#------------------------------------------------------------------------------
#$Date: 2019-11-05 02:02:35 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223254 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/49/7234953.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_7234953
loop_
_publ_author_name
'Liang, Jinxia'
'Zhang, Jie'
'Liang, Jinfang'
'Zhai, Lijun'
'Wu, Haonan'
'Niu, Xiaoyan'
'Hu, Tuoping'
_publ_section_title
;
 Five new coordination polymers with a Y-shaped N-heterocyclic carboxylic
 acid: structural diversity, bifunctional luminescence sensing and
 magnetic properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5767
_journal_paper_doi               10.1039/C9CE00988D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.06(C792 H576 N144 Ni36 O162)'
_chemical_formula_sum            'C44 H32 N8 Ni2 O9'
_chemical_formula_weight         934.16
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-11-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-04-09 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   33.1406(9)
_cell_length_b                   33.1406(9)
_cell_length_c                   37.1579(9)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.46
_cell_volume                     35342.9(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            60742
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         2.458
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0627 before and 0.0570 after correction. The Ratio of minimum to maximum transmission is 0.9157. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.790
_exptl_crystal_description       block
_exptl_crystal_F_000             8639
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0497
_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)+(0.0672P)²+55.4777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5311
_reflns_number_total             7176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00988d2.cif
_cod_data_source_block           mo_1031_11_0m_sq
_cod_original_cell_volume        35343(2)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7234953
_shelx_shelxl_version_number     2016/6
_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_max   0.941
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 N2A, N2, C7A, C7, N3, C8, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C18A)=Sof(H18A)=Sof(C21A)=Sof(H21A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(H20A)=1-FVAR(1)
 Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=FVAR(1)
 Fixed Sof: H1A(0.5) H1B(0.5) O5(0.5) N2(0.5) C7(0.5) H7(0.5) C14(0.5)
 H14(0.5) C15(0.5) H15(0.5) C7A(0.5) H7A(0.5) N2A(0.5) C15A(0.5) H15A(0.5)
 C14A(0.5) H14A(0.5) O5A(0.5)
4.a Riding coordinates:
 O1(H1A,H1B)
4.b Ternary CH refined with riding coordinates:
 C6(H6)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C18A(H18A),
 C21A(H21A), C19A(H19A), C20A(H20A), C7A(H7A), C15A(H15A), C14A(H14A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55177(2) 0.68152(2) 0.46211(2) 0.02030(12) Uani 1 1 d . . . . .
O1W O 0.51109(8) 0.666667 0.416667 0.0244(6) Uani 1 2 d S T P A .
H1A H 0.483392 0.642890 0.422220 0.037 Uiso 0.5 1 d R . . . .
H1B H 0.508122 0.689090 0.413760 0.037 Uiso 0.5 1 d R . . . .
O2 O 0.55348(6) 0.62117(6) 0.45884(5) 0.0249(4) Uani 1 1 d . . . A 3
O1 O 0.55738(7) 0.61152(7) 0.39933(5) 0.0297(5) Uani 1 1 d . . . B 3
O4 O 0.80631(7) 0.54545(7) 0.52864(5) 0.0316(5) Uani 1 1 d . . . C 3
O3 O 0.7626(4) 0.4950(3) 0.5754(3) 0.039(2) Uani 0.5 1 d . . . C 1
N1 N 0.56309(8) 0.40960(8) 0.47294(6) 0.0293(6) Uani 1 1 d . U . . .
N2 N 0.5729(4) 0.3732(5) 0.4743(3) 0.059(4) Uani 0.5 1 d . U . D 1
N3 N 0.50733(8) 0.35577(8) 0.50493(6) 0.0264(5) Uani 1 1 d . U . D 4
N4 N 0.59344(8) 0.69950(8) 0.50701(6) 0.0270(6) Uani 1 1 d . . . E 4
C22 C 0.65164(11) 0.72775(12) 0.56752(8) 0.0355(8) Uani 1 1 d . . . . .
C1 C 0.55808(9) 0.60121(9) 0.43164(7) 0.0220(6) Uani 1 1 d . . . . .
C2 C 0.56632(9) 0.56113(10) 0.43915(7) 0.0237(6) Uani 1 1 d . . . . .
C3 C 0.57055(12) 0.53590(11) 0.41127(8) 0.0377(8) Uani 1 1 d . . . . .
H3 H 0.567126 0.543218 0.387147 0.045 Uiso 1 1 calc R . . . .
C4 C 0.57973(12) 0.50005(11) 0.41791(8) 0.0356(8) Uani 1 1 d . . . . .
H4 H 0.581721 0.482578 0.398423 0.043 Uiso 1 1 calc R . . . .
C5 C 0.58592(9) 0.48975(10) 0.45249(7) 0.0229(6) Uani 1 1 d . . . . .
C6 C 0.60088(10) 0.45386(10) 0.45865(7) 0.0266(6) Uani 1 1 d . . . . .
H6 H 0.609502 0.446853 0.434612 0.032 Uiso 1 1 calc R . . . .
C7 C 0.5376(5) 0.3406(6) 0.4929(3) 0.050(4) Uani 0.5 1 d . U . D 1
H7 H 0.533413 0.310504 0.497641 0.060 Uiso 0.5 1 calc R . . D 1
C8 C 0.52867(10) 0.39979(10) 0.49564(7) 0.0259(6) Uani 1 1 d . U . . .
H8 H 0.520489 0.421795 0.504110 0.031 Uiso 1 1 calc R . . D .
C9 C 0.64366(10) 0.47146(10) 0.48252(7) 0.0253(6) Uani 1 1 d . . . . .
C10 C 0.68562(11) 0.50484(12) 0.46949(9) 0.0434(9) Uani 1 1 d . . . . .
H10 H 0.687239 0.516709 0.445933 0.052 Uiso 1 1 calc R . . . .
C11 C 0.72621(11) 0.52202(12) 0.48981(9) 0.0410(8) Uani 1 1 d . . . . .
H11 H 0.754886 0.545698 0.480143 0.049 Uiso 1 1 calc R . . . .
C12 C 0.72516(11) 0.50520(13) 0.52339(8) 0.0395(8) Uani 1 1 d . . . . .
C13 C 0.76804(11) 0.51932(13) 0.54472(8) 0.0414(8) Uani 1 1 d . . . . .
C14 C 0.6831(4) 0.4603(3) 0.5330(3) 0.037(2) Uani 0.5 1 d . . . F 1
H14 H 0.683399 0.442094 0.552657 0.045 Uiso 0.5 1 calc R . . F 1
C15 C 0.6419(4) 0.4455(4) 0.5117(3) 0.033(2) Uani 0.5 1 d . . . F 1
H15 H 0.613808 0.417906 0.517754 0.040 Uiso 0.5 1 calc R . . F 1
C16 C 0.58213(13) 0.51509(12) 0.48032(8) 0.0414(9) Uani 1 1 d . . . . .
H16 H 0.586547 0.508497 0.504414 0.050 Uiso 1 1 calc R . . . .
C17 C 0.57202(12) 0.54985(12) 0.47352(8) 0.0403(8) Uani 1 1 d . . . . .
H17 H 0.568905 0.566473 0.493140 0.048 Uiso 1 1 calc R . . . .
C18 C 0.5951(2) 0.6689(2) 0.52891(13) 0.0378(15) Uani 0.582(4) 1 d . . . E 1
H18 H 0.576004 0.636633 0.523682 0.045 Uiso 0.582(4) 1 calc R . . E 1
C19 C 0.6231(2) 0.6815(2) 0.55879(14) 0.0447(17) Uani 0.582(4) 1 d . . . E 1
H19 H 0.622844 0.658020 0.573662 0.054 Uiso 0.582(4) 1 calc R . . E 1
C20 C 0.6514(2) 0.7610(2) 0.54376(14) 0.0438(16) Uani 0.582(4) 1 d . . . E 1
H20 H 0.670775 0.793353 0.548231 0.053 Uiso 0.582(4) 1 calc R . . E 1
C21 C 0.62234(18) 0.74544(19) 0.51361(13) 0.0347(14) Uani 0.582(4) 1 d . . . E
1
H21 H 0.622849 0.767731 0.497261 0.042 Uiso 0.582(4) 1 calc R . . E 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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
O1W Ni1 Ni1 32.32(6) . 12_565
O1W Ni1 N3 91.78(8) . 19_666
O2 Ni1 O1W 93.02(6) . .
O1 Ni1 O1W 92.88(7) 12_565 .
O4 Ni1 O1W 90.04(7) 20_566 .
N3 Ni1 Ni1 116.05(6) 19_666 12_565
N4 Ni1 Ni1 148.07(6) . 12_565
N4 Ni1 O1W 177.39(7) . .
N4 Ni1 O1 85.76(8) . 12_565
N4 Ni1 N3 89.48(9) . 19_666
Ni1 O1W Ni1 115.36(12) . 12_565
Ni1 O1W H1A 110.4 12_565 .
Ni1 O1W H1A 110.37(3) . 12_565
Ni1 O1W H1A 106.57(3) 12_565 12_565
Ni1 O1W H1A 106.6 . .
Ni1 O1W H1B 104.9 . .
Ni1 O1W H1B 111.6 12_565 .
Ni1 O1W H1B 111.58(3) . 12_565
Ni1 O1W H1B 104.91(3) 12_565 12_565
H1A O1W H1A 107.4 . 12_565
H1A O1W H1B 107.6 12_565 12_565
H1A O1W H1B 107.6 . .
H1A O1W H1B 5.9 . 12_565
H1B O1W H1A 5.9 . 12_565
H1B O1W H1B 108.5 . 12_565
C1 O2 Ni1 129.47(17) . .
C1 O1 Ni1 136.10(18) . 12_565
C13 O4 Ni1 128.19(19) . 21_656
N2 N1 C6 115.1(6) . .
C8 N1 N2 108.0(6) . .
C8 N1 C6 132.5(2) . .
C7 N2 N1 103.5(11) . .
C7 N3 Ni1 126.6(7) . 19_666
C8 N3 Ni1 129.23(19) . 19_666
C8 N3 C7 103.4(7) . .
C18 N4 Ni1 123.8(3) . .
C18 N4 C21 118.3(4) . .
C21 N4 Ni1 117.9(3) . .
C19 C22 C22 122.7(3) . 17_655
C19 C22 C20 116.8(4) . .
C20 C22 C22 120.4(3) . 17_655
O2 C1 C2 115.9(2) . .
O1 C1 O2 127.1(3) . .
O1 C1 C2 117.0(2) . .
C3 C2 C1 120.8(2) . .
C17 C2 C1 121.5(2) . .
C17 C2 C3 117.7(3) . .
C2 C3 H3 119.5 . .
C2 C3 C4 121.1(3) . .
C4 C3 H3 119.5 . .
C3 C4 H4 119.9 . .
C5 C4 C3 120.3(3) . .
C5 C4 H4 119.9 . .
C4 C5 C6 119.0(2) . .
C4 C5 C16 118.8(3) . .
C16 C5 C6 122.0(2) . .
N1 C6 C5 112.8(2) . .
N1 C6 H6 106.9 . .
N1 C6 C9 109.7(2) . .
C5 C6 H6 106.9 . .
C5 C6 C9 113.3(2) . .
C9 C6 H6 106.9 . .
N2 C7 N3 111.7(13) . .
N2 C7 H7 124.2 . .
N3 C7 H7 124.2 . .
N1 C8 H8 124.4 . .
N3 C8 N1 111.2(3) . .
N3 C8 H8 124.4 . .
C10 C9 C6 118.8(2) . .
C10 C9 C15 119.9(6) . .
C15 C9 C6 118.9(5) . .
C9 C10 H10 119.2 . .
C9 C10 C11 121.7(3) . .
C11 C10 H10 119.2 . .
C10 C11 H11 119.7 . .
C12 C11 C10 120.6(3) . .
C12 C11 H11 119.7 . .
C11 C12 C13 122.5(3) . .
C11 C12 C14 116.7(5) . .
C13 C12 C14 117.3(5) . .
O4 C13 C12 115.8(3) . .
O3 C13 C12 116.2(6) . .
C12 C14 H14 121.2 . .
C15 C14 C12 117.7(8) . .
C15 C14 H14 121.2 . .
C9 C15 C14 119.3(9) . .
C9 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C5 C16 H16 119.7 . .
C17 C16 C5 120.5(3) . .
C17 C16 H16 119.7 . .
C2 C17 C16 121.7(3) . .
C2 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
N4 C18 H18 118.5 . .
N4 C18 C19 123.0(5) . .
C19 C18 H18 118.5 . .
C22 C19 H19 119.6 . .
C18 C19 C22 120.8(5) . .
C18 C19 H19 119.6 . .
C22 C20 H20 120.5 . .
C21 C20 C22 119.0(5) . .
C21 C20 H20 120.5 . .
N4 C21 C20 121.9(5) . .
N4 C21 H21 119.0 . .
C20 C21 H21 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 Ni1 3.4830(6) 12_565
Ni1 O1W 2.0608(14) .
Ni1 O2 2.0327(18) .
Ni1 O1 2.0589(19) 12_565
Ni1 O4 2.0512(19) 20_566
Ni1 N3 2.108(2) 19_666
Ni1 N4 2.055(2) .
O1W H1A 0.8848 .
O1W H1A 0.8848 12_565
O1W H1B 0.8042 12_565
O1W H1B 0.8042 .
O2 C1 1.258(3) .
O1 C1 1.252(3) .
O4 C13 1.272(4) .
O3 C13 1.356(12) .
N1 N2 1.397(13) .
N1 C6 1.471(4) .
N1 C8 1.322(3) .
N2 C7 1.324(19) .
N3 C7 1.403(16) .
N3 C8 1.310(4) .
N4 C18 1.324(6) .
N4 C21 1.355(6) .
C22 C22 1.458(6) 17_655
C22 C19 1.379(7) .
C22 C20 1.414(6) .
C1 C2 1.510(4) .
C2 C3 1.382(4) .
C2 C17 1.370(4) .
C3 H3 0.9500 .
C3 C4 1.388(4) .
C4 H4 0.9500 .
C4 C5 1.371(4) .
C5 C6 1.518(4) .
C5 C16 1.377(4) .
C6 H6 1.0000 .
C6 C9 1.520(4) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.361(4) .
C9 C15 1.368(12) .
C10 H10 0.9500 .
C10 C11 1.392(4) .
C11 H11 0.9500 .
C11 C12 1.360(4) .
C12 C13 1.484(4) .
C12 C14 1.488(11) .
C14 H14 0.9500 .
C14 C15 1.435(15) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C16 C17 1.375(4) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C18 C19 1.372(7) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C20 C21 1.398(7) .
C21 H21 0.9500 .
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
Ni1 O2 C1 O1 -8.9(4) .
Ni1 O2 C1 C2 169.71(17) .
Ni1 O1 C1 O2 -15.0(5) 12_565
Ni1 O1 C1 C2 166.40(19) 12_565
Ni1 O4 C13 C12 -152.9(2) 21_656
Ni1 N3 C7 N2 -176.5(7) 19_666
Ni1 N3 C8 N1 -176.56(18) 19_666
Ni1 N4 C18 C19 -180.0(4) .
Ni1 N4 C21 C20 179.0(4) .
O2 C1 C2 C3 178.2(3) .
O2 C1 C2 C17 -4.9(4) .
O1 C1 C2 C3 -3.1(4) .
O1 C1 C2 C17 173.9(3) .
N1 N2 C7 N3 -3.0(12) .
N1 C6 C9 C10 163.3(3) .
N1 C6 C9 C15 1.0(5) .
N2 N1 C6 C5 171.3(6) .
N2 N1 C6 C9 -61.4(6) .
N2 N1 C8 N3 -15.9(6) .
N4 C18 C19 C22 -0.3(9) .
C22 C22 C19 C18 179.5(5) 17_655
C22 C22 C20 C21 179.8(5) 17_655
C22 C20 C21 N4 1.8(8) .
C1 C2 C3 C4 177.8(3) .
C1 C2 C17 C16 -176.3(3) .
C2 C3 C4 C5 -1.6(5) .
C3 C2 C17 C16 0.7(5) .
C3 C4 C5 C6 -173.6(3) .
C3 C4 C5 C16 1.0(5) .
C4 C5 C6 N1 -107.3(3) .
C4 C5 C6 C9 127.3(3) .
C4 C5 C16 C17 0.4(5) .
C5 C6 C9 C10 -69.7(4) .
C5 C6 C9 C15 128.0(5) .
C5 C16 C17 C2 -1.3(6) .
C6 N1 N2 C7 170.4(7) .
C6 N1 C8 N3 -170.3(3) .
C6 C5 C16 C17 174.9(3) .
C6 C9 C10 C11 -179.2(3) .
C6 C9 C15 C14 176.1(6) .
C7 N3 C8 N1 13.3(6) .
C8 N1 N2 C7 11.0(10) .
C8 N1 C6 C5 -35.8(4) .
C8 N1 C6 C9 91.5(4) .
C8 N3 C7 N2 -6.0(10) .
C9 C10 C11 C12 1.1(6) .
C10 C9 C15 C14 13.9(9) .
C10 C11 C12 C13 174.4(3) .
C10 C11 C12 C14 16.2(6) .
C11 C12 C13 O4 -5.2(5) .
C11 C12 C13 O3 -170.9(6) .
C11 C12 C14 C15 -18.3(9) .
C12 C14 C15 C9 3.5(11) .
C13 C12 C14 C15 -177.7(6) .
C14 C12 C13 O3 -12.8(7) .
C15 C9 C10 C11 -17.0(6) .
C16 C5 C6 N1 78.2(4) .
C16 C5 C6 C9 -47.2(4) .
C17 C2 C3 C4 0.7(5) .
C18 N4 C21 C20 -3.8(7) .
C19 C22 C20 C21 1.0(7) .
C20 C22 C19 C18 -1.8(8) .
C21 N4 C18 C19 3.1(8) .
