#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/68/1546868.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_1546868
loop_
_publ_author_name
'Jiang, Lin'
'Liu, Yue'
'Liu, Xin'
'Tian, Jinlei'
'Yan, Shiping'
_publ_section_title
;
 Three series of heterometallic Ni II --Ln III
 Schiff base complexes: synthesis, crystal structures and magnetic
 characterization
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              12558
_journal_page_last               12573
_journal_paper_doi               10.1039/C7DT02351K
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C48 H58 N4 Ni2 O22 Tm2'
_chemical_formula_sum            'C48 H58 N4 Ni2 O22 Tm2'
_chemical_formula_weight         1498.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-07-31
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_audit_update_record
;
2017-08-14 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.72(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.970(3)
_cell_length_b                   14.473(3)
_cell_length_c                   17.537(4)
_cell_measurement_reflns_used    9115
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.8864
_cell_measurement_theta_min      1.4069
_cell_volume                     3291.7(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 99.4000
_diffrn_measured_fraction_theta_max 27.8864
_diffrn_measurement_details
;
scan:
    Number of images: 180
               Slice: -120.0000 - 60.0000
         Image width: 1.0000
            Exp time: 1.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 45.1864
              2theta: -29.8131
scan:
    Number of images: 180
               Slice: -120.0000 - 60.0000
         Image width: 1.0000
            Exp time: 1.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 45.1864
              2theta: -29.8131
scan:
    Number of images: 180
               Slice: -120.0000 - 60.0000
         Image width: 1.0000
            Exp time: 1.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 45.1864
              2theta: -29.8131
;
_diffrn_measurement_device
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0678
_diffrn_orient_matrix_UB_12      -0.0103
_diffrn_orient_matrix_UB_13      -0.0353
_diffrn_orient_matrix_UB_21      -0.0318
_diffrn_orient_matrix_UB_22      -0.0013
_diffrn_orient_matrix_UB_23      0.0613
_diffrn_orient_matrix_UB_31      -0.0078
_diffrn_orient_matrix_UB_32      0.0564
_diffrn_orient_matrix_UB_33      -0.0029
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5794
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.109
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ASDABS
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.080
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5785
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0538P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5049
_reflns_number_total             5794
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02351k2.cif
_cod_data_source_block           nitm_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3291.6(11)
_cod_database_code               1546868
_diffrn_number_total             8132
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  {H20a,H20b} of C20, {H9a,H9b} of C9, {H11a,H11b} of C11, H4 of C4, H5 of C5,
   H8 of C8, H14 of C14, H10 of C10, H6 of C6, H15 of C15, H16 of C16, H12 of
  C12
 At 1.5 times of:
  {H22a,H22b,H22c} of C221, {H23a,H23b,H23c} of C23, H3 of O3, {H1a,H1b,H1c}
  of C1, H11 of O11, {H19a,H19b,H19c} of C19
2. Restrained distances
 O11-H11
 0.85 with sigma of 0.01
 C221-C20
 1.52 with sigma of 0.02
 C23-C22
 1.52 with sigma of 0.02
 C20-H11
 1.896421 with sigma of 0.02
 Ni1-H11
 2.738164 with sigma of 0.02
3. Rigid bond restraints
 C24, O6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C24, O7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 O8, C24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
4.a Ternary CH refined with riding coordinates:
 C10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C9(H9a,H9b), C20(H20a,H20b)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C6(H6), C15(H15), C16(H16), C12(H12), C5(H5), C4(H4)
4.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C19(H19a,H19b,H19c), C23(H23a,H23b,H23c), C221(H22a,H22b,H22c)
4.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O7 O 0.2577(3) 0.49036(19) 1.0754(2) 0.0456(8) Uani 1 1 d . U
Tm1 Tm 0.50598(2) 0.63628(2) 1.00542(2) 0.03313(10) Uani 1 1 d . .
Ni1 Ni 0.74626(4) 0.65566(4) 0.93403(3) 0.03863(16) Uani 1 1 d D .
O1 O 0.5451(3) 0.6307(2) 1.14477(18) 0.0429(8) Uani 1 1 d . .
O5 O 0.4012(2) 0.6362(2) 0.88735(19) 0.0442(8) Uani 1 1 d . .
C17 C 0.4549(4) 0.6363(3) 0.8182(3) 0.0409(11) Uani 1 1 d . .
O4 O 0.5972(2) 0.6662(2) 0.89812(16) 0.0387(7) Uani 1 1 d . .
O2 O 0.6740(2) 0.6548(2) 1.03637(17) 0.0416(7) Uani 1 1 d . .
O8 O 0.3354(2) 0.62775(19) 1.05769(19) 0.0448(8) Uani 1 1 d . U
C2 C 0.7152(4) 0.6340(3) 1.1043(3) 0.0349(10) Uani 1 1 d . .
N1 N 0.8865(3) 0.6430(3) 0.9856(3) 0.0485(10) Uani 1 1 d . .
N2 N 0.7943(3) 0.6632(3) 0.8234(2) 0.0466(10) Uani 1 1 d . .
C24 C 0.3326(3) 0.5392(3) 1.0551(2) 0.0391(9) Uani 1 1 d . U
O6 O 0.4168(3) 0.50220(17) 1.0282(2) 0.0500(9) Uani 1 1 d . U
C18 C 0.5611(4) 0.6512(3) 0.8291(3) 0.0353(10) Uani 1 1 d . .
C8 C 0.9012(4) 0.6278(3) 1.0581(3) 0.0480(12) Uani 1 1 d . .
H8 H 0.9692 0.6194 1.0741 0.058 Uiso 1 1 calc R U
C13 C 0.6234(4) 0.6502(3) 0.7633(3) 0.0427(11) Uani 1 1 d . .
C3 C 0.6482(4) 0.6222(3) 1.1657(3) 0.0406(11) Uani 1 1 d . .
C14 C 0.5752(5) 0.6384(4) 0.6913(3) 0.0602(15) Uani 1 1 d . .
H14 H 0.6158 0.6397 0.6480 0.072 Uiso 1 1 calc R U
C10 C 0.9708(4) 0.6131(4) 0.8599(3) 0.0650(15) Uani 1 1 d . .
H10 H 1.0398 0.6141 0.8378 0.078 Uiso 1 1 calc R U
C6 C 0.8570(4) 0.6030(3) 1.1915(3) 0.0548(13) Uani 1 1 d . .
H6 H 0.9271 0.5943 1.2010 0.066 Uiso 1 1 calc R U
C15 C 0.4724(5) 0.6251(4) 0.6827(3) 0.0658(16) Uani 1 1 d . .
H15 H 0.4432 0.6165 0.6345 0.079 Uiso 1 1 calc R U
C7 C 0.8233(4) 0.6225(3) 1.1171(3) 0.0436(11) Uani 1 1 d . .
C1 C 0.4721(4) 0.6255(4) 1.2067(3) 0.0549(14) Uani 1 1 d . .
H1A H 0.4039 0.6380 1.1874 0.082 Uiso 1 1 calc R U
H1B H 0.4901 0.6703 1.2450 0.082 Uiso 1 1 calc R U
H1C H 0.4741 0.5648 1.2286 0.082 Uiso 1 1 calc R U
C16 C 0.4106(4) 0.6246(3) 0.7479(3) 0.0539(13) Uani 1 1 d . .
H16 H 0.3397 0.6162 0.7431 0.065 Uiso 1 1 calc R U
O11 O 0.7477(3) 0.8024(2) 0.9390(2) 0.0555(9) Uani 1 1 d D .
H11 H 0.697(3) 0.8345(15) 0.921(2) 0.083 Uiso 1 1 d D U
C19 C 0.2885(4) 0.6359(4) 0.8811(4) 0.0607(16) Uani 1 1 d . .
H19A H 0.2661 0.5797 0.8570 0.091 Uiso 1 1 calc R U
H19B H 0.2661 0.6878 0.8511 0.091 Uiso 1 1 calc R U
H19C H 0.2595 0.6400 0.9311 0.091 Uiso 1 1 calc R U
C12 C 0.7332(4) 0.6611(3) 0.7653(3) 0.0491(12) Uani 1 1 d . .
H12 H 0.7644 0.6674 0.7182 0.059 Uiso 1 1 calc R U
O9 O 0.4785(3) 0.7862(2) 1.00244(17) 0.0546(9) Uani 1 1 d . .
C5 C 0.7898(5) 0.5964(4) 1.2503(3) 0.0621(14) Uani 1 1 d . .
H5 H 0.8152 0.5861 1.2994 0.075 Uiso 1 1 calc R U
O3 O 0.9389(4) 0.5179(3) 0.8590(3) 0.0879(14) Uani 1 1 d . .
H3 H 0.8784 0.5146 0.8451 0.132 Uiso 1 1 calc R U
C4 C 0.6851(4) 0.6048(3) 1.2386(3) 0.0545(13) Uani 1 1 d . .
H4 H 0.6398 0.5989 1.2790 0.065 Uiso 1 1 calc R U
C11 C 0.9045(4) 0.6750(4) 0.8094(3) 0.0646(15) Uani 1 1 d . .
H11A H 0.9233 0.7389 0.8186 0.078 Uiso 1 1 calc R U
H11B H 0.9182 0.6612 0.7564 0.078 Uiso 1 1 calc R U
C9 C 0.9838(4) 0.6457(4) 0.9413(4) 0.0771(19) Uani 1 1 d . .
H9A H 1.0350 0.6073 0.9668 0.093 Uiso 1 1 calc R U
H9B H 1.0098 0.7086 0.9411 0.093 Uiso 1 1 calc R U
O10 O 0.5637(3) 0.8789(3) 0.9239(3) 0.0819(13) Uani 1 1 d . .
C22 C 0.4868(4) 0.8557(3) 0.9583(3) 0.0497(13) Uani 1 1 d D .
C23 C 0.3931(5) 0.9132(5) 0.9495(5) 0.100(3) Uani 1 1 d D .
H23A H 0.3420 0.8800 0.9205 0.150 Uiso 1 1 calc R U
H23B H 0.4101 0.9694 0.9234 0.150 Uiso 1 1 calc R U
H23C H 0.3665 0.9277 0.9989 0.150 Uiso 1 1 calc R U
C20 C 0.7849(6) 0.8539(4) 1.0032(5) 0.095(2) Uani 1 1 d D .
H20A H 0.7269 0.8795 1.0305 0.114 Uiso 1 1 calc R U
H20B H 0.8220 0.8129 1.0376 0.114 Uiso 1 1 calc R U
C221 C 0.8452(11) 0.9202(9) 0.9823(8) 0.233(7) Uani 1 1 d D .
H22A H 0.9001 0.8954 0.9522 0.350 Uiso 1 1 calc R U
H22B H 0.8737 0.9502 1.0266 0.350 Uiso 1 1 calc R U
H22C H 0.8067 0.9642 0.9525 0.350 Uiso 1 1 calc R U
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'
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'
Tm Tm -0.3139 5.2483 '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
C24 O7 Ni1 123.8(3) . 3_667
O1 Tm1 Ni1 100.85(8) . .
O1 Tm1 C24 80.40(12) . .
O5 Tm1 Ni1 100.96(8) . .
O5 Tm1 O1 158.19(12) . .
O5 Tm1 C24 79.89(12) . .
O4 Tm1 Ni1 35.71(7) . .
O4 Tm1 O1 135.65(11) . .
O4 Tm1 O5 65.94(10) . .
O4 Tm1 O8 144.45(12) . .
O4 Tm1 C24 141.30(12) . .
O4 Tm1 O6 124.92(12) . .
O4 Tm1 O6 74.00(11) . 3_667
O2 Tm1 Ni1 35.68(8) . .
O2 Tm1 O1 65.37(11) . .
O2 Tm1 O5 136.37(11) . .
O2 Tm1 O4 70.46(11) . .
O2 Tm1 O8 143.52(12) . .
O2 Tm1 C24 139.67(12) . .
O2 Tm1 O6 75.24(12) . 3_667
O2 Tm1 O6 123.10(12) . .
O8 Tm1 Ni1 178.09(7) . .
O8 Tm1 O1 78.58(12) . .
O8 Tm1 O5 79.63(11) . .
O8 Tm1 C24 27.22(11) . .
C24 Tm1 Ni1 154.62(9) . .
O6 Tm1 Ni1 64.87(8) 3_667 .
O6 Tm1 Ni1 127.03(8) . .
O6 Tm1 O1 84.22(12) . .
O6 Tm1 O1 97.93(12) 3_667 .
O6 Tm1 O5 91.25(13) 3_667 .
O6 Tm1 O5 82.64(12) . .
O6 Tm1 O8 54.81(10) . .
O6 Tm1 O8 116.98(10) 3_667 .
O6 Tm1 C24 89.78(12) 3_667 .
O6 Tm1 C24 27.59(12) . .
O6 Tm1 O6 62.21(14) . 3_667
O9 Tm1 Ni1 93.38(9) . .
O9 Tm1 O1 94.94(10) . .
O9 Tm1 O5 83.84(11) . .
O9 Tm1 O4 83.00(11) . .
O9 Tm1 O2 92.52(12) . .
O9 Tm1 O8 84.86(12) . .
O9 Tm1 C24 111.85(13) . .
O9 Tm1 O6 156.44(13) . 3_667
O9 Tm1 O6 139.12(12) . .
O7 Ni1 Tm1 85.70(9) 3_667 .
O7 Ni1 O11 177.71(15) 3_667 .
O4 Ni1 O7 91.66(13) . 3_667
O4 Ni1 Tm1 40.88(8) . .
O4 Ni1 O2 80.04(12) . .
O4 Ni1 N2 90.11(14) . .
O4 Ni1 O11 86.85(13) . .
O2 Ni1 O7 93.00(13) . 3_667
O2 Ni1 Tm1 40.28(9) . .
O2 Ni1 N2 169.95(14) . .
O2 Ni1 O11 88.46(13) . .
N1 Ni1 O7 88.02(15) . 3_667
N1 Ni1 Tm1 130.70(12) . .
N1 Ni1 O4 171.53(15) . .
N1 Ni1 O2 91.53(15) . .
N1 Ni1 N2 98.35(17) . .
N1 Ni1 O11 93.71(15) . .
N2 Ni1 O7 89.22(14) . 3_667
N2 Ni1 Tm1 130.34(12) . .
N2 Ni1 O11 89.04(15) . .
O11 Ni1 Tm1 94.30(10) . .
C3 O1 Tm1 116.5(3) . .
C3 O1 C1 115.6(4) . .
C1 O1 Tm1 127.5(3) . .
C17 O5 Tm1 116.8(3) . .
C17 O5 C19 116.1(4) . .
C19 O5 Tm1 127.1(3) . .
C18 C17 O5 112.3(4) . .
C16 C17 O5 124.9(5) . .
C16 C17 C18 122.9(5) . .
Ni1 O4 Tm1 103.41(12) . .
C18 O4 Tm1 123.2(3) . .
C18 O4 Ni1 127.0(3) . .
Ni1 O2 Tm1 104.04(13) . .
C2 O2 Tm1 124.2(3) . .
C2 O2 Ni1 127.3(3) . .
C24 O8 Tm1 93.6(2) . .
O2 C2 C3 117.9(4) . .
O2 C2 C7 123.3(4) . .
C3 C2 C7 118.8(4) . .
C8 N1 Ni1 124.7(3) . .
C8 N1 C9 113.5(5) . .
C9 N1 Ni1 121.7(4) . .
C12 N2 Ni1 123.9(3) . .
C12 N2 C11 117.7(4) . .
C11 N2 Ni1 118.3(3) . .
O7 C24 Tm1 175.8(3) . .
O7 C24 O8 125.0(4) . .
O7 C24 O6 121.6(4) . .
O8 C24 Tm1 59.2(2) . .
O8 C24 O6 113.5(4) . .
O6 C24 Tm1 54.3(2) . .
Tm1 O6 Tm1 117.79(14) . 3_667
C24 O6 Tm1 144.0(3) . 3_667
C24 O6 Tm1 98.1(2) . .
C17 C18 C13 117.1(4) . .
O4 C18 C17 119.3(4) . .
O4 C18 C13 123.5(4) . .
N1 C8 C7 127.5(4) . .
C18 C13 C12 123.8(4) . .
C14 C13 C18 118.6(5) . .
C14 C13 C12 117.6(5) . .
O1 C3 C2 113.0(4) . .
C4 C3 O1 125.6(5) . .
C4 C3 C2 121.4(5) . .
C15 C14 C13 122.7(5) . .
O3 C10 C11 113.5(5) . .
O3 C10 C9 109.8(5) . .
C9 C10 C11 114.9(5) . .
C5 C6 C7 121.6(5) . .
C14 C15 C16 118.8(5) . .
C2 C7 C8 124.8(4) . .
C6 C7 C2 117.7(5) . .
C6 C7 C8 117.5(5) . .
C17 C16 C15 119.8(5) . .
C20 O11 Ni1 123.8(4) . .
N2 C12 C13 128.8(4) . .
C22 O9 Tm1 141.1(3) . .
C6 C5 C4 121.4(5) . .
C5 C4 C3 118.9(5) . .
N2 C11 C10 112.4(4) . .
N1 C9 C10 113.4(5) . .
O9 C22 C23 115.6(5) . .
O10 C22 O9 126.4(5) . .
O10 C22 C23 118.0(5) . .
C221 C20 O11 111.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 Ni1 2.120(3) 3_667
O7 C24 1.257(5) .
Tm1 Ni1 3.3845(10) .
Tm1 O1 2.491(3) .
Tm1 O5 2.463(3) .
Tm1 O4 2.277(3) .
Tm1 O2 2.255(3) .
Tm1 O8 2.409(3) .
Tm1 C24 2.800(4) .
Tm1 O6 2.296(3) .
Tm1 O6 2.320(3) 3_667
Tm1 O9 2.199(3) .
Ni1 O7 2.120(3) 3_667
Ni1 O4 2.031(3) .
Ni1 O2 2.035(3) .
Ni1 N1 2.029(4) .
Ni1 N2 2.049(4) .
Ni1 O11 2.126(3) .
O1 C3 1.388(6) .
O1 C1 1.451(6) .
O5 C17 1.406(6) .
O5 C19 1.464(6) .
C17 C18 1.405(7) .
C17 C16 1.365(7) .
O4 C18 1.311(5) .
O2 C2 1.335(5) .
O8 C24 1.283(5) .
C2 C3 1.402(7) .
C2 C7 1.427(7) .
N1 C8 1.303(7) .
N1 C9 1.490(7) .
N2 C12 1.282(6) .
N2 C11 1.463(6) .
C24 O6 1.310(5) .
O6 Tm1 2.320(3) 3_667
C18 C13 1.416(6) .
C8 C7 1.457(7) .
C13 C14 1.412(7) .
C13 C12 1.433(7) .
C3 C4 1.381(7) .
C14 C15 1.354(8) .
C10 O3 1.438(7) .
C10 C11 1.518(7) .
C10 C9 1.512(9) .
C6 C7 1.398(7) .
C6 C5 1.362(7) .
C15 C16 1.404(8) .
O11 C20 1.428(8) .
O9 C22 1.275(6) .
C5 C4 1.377(7) .
O10 C22 1.219(6) .
C22 C23 1.479(7) .
C20 C221 1.294(9) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O7 C24 O6 Tm1 2.9(9) . 3_667
O7 C24 O6 Tm1 179.2(4) . .
Tm1 O1 C3 C2 10.4(4) . .
Tm1 O1 C3 C4 -170.3(4) . .
Tm1 O5 C17 C18 -9.5(4) . .
Tm1 O5 C17 C16 171.3(4) . .
Tm1 O4 C18 C17 15.1(5) . .
Tm1 O4 C18 C13 -165.8(3) . .
Tm1 O2 C2 C3 -16.7(5) . .
Tm1 O2 C2 C7 162.7(3) . .
Tm1 O8 C24 O7 -179.2(4) . .
Tm1 O8 C24 O6 0.4(4) . .
Tm1 C24 O6 Tm1 -176.3(6) . 3_667
Tm1 O9 C22 O10 -52.0(9) . .
Tm1 O9 C22 C23 128.7(6) . .
Ni1 O7 C24 O8 177.4(3) 3_667 .
Ni1 O7 C24 O6 -2.2(6) 3_667 .
Ni1 O4 C18 C17 162.3(3) . .
Ni1 O4 C18 C13 -18.5(6) . .
Ni1 O2 C2 C3 -169.2(3) . .
Ni1 O2 C2 C7 10.3(5) . .
Ni1 N1 C8 C7 -4.0(7) . .
Ni1 N1 C9 C10 -27.7(7) . .
Ni1 N2 C12 C13 -2.3(7) . .
Ni1 N2 C11 C10 43.8(6) . .
Ni1 O11 C20 C221 133.4(9) . .
O1 C3 C4 C5 178.8(4) . .
O5 C17 C18 O4 -2.4(5) . .
O5 C17 C18 C13 178.4(3) . .
O5 C17 C16 C15 -179.4(4) . .
C17 C18 C13 C14 2.6(6) . .
C17 C18 C13 C12 -177.7(4) . .
O4 C18 C13 C14 -176.6(4) . .
O4 C18 C13 C12 3.1(7) . .
O2 C2 C3 O1 2.5(5) . .
O2 C2 C3 C4 -176.9(4) . .
O2 C2 C7 C8 -2.8(7) . .
O2 C2 C7 C6 178.4(4) . .
O8 C24 O6 Tm1 -176.7(4) . 3_667
O8 C24 O6 Tm1 -0.4(4) . .
C2 C3 C4 C5 -1.9(7) . .
N1 C8 C7 C2 -0.4(8) . .
N1 C8 C7 C6 178.4(5) . .
C18 C17 C16 C15 1.4(7) . .
C18 C13 C14 C15 -2.1(8) . .
C18 C13 C12 N2 8.2(8) . .
C8 N1 C9 C10 149.4(5) . .
C13 C14 C15 C16 1.1(9) . .
C3 C2 C7 C8 176.6(4) . .
C3 C2 C7 C6 -2.2(6) . .
C14 C13 C12 N2 -172.1(5) . .
C14 C15 C16 C17 -0.7(8) . .
C6 C5 C4 C3 -1.4(8) . .
C7 C2 C3 O1 -177.0(3) . .
C7 C2 C3 C4 3.6(6) . .
C7 C6 C5 C4 2.8(9) . .
C1 O1 C3 C2 -176.0(4) . .
C1 O1 C3 C4 3.4(6) . .
C16 C17 C18 O4 176.8(4) . .
C16 C17 C18 C13 -2.4(6) . .
C19 O5 C17 C18 170.7(4) . .
C19 O5 C17 C16 -8.5(6) . .
C12 N2 C11 C10 -138.2(5) . .
C12 C13 C14 C15 178.2(5) . .
C5 C6 C7 C2 -1.0(7) . .
C5 C6 C7 C8 -179.8(5) . .
O3 C10 C11 N2 50.2(7) . .
O3 C10 C9 N1 -62.4(6) . .
C11 N2 C12 C13 179.9(5) . .
C11 C10 C9 N1 66.9(7) . .
C9 N1 C8 C7 178.9(5) . .
C9 C10 C11 N2 -77.3(6) . .
