#------------------------------------------------------------------------------
#$Date: 2015-12-09 17:31:15 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171312 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/50/7055055.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_7055055
loop_
_publ_author_name
'Yao, Min-Xia'
'Lu, Xing-Yun'
'Zhu, Zhao-Xia'
'Deng, Xiao-Wei'
'Jing, Su'
_publ_section_title
;
 Synthesis, structures and magnetism of a series of dinuclear and
 one-dimensional Ni--Ln complexes: single-molecule magnetic behavior in
 one-dimensional nitrate-bridged Dy analogue
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              8356
_journal_paper_doi               10.1039/C5NJ01708D
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C22 H24 Dy N7 Ni O15'
_chemical_formula_weight         847.69
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-08-06 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.880(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.577(3)
_cell_length_b                   9.4531(12)
_cell_length_c                   15.866(2)
_cell_measurement_reflns_used    8190
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.55
_cell_volume                     2935.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8476
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         2.081
_exptl_absorpt_coefficient_mu    3.251
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2013'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_description       block-like
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 1931 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.005(6)
_refine_ls_extinction_coef       0.00487(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0354
_refine_ls_wR_factor_ref         0.0357
_reflns_Friedel_coverage         0.702
_reflns_friedel_fraction_full    0.707
_reflns_friedel_fraction_max     0.702
_reflns_number_gt                4790
_reflns_number_total             4915
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj01708d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7055053--7055057.cif.'
_cod_original_cell_volume        2935.9(6)
_cod_database_code               7055055
_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.
;
_shelx_estimated_absorpt_t_min   0.485
_shelx_estimated_absorpt_t_max   0.592
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 1.00207(2) 0.56184(2) 0.73746(2) 0.02626(7) Uani 1 1 d . .
Ni1 Ni 0.89533(2) 0.62627(5) 0.50736(3) 0.02735(11) Uani 1 1 d . .
C1 C 1.0057(2) 0.8344(4) 0.6174(3) 0.0334(9) Uani 1 1 d . .
C2 C 1.0664(2) 0.8630(5) 0.6955(3) 0.0406(10) Uani 1 1 d . .
C3 C 1.1030(3) 0.9859(6) 0.7030(5) 0.0574(14) Uani 1 1 d . .
H3 H 1.1435 1.0025 0.7551 0.069 Uiso 1 1 calc R U
C4 C 1.0781(3) 1.0844(5) 0.6311(6) 0.0684(19) Uani 1 1 d . .
H4 H 1.1020 1.1681 0.6358 0.082 Uiso 1 1 calc R U
C5 C 1.0198(4) 1.0601(5) 0.5547(5) 0.0619(17) Uani 1 1 d . .
H5 H 1.0043 1.1274 0.5076 0.074 Uiso 1 1 calc R U
C6 C 0.9819(3) 0.9348(4) 0.5448(4) 0.0440(11) Uani 1 1 d . .
C7 C 0.9161(3) 0.9249(5) 0.4663(4) 0.0452(12) Uani 1 1 d . .
H7 H 0.8997 1.0058 0.4303 0.054 Uiso 1 1 calc R U
C8 C 0.7949(3) 0.7939(7) 0.2881(3) 0.0625(15) Uani 1 1 d . .
H8A H 0.8167 0.8545 0.2593 0.075 Uiso 1 1 calc R U
H8B H 0.7460 0.8015 0.2517 0.075 Uiso 1 1 calc R U
C9 C 0.8154(3) 0.6454(6) 0.2821(3) 0.0514(13) Uani 1 1 d . .
H9A H 0.8042 0.6228 0.2177 0.062 Uiso 1 1 calc R U
H9B H 0.8646 0.6369 0.3166 0.062 Uiso 1 1 calc R U
C10 C 0.8095(2) 0.3744(5) 0.4229(3) 0.0401(10) Uani 1 1 d . .
H10 H 0.7735 0.3319 0.3737 0.048 Uiso 1 1 calc R U
C11 C 0.8409(2) 0.2931(4) 0.5083(3) 0.0350(9) Uani 1 1 d . .
C12 C 0.8148(3) 0.1560(6) 0.5065(4) 0.0502(13) Uani 1 1 d . .
H12 H 0.7783 0.1246 0.4530 0.060 Uiso 1 1 calc R U
C13 C 0.8419(3) 0.0684(5) 0.5816(5) 0.0563(15) Uani 1 1 d . .
H13 H 0.8238 -0.0216 0.5789 0.068 Uiso 1 1 calc R U
C14 C 0.8966(3) 0.1131(5) 0.6621(4) 0.0500(12) Uani 1 1 d . .
H14 H 0.9158 0.0528 0.7129 0.060 Uiso 1 1 calc R U
C15 C 0.9219(2) 0.2477(4) 0.6656(3) 0.0340(9) Uani 1 1 d . .
C16 C 0.8946(2) 0.3414(4) 0.5898(3) 0.0284(8) Uani 1 1 d . .
C17 C 1.1342(3) 0.7928(7) 0.8541(4) 0.0740(17) Uani 1 1 d . .
H17A H 1.1223 0.8825 0.8715 0.111 Uiso 1 1 calc R U
H17B H 1.1790 0.7987 0.8553 0.111 Uiso 1 1 calc R U
H17C H 1.1340 0.7215 0.8970 0.111 Uiso 1 1 calc R U
C18 C 1.0130(3) 0.2076(5) 0.8164(3) 0.0510(12) Uani 1 1 d . .
H18A H 1.0250 0.1256 0.7908 0.076 Uiso 1 1 calc R U
H18B H 0.9852 0.1797 0.8475 0.076 Uiso 1 1 calc R U
H18C H 1.0538 0.2525 0.8600 0.076 Uiso 1 1 calc R U
C19 C 0.7278(3) 0.7106(8) 0.6156(4) 0.0736(18) Uani 1 1 d . .
H19A H 0.7003 0.7924 0.5881 0.110 Uiso 1 1 calc R U
H19B H 0.7507 0.7232 0.6817 0.110 Uiso 1 1 calc R U
H19C H 0.6991 0.6284 0.6020 0.110 Uiso 1 1 calc R U
C20 C 0.7783(2) 0.6923(5) 0.5779(3) 0.0384(9) Uani 1 1 d . .
C21 C 0.6544(4) 0.1632(10) 0.5509(4) 0.097(3) Uani 1 1 d . .
H21A H 0.6966 0.1123 0.5813 0.145 Uiso 1 1 calc R U
H21B H 0.6245 0.1119 0.4969 0.145 Uiso 1 1 calc R U
H21C H 0.6331 0.1737 0.5928 0.145 Uiso 1 1 calc R U
C22 C 0.6679(3) 0.2992(10) 0.5240(5) 0.0784(19) Uani 1 1 d . .
N1 N 0.87896(18) 0.8159(4) 0.4425(2) 0.0418(9) Uani 1 1 d . .
N2 N 0.82658(16) 0.4986(4) 0.4088(2) 0.0355(8) Uani 1 1 d . .
N3 N 0.91023(19) 0.7404(4) 0.7799(2) 0.0404(8) Uani 1 1 d . .
N4 N 1.1271(2) 0.4404(4) 0.7470(3) 0.0442(10) Uani 1 1 d . .
N5 N 0.99179(17) 0.4744(4) 0.4406(2) 0.0304(7) Uani 1 1 d . .
N6 N 0.81781(19) 0.6788(4) 0.5506(2) 0.0391(8) Uani 1 1 d . .
N7 N 0.6786(5) 0.4032(10) 0.5000(8) 0.129(3) Uani 1 1 d . .
O1 O 1.08550(15) 0.7565(3) 0.7619(2) 0.0444(7) Uani 1 1 d . .
O2 O 0.97207(14) 0.7164(3) 0.61612(18) 0.0317(6) Uani 1 1 d . .
O3 O 0.81025(18) 0.8469(4) 0.3773(2) 0.0544(9) Uani 1 1 d . .
O4 O 0.78251(17) 0.5450(4) 0.3181(2) 0.0529(9) Uani 1 1 d . .
O5 O 0.92287(14) 0.4694(3) 0.60105(18) 0.0271(5) Uani 1 1 d . .
O6 O 0.97523(16) 0.3059(3) 0.74230(18) 0.0382(7) Uani 1 1 d . .
O7 O 0.86783(19) 0.8150(4) 0.7909(2) 0.0628(10) Uani 1 1 d . .
O8 O 0.96669(17) 0.7877(3) 0.7890(2) 0.0444(7) Uani 1 1 d . .
O9 O 0.89820(16) 0.6109(3) 0.7566(2) 0.0394(6) Uani 1 1 d . .
O10 O 1.1810(2) 0.3941(6) 0.7528(3) 0.0785(13) Uani 1 1 d . .
O11 O 1.07925(18) 0.4727(4) 0.6700(2) 0.0486(8) Uani 1 1 d . .
O12 O 1.11509(18) 0.4588(4) 0.8177(2) 0.0494(8) Uani 1 1 d . .
O13 O 0.97140(17) 0.5932(3) 0.4542(2) 0.0369(7) Uani 1 1 d . .
O14 O 0.9760(2) 0.3661(3) 0.4660(2) 0.0496(8) Uani 1 1 d . .
O15 O 1.03065(14) 0.5250(3) 0.89745(19) 0.0369(6) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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
O2 Dy1 O5 67.27(9) . .
O2 Dy1 O15 148.23(10) . .
O5 Dy1 O15 135.16(10) . .
O2 Dy1 O9 91.95(11) . .
O5 Dy1 O9 80.22(10) . .
O15 Dy1 O9 74.50(10) . .
O2 Dy1 O12 124.36(11) . .
O5 Dy1 O12 121.80(11) . .
O15 Dy1 O12 68.21(10) . .
O9 Dy1 O12 141.85(11) . .
O2 Dy1 O11 81.77(11) . .
O5 Dy1 O11 80.32(10) . .
O15 Dy1 O11 119.57(11) . .
O9 Dy1 O11 160.49(11) . .
O12 Dy1 O11 51.74(11) . .
O2 Dy1 O1 65.67(10) . .
O5 Dy1 O1 129.22(10) . .
O15 Dy1 O1 95.53(10) . .
O9 Dy1 O1 118.97(11) . .
O12 Dy1 O1 73.38(11) . .
O11 Dy1 O1 75.23(12) . .
O2 Dy1 O6 131.23(9) . .
O5 Dy1 O6 64.48(9) . .
O15 Dy1 O6 77.53(10) . .
O9 Dy1 O6 86.73(11) . .
O12 Dy1 O6 77.87(11) . .
O11 Dy1 O6 83.71(11) . .
O1 Dy1 O6 150.93(10) . .
O2 Dy1 O8 73.36(10) . .
O5 Dy1 O8 114.99(10) . .
O15 Dy1 O8 75.82(10) . .
O9 Dy1 O8 51.39(11) . .
O12 Dy1 O8 123.00(11) . .
O11 Dy1 O8 141.27(12) . .
O1 Dy1 O8 67.67(10) . .
O6 Dy1 O8 134.94(10) . .
O2 Dy1 Ni1 33.83(6) . .
O5 Dy1 Ni1 33.76(6) . .
O15 Dy1 Ni1 156.13(7) . .
O9 Dy1 Ni1 81.85(8) . .
O12 Dy1 Ni1 134.46(8) . .
O11 Dy1 Ni1 82.74(8) . .
O1 Dy1 Ni1 98.71(7) . .
O6 Dy1 Ni1 98.24(6) . .
O8 Dy1 Ni1 92.01(7) . .
O5 Ni1 O2 78.28(10) . .
O5 Ni1 N1 165.19(14) . .
O2 Ni1 N1 88.03(14) . .
O5 Ni1 N2 91.37(13) . .
O2 Ni1 N2 168.75(13) . .
N1 Ni1 N2 102.67(16) . .
O5 Ni1 N6 87.78(13) . .
O2 Ni1 N6 95.75(13) . .
N1 Ni1 N6 87.98(14) . .
N2 Ni1 N6 88.19(14) . .
O5 Ni1 O13 98.37(11) . .
O2 Ni1 O13 84.83(12) . .
N1 Ni1 O13 85.88(13) . .
N2 Ni1 O13 92.40(13) . .
N6 Ni1 O13 173.81(13) . .
O5 Ni1 Dy1 39.46(7) . .
O2 Ni1 Dy1 39.22(7) . .
N1 Ni1 Dy1 126.18(11) . .
N2 Ni1 Dy1 130.79(11) . .
N6 Ni1 Dy1 88.00(10) . .
O13 Ni1 Dy1 96.25(9) . .
O2 C1 C2 118.6(4) . .
O2 C1 C6 123.0(4) . .
C2 C1 C6 118.4(4) . .
C3 C2 O1 124.6(5) . .
C3 C2 C1 121.8(5) . .
O1 C2 C1 113.6(4) . .
C2 C3 C4 118.8(5) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 120.9(5) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 121.3(6) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C1 118.6(5) . .
C5 C6 C7 117.6(5) . .
C1 C6 C7 123.2(4) . .
N1 C7 C6 125.5(4) . .
N1 C7 H7 117.3 . .
C6 C7 H7 117.3 . .
O3 C8 C9 116.8(4) . .
O3 C8 H8A 108.1 . .
C9 C8 H8A 108.1 . .
O3 C8 H8B 108.1 . .
C9 C8 H8B 108.1 . .
H8A C8 H8B 107.3 . .
O4 C9 C8 112.7(4) . .
O4 C9 H9A 109.0 . .
C8 C9 H9A 109.0 . .
O4 C9 H9B 109.0 . .
C8 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
N2 C10 C11 126.4(4) . .
N2 C10 H10 116.8 . .
C11 C10 H10 116.8 . .
C16 C11 C12 119.2(4) . .
C16 C11 C10 124.6(4) . .
C12 C11 C10 116.2(4) . .
C13 C12 C11 121.3(5) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C12 C13 C14 120.3(4) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 119.1(5) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 O6 124.7(4) . .
C14 C15 C16 122.1(4) . .
O6 C15 C16 113.2(3) . .
O5 C16 C11 125.0(3) . .
O5 C16 C15 117.0(3) . .
C11 C16 C15 118.0(4) . .
O1 C17 H17A 109.5 . .
O1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O6 C18 H18A 109.5 . .
O6 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O6 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C20 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N6 C20 C19 178.7(5) . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N7 C22 C21 177.3(10) . .
C7 N1 O3 112.4(4) . .
C7 N1 Ni1 128.2(3) . .
O3 N1 Ni1 116.9(3) . .
C10 N2 O4 110.0(3) . .
C10 N2 Ni1 125.5(3) . .
O4 N2 Ni1 123.8(3) . .
O7 N3 O8 121.9(4) . .
O7 N3 O9 121.5(4) . .
O8 N3 O9 116.6(4) . .
O10 N4 O11 122.1(4) . .
O10 N4 O12 122.1(5) . .
O11 N4 O12 115.9(4) . .
O14 N5 O13 122.3(4) . .
O14 N5 O15 121.6(4) . 2_564
O13 N5 O15 116.2(3) . 2_564
C20 N6 Ni1 172.3(4) . .
C2 O1 C17 117.1(4) . .
C2 O1 Dy1 117.0(2) . .
C17 O1 Dy1 120.5(3) . .
C1 O2 Ni1 128.1(2) . .
C1 O2 Dy1 124.5(2) . .
Ni1 O2 Dy1 106.95(11) . .
C8 O3 N1 112.7(3) . .
N2 O4 C9 111.9(3) . .
C16 O5 Ni1 126.6(2) . .
C16 O5 Dy1 126.2(2) . .
Ni1 O5 Dy1 106.78(11) . .
C15 O6 C18 115.7(3) . .
C15 O6 Dy1 118.3(2) . .
C18 O6 Dy1 126.0(3) . .
N3 O8 Dy1 94.2(2) . .
N3 O9 Dy1 97.7(2) . .
N4 O11 Dy1 95.1(3) . .
N4 O12 Dy1 97.2(3) . .
N5 O13 Ni1 125.1(3) . .
N5 O15 Dy1 129.4(2) 2_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.283(3) .
Dy1 O5 2.293(3) .
Dy1 O15 2.372(3) .
Dy1 O9 2.429(3) .
Dy1 O12 2.430(3) .
Dy1 O11 2.476(3) .
Dy1 O1 2.488(3) .
Dy1 O6 2.497(3) .
Dy1 O8 2.517(3) .
Dy1 Ni1 3.4538(6) .
Ni1 O5 2.005(3) .
Ni1 O2 2.010(3) .
Ni1 N1 2.023(4) .
Ni1 N2 2.037(4) .
Ni1 N6 2.117(4) .
Ni1 O13 2.161(3) .
C1 O2 1.326(5) .
C1 C2 1.399(6) .
C1 C6 1.412(6) .
C2 C3 1.381(7) .
C2 O1 1.389(6) .
C3 C4 1.393(9) .
C3 H3 0.9300 .
C4 C5 1.350(10) .
C4 H4 0.9300 .
C5 C6 1.410(7) .
C5 H5 0.9300 .
C6 C7 1.446(8) .
C7 N1 1.262(6) .
C7 H7 0.9300 .
C8 O3 1.403(6) .
C8 C9 1.488(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O4 1.440(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.278(7) .
C10 C11 1.454(6) .
C10 H10 0.9300 .
C11 C16 1.401(6) .
C11 C12 1.408(6) .
C12 C13 1.365(8) .
C12 H12 0.9300 .
C13 C14 1.391(8) .
C13 H13 0.9300 .
C14 C15 1.377(6) .
C14 H14 0.9300 .
C15 O6 1.389(5) .
C15 C16 1.408(6) .
C16 O5 1.332(4) .
C17 O1 1.438(6) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 O6 1.450(5) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.457(6) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 N6 1.115(5) .
C21 C22 1.423(11) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 N7 1.113(11) .
N1 O3 1.436(5) .
N2 O4 1.420(5) .
N3 O7 1.224(5) .
N3 O8 1.248(5) .
N3 O9 1.274(5) .
N4 O10 1.209(5) .
N4 O11 1.261(6) .
N4 O12 1.265(5) .
N5 O14 1.202(5) .
N5 O13 1.257(5) .
N5 O15 1.286(4) 2_564
O15 N5 1.286(4) 2_565
