#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/41/2234110.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2234110
loop_
_publ_author_name
'Chiniforoshan, Hossein'
'Jazestani, Mehdi'
'Notash, Behrouz'
_publ_section_title
;
 cis-Bis[(4-nitrophenyl)cyanamido-κN¹]bis(1,10-phenanthroline-κ²N,N')nickel(II)
 methanol monosolvate
;
_journal_coeditor_code           BT5812
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m417
_journal_page_last               m418
_journal_paper_doi               10.1107/S1600536812009890
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C7 H4 N3 O2)2 (C12 H8 N2)2], C H4 O'
_chemical_formula_moiety         'C38 H24 N10 Ni O4, C H4 O'
_chemical_formula_sum            'C39 H28 N10 Ni O5'
_chemical_formula_weight         775.40
_chemical_name_systematic
;
cis-Bis[(4-nitrophenyl)cyanamido-κN¹]bis(1,10-phenanthroline-
κ²N,N')nickel(II) methanol monosolvate
;
_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                103.54(3)
_cell_angle_beta                 92.96(3)
_cell_angle_gamma                99.77(3)
_cell_formula_units_Z            2
_cell_length_a                   10.019(2)
_cell_length_b                   11.307(2)
_cell_length_c                   16.403(3)
_cell_measurement_reflns_used    9512
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.07
_cell_volume                     1772.3(7)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19823
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(X-RED and X-SHAPE; Stoe & Cie, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9512
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²+0.8996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                6693
_reflns_number_total             9512
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5812.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C39 H28 N10 Ni O5 '
_cod_database_code               2234110
_cod_database_fobs_code          2234110
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C39 0.1500(7) 0.3400(5) 0.7660(5) 0.146(3) Uani d . 1 1
H H39A 0.2378 0.3493 0.7450 0.219 Uiso calc R 1 1
H H39B 0.1205 0.2554 0.7678 0.219 Uiso calc R 1 1
H H39C 0.1557 0.3928 0.8217 0.219 Uiso calc R 1 1
O O1 0.8551(5) 0.7156(4) 1.0013(4) 0.197(3) Uani d . 1 1
O O2 1.0049(4) 0.6144(4) 0.9548(3) 0.1357(15) Uani d . 1 1
Ni Ni1 0.62348(4) -0.11112(3) 0.714358(19) 0.04018(11) Uani d . 1 1
N N2 0.7128(2) -0.2733(2) 0.68911(13) 0.0435(5) Uani d . 1 1
N N3 0.4682(2) -0.2034(2) 0.77044(14) 0.0484(5) Uani d . 1 1
N N1 0.5513(2) -0.1913(2) 0.58779(13) 0.0449(5) Uani d . 1 1
N N4 0.7020(2) -0.0547(2) 0.83983(13) 0.0445(5) Uani d . 1 1
N N8 0.7899(3) -0.0105(3) 0.67656(16) 0.0583(6) Uani d . 1 1
N N5 0.5203(3) 0.0329(2) 0.72202(17) 0.0590(6) Uani d . 1 1
C C12 0.6933(3) -0.3347(2) 0.60642(15) 0.0418(5) Uani d . 1 1
C C5 0.5907(3) -0.3441(3) 0.46523(17) 0.0538(7) Uani d . 1 1
C C24 0.6222(3) -0.1045(3) 0.89187(16) 0.0469(6) Uani d . 1 1
C C13 0.4963(3) -0.1838(3) 0.85447(17) 0.0490(6) Uani d . 1 1
C C11 0.7872(3) -0.3163(3) 0.74050(18) 0.0532(7) Uani d . 1 1
H H11 0.8019 -0.2746 0.7972 0.064 Uiso calc R 1 1
C C20 0.6575(4) -0.0808(3) 0.97889(18) 0.0628(9) Uani d . 1 1
C C6 0.6549(4) -0.4473(3) 0.4333(2) 0.0713(10) Uani d . 1 1
H H6 0.6451 -0.4833 0.3757 0.086 Uiso calc R 1 1
C C1 0.6097(3) -0.2884(2) 0.55207(15) 0.0438(6) Uani d . 1 1
N N9 0.8915(3) 0.1479(2) 0.60677(15) 0.0534(6) Uani d . 1 1
C C38 0.8241(3) 0.0062(3) 0.46698(18) 0.0505(6) Uani d . 1 1
H H38 0.7834 -0.0565 0.4906 0.061 Uiso calc R 1 1
C C22 0.8588(4) 0.0513(3) 0.9591(2) 0.0735(10) Uani d . 1 1
H H22 0.9395 0.1066 0.9805 0.088 Uiso calc R 1 1
C C33 0.8870(3) 0.1206(3) 0.51983(17) 0.0460(6) Uani d . 1 1
C C8 0.7502(3) -0.4389(3) 0.57381(19) 0.0540(7) Uani d . 1 1
C C14 0.3505(3) -0.2741(3) 0.7350(2) 0.0651(9) Uani d . 1 1
H H14 0.3292 -0.2865 0.6774 0.078 Uiso calc R 1 1
C C32 0.8361(3) 0.0614(3) 0.64100(17) 0.0486(6) Uani d . 1 1
C C36 0.8833(3) 0.0780(3) 0.34610(17) 0.0502(6) Uani d . 1 1
C C35 0.9464(3) 0.1919(3) 0.39645(19) 0.0571(7) Uani d . 1 1
H H35 0.9871 0.2539 0.3722 0.069 Uiso calc R 1 1
C C34 0.9486(3) 0.2129(3) 0.48241(19) 0.0546(7) Uani d . 1 1
H H34 0.9915 0.2893 0.5163 0.065 Uiso calc R 1 1
C C37 0.8216(3) -0.0150(3) 0.38064(18) 0.0532(7) Uani d . 1 1
H H37 0.7790 -0.0911 0.3461 0.064 Uiso calc R 1 1
C C23 0.8176(3) 0.0209(3) 0.87307(19) 0.0561(7) Uani d . 1 1
H H23 0.8735 0.0551 0.8377 0.067 Uiso calc R 1 1
C C2 0.4720(3) -0.1491(3) 0.53848(19) 0.0578(7) Uani d . 1 1
H H2 0.4306 -0.0834 0.5627 0.069 Uiso calc R 1 1
C C3 0.4480(4) -0.1994(3) 0.4516(2) 0.0665(9) Uani d . 1 1
H H3 0.3917 -0.1674 0.4189 0.080 Uiso calc R 1 1
C C19 0.5667(6) -0.1375(4) 1.0287(2) 0.0860(13) Uani d . 1 1
H H19 0.5901 -0.1234 1.0862 0.103 Uiso calc R 1 1
C C9 0.8266(4) -0.4821(3) 0.6308(2) 0.0634(8) Uani d . 1 1
H H9 0.8647 -0.5520 0.6121 0.076 Uiso calc R 1 1
C C21 0.7808(5) 0.0001(4) 1.0112(2) 0.0774(11) Uani d . 1 1
H H21 0.8089 0.0185 1.0685 0.093 Uiso calc R 1 1
C C17 0.4077(4) -0.2368(3) 0.9054(2) 0.0660(9) Uani d . 1 1
C C10 0.8445(4) -0.4207(3) 0.7137(2) 0.0625(8) Uani d . 1 1
H H10 0.8948 -0.4486 0.7522 0.075 Uiso calc R 1 1
O O3 0.9376(3) 0.1389(3) 0.22532(15) 0.0832(8) Uani d . 1 1
N N10 0.8849(3) 0.0551(3) 0.25539(16) 0.0626(7) Uani d . 1 1
O O4 0.8363(4) -0.0475(3) 0.21191(16) 0.1014(10) Uani d . 1 1
C C4 0.5077(4) -0.2955(3) 0.41506(18) 0.0659(9) Uani d . 1 1
H H4 0.4936 -0.3287 0.3571 0.079 Uiso calc R 1 1
C C7 0.7291(4) -0.4929(3) 0.4848(2) 0.0706(9) Uani d . 1 1
H H7 0.7677 -0.5612 0.4622 0.085 Uiso calc R 1 1
C C18 0.4481(6) -0.2108(4) 0.9942(3) 0.0871(14) Uani d . 1 1
H H18 0.3906 -0.2458 1.0285 0.104 Uiso calc R 1 1
C C15 0.2576(4) -0.3304(4) 0.7812(4) 0.0866(13) Uani d . 1 1
H H15 0.1766 -0.3807 0.7544 0.104 Uiso calc R 1 1
C C16 0.2862(4) -0.3115(4) 0.8657(3) 0.0862(13) Uani d . 1 1
H H16 0.2244 -0.3485 0.8970 0.103 Uiso calc R 1 1
N N6 0.4741(3) 0.2393(2) 0.78229(17) 0.0612(7) Uani d . 1 1
C C25 0.5024(3) 0.1317(3) 0.75123(17) 0.0502(7) Uani d . 1 1
C C26 0.5794(3) 0.3316(3) 0.82375(18) 0.0535(7) Uani d . 1 1
C C31 0.7151(4) 0.3199(3) 0.8274(2) 0.0640(8) Uani d . 1 1
H H31 0.7387 0.2463 0.7986 0.077 Uiso calc R 1 1
C C30 0.8150(4) 0.4140(3) 0.8722(3) 0.0731(10) Uani d . 1 1
H H30 0.9053 0.4043 0.8742 0.088 Uiso calc R 1 1
C C29 0.7803(4) 0.5236(3) 0.9144(2) 0.0706(9) Uani d . 1 1
C C27 0.5480(4) 0.4449(3) 0.8667(3) 0.0801(11) Uani d . 1 1
H H27 0.4581 0.4561 0.8646 0.096 Uiso calc R 1 1
N N7 0.8870(5) 0.6246(4) 0.9598(3) 0.1013(12) Uani d . 1 1
C C28 0.6476(5) 0.5385(4) 0.9115(3) 0.0856(12) Uani d . 1 1
H H28 0.6253 0.6127 0.9401 0.103 Uiso calc R 1 1
O O5 0.0518(4) 0.3745(3) 0.7102(3) 0.1121(12) Uani d D 1 1
H H5A 0.001(5) 0.301(4) 0.681(3) 0.14(2) Uiso d D 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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_publ_flag
O5 C39 H39A 109.5 ?
O5 C39 H39B 109.5 ?
H39A C39 H39B 109.5 ?
O5 C39 H39C 109.5 ?
H39A C39 H39C 109.5 ?
H39B C39 H39C 109.5 ?
N5 Ni1 N8 90.67(12) n
N5 Ni1 N4 94.32(10) n
N8 Ni1 N4 92.39(10) n
N5 Ni1 N1 93.16(10) n
N8 Ni1 N1 89.69(10) n
N4 Ni1 N1 172.22(9) n
N5 Ni1 N3 89.86(11) n
N8 Ni1 N3 171.74(10) n
N4 Ni1 N3 79.35(10) ?
N1 Ni1 N3 98.51(10) ?
N5 Ni1 N2 171.53(9) ?
N8 Ni1 N2 91.08(10) ?
N4 Ni1 N2 93.89(9) ?
N1 Ni1 N2 78.56(9) ?
N3 Ni1 N2 89.59(9) ?
C11 N2 C12 117.8(2) ?
C11 N2 Ni1 129.65(19) ?
C12 N2 Ni1 112.50(17) ?
C14 N3 C13 118.2(3) ?
C14 N3 Ni1 129.1(2) ?
C13 N3 Ni1 112.70(19) ?
C2 N1 C1 118.3(2) ?
C2 N1 Ni1 127.8(2) ?
C1 N1 Ni1 113.33(17) ?
C23 N4 C24 118.1(2) ?
C23 N4 Ni1 128.3(2) ?
C24 N4 Ni1 113.61(18) ?
C32 N8 Ni1 150.6(3) n
C25 N5 Ni1 153.2(2) n
N2 C12 C8 122.8(3) ?
N2 C12 C1 116.9(2) ?
C8 C12 C1 120.2(2) ?
C4 C5 C1 117.4(3) ?
C4 C5 C6 124.0(3) ?
C1 C5 C6 118.6(3) ?
N4 C24 C20 123.0(3) ?
N4 C24 C13 116.9(2) ?
C20 C24 C13 120.1(3) ?
N3 C13 C17 122.9(3) ?
N3 C13 C24 117.4(2) ?
C17 C13 C24 119.7(3) ?
N2 C11 C10 123.1(3) ?
N2 C11 H11 118.5 ?
C10 C11 H11 118.5 ?
C21 C20 C24 116.8(3) ?
C21 C20 C19 124.3(3) ?
C24 C20 C19 118.9(4) ?
C7 C6 C5 121.4(3) ?
C7 C6 H6 119.3 ?
C5 C6 H6 119.3 ?
N1 C1 C5 122.5(3) ?
N1 C1 C12 117.7(2) ?
C5 C1 C12 119.8(3) ?
C32 N9 C33 117.8(2) ?
C37 C38 C33 121.1(3) ?
C37 C38 H38 119.4 ?
C33 C38 H38 119.4 ?
C21 C22 C23 119.7(3) ?
C21 C22 H22 120.2 ?
C23 C22 H22 120.2 ?
N9 C33 C38 123.8(3) ?
N9 C33 C34 118.1(3) ?
C38 C33 C34 118.1(3) ?
C9 C8 C12 117.4(3) ?
C9 C8 C7 124.3(3) ?
C12 C8 C7 118.3(3) ?
N3 C14 C15 122.3(4) ?
N3 C14 H14 118.9 ?
C15 C14 H14 118.9 ?
N8 C32 N9 175.6(3) ?
C37 C36 C35 121.2(3) ?
C37 C36 N10 119.4(3) ?
C35 C36 N10 119.3(3) ?
C34 C35 C36 119.5(3) ?
C34 C35 H35 120.2 ?
C36 C35 H35 120.2 ?
C35 C34 C33 120.9(3) ?
C35 C34 H34 119.6 ?
C33 C34 H34 119.6 ?
C38 C37 C36 119.1(3) ?
C38 C37 H37 120.4 ?
C36 C37 H37 120.4 ?
N4 C23 C22 122.5(3) ?
N4 C23 H23 118.7 ?
C22 C23 H23 118.7 ?
N1 C2 C3 122.6(3) ?
N1 C2 H2 118.7 ?
C3 C2 H2 118.7 ?
C4 C3 C2 119.5(3) ?
C4 C3 H3 120.3 ?
C2 C3 H3 120.3 ?
C18 C19 C20 121.2(3) ?
C18 C19 H19 119.4 ?
C20 C19 H19 119.4 ?
C10 C9 C8 119.4(3) ?
C10 C9 H9 120.3 ?
C8 C9 H9 120.3 ?
C22 C21 C20 119.9(3) ?
C22 C21 H21 120.1 ?
C20 C21 H21 120.1 ?
C16 C17 C13 117.1(4) ?
C16 C17 C18 124.5(4) ?
C13 C17 C18 118.4(4) ?
C9 C10 C11 119.6(3) ?
C9 C10 H10 120.2 ?
C11 C10 H10 120.2 ?
O4 N10 O3 122.2(3) ?
O4 N10 C36 118.9(3) ?
O3 N10 C36 118.9(3) ?
C3 C4 C5 119.6(3) ?
C3 C4 H4 120.2 ?
C5 C4 H4 120.2 ?
C6 C7 C8 121.6(3) ?
C6 C7 H7 119.2 ?
C8 C7 H7 119.2 ?
C19 C18 C17 121.6(3) ?
C19 C18 H18 119.2 ?
C17 C18 H18 119.2 ?
C16 C15 C14 119.6(4) ?
C16 C15 H15 120.2 ?
C14 C15 H15 120.2 ?
C15 C16 C17 119.9(4) ?
C15 C16 H16 120.0 ?
C17 C16 H16 120.0 ?
C25 N6 C26 117.3(3) ?
N5 C25 N6 176.2(4) ?
N6 C26 C31 124.4(3) ?
N6 C26 C27 118.0(3) ?
C31 C26 C27 117.6(3) ?
C30 C31 C26 121.5(3) ?
C30 C31 H31 119.2 ?
C26 C31 H31 119.2 ?
C31 C30 C29 119.3(4) ?
C31 C30 H30 120.3 ?
C29 C30 H30 120.3 ?
C28 C29 C30 120.6(4) ?
C28 C29 N7 120.2(4) ?
C30 C29 N7 119.2(4) ?
C28 C27 C26 120.7(4) ?
C28 C27 H27 119.6 ?
C26 C27 H27 119.6 ?
O1 N7 O2 122.1(5) ?
O1 N7 C29 118.6(5) ?
O2 N7 C29 119.4(4) ?
C27 C28 C29 120.2(3) ?
C27 C28 H28 119.9 ?
C29 C28 H28 119.9 ?
C39 O5 H5A 104(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C39 O5 1.471(7) ?
C39 H39A 0.9600 ?
C39 H39B 0.9600 ?
C39 H39C 0.9600 ?
O1 N7 1.195(6) ?
O2 N7 1.212(5) ?
Ni1 N5 2.056(3) n
Ni1 N8 2.062(3) n
Ni1 N4 2.076(2) n
Ni1 N1 2.097(2) n
Ni1 N3 2.098(2) n
Ni1 N2 2.139(2) n
N2 C11 1.323(3) ?
N2 C12 1.358(3) ?
N3 C14 1.326(4) ?
N3 C13 1.351(4) ?
N1 C2 1.325(4) ?
N1 C1 1.358(3) ?
N4 C23 1.322(4) ?
N4 C24 1.352(4) ?
N8 C32 1.157(4) n
N5 C25 1.156(4) n
C12 C8 1.402(4) ?
C12 C1 1.435(4) ?
C5 C4 1.402(5) ?
C5 C1 1.405(4) ?
C5 C6 1.433(5) ?
C24 C20 1.404(4) ?
C24 C13 1.432(4) ?
C13 C17 1.407(4) ?
C11 C10 1.390(4) ?
C11 H11 0.9300 ?
C20 C21 1.403(6) ?
C20 C19 1.425(6) ?
C6 C7 1.342(5) ?
C6 H6 0.9300 ?
N9 C32 1.297(4) n
N9 C33 1.383(3) ?
C38 C37 1.378(4) ?
C38 C33 1.402(4) ?
C38 H38 0.9300 ?
C22 C21 1.350(6) ?
C22 C23 1.395(4) ?
C22 H22 0.9300 ?
C33 C34 1.402(4) ?
C8 C9 1.401(5) ?
C8 C7 1.434(4) ?
C14 C15 1.394(6) ?
C14 H14 0.9300 ?
C36 C37 1.380(4) ?
C36 C35 1.383(4) ?
C36 N10 1.451(4) ?
C35 C34 1.372(4) ?
C35 H35 0.9300 ?
C34 H34 0.9300 ?
C37 H37 0.9300 ?
C23 H23 0.9300 ?
C2 C3 1.397(4) ?
C2 H2 0.9300 ?
C3 C4 1.360(5) ?
C3 H3 0.9300 ?
C19 C18 1.340(6) ?
C19 H19 0.9300 ?
C9 C10 1.362(5) ?
C9 H9 0.9300 ?
C21 H21 0.9300 ?
C17 C16 1.390(6) ?
C17 C18 1.438(6) ?
C10 H10 0.9300 ?
O3 N10 1.224(4) ?
N10 O4 1.215(4) ?
C4 H4 0.9300 ?
C7 H7 0.9300 ?
C18 H18 0.9300 ?
C15 C16 1.360(7) ?
C15 H15 0.9300 ?
C16 H16 0.9300 ?
N6 C25 1.289(4) n
N6 C26 1.373(4) ?
C26 C31 1.388(5) ?
C26 C27 1.406(4) ?
C31 C30 1.368(5) ?
C31 H31 0.9300 ?
C30 C29 1.380(5) ?
C30 H30 0.9300 ?
C29 C28 1.368(6) ?
C29 N7 1.451(5) ?
C27 C28 1.363(6) ?
C27 H27 0.9300 ?
C28 H28 0.9300 ?
O5 H5A 0.91(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H5A N9 1_455 0.91(3) 1.98(4) 2.883(4) 174(5) y
C39 H39B O4 2_656 0.96 2.55 3.435(7) 152.7 y
C22 H22 O1 2_767 0.93 2.57 3.469(6) 161.9 y
C16 H16 O2 1_445 0.93 2.45 3.312(6) 154.3 y
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
N8 Ni1 N2 C11 94.1(3)
N4 Ni1 N2 C11 1.6(3)
N1 Ni1 N2 C11 -176.5(3)
N3 Ni1 N2 C11 -77.7(3)
N8 Ni1 N2 C12 -82.19(19)
N4 Ni1 N2 C12 -174.66(18)
N1 Ni1 N2 C12 7.27(18)
N3 Ni1 N2 C12 106.04(19)
N5 Ni1 N3 C14 83.3(3)
N4 Ni1 N3 C14 177.7(3)
N1 Ni1 N3 C14 -9.9(3)
N2 Ni1 N3 C14 -88.2(3)
N5 Ni1 N3 C13 -95.8(2)
N4 Ni1 N3 C13 -1.39(19)
N1 Ni1 N3 C13 171.02(19)
N2 Ni1 N3 C13 92.6(2)
N5 Ni1 N1 C2 2.2(3)
N8 Ni1 N1 C2 -88.5(3)
N3 Ni1 N1 C2 92.5(3)
N2 Ni1 N1 C2 -179.6(3)
N5 Ni1 N1 C1 172.90(19)
N8 Ni1 N1 C1 82.2(2)
N3 Ni1 N1 C1 -96.77(19)
N2 Ni1 N1 C1 -8.92(18)
N5 Ni1 N4 C23 -89.7(3)
N8 Ni1 N4 C23 1.1(3)
N3 Ni1 N4 C23 -178.8(3)
N2 Ni1 N4 C23 92.4(3)
N5 Ni1 N4 C24 90.8(2)
N8 Ni1 N4 C24 -178.4(2)
N3 Ni1 N4 C24 1.73(18)
N2 Ni1 N4 C24 -87.13(19)
N5 Ni1 N8 C32 -33.3(5)
N4 Ni1 N8 C32 -127.6(5)
N1 Ni1 N8 C32 59.9(5)
N2 Ni1 N8 C32 138.4(5)
N8 Ni1 N5 C25 -67.7(6)
N4 Ni1 N5 C25 24.7(6)
N1 Ni1 N5 C25 -157.5(6)
N3 Ni1 N5 C25 104.0(6)
C11 N2 C12 C8 -1.1(4)
Ni1 N2 C12 C8 175.6(2)
C11 N2 C12 C1 178.6(2)
Ni1 N2 C12 C1 -4.7(3)
C23 N4 C24 C20 -1.0(4)
Ni1 N4 C24 C20 178.6(2)
C23 N4 C24 C13 178.6(3)
Ni1 N4 C24 C13 -1.8(3)
C14 N3 C13 C17 1.2(4)
Ni1 N3 C13 C17 -179.5(2)
C14 N3 C13 C24 -178.3(3)
Ni1 N3 C13 C24 0.9(3)
N4 C24 C13 N3 0.6(4)
C20 C24 C13 N3 -179.8(3)
N4 C24 C13 C17 -179.0(3)
C20 C24 C13 C17 0.6(4)
C12 N2 C11 C10 -0.5(4)
Ni1 N2 C11 C10 -176.6(2)
N4 C24 C20 C21 1.1(4)
C13 C24 C20 C21 -178.5(3)
N4 C24 C20 C19 180.0(3)
C13 C24 C20 C19 0.4(4)
C4 C5 C6 C7 -177.4(4)
C1 C5 C6 C7 1.8(5)
C2 N1 C1 C5 0.9(4)
Ni1 N1 C1 C5 -170.8(2)
C2 N1 C1 C12 -178.9(3)
Ni1 N1 C1 C12 9.5(3)
C4 C5 C1 N1 0.1(4)
C6 C5 C1 N1 -179.2(3)
C4 C5 C1 C12 179.8(3)
C6 C5 C1 C12 0.6(4)
N2 C12 C1 N1 -3.2(4)
C8 C12 C1 N1 176.5(3)
N2 C12 C1 C5 177.1(3)
C8 C12 C1 C5 -3.2(4)
C32 N9 C33 C38 1.2(4)
C32 N9 C33 C34 -178.9(3)
C37 C38 C33 N9 179.3(3)
C37 C38 C33 C34 -0.6(4)
N2 C12 C8 C9 2.0(4)
C1 C12 C8 C9 -177.7(3)
N2 C12 C8 C7 -176.8(3)
C1 C12 C8 C7 3.5(4)
C13 N3 C14 C15 -1.6(5)
Ni1 N3 C14 C15 179.4(3)
C37 C36 C35 C34 0.3(5)
N10 C36 C35 C34 -178.1(3)
C36 C35 C34 C33 -0.4(5)
N9 C33 C34 C35 -179.4(3)
C38 C33 C34 C35 0.5(5)
C33 C38 C37 C36 0.6(5)
C35 C36 C37 C38 -0.4(5)
N10 C36 C37 C38 178.0(3)
C24 N4 C23 C22 -0.4(4)
Ni1 N4 C23 C22 -179.9(2)
C21 C22 C23 N4 1.7(5)
C1 N1 C2 C3 -1.0(5)
Ni1 N1 C2 C3 169.4(3)
N1 C2 C3 C4 0.0(5)
C21 C20 C19 C18 177.8(4)
C24 C20 C19 C18 -1.1(6)
C12 C8 C9 C10 -1.3(5)
C7 C8 C9 C10 177.4(3)
C23 C22 C21 C20 -1.6(6)
C24 C20 C21 C22 0.2(5)
C19 C20 C21 C22 -178.6(4)
N3 C13 C17 C16 -0.5(5)
C24 C13 C17 C16 179.1(3)
N3 C13 C17 C18 179.4(3)
C24 C13 C17 C18 -1.0(4)
C8 C9 C10 C11 -0.2(5)
N2 C11 C10 C9 1.2(5)
C37 C36 N10 O4 -2.7(5)
C35 C36 N10 O4 175.7(3)
C37 C36 N10 O3 178.6(3)
C35 C36 N10 O3 -2.9(5)
C2 C3 C4 C5 1.0(5)
C1 C5 C4 C3 -1.0(5)
C6 C5 C4 C3 178.2(3)
C5 C6 C7 C8 -1.5(6)
C9 C8 C7 C6 -179.9(4)
C12 C8 C7 C6 -1.2(5)
C20 C19 C18 C17 0.7(6)
C16 C17 C18 C19 -179.8(4)
C13 C17 C18 C19 0.4(6)
N3 C14 C15 C16 1.1(6)
C14 C15 C16 C17 -0.3(6)
C13 C17 C16 C15 0.0(6)
C18 C17 C16 C15 -179.9(4)
C26 N6 C25 N5 18E1(10)
C25 N6 C26 C31 6.4(5)
C25 N6 C26 C27 -172.4(3)
N6 C26 C31 C30 -177.7(3)
C27 C26 C31 C30 1.1(5)
C26 C31 C30 C29 -0.4(5)
C31 C30 C29 C28 -0.2(6)
C31 C30 C29 N7 -178.1(4)
N6 C26 C27 C28 177.7(4)
C31 C26 C27 C28 -1.2(6)
C28 C29 N7 O1 7.7(8)
C30 C29 N7 O1 -174.4(6)
C28 C29 N7 O2 -172.6(5)
C30 C29 N7 O2 5.3(7)
C26 C27 C28 C29 0.6(7)
C30 C29 C28 C27 0.1(7)
N7 C29 C28 C27 178.0(4)
