#------------------------------------------------------------------------------
#$Date: 2022-11-01 11:16:01 +0200 (Tue, 01 Nov 2022) $
#$Revision: 278891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711654.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_7711654
loop_
_publ_author_name
'Wang, Junbei'
'Zhou, Xianju'
'Xiang, Guotao'
'Jiang, Sha'
'Li, Li'
'Wang, Yongjie'
'Li, Yanhong'
'Jing, Chuan'
'Yao, Lu'
'Yang, Hongmei'
'Huang, Yanhao'
'Wang, Feng'
_publ_section_title
;
 The explanation of abnormal thermal quenching of the charge transfer band
 based on thermally coupled levels and applications as temperature sensing
 probes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02744e
_journal_year                    2022
_chemical_formula_moiety         'C113 H88 F8 N48 Ni4 O27'
_chemical_formula_sum            'C113 H88 F8 N48 Ni4 O27'
_chemical_formula_weight         2937.07
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2022-07-16 deposited with the CCDC.	2022-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.765(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.205(6)
_cell_length_b                   16.629(6)
_cell_length_c                   23.492(7)
_cell_measurement_reflns_used    227
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     6121(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47841
_diffrn_reflns_theta_full        25.275
_diffrn_reflns_theta_max         25.791
_diffrn_reflns_theta_min         1.786
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3004
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.0007410
_refine_ls_shift/su_mean         0.0000317
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.57 1.90 0.515 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0825
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0737
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                4600
_reflns_number_total             5835
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.37
_oxford_diffrn_Wilson_scale      1123.51
_oxford_refine_ls_r_factor_ref   0.0516
_oxford_refine_ls_scale          0.047966(4)
_oxford_reflns_number_all        5808
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d2dt02744e2.cif
_cod_data_source_block           I_CCDC5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        6122(4)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7711654
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ni1 Ni 0.29154(3) 0.35281(3) 0.632931(16) 0.0444 1.0000 Uani . . . . . .
N1 N 0.33417(15) 0.23953(16) 0.66858(10) 0.0447 1.0000 Uani . . . . . .
N2 N 0.34770(17) 0.10074(17) 0.67236(12) 0.0556 1.0000 Uani . . . . . .
N3 N 0.37451(17) 0.31415(16) 0.75689(10) 0.0500 1.0000 Uani . . . . . .
N4 N 0.34030(16) 0.37478(16) 0.71785(10) 0.0474 1.0000 Uani . . . . . .
N5 N 0.27181(16) 0.47904(16) 0.63671(12) 0.0506 1.0000 Uani . . . . . .
N6 N 0.39239(15) 0.36834(15) 0.59305(10) 0.0428 1.0000 Uani . . . . . .
N7 N 0.53185(16) 0.38542(17) 0.58569(11) 0.0516 1.0000 Uani . . . . . .
N8 N 0.28146(14) 0.35479(17) 0.50605(10) 0.0453 1.0000 Uani . . . . . .
N9 N 0.23627(15) 0.34080(16) 0.54751(10) 0.0457 1.0000 Uani . . . . . .
N10 N 0.16305(17) 0.32324(16) 0.63325(12) 0.0534 1.0000 Uani . . . . . .
N11 N 0.2481(3) 0.3750(3) 0.8565(2) 0.0974 1.0000 Uani . . . . . .
N12 N 0.5000 0.5557 0.7500 0.0893 1.0000 Uani . . . . . .
N13 N 0.0000 0.5000 0.5000 0.1163 1.0000 Uani DS . . . . .
O1 O 0.2865(2) 0.4368(2) 0.85965(16) 0.1144 1.0000 Uani . . . . . .
O2 O 0.1786(2) 0.3565(3) 0.82677(17) 0.1259 1.0000 Uani . . . . . .
O3 O 0.2923(3) 0.3229(3) 0.8803(2) 0.1312 1.0000 Uani . . . . . .
O4 O 0.5000 0.6281(4) 0.7500 0.1545 1.0000 Uani S T . . . .
O5 O 0.4889(2) 0.5230(3) 0.70432(14) 0.1151 1.0000 Uani . . . . . .
O6 O 0.0366(7) 0.5245(5) 0.4623(4) 0.157(4) 0.5000 Uiso D . . . . .
O7 O -0.0667(5) 0.5299(4) 0.5025(4) 0.134(3) 0.5000 Uiso D . . . . .
O8 O 0.0476(5) 0.4771(4) 0.5413(3) 0.0961(19) 0.5000 Uiso . . . . . .
O9 O 0.1541(4) 0.5074(4) 0.4208(3) 0.0959(19) 0.5000 Uiso . . . . . .
O10 O 0.2787(12) 0.8074(12) 0.5322(8) 0.153(6) 0.2500 Uiso . . . . . .
C1 C 0.32619(19) 0.1684(2) 0.64432(14) 0.0495 1.0000 Uani . . . . . .
C2 C 0.3821(2) 0.0992(2) 0.73223(15) 0.0539 1.0000 Uani . . . . . .
C3 C 0.4032(2) 0.0270(2) 0.76361(18) 0.0664 1.0000 Uani . . . . . .
C4 C 0.4373(2) 0.0297(3) 0.82256(19) 0.0728 1.0000 Uani . . . . . .
C5 C 0.4534(2) 0.1018(2) 0.85233(17) 0.0678 1.0000 Uani . . . . . .
C6 C 0.4326(2) 0.1726(2) 0.82294(15) 0.0578 1.0000 Uani . . . . . .
C7 C 0.39565(19) 0.17258(19) 0.76281(14) 0.0490 1.0000 Uani . . . . . .
C8 C 0.36807(19) 0.2446(2) 0.72916(13) 0.0466 1.0000 Uani . . . . . .
C9 C 0.3350(2) 0.4461(2) 0.73692(15) 0.0547 1.0000 Uani . . . . . .
C10 C 0.2992(2) 0.5058(2) 0.69280(15) 0.0530 1.0000 Uani . . . . . .
C11 C 0.2928(2) 0.5864(2) 0.70443(18) 0.0635 1.0000 Uani . . . . . .
C12 C 0.2635(2) 0.6404(2) 0.6604(2) 0.0727 1.0000 Uani . . . . . .
C13 C 0.2380(2) 0.6122(3) 0.6044(2) 0.0745 1.0000 Uani . . . . . .
C14 C 0.2413(2) 0.5309(2) 0.59358(16) 0.0615 1.0000 Uani . . . . . .
C15 C 0.47346(19) 0.37678(19) 0.61631(13) 0.0481 1.0000 Uani . . . . . .
C16 C 0.50718(19) 0.39162(19) 0.52520(13) 0.0473 1.0000 Uani . . . . . .
C17 C 0.5675(2) 0.4049(2) 0.49269(15) 0.0581 1.0000 Uani . . . . . .
C18 C 0.5403(2) 0.4128(2) 0.43318(15) 0.0616 1.0000 Uani . . . . . .
C19 C 0.4552(2) 0.4085(2) 0.40407(14) 0.0599 1.0000 Uani . . . . . .
C20 C 0.3960(2) 0.3955(2) 0.43534(13) 0.0536 1.0000 Uani . . . . . .
C21 C 0.42149(19) 0.38500(19) 0.49693(12) 0.0444 1.0000 Uani . . . . . .
C22 C 0.36201(18) 0.36902(17) 0.53189(12) 0.0407 1.0000 Uani . . . . . .
C23 C 0.15594(19) 0.3285(2) 0.53073(14) 0.0511 1.0000 Uani . . . . . .
C24 C 0.1141(2) 0.3173(2) 0.57807(15) 0.0544 1.0000 Uani . . . . . .
C25 C 0.0273(2) 0.3010(2) 0.56853(19) 0.0702 1.0000 Uani . . . . . .
C26 C -0.0079(3) 0.2891(3) 0.6153(2) 0.0829 1.0000 Uani . . . . . .
C27 C 0.0437(3) 0.2940(3) 0.6705(2) 0.0788 1.0000 Uani . . . . . .
C28 C 0.1292(2) 0.3109(2) 0.67801(17) 0.0675 1.0000 Uani . . . . . .
C29 C 0.2933(14) 0.7437(15) 0.5162(11) 0.118(7) 0.2500 Uiso . . . . . .
F1 F 0.31673(14) 0.61095(13) 0.76108(10) 0.0788 1.0000 Uani . . . . . .
F2 F -0.01987(13) 0.29617(16) 0.51256(12) 0.0920 1.0000 Uani . . . . . .
H11 H 0.3045 0.1665 0.6037 0.0606 1.0000 Uiso R . . . . .
H21 H 0.3412 0.0557 0.6528 0.0709 1.0000 Uiso R . . . . .
H31 H 0.3941 -0.0214 0.7435 0.0848 1.0000 Uiso R . . . . .
H41 H 0.4495 -0.0182 0.8434 0.0950 1.0000 Uiso R . . . . .
H51 H 0.4766 0.1025 0.8929 0.0857 1.0000 Uiso R . . . . .
H61 H 0.4422 0.2209 0.8433 0.0719 1.0000 Uiso R . . . . .
H71 H 0.5847 0.3868 0.6039 0.0650 1.0000 Uiso R . . . . .
H91 H 0.3527 0.4591 0.7767 0.0682 1.0000 Uiso R . . . . .
H92 H 0.1584 0.4827 0.4516 0.1128 0.5000 Uiso R . . . . .
H103 H 0.2561 0.8152 0.5606 0.1547 0.2500 Uiso R . . . . .
H121 H 0.2607 0.6946 0.6687 0.0936 1.0000 Uiso R . . . . .
H131 H 0.2189 0.6473 0.5738 0.0970 1.0000 Uiso R . . . . .
H141 H 0.2209 0.5119 0.5555 0.0769 1.0000 Uiso R . . . . .
H151 H 0.4931 0.3765 0.6575 0.0596 1.0000 Uiso R . . . . .
H171 H 0.6241 0.4096 0.5117 0.0739 1.0000 Uiso R . . . . .
H181 H 0.5807 0.4211 0.4115 0.0787 1.0000 Uiso R . . . . .
H191 H 0.4378 0.4157 0.3636 0.0770 1.0000 Uiso R . . . . .
H201 H 0.3388 0.3928 0.4156 0.0677 1.0000 Uiso R . . . . .
H231 H 0.1257 0.3271 0.4907 0.0628 1.0000 Uiso R . . . . .
H261 H -0.0655 0.2771 0.6091 0.1119 1.0000 Uiso R . . . . .
H271 H 0.0213 0.2870 0.7031 0.1051 1.0000 Uiso R . . . . .
H281 H 0.1646 0.3136 0.7161 0.0861 1.0000 Uiso R . . . . .
H291 H 0.3277 0.7144 0.5483 0.1416 0.2500 Uiso R . . . . .
H294 H 0.2416 0.7158 0.5010 0.1375 0.2500 Uiso R . . . . .
H295 H 0.3227 0.7493 0.4862 0.1416 0.2500 Uiso R . . . . .
H296 H 0.1073 0.5294 0.4111 0.1128 0.5000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Ni1 . N4 . 76.02(11) yes
N1 . Ni1 . N5 . 154.60(10) yes
N4 . Ni1 . N5 . 78.58(11) yes
N1 . Ni1 . N6 . 94.24(9) yes
N4 . Ni1 . N6 . 105.70(10) yes
N5 . Ni1 . N6 . 92.27(10) yes
N1 . Ni1 . N9 . 109.24(10) yes
N4 . Ni1 . N9 . 174.37(11) yes
N5 . Ni1 . N9 . 96.16(11) yes
N6 . Ni1 . N9 . 76.31(10) yes
N1 . Ni1 . N10 . 90.80(11) yes
N4 . Ni1 . N10 . 100.21(11) yes
N5 . Ni1 . N10 . 94.00(10) yes
N6 . Ni1 . N10 . 154.06(10) yes
N9 . Ni1 . N10 . 78.01(11) yes
Ni1 . N1 . C1 . 130.6(2) yes
Ni1 . N1 . C8 . 110.9(2) yes
C1 . N1 . C8 . 118.1(3) yes
C1 . N2 . C2 . 121.3(3) yes
C1 . N2 . H21 . 119.6 no
C2 . N2 . H21 . 119.1 no
N4 . N3 . C8 . 110.2(2) yes
N3 . N4 . Ni1 . 121.55(19) yes
N3 . N4 . C9 . 119.8(3) yes
Ni1 . N4 . C9 . 118.6(2) yes
Ni1 . N5 . C10 . 110.5(2) yes
Ni1 . N5 . C14 . 129.8(2) yes
C10 . N5 . C14 . 119.7(3) yes
Ni1 . N6 . C15 . 130.3(2) yes
Ni1 . N6 . C22 . 110.52(18) yes
C15 . N6 . C22 . 119.2(2) yes
C15 . N7 . C16 . 120.3(3) yes
C15 . N7 . H71 . 119.4 no
C16 . N7 . H71 . 120.3 no
N9 . N8 . C22 . 110.4(2) yes
N8 . N9 . Ni1 . 120.80(18) yes
N8 . N9 . C23 . 119.5(2) yes
Ni1 . N9 . C23 . 119.3(2) yes
Ni1 . N10 . C24 . 110.5(2) yes
Ni1 . N10 . C28 . 129.8(3) yes
C24 . N10 . C28 . 119.7(3) yes
O1 . N11 . O2 . 130.7(6) yes
O1 . N11 . O3 . 111.1(5) yes
O2 . N11 . O3 . 117.1(5) yes
O5 5_656 N12 . O4 . 117.5(2) yes
O5 5_656 N12 . O5 . 124.9(4) yes
O4 . N12 . O5 . 117.5(2) yes
O6 2_566 N13 . O7 2_566 119.5(5) yes
O6 2_566 N13 . O8 2_566 111.8(5) yes
O7 2_566 N13 . O8 2_566 121.2(5) yes
O6 2_566 N13 . O6 . 179.991 yes
O7 2_566 N13 . O6 . 60.5(5) yes
O8 2_566 N13 . O6 . 68.2(5) yes
O6 2_566 N13 . O7 . 60.5(5) yes
O7 2_566 N13 . O7 . 179.990 yes
O8 2_566 N13 . O7 . 58.8(5) yes
O6 . N13 . O7 . 119.5(5) yes
O6 2_566 N13 . O8 . 68.2(5) yes
O7 2_566 N13 . O8 . 58.8(5) yes
O8 2_566 N13 . O8 . 179.990 yes
O6 . N13 . O8 . 111.8(5) yes
O7 . N13 . O8 . 121.2(5) yes
H92 . O9 . H296 . 109.5 no
C29 . O10 . H103 . 123.8 no
N1 . C1 . N2 . 125.2(3) yes
N1 . C1 . H11 . 116.6 no
N2 . C1 . H11 . 118.2 no
N2 . C2 . C3 . 122.2(3) yes
N2 . C2 . C7 . 118.5(3) yes
C3 . C2 . C7 . 119.3(3) yes
C2 . C3 . C4 . 119.3(4) yes
C2 . C3 . H31 . 119.3 no
C4 . C3 . H31 . 121.3 no
C3 . C4 . C5 . 121.5(4) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 119.3 no
C4 . C5 . C6 . 120.2(4) yes
C4 . C5 . H51 . 120.3 no
C6 . C5 . H51 . 119.4 no
C5 . C6 . C7 . 120.2(3) yes
C5 . C6 . H61 . 119.9 no
C7 . C6 . H61 . 119.8 no
C2 . C7 . C6 . 119.5(3) yes
C2 . C7 . C8 . 117.1(3) yes
C6 . C7 . C8 . 123.5(3) yes
C7 . C8 . N1 . 119.8(3) yes
C7 . C8 . N3 . 118.9(3) yes
N1 . C8 . N3 . 121.3(3) yes
N4 . C9 . C10 . 115.9(3) yes
N4 . C9 . H91 . 122.4 no
C10 . C9 . H91 . 121.7 no
C9 . C10 . N5 . 116.4(3) yes
C9 . C10 . C11 . 124.2(3) yes
N5 . C10 . C11 . 119.4(3) yes
C10 . C11 . C12 . 121.4(4) yes
C10 . C11 . F1 . 118.2(4) yes
C12 . C11 . F1 . 120.4(4) yes
C11 . C12 . C13 . 118.0(4) yes
C11 . C12 . H121 . 120.5 no
C13 . C12 . H121 . 121.5 no
C12 . C13 . C14 . 120.1(4) yes
C12 . C13 . H131 . 119.9 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . N5 . 121.3(4) yes
C13 . C14 . H141 . 119.5 no
N5 . C14 . H141 . 119.2 no
N7 . C15 . N6 . 124.5(3) yes
N7 . C15 . H151 . 117.1 no
N6 . C15 . H151 . 118.4 no
N7 . C16 . C17 . 120.9(3) yes
N7 . C16 . C21 . 118.8(3) yes
C17 . C16 . C21 . 120.3(3) yes
C16 . C17 . C18 . 119.1(3) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 121.0 no
C17 . C18 . C19 . 121.7(3) yes
C17 . C18 . H181 . 119.0 no
C19 . C18 . H181 . 119.3 no
C18 . C19 . C20 . 119.6(3) yes
C18 . C19 . H191 . 120.4 no
C20 . C19 . H191 . 120.0 no
C19 . C20 . C21 . 120.6(3) yes
C19 . C20 . H201 . 119.3 no
C21 . C20 . H201 . 120.1 no
C20 . C21 . C16 . 118.6(3) yes
C20 . C21 . C22 . 122.9(3) yes
C16 . C21 . C22 . 118.5(3) yes
C21 . C22 . N6 . 118.5(3) yes
C21 . C22 . N8 . 120.0(2) yes
N6 . C22 . N8 . 121.5(2) yes
N9 . C23 . C24 . 115.0(3) yes
N9 . C23 . H231 . 122.9 no
C24 . C23 . H231 . 122.2 no
C23 . C24 . N10 . 117.0(3) yes
C23 . C24 . C25 . 123.4(3) yes
N10 . C24 . C25 . 119.6(3) yes
C24 . C25 . C26 . 120.5(4) yes
C24 . C25 . F2 . 117.9(3) yes
C26 . C25 . F2 . 121.6(4) yes
C25 . C26 . C27 . 118.4(4) yes
C25 . C26 . H261 . 120.7 no
C27 . C26 . H261 . 120.9 no
C26 . C27 . C28 . 119.3(4) yes
C26 . C27 . H271 . 120.2 no
C28 . C27 . H271 . 120.4 no
C27 . C28 . N10 . 122.4(4) yes
C27 . C28 . H281 . 119.0 no
N10 . C28 . H281 . 118.6 no
O10 . C29 . H291 . 109.6 no
O10 . C29 . H294 . 109.6 no
H291 . C29 . H294 . 109.4 no
O10 . C29 . H295 . 109.3 no
H291 . C29 . H295 . 109.5 no
H294 . C29 . H295 . 109.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 . N1 . 2.105(3) yes
Ni1 . N4 . 1.984(3) yes
Ni1 . N5 . 2.129(3) yes
Ni1 . N6 . 2.097(2) yes
Ni1 . N9 . 1.988(2) yes
Ni1 . N10 . 2.141(3) yes
N1 . C1 . 1.306(4) yes
N1 . C8 . 1.391(4) yes
N2 . C1 . 1.305(4) yes
N2 . C2 . 1.375(4) yes
N2 . H21 . 0.871 no
N3 . N4 . 1.380(3) yes
N3 . C8 . 1.318(4) yes
N4 . C9 . 1.279(4) yes
N5 . C10 . 1.354(4) yes
N5 . C14 . 1.326(4) yes
N6 . C15 . 1.296(4) yes
N6 . C22 . 1.395(3) yes
N7 . C15 . 1.334(4) yes
N7 . C16 . 1.379(4) yes
N7 . H71 . 0.855 no
N8 . N9 . 1.379(3) yes
N8 . C22 . 1.313(4) yes
N9 . C23 . 1.277(4) yes
N10 . C24 . 1.340(4) yes
N10 . C28 . 1.320(4) yes
N11 . O1 . 1.194(5) yes
N11 . O2 . 1.204(5) yes
N11 . O3 . 1.172(5) yes
N12 . O5 5_656 1.175(3) yes
N12 . O4 . 1.204(6) yes
N12 . O5 . 1.175(3) yes
N13 . O6 2_566 1.253(7) yes
N13 . O7 2_566 1.204(7) yes
N13 . O8 2_566 1.141(7) yes
N13 . O6 . 1.253(7) yes
N13 . O7 . 1.204(7) yes
N13 . O8 . 1.141(7) yes
O9 . H92 . 0.820 no
O9 . H296 . 0.820 no
O10 . C29 . 1.17(2) yes
O10 . H103 . 0.850 no
C1 . H11 . 0.930 no
C2 . C3 . 1.405(5) yes
C2 . C7 . 1.404(5) yes
C3 . C4 . 1.355(5) yes
C3 . H31 . 0.926 no
C4 . C5 . 1.379(5) yes
C4 . H41 . 0.930 no
C5 . C6 . 1.363(5) yes
C5 . H51 . 0.930 no
C6 . C7 . 1.387(4) yes
C6 . H61 . 0.928 no
C7 . C8 . 1.442(4) yes
C9 . C10 . 1.446(5) yes
C9 . H91 . 0.931 no
C10 . C11 . 1.376(5) yes
C11 . C12 . 1.361(5) yes
C11 . F1 . 1.351(4) yes
C12 . C13 . 1.356(6) yes
C12 . H121 . 0.926 no
C13 . C14 . 1.380(5) yes
C13 . H131 . 0.917 no
C14 . H141 . 0.926 no
C15 . H151 . 0.937 no
C16 . C17 . 1.403(4) yes
C16 . C21 . 1.383(4) yes
C17 . C18 . 1.361(5) yes
C17 . H171 . 0.915 no
C18 . C19 . 1.377(5) yes
C18 . H181 . 0.936 no
C19 . C20 . 1.366(4) yes
C19 . H191 . 0.929 no
C20 . C21 . 1.410(4) yes
C20 . H201 . 0.926 no
C21 . C22 . 1.441(4) yes
C23 . C24 . 1.455(4) yes
C23 . H231 . 0.943 no
C24 . C25 . 1.393(5) yes
C25 . C26 . 1.376(6) yes
C25 . F2 . 1.344(5) yes
C26 . C27 . 1.354(6) yes
C26 . H261 . 0.929 no
C27 . C28 . 1.381(5) yes
C27 . H271 . 0.934 no
C28 . H281 . 0.933 no
C29 . H291 . 0.950 no
C29 . H294 . 0.944 no
C29 . H295 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N2 . H21 . O9 4_556 150 0.87 2.04 2.827(6) yes
N7 . H71 . O1 5_656 159 0.85 2.21 3.019(6) yes
N7 . H71 . O3 5_656 145 0.85 2.20 2.945(6) yes
C9 . H91 . O1 . 132 0.93 2.48 3.180(6) yes
O9 . H92 . O7 2_566 127 0.82 2.06 2.636(6) yes
O10 . H103 . N11 7_556 152 0.85 2.20 2.978(6) yes
O10 . H103 . O3 7_556 175 0.85 1.76 2.612(6) yes
C12 . H121 . O3 7_556 140 0.93 2.47 3.241(6) yes
C13 . H131 . C29 . 134 0.92 2.59 3.291(6) yes
C19 . H191 . O5 2_666 131 0.93 2.44 3.128(6) yes
O10 4_566 H294 . O10 . 142 0.86 1.73 2.464(6) yes
O10 4_566 H294 . C29 . 132 0.86 0.94 1.642(6) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
3 1 0 x .
0 0 6 x .
-2 2 4 x .
