#------------------------------------------------------------------------------
#$Date: 2019-09-20 03:43:04 +0300 (Fri, 20 Sep 2019) $
#$Revision: 218560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/39/7233976.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_7233976
loop_
_publ_author_name
'Yue, Qi'
'Wang, Yuan-Yuan'
'Hu, Xiao-Lu'
'Guo, Wei-Xiao'
'Gao, En-Qing'
_publ_section_title
;
 Eight coordination compounds assembled from unexplored semi-rigid
 ether-based unsymmetrical tetracarboxylate and various dipyridyl ligands:
 structural variation, magnetic and photoluminescence properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01128E
_journal_year                    2019
_chemical_formula_sum            'C40 H36 N4 Ni2 O12'
_chemical_formula_weight         882.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-07-16 deposited with the CCDC.    2019-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                100.686(2)
_cell_angle_beta                 100.863(2)
_cell_angle_gamma                102.414(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3220(6)
_cell_length_b                   11.3221(6)
_cell_length_c                   19.1686(10)
_cell_measurement_reflns_used    5770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.41
_cell_volume                     2088.1(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26368
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.959
_exptl_absorpt_coefficient_mu    0.967
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8082
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0383
_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)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6205
_reflns_number_total             8082
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01128e2.cif
_cod_data_source_block           8
_cod_database_code               7233976
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni1 Ni 0.24824(3) -0.39779(3) 0.17318(2) 0.02516(10) Uani 1 1 d . .
Ni2 Ni 0.91031(3) 0.90266(3) 0.28256(2) 0.02894(10) Uani 1 1 d . .
O1 O 0.31636(17) -0.20817(14) 0.21204(9) 0.0298(4) Uani 1 1 d . .
O2 O 0.2579(2) -0.14300(17) 0.11028(10) 0.0463(5) Uani 1 1 d . .
O3 O 0.07828(17) -0.11148(15) 0.23410(10) 0.0336(4) Uani 1 1 d . .
O4 O 0.07540(18) 0.05542(16) 0.31175(11) 0.0414(5) Uani 1 1 d . .
O5 O 0.65262(19) 0.25575(16) 0.24682(11) 0.0430(5) Uani 1 1 d . .
O6 O 0.8089(2) 0.4806(2) 0.16413(11) 0.0516(5) Uani 1 1 d . .
O7 O 0.59489(19) 0.45998(19) 0.17442(11) 0.0496(5) Uani 1 1 d . .
O8 O 0.80399(18) 0.72030(16) 0.26107(10) 0.0368(4) Uani 1 1 d . .
O9 O 0.97229(18) 0.78981(16) 0.35849(10) 0.0391(4) Uani 1 1 d . .
O10 O 0.1605(2) -0.38037(19) 0.06993(11) 0.0427(5) Uani 1 1 d D .
H10B H 0.195(4) -0.420(3) 0.0397(19) 0.109(17) Uiso 1 1 d D .
O11 O 0.0719(2) -0.37320(19) 0.20614(12) 0.0413(5) Uani 1 1 d D .
H11A H -0.008(2) -0.416(2) 0.1996(18) 0.065(11) Uiso 1 1 d D .
H11B H 0.072(3) -0.2989(15) 0.2157(16) 0.046(9) Uiso 1 1 d D .
O12 O 0.4316(2) -0.3942(2) 0.13964(13) 0.0469(5) Uani 1 1 d D .
H12A H 0.411(5) -0.403(4) 0.0951(11) 0.14(2) Uiso 1 1 d D .
H12B H 0.487(3) -0.435(3) 0.1497(17) 0.063(11) Uiso 1 1 d D .
N1 N 0.1754(2) -0.58868(18) 0.13432(11) 0.0307(5) Uani 1 1 d . .
N2 N 0.3324(2) -0.41710(19) 0.27709(11) 0.0329(5) Uani 1 1 d . .
N3 N 0.8083(2) 0.9394(2) 0.18989(13) 0.0418(6) Uani 1 1 d . .
N4 N 0.7929(2) 0.9646(2) 0.34801(13) 0.0383(5) Uani 1 1 d . .
C1 C 0.3011(2) -0.1257(2) 0.17717(14) 0.0269(5) Uani 1 1 d . .
C2 C 0.3481(2) 0.0071(2) 0.22094(13) 0.0262(5) Uani 1 1 d . .
C3 C 0.2740(2) 0.0644(2) 0.26467(14) 0.0283(5) Uani 1 1 d . .
C4 C 0.1366(3) -0.0014(2) 0.27078(14) 0.0316(6) Uani 1 1 d . .
C5 C 0.3281(3) 0.1886(2) 0.30153(15) 0.0368(6) Uani 1 1 d . .
H5A H 0.2783 0.2275 0.3298 0.044 Uiso 1 1 calc R U
C6 C 0.4540(3) 0.2559(2) 0.29725(16) 0.0373(6) Uani 1 1 d . .
H6A H 0.4890 0.3388 0.3223 0.045 Uiso 1 1 calc R U
C7 C 0.5265(2) 0.1973(2) 0.25506(14) 0.0312(6) Uani 1 1 d . .
C8 C 0.4733(3) 0.0751(2) 0.21637(14) 0.0311(6) Uani 1 1 d . .
H8A H 0.5224 0.0380 0.1868 0.037 Uiso 1 1 calc R U
C9 C 0.7294(3) 0.3617(2) 0.30084(16) 0.0376(6) Uani 1 1 d . .
C10 C 0.7640(2) 0.4730(2) 0.27939(14) 0.0289(6) Uani 1 1 d . .
C11 C 0.7183(3) 0.4734(2) 0.19933(15) 0.0344(6) Uani 1 1 d . .
C12 C 0.8450(2) 0.5773(2) 0.33346(14) 0.0314(6) Uani 1 1 d . .
C13 C 0.8772(3) 0.7025(2) 0.31676(14) 0.0300(6) Uani 1 1 d . .
C14 C 0.8890(3) 0.5679(3) 0.40459(16) 0.0476(8) Uani 1 1 d . .
H14A H 0.9435 0.6377 0.4398 0.057 Uiso 1 1 calc R U
C15 C 0.8527(3) 0.4557(3) 0.42382(19) 0.0622(10) Uani 1 1 d . .
H15A H 0.8818 0.4501 0.4718 0.075 Uiso 1 1 calc R U
C16 C 0.7727(3) 0.3518(3) 0.37104(19) 0.0560(9) Uani 1 1 d . .
H16A H 0.7484 0.2756 0.3832 0.067 Uiso 1 1 calc R U
C17 C 0.2552(3) -0.6655(2) 0.14403(15) 0.0396(7) Uani 1 1 d . .
H17A H 0.3440 -0.6323 0.1725 0.047 Uiso 1 1 calc R U
C18 C 0.0487(3) -0.6396(2) 0.09270(15) 0.0398(7) Uani 1 1 d . .
H18A H -0.0090 -0.5881 0.0852 0.048 Uiso 1 1 calc R U
C19 C 0.2125(3) -0.7914(2) 0.11402(15) 0.0410(7) Uani 1 1 d . .
H19A H 0.2723 -0.8409 0.1224 0.049 Uiso 1 1 calc R U
C20 C 0.0001(3) -0.7646(2) 0.06057(16) 0.0454(7) Uani 1 1 d . .
H20A H -0.0880 -0.7956 0.0312 0.055 Uiso 1 1 calc R U
C21 C 0.0827(3) -0.8446(2) 0.07195(15) 0.0368(6) Uani 1 1 d . .
C22 C 0.0316(3) -0.9825(2) 0.03964(15) 0.0486(8) Uani 1 1 d . .
H22A H 0.1076 -1.0199 0.0485 0.058 Uiso 1 1 calc R U
H22B H -0.0349 -1.0174 0.0649 0.058 Uiso 1 1 calc R U
C23 C 0.4644(3) -0.3743(3) 0.30957(15) 0.0420(7) Uani 1 1 d . .
H23A H 0.5235 -0.3397 0.2833 0.050 Uiso 1 1 calc R U
C24 C 0.2516(3) -0.4695(3) 0.31565(17) 0.0533(8) Uani 1 1 d . .
H24A H 0.1591 -0.5024 0.2938 0.064 Uiso 1 1 calc R U
C25 C 0.5179(3) -0.3786(3) 0.38001(16) 0.0545(9) Uani 1 1 d . .
H25A H 0.6112 -0.3471 0.4000 0.065 Uiso 1 1 calc R U
C26 C 0.2991(4) -0.4772(3) 0.38638(17) 0.0615(9) Uani 1 1 d . .
H26A H 0.2390 -0.5154 0.4110 0.074 Uiso 1 1 calc R U
C27 C 0.4361(4) -0.4283(3) 0.42097(15) 0.0493(8) Uani 1 1 d . .
C28 C 0.4906(4) -0.4367(3) 0.49802(16) 0.0658(10) Uani 1 1 d . .
H28A H 0.5776 -0.3754 0.5185 0.079 Uiso 1 1 calc R U
H28B H 0.4279 -0.4170 0.5275 0.079 Uiso 1 1 calc R U
C29 C 0.7315(4) 0.8457(4) 0.1357(2) 0.0694(10) Uani 1 1 d . .
H29A H 0.7291 0.7650 0.1404 0.083 Uiso 1 1 calc R U
C30 C 0.8114(4) 1.0546(3) 0.18150(19) 0.0576(9) Uani 1 1 d . .
H30A H 0.8657 1.1221 0.2185 0.069 Uiso 1 1 calc R U
C31 C 0.6550(4) 0.8615(5) 0.0727(2) 0.0927(15) Uani 1 1 d . .
H31A H 0.6025 0.7924 0.0363 0.111 Uiso 1 1 calc R U
C32 C 0.7366(4) 1.0767(5) 0.1198(3) 0.0801(14) Uani 1 1 d . .
H32A H 0.7404 1.1580 0.1161 0.096 Uiso 1 1 calc R U
C33 C 0.6561(4) 0.9785(6) 0.0635(3) 0.0860(16) Uani 1 1 d . .
C34 C 0.5695(4) 0.9993(6) -0.0035(3) 0.127(2) Uani 1 1 d . .
H34A H 0.6132 1.0780 -0.0125 0.152 Uiso 1 1 calc R U
H34B H 0.5642 0.9339 -0.0453 0.152 Uiso 1 1 calc R U
C35 C 0.6582(3) 0.9346(3) 0.32530(18) 0.0497(8) Uani 1 1 d . .
H35A H 0.6189 0.8916 0.2770 0.060 Uiso 1 1 calc R U
C36 C 0.8458(4) 1.0285(3) 0.41695(19) 0.0607(9) Uani 1 1 d . .
H36A H 0.9403 1.0522 0.4341 0.073 Uiso 1 1 calc R U
C37 C 0.5740(4) 0.9637(4) 0.3692(2) 0.0681(11) Uani 1 1 d . .
H37A H 0.4799 0.9391 0.3503 0.082 Uiso 1 1 calc R U
C38 C 0.7668(5) 1.0612(4) 0.4641(2) 0.0774(12) Uani 1 1 d . .
H38A H 0.8077 1.1053 0.5121 0.093 Uiso 1 1 calc R U
C39 C 0.6251(4) 1.0276(4) 0.4393(2) 0.0693(12) Uani 1 1 d . .
C40 C 0.5330(5) 1.0582(4) 0.4890(3) 0.0955(16) Uani 1 1 d . .
H40A H 0.4629 1.0907 0.4639 0.115 Uiso 1 1 calc R U
H40B H 0.5860 1.1214 0.5324 0.115 Uiso 1 1 calc R U
H10A H 0.190(4) -0.3042(18) 0.071(2) 0.125(19) Uiso 1 1 d 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'
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'
H H 0.0000 0.0000 '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
O1 Ni1 N1 178.75(8) . .
O1 Ni1 O10 92.00(7) . .
N1 Ni1 O10 87.79(8) . .
O1 Ni1 N2 88.55(7) . .
N1 Ni1 N2 91.64(8) . .
O10 Ni1 N2 178.82(9) . .
O1 Ni1 O11 83.74(8) . .
N1 Ni1 O11 95.02(8) . .
O10 Ni1 O11 88.79(9) . .
N2 Ni1 O11 90.24(9) . .
O1 Ni1 O12 88.29(8) . .
N1 Ni1 O12 92.93(9) . .
O10 Ni1 O12 88.32(9) . .
N2 Ni1 O12 92.75(9) . .
O11 Ni1 O12 171.43(8) . .
N4 Ni2 O8 94.23(8) . .
N4 Ni2 N3 95.74(9) . .
O8 Ni2 N3 96.00(9) . .
N4 Ni2 O4 99.74(8) . 1_665
O8 Ni2 O4 158.70(7) . 1_665
N3 Ni2 O4 98.49(9) . 1_665
N4 Ni2 O3 162.34(9) . 1_665
O8 Ni2 O3 101.67(7) . 1_665
N3 Ni2 O3 90.23(8) . 1_665
O4 Ni2 O3 62.88(7) 1_665 1_665
N4 Ni2 O9 89.81(8) . .
O8 Ni2 O9 61.77(7) . .
N3 Ni2 O9 157.49(9) . .
O4 Ni2 O9 102.04(7) 1_665 .
O3 Ni2 O9 90.98(7) 1_665 .
N4 Ni2 C4 131.11(9) . 1_665
O8 Ni2 C4 131.57(8) . 1_665
N3 Ni2 C4 95.27(9) . 1_665
O4 Ni2 C4 31.45(7) 1_665 1_665
O3 Ni2 C4 31.42(7) 1_665 1_665
O9 Ni2 C4 97.43(8) . 1_665
N4 Ni2 C13 92.52(8) . .
O8 Ni2 C13 31.02(7) . .
N3 Ni2 C13 126.93(10) . .
O4 Ni2 C13 131.45(8) 1_665 .
O3 Ni2 C13 97.15(7) 1_665 .
O9 Ni2 C13 30.75(7) . .
C4 Ni2 C13 117.29(8) 1_665 .
C1 O1 Ni1 127.35(16) . .
C4 O3 Ni2 86.98(14) . 1_445
C4 O4 Ni2 90.65(15) . 1_445
C7 O5 C9 117.5(2) . .
C13 O8 Ni2 92.40(15) . .
C13 O9 Ni2 85.44(15) . .
Ni1 O10 H10B 107(3) . .
Ni1 O10 H10A 104(3) . .
H10B O10 H10A 107(3) . .
Ni1 O11 H11A 136(2) . .
Ni1 O11 H11B 111.3(19) . .
H11A O11 H11B 109(2) . .
Ni1 O12 H12A 106(3) . .
Ni1 O12 H12B 128(2) . .
H12A O12 H12B 109(3) . .
C17 N1 C18 116.8(2) . .
C17 N1 Ni1 121.93(17) . .
C18 N1 Ni1 121.00(16) . .
C23 N2 C24 116.6(2) . .
C23 N2 Ni1 123.32(19) . .
C24 N2 Ni1 120.00(19) . .
C29 N3 C30 117.2(3) . .
C29 N3 Ni2 119.3(2) . .
C30 N3 Ni2 123.4(2) . .
C35 N4 C36 116.7(3) . .
C35 N4 Ni2 121.0(2) . .
C36 N4 Ni2 122.1(2) . .
O2 C1 O1 126.4(2) . .
O2 C1 C2 117.0(2) . .
O1 C1 C2 116.4(2) . .
C8 C2 C3 119.1(2) . .
C8 C2 C1 116.3(2) . .
C3 C2 C1 124.6(2) . .
C5 C3 C2 118.9(2) . .
C5 C3 C4 118.7(2) . .
C2 C3 C4 122.4(2) . .
O4 C4 O3 119.5(2) . .
O4 C4 C3 119.3(2) . .
O3 C4 C3 121.2(2) . .
O4 C4 Ni2 57.89(13) . 1_445
O3 C4 Ni2 61.59(13) . 1_445
C3 C4 Ni2 176.84(18) . 1_445
C6 C5 C3 121.7(2) . .
C6 C5 H5A 119.2 . .
C3 C5 H5A 119.2 . .
C7 C6 C5 118.6(2) . .
C7 C6 H6A 120.7 . .
C5 C6 H6A 120.7 . .
C6 C7 O5 123.3(2) . .
C6 C7 C8 120.8(2) . .
O5 C7 C8 115.9(2) . .
C7 C8 C2 120.9(2) . .
C7 C8 H8A 119.6 . .
C2 C8 H8A 119.6 . .
C16 C9 C10 122.6(3) . .
C16 C9 O5 119.7(2) . .
C10 C9 O5 117.6(2) . .
C9 C10 C12 117.0(2) . .
C9 C10 C11 118.9(2) . .
C12 C10 C11 124.0(2) . .
O7 C11 O6 126.4(3) . .
O7 C11 C10 117.3(2) . .
O6 C11 C10 116.1(2) . .
C14 C12 C10 120.6(2) . .
C14 C12 C13 118.6(2) . .
C10 C12 C13 120.6(2) . .
O9 C13 O8 120.4(2) . .
O9 C13 C12 120.8(2) . .
O8 C13 C12 118.8(2) . .
O9 C13 Ni2 63.81(13) . .
O8 C13 Ni2 56.58(12) . .
C12 C13 Ni2 175.10(19) . .
C15 C14 C12 120.7(3) . .
C15 C14 H14A 119.7 . .
C12 C14 H14A 119.7 . .
C14 C15 C16 119.4(3) . .
C14 C15 H15A 120.3 . .
C16 C15 H15A 120.3 . .
C9 C16 C15 119.7(3) . .
C9 C16 H16A 120.2 . .
C15 C16 H16A 120.2 . .
N1 C17 C19 123.1(2) . .
N1 C17 H17A 118.5 . .
C19 C17 H17A 118.5 . .
N1 C18 C20 123.0(2) . .
N1 C18 H18A 118.5 . .
C20 C18 H18A 118.5 . .
C21 C19 C17 120.5(2) . .
C21 C19 H19A 119.7 . .
C17 C19 H19A 119.7 . .
C18 C20 C21 120.0(3) . .
C18 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C19 C21 C20 116.6(2) . .
C19 C21 C22 121.9(2) . .
C20 C21 C22 121.5(2) . .
C22 C22 C21 114.6(3) 2_535 .
C22 C22 H22A 108.6 2_535 .
C21 C22 H22A 108.6 . .
C22 C22 H22B 108.6 2_535 .
C21 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
N2 C23 C25 123.2(3) . .
N2 C23 H23A 118.4 . .
C25 C23 H23A 118.4 . .
N2 C24 C26 122.9(3) . .
N2 C24 H24A 118.5 . .
C26 C24 H24A 118.5 . .
C27 C25 C23 120.9(3) . .
C27 C25 H25A 119.5 . .
C23 C25 H25A 119.5 . .
C24 C26 C27 120.2(3) . .
C24 C26 H26A 119.9 . .
C27 C26 H26A 119.9 . .
C25 C27 C26 116.0(3) . .
C25 C27 C28 122.7(3) . .
C26 C27 C28 121.2(3) . .
C28 C28 C27 112.6(3) 2_646 .
C28 C28 H28A 109.1 2_646 .
C27 C28 H28A 109.1 . .
C28 C28 H28B 109.1 2_646 .
C27 C28 H28B 109.1 . .
H28A C28 H28B 107.8 . .
N3 C29 C31 123.4(4) . .
N3 C29 H29A 118.3 . .
C31 C29 H29A 118.3 . .
N3 C30 C32 122.2(4) . .
N3 C30 H30A 118.9 . .
C32 C30 H30A 118.9 . .
C33 C31 C29 120.1(4) . .
C33 C31 H31A 119.9 . .
C29 C31 H31A 119.9 . .
C30 C32 C33 120.4(4) . .
C30 C32 H32A 119.8 . .
C33 C32 H32A 119.8 . .
C31 C33 C32 116.7(4) . .
C31 C33 C34 121.5(5) . .
C32 C33 C34 121.7(5) . .
C34 C34 C33 113.0(4) 2_675 .
C34 C34 H34A 109.0 2_675 .
C33 C34 H34A 109.0 . .
C34 C34 H34B 109.0 2_675 .
C33 C34 H34B 109.0 . .
H34A C34 H34B 107.8 . .
N4 C35 C37 123.4(3) . .
N4 C35 H35A 118.3 . .
C37 C35 H35A 118.3 . .
N4 C36 C38 122.9(3) . .
N4 C36 H36A 118.5 . .
C38 C36 H36A 118.5 . .
C39 C37 C35 121.0(4) . .
C39 C37 H37A 119.5 . .
C35 C37 H37A 119.5 . .
C36 C38 C39 119.4(4) . .
C36 C38 H38A 120.3 . .
C39 C38 H38A 120.3 . .
C37 C39 C38 116.6(3) . .
C37 C39 C40 121.6(4) . .
C38 C39 C40 121.8(4) . .
C39 C40 C40 109.8(4) . 2_676
C39 C40 H40A 109.7 . .
C40 C40 H40A 109.7 2_676 .
C39 C40 H40B 109.7 . .
C40 C40 H40B 109.7 2_676 .
H40A C40 H40B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.0540(16) .
Ni1 N1 2.070(2) .
Ni1 O10 2.0789(19) .
Ni1 N2 2.088(2) .
Ni1 O11 2.0921(19) .
Ni1 O12 2.105(2) .
Ni2 N4 2.036(2) .
Ni2 O8 2.0438(17) .
Ni2 N3 2.048(2) .
Ni2 O4 2.0550(18) 1_665
Ni2 O3 2.1368(16) 1_665
Ni2 O9 2.2023(18) .
Ni2 C4 2.426(3) 1_665
Ni2 C13 2.447(3) .
O1 C1 1.265(3) .
O2 C1 1.239(3) .
O3 C4 1.266(3) .
O3 Ni2 2.1368(16) 1_445
O4 C4 1.266(3) .
O4 Ni2 2.0550(18) 1_445
O5 C7 1.380(3) .
O5 C9 1.400(3) .
O6 C11 1.250(3) .
O7 C11 1.239(3) .
O8 C13 1.262(3) .
O9 C13 1.255(3) .
O10 H10B 0.843(18) .
O10 H10A 0.845(18) .
O11 H11A 0.839(17) .
O11 H11B 0.826(16) .
O12 H12A 0.823(18) .
O12 H12B 0.830(17) .
N1 C17 1.335(3) .
N1 C18 1.338(3) .
N2 C23 1.328(3) .
N2 C24 1.332(4) .
N3 C29 1.324(4) .
N3 C30 1.338(4) .
N4 C35 1.323(4) .
N4 C36 1.331(4) .
C1 C2 1.505(3) .
C2 C8 1.382(3) .
C2 C3 1.401(3) .
C3 C5 1.390(3) .
C3 C4 1.491(3) .
C4 Ni2 2.426(3) 1_445
C5 C6 1.383(4) .
C5 H5A 0.9300 .
C6 C7 1.377(4) .
C6 H6A 0.9300 .
C7 C8 1.380(3) .
C8 H8A 0.9300 .
C9 C16 1.369(4) .
C9 C10 1.392(3) .
C10 C12 1.401(3) .
C10 C11 1.519(4) .
C12 C14 1.385(4) .
C12 C13 1.492(3) .
C14 C15 1.382(4) .
C14 H14A 0.9300 .
C15 C16 1.384(4) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C19 1.373(4) .
C17 H17A 0.9300 .
C18 C20 1.374(4) .
C18 H18A 0.9300 .
C19 C21 1.369(4) .
C19 H19A 0.9300 .
C20 C21 1.389(4) .
C20 H20A 0.9300 .
C21 C22 1.505(4) .
C22 C22 1.478(5) 2_535
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C25 1.373(4) .
C23 H23A 0.9300 .
C24 C26 1.378(4) .
C24 H24A 0.9300 .
C25 C27 1.362(4) .
C25 H25A 0.9300 .
C26 C27 1.386(5) .
C26 H26A 0.9300 .
C27 C28 1.506(4) .
C28 C28 1.500(6) 2_646
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C31 1.378(5) .
C29 H29A 0.9300 .
C30 C32 1.380(5) .
C30 H30A 0.9300 .
C31 C33 1.366(6) .
C31 H31A 0.9300 .
C32 C33 1.382(6) .
C32 H32A 0.9300 .
C33 C34 1.508(5) .
C34 C34 1.468(7) 2_675
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C37 1.367(4) .
C35 H35A 0.9300 .
C36 C38 1.380(5) .
C36 H36A 0.9300 .
C37 C39 1.348(5) .
C37 H37A 0.9300 .
C38 C39 1.393(6) .
C38 H38A 0.9300 .
C39 C40 1.514(4) .
C40 C40 1.518(7) 2_676
C40 H40A 0.9700 .
C40 H40B 0.9700 .
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
Ni1 O1 C1 O2 -10.3(4) . .
Ni1 O1 C1 C2 173.66(15) . .
O2 C1 C2 C8 -75.5(3) . .
O1 C1 C2 C8 100.9(3) . .
O2 C1 C2 C3 104.2(3) . .
O1 C1 C2 C3 -79.4(3) . .
C8 C2 C3 C5 0.7(4) . .
C1 C2 C3 C5 -179.0(2) . .
C8 C2 C3 C4 178.2(2) . .
C1 C2 C3 C4 -1.5(4) . .
Ni2 O4 C4 O3 0.6(2) 1_445 .
Ni2 O4 C4 C3 178.4(2) 1_445 .
Ni2 O3 C4 O4 -0.5(2) 1_445 .
Ni2 O3 C4 C3 -178.4(2) 1_445 .
C5 C3 C4 O4 -3.1(4) . .
C2 C3 C4 O4 179.4(2) . .
C5 C3 C4 O3 174.7(2) . .
C2 C3 C4 O3 -2.8(4) . .
C2 C3 C5 C6 -1.3(4) . .
C4 C3 C5 C6 -178.9(2) . .
C3 C5 C6 C7 0.2(4) . .
C5 C6 C7 O5 179.8(2) . .
C5 C6 C7 C8 1.6(4) . .
C9 O5 C7 C6 22.0(4) . .
C9 O5 C7 C8 -159.8(2) . .
C6 C7 C8 C2 -2.2(4) . .
O5 C7 C8 C2 179.5(2) . .
C3 C2 C8 C7 1.0(4) . .
C1 C2 C8 C7 -179.3(2) . .
C7 O5 C9 C16 63.3(3) . .
C7 O5 C9 C10 -119.7(3) . .
C16 C9 C10 C12 -0.8(4) . .
O5 C9 C10 C12 -177.7(2) . .
C16 C9 C10 C11 176.4(3) . .
O5 C9 C10 C11 -0.6(3) . .
C9 C10 C11 O7 70.7(3) . .
C12 C10 C11 O7 -112.3(3) . .
C9 C10 C11 O6 -105.5(3) . .
C12 C10 C11 O6 71.5(3) . .
C9 C10 C12 C14 0.7(4) . .
C11 C10 C12 C14 -176.3(2) . .
C9 C10 C12 C13 -174.9(2) . .
C11 C10 C12 C13 8.1(4) . .
Ni2 O9 C13 O8 -0.6(2) . .
Ni2 O9 C13 C12 -178.1(2) . .
Ni2 O8 C13 O9 0.6(2) . .
Ni2 O8 C13 C12 178.2(2) . .
C14 C12 C13 O9 20.3(4) . .
C10 C12 C13 O9 -164.0(2) . .
C14 C12 C13 O8 -157.3(3) . .
C10 C12 C13 O8 18.4(4) . .
C10 C12 C14 C15 -0.7(4) . .
C13 C12 C14 C15 175.0(3) . .
C12 C14 C15 C16 0.6(5) . .
C10 C9 C16 C15 0.8(5) . .
O5 C9 C16 C15 177.7(3) . .
C14 C15 C16 C9 -0.7(5) . .
C18 N1 C17 C19 -0.5(4) . .
Ni1 N1 C17 C19 -174.8(2) . .
C17 N1 C18 C20 -0.2(4) . .
Ni1 N1 C18 C20 174.2(2) . .
N1 C17 C19 C21 -0.2(5) . .
N1 C18 C20 C21 1.4(5) . .
C17 C19 C21 C20 1.3(4) . .
C17 C19 C21 C22 -178.6(3) . .
C18 C20 C21 C19 -1.9(5) . .
C18 C20 C21 C22 178.0(3) . .
C19 C21 C22 C22 -129.0(4) . 2_535
C20 C21 C22 C22 51.0(5) . 2_535
C24 N2 C23 C25 -2.1(4) . .
Ni1 N2 C23 C25 174.8(2) . .
C23 N2 C24 C26 1.7(5) . .
Ni1 N2 C24 C26 -175.3(3) . .
N2 C23 C25 C27 0.1(5) . .
N2 C24 C26 C27 0.6(5) . .
C23 C25 C27 C26 2.3(5) . .
C23 C25 C27 C28 179.0(3) . .
C24 C26 C27 C25 -2.5(5) . .
C24 C26 C27 C28 -179.4(3) . .
C25 C27 C28 C28 -98.8(5) . 2_646
C26 C27 C28 C28 77.9(5) . 2_646
C30 N3 C29 C31 -0.7(5) . .
Ni2 N3 C29 C31 177.3(3) . .
C29 N3 C30 C32 1.0(4) . .
Ni2 N3 C30 C32 -176.9(2) . .
N3 C29 C31 C33 0.2(6) . .
N3 C30 C32 C33 -0.8(5) . .
C29 C31 C33 C32 0.1(6) . .
C29 C31 C33 C34 -177.6(4) . .
C30 C32 C33 C31 0.2(6) . .
C30 C32 C33 C34 177.9(3) . .
C31 C33 C34 C34 86.4(8) . 2_675
C32 C33 C34 C34 -91.2(8) . 2_675
C36 N4 C35 C37 -1.4(4) . .
Ni2 N4 C35 C37 173.7(2) . .
C35 N4 C36 C38 1.2(5) . .
Ni2 N4 C36 C38 -173.8(3) . .
N4 C35 C37 C39 1.0(5) . .
N4 C36 C38 C39 -0.6(6) . .
C35 C37 C39 C38 -0.2(5) . .
C35 C37 C39 C40 -178.7(3) . .
C36 C38 C39 C37 0.1(5) . .
C36 C38 C39 C40 178.5(3) . .
C37 C39 C40 C40 74.0(6) . 2_676
C38 C39 C40 C40 -104.4(6) . 2_676
