . no
C25 C28 H25 109.5 . . . no
C25 C28 H26 109.5 . . . no
H24 C28 H25 109.5 . . . no
H24 C28 H26 109.5 . . . no
H25 C28 H26 109.5 . . . no
C17 C31 C32 109.3(4) . . . yes
C17 C31 C33 111.2(4) . . . yes
C17 C31 C34 109.5(5) . . . yes
C32 C31 C33 107.2(5) . . . yes
C32 C31 C34 108.6(5) . . . yes
C33 C31 C34 110.9(6) . . . yes
C31 C32 H27 109.5 . . . no
C31 C32 H28 109.5 . . . no
C31 C32 H29 109.5 . . . no
H27 C32 H28 109.5 . . . no
H27 C32 H29 109.5 . . . no
H28 C32 H29 109.5 . . . no
C31 C33 H30 109.5 . . . no
C31 C33 H31 109.5 . . . no
C31 C33 H32 109.5 . . . no
H30 C33 H31 109.5 . . . no
H30 C33 H32 109.5 . . . no
H31 C33 H32 109.5 . . . no
C31 C34 H33 109.5 . . . no
C31 C34 H34 109.5 . . . no
C31 C34 H35 109.5 . . . no
H33 C34 H34 109.5 . . . no
H33 C34 H35 109.5 . . . no
H34 C34 H35 109.5 . . . no
C19 C35 C36 108.9(4) . . . yes
C19 C35 C37 111.3(4) . . . yes
C19 C35 C38 111.8(4) . . . yes
C36 C35 C37 109.4(5) . . . yes
C36 C35 C38 108.6(5) . . . yes
C37 C35 C38 106.7(5) . . . yes
C35 C36 H36 109.5 . . . no
C35 C36 H37 109.5 . . . no
C35 C36 H38 109.5 . . . no
H36 C36 H37 109.5 . . . no
H36 C36 H38 109.5 . . . no
H37 C36 H38 109.5 . . . no
C35 C37 H39 109.5 . . . no
C35 C37 H40 109.5 . . . no
C35 C37 H41 109.5 . . . no
H39 C37 H40 109.5 . . . no
H39 C37 H41 109.5 . . . no
H40 C37 H41 109.5 . . . no
C35 C38 H42 109.5 . . . no
C35 C38 H43 109.5 . . . no
C35 C38 H44 109.5 . . . no
H42 C38 H43 109.5 . . . no
H42 C38 H44 109.5 . . . no
H43 C38 H44 109.5 . . . no
O7 C39 H45 109.5 . . . no
O7 C39 H46 109.5 . . . no
O7 C39 H47 109.5 . . . no
H45 C39 H46 109.5 . . . no
H45 C39 H47 109.5 . . . no
H45 C39 H48 93.3 . . . no
H46 C39 H47 109.5 . . . no
H46 C39 H48 93.3 . . . no
H47 C39 H48 139.0 . . . no
H1 H10 H11 60.0 . . . no
H1 H11 H10 60.0 . . . no
H13 H12 H14 60.0 . . . no
H12 H13 H14 60.0 . . . no
H12 H14 H13 60.0 . . . no
H16 H15 H17 60.0 . . . no
H15 H16 H17 60.0 . . . no
H15 H17 H16 60.0 . . . no
H19 H18 H20 60.0 . . . no
H18 H19 H20 60.0 . . . no
H18 H20 H19 60.0 . . . no
H22 H21 H23 60.0 . . . no
H21 H22 H23 60.0 . . . no
H21 H23 H22 60.0 . . . no
H25 H24 H26 60.0 . . . no
H24 H25 H26 60.0 . . . no
H24 H26 H25 60.0 . . . no
H28 H27 H29 60.0 . . . no
H27 H28 H29 60.0 . . . no
H27 H29 H28 60.0 . . . no
H31 H30 H32 60.0 . . . no
H30 H31 H32 60.0 . . . no
H30 H32 H31 60.0 . . . no
H34 H33 H35 60.0 . . . no
H33 H34 H35 60.0 . . . no
H33 H35 H34 60.0 . . . no
H37 H36 H38 60.0 . . . no
H36 H37 H38 60.0 . . . no
H36 H38 H37 60.0 . . . no
H40 H39 H41 60.0 . . . no
H39 H40 H41 60.0 . . . no
H39 H41 H40 60.0 . . . no
H43 H42 H44 60.0 . . . no
H42 H43 H44 60.0 . . . no
H42 H44 H43 60.0 . . . no
H46 H45 H47 60.0 . . . no
H45 H46 H47 60.0 . . . no
H45 H47 H46 60.0 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni O1 1.840(3) . . yes
Ni O2 1.844(3) . . yes
Ni N1 1.850(4) . . yes
Ni N2 1.866(4) . . yes
O1 C1 1.313(6) . . yes
O2 C20 1.308(6) . . yes
O3 N3 1.074(7) . . yes
O4 N3 1.174(8) . . yes
O5 N4 1.178(6) . . yes
O6 N4 1.184(6) . . yes
O7 C39 1.27(1) . . yes
O7 H48 0.95 . . no
N1 C7 1.320(6) . . yes
N1 C8 1.413(5) . . yes
N2 C13 1.396(5) . . yes
N2 C14 1.314(6) . . yes
N3 C10 1.461(6) . . yes
N4 C11 1.446(6) . . yes
C1 C2 1.432(6) . . yes
C1 C6 1.421(6) . . yes
C2 C3 1.372(7) . . yes
C2 C21 1.549(6) . . yes
C3 C4 1.416(6) . . yes
C3 H2 0.95 . . no
C4 C5 1.347(7) . . yes
C4 C25 1.539(7) . . yes
C5 C6 1.426(7) . . yes
C5 H3 0.95 . . no
C6 C7 1.406(6) . . yes
C7 H4 1.07 . . no
C8 C9 1.385(6) . . yes
C8 C13 1.400(7) . . yes
C9 C10 1.348(6) . . yes
C9 H5 0.95 . . no
C10 C11 1.413(7) . . yes
C11 C12 1.377(6) . . yes
C12 C13 1.398(6) . . yes
C12 H6 0.95 . . no
C14 C15 1.401(6) . . yes
C14 H7 1.06 . . no
C15 C16 1.431(7) . . yes
C15 C20 1.418(6) . . yes
C16 C17 1.355(6) . . yes
C16 H8 0.95 . . no
C17 C18 1.408(7) . . yes
C17 C31 1.547(7) . . yes
C18 C19 1.384(7) . . yes
C18 H9 0.95 . . no
C19 C20 1.439(6) . . yes
C19 C35 1.528(6) . . yes
C21 C22 1.526(8) . . yes
C21 C23 1.521(8) . . yes
C21 C24 1.548(7) . . yes
C22 H1 0.95 . . no
C22 H10 0.95 . . no
C22 H11 0.95 . . no
C23 H12 0.95 . . no
C23 H13 0.95 . . no
C23 H14 0.95 . . no
C24 H15 0.95 . . no
C24 H16 0.95 . . no
C24 H17 0.95 . . no
C25 C26 1.51(1) . . yes
C25 C27 1.484(8) . . yes
C25 C28 1.48(1) . . yes
C26 H18 0.95 . . no
C26 H19 0.95 . . no
C26 H20 0.95 . . no
C27 H21 0.95 . . no
C27 H22 0.95 . . no
C27 H23 0.95 . . no
C28 H24 0.95 . . no
C28 H25 0.95 . . no
C28 H26 0.95 . . no
C31 C32 1.528(8) . . yes
C31 C33 1.515(8) . . yes
C31 C34 1.506(9) . . yes
C32 H27 0.95 . . no
C32 H28 0.95 . . no
C32 H29 0.95 . . no
C33 H30 0.95 . . no
C33 H31 0.95 . . no
C33 H32 0.95 . . no
C34 H33 0.95 . . no
C34 H34 0.95 . . no
C34 H35 0.95 . . no
C35 C36 1.524(9) . . yes
C35 C37 1.527(9) . . yes
C35 C38 1.523(7) . . yes
C36 H36 0.95 . . no
C36 H37 0.95 . . no
C36 H38 0.95 . . no
C37 H39 0.95 . . no
C37 H40 0.95 . . no
C37 H41 0.95 . . no
C38 H42 0.95 . . no
C38 H43 0.95 . . no
C38 H44 0.95 . . no
C39 H45 0.95 . . no
C39 H46 0.95 . . no
C39 H47 0.95 . . no
H1 H10 1.55 . . no
H1 H11 1.55 . . no
H6 H48 1.69 . . no
H10 H11 1.55 . . no
H12 H13 1.55 . . no
H12 H14 1.55 . . no
H13 H14 1.55 . . no
H15 H16 1.55 . . no
H15 H17 1.55 . . no
H16 H17 1.55 . . no
H18 H19 1.55 . . no
H18 H20 1.55 . . no
H19 H20 1.55 . . no
H21 H22 1.55 . . no
H21 H23 1.55 . . no
H22 H23 1.55 . . no
H24 H25 1.55 . . no
H24 H26 1.55 . . no
H25 H26 1.55 . . no
H27 H28 1.55 . . no
H27 H29 1.55 . . no
H28 H29 1.55 . . no
H30 H31 1.55 . . no
H30 H32 1.55 . . no
H31 H32 1.55 . . no
H33 H34 1.55 . . no
H33 H35 1.55 . . no
H34 H35 1.55 . . no
H36 H37 1.55 . . no
H36 H38 1.55 . . no
H37 H38 1.55 . . no
H39 H40 1.55 . . no
H39 H41 1.55 . . no
H40 H41 1.55 . . no
H42 H43 1.55 . . no
H42 H44 1.55 . . no
H43 H44 1.55 . . no
H45 H46 1.55 . . no
H45 H47 1.55 . . no
H46 H47 1.55 . . no
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
O1 O7 3.42(1) . 2_556 no
O3 C24 3.372(9) . 2 no
O4 C37 3.46(1) . 2_556 no
O4 C34 3.464(9) . 1_665 no
O5 C11 3.264(9) . 2_656 no
O5 N4 3.394(9) . 2_656 no
O5 O5 3.40(1) . 2_656 no
O5 C12 3.462(9) . 2_656 no
O5 C27 3.48(1) . 1_656 no
O6 O7 3.326(9) . . no
O6 C23 3.584(9) . 2_556 no
O7 C12 3.269(9) . . no
O7 C14 3.285(8) . . no
O7 C1 3.35(1) . 2_556 no
O7 C6 3.48(1) . 2_556 no
N2 N2 3.453(7) . 2_556 no
N2 C14 3.543(6) . 2_556 no
C8 C15 3.439(7) . 2_556 no
C8 C16 3.589(7) . 2_556 no
C13 C14 3.574(7) . 2_556 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H48 O6 0.95 2.472 3.326(9) 149.42 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
