#------------------------------------------------------------------------------
#$Date: 2020-09-12 04:33:15 +0300 (Sat, 12 Sep 2020) $
#$Revision: 256372 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/12/7241222.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_7241222
loop_
_publ_author_name
'Liu, Hou-Ting'
'Li, Rong-Yun'
'Lu, Jing'
'Liu, Zhiliang'
'Wang, Suna'
'Tian, Haiquan'
_publ_section_title
;
 Proton conduction studies on four porous and nonporous coordination
 polymers with different acidity and water uptake
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01197E
_journal_year                    2020
_chemical_formula_sum            'C31 H30 N2 Ni O12'
_chemical_formula_weight         681.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-10 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                102.597(8)
_cell_angle_beta                 95.828(8)
_cell_angle_gamma                94.332(8)
_cell_formula_units_Z            2
_cell_length_a                   8.3958(8)
_cell_length_b                   12.1818(11)
_cell_length_c                   15.1802(14)
_cell_measurement_reflns_used    1710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1430
_cell_measurement_theta_min      3.0110
_cell_volume                     1499.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1307
_diffrn_reflns_av_unetI/netI     0.1930
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9352
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.233
_diffrn_reflns_theta_max         67.233
_diffrn_reflns_theta_min         3.737
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5328
_refine_ls_number_restraints     1110
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0761P)²+1.8635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3137
_reflns_number_total             5328
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01197e2.cif
_cod_data_source_block           exp_9169
_cod_database_code               7241222
_shelx_shelxl_version_number     2018/3
_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   0.837
_shelx_estimated_absorpt_t_max   0.849
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.500000 0.500000 0.500000 0.0195(3) Uani 1 2 d S U P . .
Ni2 Ni 0.500000 0.000000 0.000000 0.0179(3) Uani 1 2 d S U P . .
N1 N 1.2967(6) 0.4098(4) 0.4232(3) 0.0245(10) Uani 1 1 d . U . . .
N2 N 0.6562(6) 0.0740(4) 0.1218(3) 0.0236(10) Uani 1 1 d . U . . .
O1 O 1.5884(6) 0.0910(4) 0.7694(3) 0.0451(12) Uani 1 1 d . U . . .
H1 H 1.583550 0.062491 0.813381 0.068 Uiso 1 1 calc R U . . .
O2 O 1.6781(8) -0.0714(4) 0.7105(4) 0.0681(18) Uani 1 1 d . U . . .
O3 O 1.7913(6) -0.0265(4) 0.3943(3) 0.0440(11) Uani 1 1 d . U . . .
O4 O 1.5066(5) 0.3793(3) 0.5830(2) 0.0248(8) Uani 1 1 d . U . . .
O5 O 1.6269(5) 0.3600(3) 0.4598(2) 0.0259(8) Uani 1 1 d . U . . .
O7 O 0.3119(4) -0.0247(3) 0.0754(2) 0.0244(8) Uani 1 1 d . U . . .
H7B H 0.228550 -0.055647 0.039401 0.029 Uiso 1 1 d R U . . .
H7D H 0.292340 0.038843 0.106301 0.037 Uiso 1 1 d R U . . .
O8 O 0.4420(4) 0.1558(3) -0.0107(2) 0.0220(8) Uani 1 1 d . U . . .
O9 O 0.2304(5) 0.1795(3) 0.0664(3) 0.0277(9) Uani 1 1 d . U . . .
O10 O 0.1652(5) 0.5995(3) 0.0735(3) 0.0342(10) Uani 1 1 d . U . . .
O11 O 0.4571(6) 0.3735(4) -0.2477(3) 0.0451(12) Uani 1 1 d . U . . .
H11 H 0.484062 0.388520 -0.294505 0.068 Uiso 1 1 calc R U . . .
O12 O 0.4152(8) 0.5531(4) -0.2165(4) 0.0638(17) Uani 1 1 d . U . . .
O13 O 0.0980(6) 0.7966(4) 0.9941(4) 0.0518(14) Uani 1 1 d . . . . .
H13C H -0.001399 0.798521 0.977618 0.062 Uiso 1 1 d R U . . .
H13D H 0.108741 0.738621 1.015989 0.062 Uiso 1 1 d R U . . .
C1 C 1.6414(9) 0.0193(5) 0.7032(4) 0.0359(14) Uani 1 1 d . U . . .
C2 C 1.6546(8) 0.0628(5) 0.6194(4) 0.0289(12) Uani 1 1 d . U . . .
C3 C 1.7159(8) -0.0068(5) 0.5480(4) 0.0314(13) Uani 1 1 d . U . . .
H3 H 1.744768 -0.077633 0.552957 0.038 Uiso 1 1 calc R U . . .
C4 C 1.7333(8) 0.0314(5) 0.4688(4) 0.0301(12) Uani 1 1 d . U . . .
C5 C 1.8443(8) -0.1354(5) 0.3932(4) 0.0353(14) Uani 1 1 d . U . . .
H5A H 1.756057 -0.188597 0.398944 0.042 Uiso 1 1 calc R U . . .
H5B H 1.929419 -0.131320 0.442428 0.042 Uiso 1 1 calc R U . . .
C6 C 1.9051(8) -0.1699(5) 0.3025(4) 0.0353(14) Uani 1 1 d . U . . .
H6A H 1.985229 -0.110799 0.297008 0.042 Uiso 1 1 calc R U . . .
H6B H 1.816326 -0.173943 0.255336 0.042 Uiso 1 1 calc R U . . .
C7 C 1.6912(7) 0.1384(5) 0.4636(4) 0.0292(12) Uani 1 1 d . U . . .
H7A H 1.703724 0.164134 0.411138 0.035 Uiso 1 1 calc R U . . .
C8 C 1.6310(7) 0.2069(4) 0.5352(4) 0.0240(11) Uani 1 1 d . U . . .
C9 C 1.6112(7) 0.1689(4) 0.6143(4) 0.0259(11) Uani 1 1 d . U . . .
H9 H 1.569678 0.214053 0.662521 0.031 Uiso 1 1 calc R U . . .
C10 C 1.5873(6) 0.3210(4) 0.5257(3) 0.0210(11) Uani 1 1 d . U . . .
C11 C 1.3088(7) 0.3574(5) 0.3370(4) 0.0294(12) Uani 1 1 d . U . . .
H11A H 1.406320 0.366439 0.314087 0.035 Uiso 1 1 calc R U . . .
C12 C 1.1538(8) 0.3977(5) 0.4532(4) 0.0362(14) Uani 1 1 d . U . . .
H12 H 1.143408 0.434572 0.512489 0.043 Uiso 1 1 calc R U . . .
C13 C 1.0203(8) 0.3333(5) 0.4010(4) 0.0354(14) Uani 1 1 d . U . . .
H13 H 0.922702 0.328059 0.424576 0.042 Uiso 1 1 calc R U . . .
C14 C 1.0351(7) 0.2765(4) 0.3123(4) 0.0251(11) Uani 1 1 d . U . . .
C15 C 1.1811(7) 0.2901(5) 0.2810(4) 0.0296(12) Uani 1 1 d . U . . .
H15 H 1.194578 0.254143 0.222003 0.036 Uiso 1 1 calc R U . . .
C16 C 0.9014(7) 0.2023(5) 0.2523(4) 0.0256(11) Uani 1 1 d . U . . .
C17 C 0.9276(8) 0.1005(5) 0.1963(4) 0.0304(12) Uani 1 1 d . U . . .
H17 H 1.027928 0.073316 0.200998 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8043(7) 0.0398(4) 0.1335(4) 0.0287(12) Uani 1 1 d . U . . .
H18 H 0.824444 -0.028531 0.097316 0.034 Uiso 1 1 calc R U . . .
C19 C 0.7458(7) 0.2347(5) 0.2447(4) 0.0295(12) Uani 1 1 d . U . . .
H19 H 0.719922 0.299589 0.283326 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6297(7) 0.1687(5) 0.1784(4) 0.0279(12) Uani 1 1 d . U . . .
H20 H 0.527112 0.192391 0.173555 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3308(7) 0.2109(4) 0.0189(3) 0.0205(11) Uani 1 1 d . U . . .
C22 C 0.3776(7) 0.3414(4) -0.0850(3) 0.0225(11) Uani 1 1 d . U . . .
H22 H 0.428117 0.285503 -0.120512 0.027 Uiso 1 1 calc R U . . .
C23 C 0.3186(7) 0.3238(4) -0.0066(3) 0.0209(11) Uani 1 1 d . U . . .
C24 C 0.3606(7) 0.4441(5) -0.1100(4) 0.0248(11) Uani 1 1 d . U . . .
C25 C 0.4120(8) 0.4639(5) -0.1962(4) 0.0316(13) Uani 1 1 d . U . . .
C26 C 0.2900(7) 0.5275(4) -0.0545(4) 0.0270(12) Uani 1 1 d . U . . .
H26 H 0.280649 0.596296 -0.070656 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2438(7) 0.4073(4) 0.0478(4) 0.0244(11) Uani 1 1 d . U . . .
H27 H 0.201552 0.393876 0.099262 0.029 Uiso 1 1 calc R U . . .
C28 C 0.2331(7) 0.5109(4) 0.0242(4) 0.0256(11) Uani 1 1 d . U . . .
C29 C 0.1138(8) 0.5924(5) 0.1590(4) 0.0317(13) Uani 1 1 d . U . . .
H29A H 0.203360 0.581589 0.200866 0.038 Uiso 1 1 calc R U . . .
H29B H 0.030916 0.530005 0.151584 0.038 Uiso 1 1 calc R U . . .
C30 C 0.0485(8) 0.7035(5) 0.1937(4) 0.0347(14) Uani 1 1 d . U . . .
H30A H -0.035155 0.713815 0.148044 0.042 Uiso 1 1 calc R U . . .
H30B H 0.134313 0.763611 0.199698 0.042 Uiso 1 1 calc R U . . .
C31 C -0.0206(8) 0.7177(5) 0.2841(4) 0.0334(14) Uani 1 1 d . U . . .
H31A H 0.063907 0.717352 0.332547 0.040 Uiso 1 1 calc R U . . .
H31B H -0.102014 0.655739 0.281357 0.040 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
N1 Ni1 N1 180.0 2_866 . ?
N1 Ni1 O5 88.97(16) 2_866 2_866 ?
N1 Ni1 O5 91.03(16) . 2_866 ?
N1 Ni1 O5 91.03(16) 2_866 . ?
N1 Ni1 O5 88.97(16) . . ?
O5 Ni1 O5 180.00(12) 2_866 . ?
N1 Ni1 O4 89.74(16) 2_866 2_866 ?
N1 Ni1 O4 90.26(16) . 2_866 ?
O5 Ni1 O4 62.49(14) 2_866 2_866 ?
O5 Ni1 O4 117.51(14) . 2_866 ?
N1 Ni1 O4 90.26(16) 2_866 . ?
N1 Ni1 O4 89.74(16) . . ?
O5 Ni1 O4 117.51(14) 2_866 . ?
O5 Ni1 O4 62.49(14) . . ?
O4 Ni1 O4 180.0(2) 2_866 . ?
N1 Ni1 C10 88.13(17) 2_866 2_866 ?
N1 Ni1 C10 91.87(17) . 2_866 ?
O5 Ni1 C10 30.97(16) 2_866 2_866 ?
O5 Ni1 C10 149.03(16) . 2_866 ?
O4 Ni1 C10 31.56(15) 2_866 2_866 ?
O4 Ni1 C10 148.44(15) . 2_866 ?
O8 Ni2 O8 180.0 . 2_655 ?
O8 Ni2 O7 86.93(14) . 2_655 ?
O8 Ni2 O7 93.07(14) 2_655 2_655 ?
O8 Ni2 O7 93.07(14) . . ?
O8 Ni2 O7 86.93(14) 2_655 . ?
O7 Ni2 O7 180.0 2_655 . ?
O8 Ni2 N2 89.97(15) . 2_655 ?
O8 Ni2 N2 90.03(15) 2_655 2_655 ?
O7 Ni2 N2 90.64(16) 2_655 2_655 ?
O7 Ni2 N2 89.36(16) . 2_655 ?
O8 Ni2 N2 90.03(15) . . ?
O8 Ni2 N2 89.97(15) 2_655 . ?
O7 Ni2 N2 89.36(16) 2_655 . ?
O7 Ni2 N2 90.64(16) . . ?
N2 Ni2 N2 180.0 2_655 . ?
C12 N1 C11 117.4(5) . . ?
C12 N1 Ni1 124.8(4) . . ?
C11 N1 Ni1 117.8(4) . . ?
C20 N2 C18 116.2(5) . . ?
C20 N2 Ni2 122.8(4) . . ?
C18 N2 Ni2 119.5(4) . . ?
C1 O1 H1 109.5 . . ?
C4 O3 C5 120.0(5) . . ?
C10 O4 Ni1 87.8(3) . . ?
C10 O5 Ni1 90.4(3) . . ?
Ni2 O7 H7B 109.2 . . ?
Ni2 O7 H7D 109.2 . . ?
H7B O7 H7D 109.6 . . ?
C21 O8 Ni2 130.6(3) . . ?
C28 O10 C29 119.8(4) . . ?
C25 O11 H11 109.5 . . ?
H13C O13 H13D 108.6 . . ?
O2 C1 O1 122.9(6) . . ?
O2 C1 C2 123.2(6) . . ?
O1 C1 C2 113.9(5) . . ?
C3 C2 C9 121.9(5) . . ?
C3 C2 C1 116.9(5) . . ?
C9 C2 C1 121.1(5) . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
O3 C4 C7 115.0(5) . . ?
O3 C4 C3 125.5(5) . . ?
C7 C4 C3 119.4(5) . . ?
O3 C5 C6 104.4(5) . . ?
O3 C5 H5A 110.9 . . ?
C6 C5 H5A 110.9 . . ?
O3 C5 H5B 110.9 . . ?
C6 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
C5 C6 C31 116.2(5) . 1_745 ?
C5 C6 H6A 108.2 . . ?
C31 C6 H6A 108.2 1_745 . ?
C5 C6 H6B 108.2 . . ?
C31 C6 H6B 108.2 1_745 . ?
H6A C6 H6B 107.4 . . ?
C8 C7 C4 121.1(5) . . ?
C8 C7 H7A 119.5 . . ?
C4 C7 H7A 119.5 . . ?
C7 C8 C9 120.0(5) . . ?
C7 C8 C10 118.7(5) . . ?
C9 C8 C10 121.3(5) . . ?
C2 C9 C8 118.7(5) . . ?
C2 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
O5 C10 O4 119.1(5) . . ?
O5 C10 C8 120.1(5) . . ?
O4 C10 C8 120.7(5) . . ?
N1 C11 C15 122.3(6) . . ?
N1 C11 H11A 118.8 . . ?
C15 C11 H11A 118.8 . . ?
N1 C12 C13 123.6(5) . . ?
N1 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C14 118.7(6) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 117.7(5) . . ?
C15 C14 C16 119.5(5) . . ?
C13 C14 C16 122.8(5) . . ?
C14 C15 C11 120.3(5) . . ?
C14 C15 H15 119.8 . . ?
C11 C15 H15 119.8 . . ?
C17 C16 C19 116.9(5) . . ?
C17 C16 C14 121.4(5) . . ?
C19 C16 C14 121.6(5) . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
N2 C18 C17 123.7(5) . . ?
N2 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
C20 C19 C16 119.1(5) . . ?
C20 C19 H19 120.5 . . ?
C16 C19 H19 120.5 . . ?
N2 C20 C19 124.2(6) . . ?
N2 C20 H20 117.9 . . ?
C19 C20 H20 117.9 . . ?
O8 C21 O9 125.3(5) . . ?
O8 C21 C23 116.1(5) . . ?
O9 C21 C23 118.5(5) . . ?
C23 C22 C24 119.3(5) . . ?
C23 C22 H22 120.3 . . ?
C24 C22 H22 120.3 . . ?
C22 C23 C27 121.0(5) . . ?
C22 C23 C21 119.6(5) . . ?
C27 C23 C21 119.4(5) . . ?
C26 C24 C22 119.3(5) . . ?
C26 C24 C25 119.4(5) . . ?
C22 C24 C25 121.2(5) . . ?
O12 C25 O11 123.0(5) . . ?
O12 C25 C24 123.8(6) . . ?
O11 C25 C24 113.1(5) . . ?
C28 C26 C24 121.5(5) . . ?
C28 C26 H26 119.2 . . ?
C24 C26 H26 119.2 . . ?
C28 C27 C23 119.2(5) . . ?
C28 C27 H27 120.4 . . ?
C23 C27 H27 120.4 . . ?
O10 C28 C26 116.2(5) . . ?
O10 C28 C27 124.2(5) . . ?
C26 C28 C27 119.6(5) . . ?
O10 C29 C30 105.2(5) . . ?
O10 C29 H29A 110.7 . . ?
C30 C29 H29A 110.7 . . ?
O10 C29 H29B 110.7 . . ?
C30 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C29 C30 C31 116.4(5) . . ?
C29 C30 H30A 108.2 . . ?
C31 C30 H30A 108.2 . . ?
C29 C30 H30B 108.2 . . ?
C31 C30 H30B 108.2 . . ?
H30A C30 H30B 107.3 . . ?
C30 C31 C6 108.3(5) . 1_365 ?
C30 C31 H31A 110.0 . . ?
C6 C31 H31A 110.0 1_365 . ?
C30 C31 H31B 110.0 . . ?
C6 C31 H31B 110.0 1_365 . ?
H31A C31 H31B 108.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.058(4) 2_866 ?
Ni1 N1 2.058(4) . ?
Ni1 O5 2.090(4) 2_866 ?
Ni1 O5 2.090(4) . ?
Ni1 O4 2.136(3) 2_866 ?
Ni1 O4 2.136(3) . ?
Ni1 C10 2.449(5) 2_866 ?
Ni2 O8 2.031(3) . ?
Ni2 O8 2.031(3) 2_655 ?
Ni2 O7 2.084(4) 2_655 ?
Ni2 O7 2.084(4) . ?
Ni2 N2 2.133(4) 2_655 ?
Ni2 N2 2.133(4) . ?
N1 C12 1.336(8) . ?
N1 C11 1.341(7) . ?
N2 C20 1.329(7) . ?
N2 C18 1.348(7) . ?
O1 C1 1.317(8) . ?
O1 H1 0.8200 . ?
O2 C1 1.194(8) . ?
O3 C4 1.353(7) . ?
O3 C5 1.428(7) . ?
O4 C10 1.283(6) . ?
O5 C10 1.260(6) . ?
O7 H7B 0.8500 . ?
O7 H7D 0.8500 . ?
O8 C21 1.254(6) . ?
O9 C21 1.255(6) . ?
O10 C28 1.370(6) . ?
O10 C29 1.428(7) . ?
O11 C25 1.310(7) . ?
O11 H11 0.8200 . ?
O12 C25 1.191(7) . ?
O13 H13C 0.8500 . ?
O13 H13D 0.8499 . ?
C1 C2 1.493(8) . ?
C2 C3 1.391(8) . ?
C2 C9 1.385(8) . ?
C3 C4 1.398(8) . ?
C3 H3 0.9300 . ?
C4 C7 1.392(8) . ?
C5 C6 1.503(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C31 1.530(8) 1_745 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.383(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.398(7) . ?
C8 C10 1.497(7) . ?
C9 H9 0.9300 . ?
C11 C15 1.386(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.383(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(8) . ?
C14 C16 1.478(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(8) . ?
C16 C19 1.394(8) . ?
C17 C18 1.379(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.392(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C23 1.516(7) . ?
C22 C23 1.386(7) . ?
C22 C24 1.397(7) . ?
C22 H22 0.9300 . ?
C23 C27 1.396(7) . ?
C24 C26 1.381(8) . ?
C24 C25 1.482(7) . ?
C26 C28 1.380(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.391(7) . ?
C27 H27 0.9300 . ?
C29 C30 1.507(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.524(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
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
_geom_hbond_publ_flag
O13 H13D O10 0.85 2.13 2.977(6) 173.3 1_556 yes
O13 H13C O9 0.85 2.03 2.873(6) 173.1 2_566 yes
O11 H11 O4 0.82 1.87 2.659(5) 161.8 1_454 yes
O7 H7D O9 0.85 2.02 2.657(5) 130.7 . yes
O7 H7B O13 0.85 1.98 2.697(6) 141.3 1_544 yes
O1 H1 O7 0.82 1.98 2.727(5) 150.5 2_756 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -1.2(11) . . . . ?
O1 C1 C2 C3 177.5(6) . . . . ?
O2 C1 C2 C9 -179.7(7) . . . . ?
O1 C1 C2 C9 -0.9(10) . . . . ?
C9 C2 C3 C4 -0.3(10) . . . . ?
C1 C2 C3 C4 -178.8(6) . . . . ?
C5 O3 C4 C7 177.6(6) . . . . ?
C5 O3 C4 C3 -1.5(10) . . . . ?
C2 C3 C4 O3 179.9(6) . . . . ?
C2 C3 C4 C7 0.8(10) . . . . ?
C4 O3 C5 C6 -177.8(6) . . . . ?
O3 C5 C6 C31 176.7(5) . . . 1_745 ?
O3 C4 C7 C8 -179.7(6) . . . . ?
C3 C4 C7 C8 -0.6(10) . . . . ?
C4 C7 C8 C9 -0.2(9) . . . . ?
C4 C7 C8 C10 -179.9(5) . . . . ?
C3 C2 C9 C8 -0.5(9) . . . . ?
C1 C2 C9 C8 177.9(6) . . . . ?
C7 C8 C9 C2 0.7(9) . . . . ?
C10 C8 C9 C2 -179.6(5) . . . . ?
Ni1 O5 C10 O4 -3.7(5) . . . . ?
Ni1 O5 C10 C8 174.9(4) . . . . ?
Ni1 O4 C10 O5 3.6(5) . . . . ?
Ni1 O4 C10 C8 -175.0(4) . . . . ?
C7 C8 C10 O5 -10.4(8) . . . . ?
C9 C8 C10 O5 169.9(5) . . . . ?
C7 C8 C10 O4 168.2(5) . . . . ?
C9 C8 C10 O4 -11.5(8) . . . . ?
C12 N1 C11 C15 -1.9(9) . . . . ?
Ni1 N1 C11 C15 176.9(4) . . . . ?
C11 N1 C12 C13 1.0(9) . . . . ?
Ni1 N1 C12 C13 -177.7(5) . . . . ?
N1 C12 C13 C14 0.8(10) . . . . ?
C12 C13 C14 C15 -1.6(9) . . . . ?
C12 C13 C14 C16 177.6(5) . . . . ?
C13 C14 C15 C11 0.8(9) . . . . ?
C16 C14 C15 C11 -178.5(5) . . . . ?
N1 C11 C15 C14 1.1(9) . . . . ?
C15 C14 C16 C17 39.8(8) . . . . ?
C13 C14 C16 C17 -139.4(6) . . . . ?
C15 C14 C16 C19 -135.6(6) . . . . ?
C13 C14 C16 C19 45.2(8) . . . . ?
C19 C16 C17 C18 3.3(9) . . . . ?
C14 C16 C17 C18 -172.3(5) . . . . ?
C20 N2 C18 C17 -3.8(8) . . . . ?
Ni2 N2 C18 C17 162.3(5) . . . . ?
C16 C17 C18 N2 0.8(9) . . . . ?
C17 C16 C19 C20 -4.2(8) . . . . ?
C14 C16 C19 C20 171.4(5) . . . . ?
C18 N2 C20 C19 2.8(8) . . . . ?
Ni2 N2 C20 C19 -162.9(4) . . . . ?
C16 C19 C20 N2 1.2(9) . . . . ?
Ni2 O8 C21 O9 2.6(8) . . . . ?
Ni2 O8 C21 C23 -176.9(3) . . . . ?
C24 C22 C23 C27 -0.5(8) . . . . ?
C24 C22 C23 C21 177.6(5) . . . . ?
O8 C21 C23 C22 25.7(7) . . . . ?
O9 C21 C23 C22 -153.8(5) . . . . ?
O8 C21 C23 C27 -156.2(5) . . . . ?
O9 C21 C23 C27 24.4(7) . . . . ?
C23 C22 C24 C26 2.2(8) . . . . ?
C23 C22 C24 C25 -175.9(5) . . . . ?
C26 C24 C25 O12 9.8(10) . . . . ?
C22 C24 C25 O12 -172.2(7) . . . . ?
C26 C24 C25 O11 -171.5(6) . . . . ?
C22 C24 C25 O11 6.5(9) . . . . ?
C22 C24 C26 C28 -1.3(9) . . . . ?
C25 C24 C26 C28 176.8(6) . . . . ?
C22 C23 C27 C28 -2.0(8) . . . . ?
C21 C23 C27 C28 179.9(5) . . . . ?
C29 O10 C28 C26 -175.6(5) . . . . ?
C29 O10 C28 C27 6.0(9) . . . . ?
C24 C26 C28 O10 -179.8(5) . . . . ?
C24 C26 C28 C27 -1.3(9) . . . . ?
C23 C27 C28 O10 -178.7(5) . . . . ?
C23 C27 C28 C26 2.9(9) . . . . ?
C28 O10 C29 C30 179.3(5) . . . . ?
O10 C29 C30 C31 178.1(5) . . . . ?
C29 C30 C31 C6 -174.5(6) . . . 1_365 ?
