#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:19:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180387 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205699.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_7205699
loop_
_publ_author_name
'Li, Baiyan'
'Zhang, Yiming'
'Li, Guanghua'
'Liu, Dan'
'Chen, Yan'
'Hu, Weiwei'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Design and construction of coordination polymers by
 2,2′-dinitro-4,4′-biphenyldicarboxylate and
 imidazole-based ligands: diverse structures based on different metal
 ions
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2457
_journal_paper_doi               10.1039/c0ce00682c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C43 H37 N10 Ni2 O18'
_chemical_formula_sum            'C43 H37 N10 Ni2 O18'
_chemical_formula_weight         1099.25
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.321(3)
_cell_angle_beta                 90.408(4)
_cell_angle_gamma                111.164(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7703(7)
_cell_length_b                   14.1255(8)
_cell_length_c                   15.8443(9)
_cell_measurement_reflns_used    11490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.67
_cell_volume                     2340.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1254
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17080
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         11490
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0990P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1989
_reflns_number_gt                5846
_reflns_number_total             11490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00682c.txt
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2340.7(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205699
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.69891(5) 0.69300(5) 0.73490(4) 0.02610(17) Uani 1 1 d . . .
Ni2 Ni 0.81687(5) 0.62731(5) 0.55059(4) 0.02536(17) Uani 1 1 d D . .
O1 O 0.8286(3) 0.7761(2) 0.6772(2) 0.0276(7) Uani 1 1 d . . .
O2 O 1.0158(3) 0.8760(3) 0.7464(3) 0.0391(9) Uani 1 1 d . . .
O3 O 0.7921(3) 1.6115(3) 0.7597(2) 0.0334(8) Uani 1 1 d . . .
O4 O 0.8527(3) 1.5459(3) 0.6190(2) 0.0336(8) Uani 1 1 d . . .
N1 N 1.0893(11) 1.2995(11) 0.8625(9) 0.0591(11) Uani 0.50 1 d PU A 1
O5 O 1.1414(8) 1.3125(7) 0.9341(7) 0.0591(11) Uani 0.50 1 d PU A 1
O6 O 1.1113(8) 1.3791(8) 0.8463(7) 0.0591(11) Uani 0.50 1 d PU A 1
N1' N 1.1107(11) 1.2873(11) 0.8280(9) 0.0591(11) Uani 0.50 1 d PU A 2
O5' O 1.1804(8) 1.2983(7) 0.8879(7) 0.0591(11) Uani 0.50 1 d PU A 2
O6' O 1.1344(8) 1.3580(8) 0.8012(7) 0.0591(11) Uani 0.50 1 d PU A 2
N2 N 0.8548(10) 1.3746(11) 0.9112(10) 0.0655(8) Uani 0.50 1 d PU A 1
O7 O 0.8244(8) 1.4410(8) 0.9695(7) 0.0655(8) Uani 0.50 1 d PU A 1
O8 O 0.9037(8) 1.3340(8) 0.9406(7) 0.0655(8) Uani 0.50 1 d PU A 1
N2' N 0.8088(10) 1.3425(11) 0.8886(10) 0.0655(8) Uani 0.50 1 d PU A 2
O7' O 0.7414(8) 1.3727(8) 0.9247(7) 0.0655(8) Uani 0.50 1 d PU A 2
O8' O 0.8293(9) 1.2849(8) 0.9128(7) 0.0655(8) Uani 0.50 1 d PU A 2
O9 O 0.7651(3) 0.7005(3) 0.4794(2) 0.0319(8) Uani 1 1 d . . .
O10 O 0.9380(3) 0.8255(3) 0.4867(3) 0.0457(10) Uani 1 1 d . . .
O11 O 0.4928(3) 1.3504(3) 0.4446(3) 0.0403(9) Uani 1 1 d . B .
O12 O 0.4056(3) 1.2313(3) 0.2897(3) 0.0349(8) Uani 1 1 d . . .
O13 O 0.4267(4) 0.7334(4) 0.3619(4) 0.0778(16) Uani 1 1 d . . .
O14 O 0.4436(4) 0.9012(5) 0.3870(5) 0.0884(19) Uani 1 1 d . . .
O15 O 0.5165(8) 0.9020(8) 0.1028(7) 0.0655(8) Uani 0.50 1 d PU B 1
O16 O 0.5329(8) 0.8164(8) 0.1915(7) 0.0655(8) Uani 0.50 1 d PU B 1
O15' O 0.4626(8) 0.8784(8) 0.1187(7) 0.0655(8) Uani 0.50 1 d PU B 2
O16' O 0.5912(8) 0.8439(8) 0.1756(7) 0.0655(8) Uani 0.50 1 d PU B 2
O17 O 0.6497(3) 0.5695(3) 0.5782(2) 0.0283(7) Uani 1 1 d D . .
O18 O 0.9919(3) 0.7074(3) 0.5537(3) 0.0346(8) Uani 1 1 d D . .
N3 N 0.4851(4) 0.8317(5) 0.3776(4) 0.0518(13) Uani 1 1 d . . .
N4 N 0.5337(6) 0.9019(5) 0.1847(4) 0.080(2) Uani 1 1 d . . .
N5 N 0.7661(4) 0.8326(3) 0.8713(3) 0.0345(10) Uani 1 1 d . . .
N6 N 0.8137(5) 1.0100(4) 0.9881(4) 0.0555(14) Uani 1 1 d . . .
N7 N 0.8026(4) 1.4881(3) 1.4210(3) 0.0357(10) Uani 1 1 d . . .
N8 N 0.8066(5) 1.3941(4) 1.2673(4) 0.0594(14) Uani 1 1 d . . .
N9 N 0.5655(4) 0.5989(3) 0.7742(3) 0.0348(10) Uani 1 1 d . . .
N10 N 0.4518(4) 0.5490(4) 0.8653(4) 0.0501(12) Uani 1 1 d . . .
C1 C 0.9012(4) 1.1852(4) 0.7482(4) 0.0305(11) Uani 1 1 d . A .
C2 C 0.9965(4) 1.1862(4) 0.7927(4) 0.0390(13) Uani 1 1 d . . .
C3 C 1.0027(4) 1.0867(4) 0.7863(4) 0.0354(12) Uani 1 1 d . A .
H3 H 1.0682 1.0916 0.8169 0.080 Uiso 1 1 calc . . .
C4 C 0.9107(4) 0.9802(4) 0.7340(3) 0.0258(10) Uani 1 1 d . . .
C5 C 0.8141(4) 0.9775(4) 0.6901(4) 0.0344(12) Uani 1 1 d . A .
H5 H 0.7510 0.9074 0.6560 0.080 Uiso 1 1 calc . . .
C6 C 0.8095(4) 1.0775(4) 0.6958(4) 0.0383(13) Uani 1 1 d . . .
H6 H 0.7443 1.0723 0.6642 0.080 Uiso 1 1 calc . . .
C7 C 0.9206(4) 0.8704(4) 0.7203(3) 0.0273(10) Uani 1 1 d . A .
C8 C 0.8928(4) 1.2875(4) 0.7449(4) 0.0307(11) Uani 1 1 d . . .
C9 C 0.8548(5) 1.3658(5) 0.8117(4) 0.0419(14) Uani 1 1 d . A .
C10 C 0.8367(5) 1.4512(4) 0.7996(4) 0.0396(13) Uani 1 1 d . . .
H10 H 0.8090 1.4999 0.8456 0.080 Uiso 1 1 calc . . .
C11 C 0.8602(4) 1.4628(4) 0.7191(4) 0.0266(10) Uani 1 1 d . A .
C12 C 0.9012(5) 1.3873(5) 0.6516(4) 0.0389(13) Uani 1 1 d . . .
H12 H 0.9197 1.3953 0.5978 0.080 Uiso 1 1 calc . . .
C13 C 0.9149(5) 1.3003(5) 0.6637(4) 0.0408(13) Uani 1 1 d . A .
H13 H 0.9395 1.2494 0.6163 0.080 Uiso 1 1 calc . . .
C14 C 0.8335(4) 1.5482(4) 0.6977(4) 0.0260(10) Uani 1 1 d . . .
C15 C 0.6775(4) 0.9570(4) 0.3697(4) 0.0326(11) Uani 1 1 d . B .
C16 C 0.6104(4) 0.8686(4) 0.3898(4) 0.0337(11) Uani 1 1 d . . .
C17 C 0.6575(4) 0.8109(4) 0.4198(4) 0.0360(12) Uani 1 1 d . . .
H17 H 0.6105 0.7528 0.4325 0.080 Uiso 1 1 calc . . .
C18 C 0.7768(4) 0.8410(4) 0.4308(3) 0.0279(10) Uani 1 1 d . . .
C19 C 0.8438(4) 0.9265(4) 0.4089(4) 0.0377(12) Uani 1 1 d . . .
H19 H 0.9223 0.9463 0.4146 0.080 Uiso 1 1 calc . . .
C20 C 0.7953(4) 0.9823(5) 0.3788(4) 0.0405(13) Uani 1 1 d . . .
H20 H 0.8423 1.0384 0.3640 0.080 Uiso 1 1 calc . . .
C21 C 0.8316(4) 0.7851(4) 0.4682(3) 0.0294(11) Uani 1 1 d . . .
C22 C 0.6347(4) 1.0358(4) 0.3550(4) 0.0346(12) Uani 1 1 d . . .
C23 C 0.5628(5) 1.0111(4) 0.2740(4) 0.0426(13) Uani 1 1 d . B .
C24 C 0.5151(5) 1.0858(5) 0.2737(4) 0.0411(13) Uani 1 1 d . . .
H24 H 0.4677 1.0661 0.2184 0.080 Uiso 1 1 calc . . .
C25 C 0.5393(4) 1.1905(4) 0.3572(4) 0.0315(11) Uani 1 1 d . B .
C26 C 0.6198(5) 1.2220(4) 0.4348(4) 0.0425(13) Uani 1 1 d . . .
H26 H 0.6432 1.2950 0.4879 0.080 Uiso 1 1 calc . . .
C27 C 0.6659(5) 1.1462(5) 0.4348(4) 0.0431(13) Uani 1 1 d . B .
H27 H 0.7183 1.1691 0.4884 0.080 Uiso 1 1 calc . . .
C28 C 0.4753(4) 1.2641(4) 0.3630(4) 0.0306(11) Uani 1 1 d . . .
C29 C 0.7623(5) 0.9343(5) 0.8981(4) 0.0445(14) Uani 1 1 d . . .
H29 H 0.7270 0.9504 0.8577 0.080 Uiso 1 1 calc . . .
C30 C 0.8250(6) 0.8460(5) 0.9500(5) 0.0625(19) Uani 1 1 d . . .
H30 H 0.8419 0.7890 0.9537 0.080 Uiso 1 1 calc . . .
C31 C 0.8556(8) 0.9554(6) 1.0231(5) 0.086(3) Uani 1 1 d . . .
H31 H 0.8968 0.9867 1.0846 0.080 Uiso 1 1 calc . . .
C32 C 0.8216(8) 1.1323(5) 1.0402(5) 0.081(2) Uani 1 1 d . . .
H32A H 0.8266 1.1620 0.9950 0.080 Uiso 1 1 calc . . .
H32B H 0.8911 1.1806 1.0893 0.080 Uiso 1 1 calc . . .
C33 C 0.7181(7) 1.1396(6) 1.0871(6) 0.080(2) Uani 1 1 d . C .
H33A H 0.7313 1.1436 1.1492 0.080 Uiso 1 1 calc . . .
H33B H 0.6508 1.0695 1.0475 0.080 Uiso 1 1 calc . . .
C34 C 0.6940(8) 1.2458(7) 1.1012(6) 0.095(3) Uani 1 1 d . . .
C35 C 0.8172(12) 1.3669(14) 1.1613(13) 0.0655(8) Uani 0.50 1 d PU C 1
C35' C 0.7730(12) 1.3554(15) 1.1625(13) 0.0655(8) Uani 0.50 1 d PU C 2
C36 C 0.7740(6) 1.4729(5) 1.3356(4) 0.0590(18) Uani 1 1 d . . .
H36 H 0.7357 1.5113 1.3227 0.080 Uiso 1 1 calc . . .
C37 C 0.8557(5) 1.4149(5) 1.4069(4) 0.0439(14) Uani 1 1 d . . .
H37 H 0.8864 1.4074 1.4558 0.080 Uiso 1 1 calc . . .
C38 C 0.8578(6) 1.3554(5) 1.3136(4) 0.0525(16) Uani 1 1 d . C .
H38 H 0.8877 1.2999 1.2864 0.080 Uiso 1 1 calc . . .
C39 C 0.5387(5) 0.6346(5) 0.8604(5) 0.0550(16) Uani 1 1 d . . .
H39 H 0.5754 0.7093 0.9112 0.080 Uiso 1 1 calc . . .
C40 C 0.4932(7) 0.4856(6) 0.7246(6) 0.077(2) Uani 1 1 d . . .
H40 H 0.4917 0.4361 0.6612 0.080 Uiso 1 1 calc . . .
C41 C 0.4237(7) 0.4548(6) 0.7802(6) 0.074(2) Uani 1 1 d . . .
H41 H 0.3672 0.3819 0.7624 0.080 Uiso 1 1 calc . . .
C42 C 0.4055(6) 0.5556(6) 0.9522(5) 0.0654(19) Uani 1 1 d . . .
H42A H 0.3227 0.5271 0.9375 0.080 Uiso 1 1 calc . . .
H42B H 0.4354 0.6355 1.0024 0.080 Uiso 1 1 calc . . .
C43 C 0.4395(6) 0.4821(9) 0.9884(7) 0.094(3) Uani 1 1 d . . .
H43A H 0.4078 0.4873 1.0450 0.080 Uiso 1 1 calc . . .
H43B H 0.4056 0.4017 0.9391 0.080 Uiso 1 1 calc . . .
H1B H 0.610(4) 0.4854(17) 0.548(4) 0.080 Uiso 1 1 d D . .
H2B H 0.993(2) 0.766(4) 0.530(4) 0.080 Uiso 1 1 d D . .
H1A H 0.595(4) 0.596(4) 0.563(5) 0.080 Uiso 1 1 d D . .
H2A H 1.026(2) 0.762(4) 0.6244(15) 0.080 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'
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'
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
N9 Ni1 N5 94.90(17) . . ?
N9 Ni1 O3 87.87(15) . 1_545 ?
N5 Ni1 O3 92.05(15) . 1_545 ?
N9 Ni1 O12 88.61(15) . 2_676 ?
N5 Ni1 O12 88.94(15) . 2_676 ?
O3 Ni1 O12 176.41(13) 1_545 2_676 ?
N9 Ni1 O1 173.37(15) . . ?
N5 Ni1 O1 91.65(14) . . ?
O3 Ni1 O1 92.91(12) 1_545 . ?
O12 Ni1 O1 90.51(12) 2_676 . ?
N9 Ni1 O17 96.84(15) . . ?
N5 Ni1 O17 167.68(14) . . ?
O3 Ni1 O17 92.09(12) 1_545 . ?
O12 Ni1 O17 87.64(12) 2_676 . ?
O1 Ni1 O17 76.55(12) . . ?
O4 Ni2 N7 88.55(15) 1_545 1_544 ?
O4 Ni2 O9 174.84(14) 1_545 . ?
N7 Ni2 O9 90.66(15) 1_544 . ?
O4 Ni2 O18 90.24(13) 1_545 . ?
N7 Ni2 O18 89.54(15) 1_544 . ?
O9 Ni2 O18 94.86(13) . . ?
O4 Ni2 O17 85.85(13) 1_545 . ?
N7 Ni2 O17 101.41(15) 1_544 . ?
O9 Ni2 O17 89.31(12) . . ?
O18 Ni2 O17 168.25(14) . . ?
O4 Ni2 O1 96.01(13) 1_545 . ?
N7 Ni2 O1 175.44(14) 1_544 . ?
O9 Ni2 O1 84.80(12) . . ?
O18 Ni2 O1 90.39(13) . . ?
O17 Ni2 O1 79.03(12) . . ?
C7 O1 Ni2 124.2(3) . . ?
C7 O1 Ni1 130.2(3) . . ?
Ni2 O1 Ni1 98.32(12) . . ?
C14 O3 Ni1 125.9(3) . 1_565 ?
C14 O4 Ni2 131.6(3) . 1_565 ?
O6 N1 O5 120.2(13) . . ?
O6 N1 C2 117.9(11) . . ?
O5 N1 C2 122.0(11) . . ?
O6' N1' O5' 119.2(12) . . ?
O6' N1' C2 122.9(11) . . ?
O5' N1' C2 118.0(10) . . ?
O7 N2 O8 115.4(14) . . ?
O7 N2 C9 119.6(12) . . ?
O8 N2 C9 123.4(12) . . ?
O7' N2' O8' 113.1(14) . . ?
O7' N2' C9 122.9(13) . . ?
O8' N2' C9 123.7(13) . . ?
C21 O9 Ni2 125.2(3) . . ?
C28 O12 Ni1 130.6(3) . 2_676 ?
Ni2 O17 Ni1 95.43(12) . . ?
Ni2 O17 H1B 113(3) . . ?
Ni1 O17 H1B 127(4) . . ?
Ni2 O17 H1A 119(4) . . ?
Ni1 O17 H1A 96(4) . . ?
H1B O17 H1A 106(3) . . ?
Ni2 O18 H2B 101.7(15) . . ?
Ni2 O18 H2A 104.0(15) . . ?
H2B O18 H2A 100(2) . . ?
O13 N3 O14 122.5(5) . . ?
O13 N3 C16 117.8(5) . . ?
O14 N3 C16 119.6(5) . . ?
O15' N4 O16' 122.5(8) . . ?
O15' N4 O16 114.8(8) . . ?
O16' N4 O16 37.5(5) . . ?
O15' N4 O15 34.0(5) . . ?
O16' N4 O15 107.9(8) . . ?
O16 N4 O15 124.2(7) . . ?
O15' N4 C23 118.0(6) . . ?
O16' N4 C23 118.9(7) . . ?
O16 N4 C23 117.9(7) . . ?
O15 N4 C23 117.8(6) . . ?
C29 N5 C30 104.6(5) . . ?
C29 N5 Ni1 124.5(4) . . ?
C30 N5 Ni1 130.9(4) . . ?
C29 N6 C31 106.5(5) . . ?
C29 N6 C32 125.5(5) . . ?
C31 N6 C32 128.1(6) . . ?
C36 N7 C37 104.4(4) . . ?
C36 N7 Ni2 126.9(3) . 1_566 ?
C37 N7 Ni2 125.7(4) . 1_566 ?
C36 N8 C38 106.7(5) . . ?
C36 N8 C35' 121.0(8) . . ?
C38 N8 C35' 131.9(8) . . ?
C36 N8 C35 131.2(7) . . ?
C38 N8 C35 120.6(7) . . ?
C35' N8 C35 19.8(7) . . ?
C39 N9 C40 104.3(5) . . ?
C39 N9 Ni1 126.0(4) . . ?
C40 N9 Ni1 129.3(4) . . ?
C41 N10 C39 107.1(5) . . ?
C41 N10 C42 126.5(5) . . ?
C39 N10 C42 126.1(6) . . ?
C2 C1 C6 116.3(4) . . ?
C2 C1 C8 125.8(4) . . ?
C6 C1 C8 117.7(4) . . ?
C3 C2 C1 123.1(4) . . ?
C3 C2 N1 117.2(6) . . ?
C1 C2 N1 119.0(6) . . ?
C3 C2 N1' 113.6(6) . . ?
C1 C2 N1' 121.3(6) . . ?
N1 C2 N1' 23.0(6) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 117.9(4) . . ?
C3 C4 C7 120.1(4) . . ?
C5 C4 C7 121.9(4) . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
O2 C7 O1 124.9(4) . . ?
O2 C7 C4 118.8(4) . . ?
O1 C7 C4 116.2(4) . . ?
C9 C8 C13 115.7(4) . . ?
C9 C8 C1 126.2(4) . . ?
C13 C8 C1 117.8(4) . . ?
C8 C9 C10 123.7(5) . . ?
C8 C9 N2' 117.7(7) . . ?
C10 C9 N2' 117.4(7) . . ?
C8 C9 N2 118.1(7) . . ?
C10 C9 N2 117.1(7) . . ?
N2' C9 N2 22.3(6) . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 118.2(4) . . ?
C10 C11 C14 122.1(4) . . ?
C12 C11 C14 119.5(4) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 121.6(4) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
O4 C14 O3 127.1(4) . . ?
O4 C14 C11 116.0(4) . . ?
O3 C14 C11 116.9(4) . . ?
C20 C15 C16 116.2(4) . . ?
C20 C15 C22 119.0(4) . . ?
C16 C15 C22 124.1(4) . . ?
C17 C16 C15 122.5(4) . . ?
C17 C16 N3 117.2(4) . . ?
C15 C16 N3 120.2(4) . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 118.5(4) . . ?
C19 C18 C21 120.3(4) . . ?
C17 C18 C21 121.1(4) . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C15 122.2(4) . . ?
C19 C20 H20 118.9 . . ?
C15 C20 H20 118.9 . . ?
O10 C21 O9 124.9(4) . . ?
O10 C21 C18 117.5(4) . . ?
O9 C21 C18 117.6(4) . . ?
C23 C22 C27 116.2(4) . . ?
C23 C22 C15 128.1(5) . . ?
C27 C22 C15 115.6(4) . . ?
C24 C23 C22 122.9(5) . . ?
C24 C23 N4 117.2(5) . . ?
C22 C23 N4 119.9(4) . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 118.3(4) . . ?
C26 C25 C28 121.5(4) . . ?
C24 C25 C28 120.2(4) . . ?
C25 C26 C27 121.4(5) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 121.2(5) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
O12 C28 O11 125.9(4) . . ?
O12 C28 C25 117.9(4) . . ?
O11 C28 C25 116.0(4) . . ?
N6 C29 N5 112.9(5) . . ?
N6 C29 H29 123.6 . . ?
N5 C29 H29 123.6 . . ?
N5 C30 C31 109.8(5) . . ?
N5 C30 H30 125.1 . . ?
C31 C30 H30 125.1 . . ?
C30 C31 N6 106.3(6) . . ?
C30 C31 H31 126.9 . . ?
N6 C31 H31 126.9 . . ?
N6 C32 C33 112.2(6) . . ?
N6 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
N6 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 113.5(7) . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C35' C34 C33 119.6(10) . . ?
C35' C34 C35 15.6(9) . . ?
C33 C34 C35 108.2(8) . . ?
N8 C35 C34 99.8(9) . . ?
C34 C35' N8 121.0(13) . . ?
N7 C36 N8 112.1(5) . . ?
N7 C36 H36 124.0 . . ?
N8 C36 H36 124.0 . . ?
C38 C37 N7 111.7(5) . . ?
C38 C37 H37 124.2 . . ?
N7 C37 H37 124.2 . . ?
C37 C38 N8 105.2(5) . . ?
C37 C38 H38 127.4 . . ?
N8 C38 H38 127.4 . . ?
N9 C39 N10 111.5(6) . . ?
N9 C39 H39 124.3 . . ?
N10 C39 H39 124.3 . . ?
C41 C40 N9 110.4(6) . . ?
C41 C40 H40 124.8 . . ?
N9 C40 H40 124.8 . . ?
N10 C41 C40 106.8(6) . . ?
N10 C41 H41 126.6 . . ?
C40 C41 H41 126.6 . . ?
N10 C42 C43 110.5(6) . . ?
N10 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
N10 C42 H42B 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C43 C43 C42 113.5(9) 2_667 . ?
C43 C43 H43A 108.9 2_667 . ?
C42 C43 H43A 108.9 . . ?
C43 C43 H43B 108.9 2_667 . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
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 N9 2.042(4) . ?
Ni1 N5 2.065(4) . ?
Ni1 O3 2.068(3) 1_545 ?
Ni1 O12 2.114(3) 2_676 ?
Ni1 O1 2.127(3) . ?
Ni1 O17 2.225(3) . ?
Ni2 O4 2.045(3) 1_545 ?
Ni2 N7 2.067(4) 1_544 ?
Ni2 O9 2.072(3) . ?
Ni2 O18 2.098(3) . ?
Ni2 O17 2.118(3) . ?
Ni2 O1 2.120(3) . ?
O1 C7 1.293(5) . ?
O2 C7 1.243(5) . ?
O3 C14 1.270(5) . ?
O3 Ni1 2.068(3) 1_565 ?
O4 C14 1.262(5) . ?
O4 Ni2 2.045(3) 1_565 ?
N1 O6 1.199(14) . ?
N1 O5 1.217(14) . ?
N1 C2 1.494(14) . ?
N1' O6' 1.195(14) . ?
N1' O5' 1.214(14) . ?
N1' C2 1.502(13) . ?
N2 O7 1.176(15) . ?
N2 O8 1.194(15) . ?
N2 C9 1.526(15) . ?
N2' O7' 1.142(14) . ?
N2' O8' 1.143(15) . ?
N2' C9 1.472(15) . ?
O9 C21 1.281(5) . ?
O10 C21 1.243(6) . ?
O11 C28 1.269(6) . ?
O12 C28 1.252(6) . ?
O12 Ni1 2.114(3) 2_676 ?
O13 N3 1.221(6) . ?
O14 N3 1.230(6) . ?
O15 N4 1.316(11) . ?
O16 N4 1.256(10) . ?
O15' N4 1.220(10) . ?
O16' N4 1.249(10) . ?
O17 H1B 0.976(19) . ?
O17 H1A 0.980(19) . ?
O18 H2B 1.037(19) . ?
O18 H2A 1.012(19) . ?
N3 C16 1.475(6) . ?
N4 C23 1.470(7) . ?
N5 C29 1.325(6) . ?
N5 C30 1.354(7) . ?
N6 C29 1.317(7) . ?
N6 C31 1.365(8) . ?
N6 C32 1.511(8) . ?
N7 C36 1.299(7) . ?
N7 C37 1.371(6) . ?
N7 Ni2 2.067(4) 1_566 ?
N8 C36 1.363(7) . ?
N8 C38 1.367(7) . ?
N8 C35' 1.503(18) . ?
N8 C35 1.567(18) . ?
N9 C39 1.326(7) . ?
N9 C40 1.356(8) . ?
N10 C41 1.332(8) . ?
N10 C39 1.347(7) . ?
N10 C42 1.481(8) . ?
C1 C2 1.395(7) . ?
C1 C6 1.399(7) . ?
C1 C8 1.511(6) . ?
C2 C3 1.394(6) . ?
C3 C4 1.390(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(6) . ?
C4 C7 1.522(6) . ?
C5 C6 1.397(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.390(7) . ?
C8 C13 1.394(7) . ?
C9 C10 1.397(6) . ?
C10 C11 1.379(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(6) . ?
C11 C14 1.530(6) . ?
C12 C13 1.393(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C20 1.406(7) . ?
C15 C16 1.407(7) . ?
C15 C22 1.503(6) . ?
C16 C17 1.394(6) . ?
C17 C18 1.413(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(6) . ?
C18 C21 1.508(6) . ?
C19 C20 1.384(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C23 1.402(7) . ?
C22 C27 1.409(7) . ?
C23 C24 1.398(7) . ?
C24 C25 1.401(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(7) . ?
C25 C28 1.512(6) . ?
C26 C27 1.396(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.361(9) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.535(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.559(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35' 1.372(18) . ?
C34 C35 1.703(18) . ?
C36 H36 0.9300 . ?
C37 C38 1.344(8) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.351(9) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.564(11) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C43 1.428(15) 2_667 ?
C43 H43A 0.9700 . ?
C43 H43B 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
O17 H1B O11 0.976(19) 1.92(4) 2.780(5) 145(5) 1_545
O18 H2B O10 1.037(19) 1.62(2) 2.603(4) 156(2) .
O17 H1A O11 0.980(19) 1.59(2) 2.561(4) 171(6) 2_676
O17 H1A O12 0.980(19) 2.52(6) 3.005(4) 110(4) 2_676
O18 H2A O2 1.012(19) 1.94(3) 2.846(5) 148(4) .
O18 H2A O1 1.012(19) 2.72(3) 2.993(4) 95.9(19) .
