#------------------------------------------------------------------------------
#$Date: 2025-08-21 16:09:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301850 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/50/7045057.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_7045057
loop_
_publ_author_name
'Morshedi, Mahbod'
'Ward, Jas S.'
'Kruger, Paul E.'
'White, Nicholas G.'
_publ_section_title
;
 Supramolecular frameworks based on
 5,10,15,20-tetra(4-carboxyphenyl)porphyrins.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              783
_journal_page_last               790
_journal_paper_doi               10.1039/c7dt04162d
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C34 H22 N4 Ni0.5 O4, C2 H6 O S, C3 H6 O'
_chemical_formula_sum            'C39 H34 N4 Ni0.5 O6 S'
_chemical_formula_weight         716.15
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-12-05 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.3098(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.47610(10)
_cell_length_b                   28.7617(2)
_cell_length_c                   11.75310(10)
_cell_measurement_reflns_used    35174
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.7
_cell_measurement_theta_min      4.15
_cell_volume                     3506.99(6)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_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      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            56693
_diffrn_reflns_theta_full        73.833
_diffrn_reflns_theta_max         73.833
_diffrn_reflns_theta_min         3.073
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9369
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.0017660
_refine_ls_shift/su_mean         0.0000704
_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: 
 0.186E+04 0.310E+04 0.191E+04 788. 177. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1010
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1010
_reflns_limit_h_max              12
_reflns_limit_h_min              -14
_reflns_limit_k_max              35
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                6862
_reflns_number_total             7096
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.83
_oxford_diffrn_Wilson_scale      0.07
_oxford_refine_ls_r_factor_ref   0.0413
_oxford_refine_ls_scale          3.61(3)
_oxford_reflns_number_all        7067
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_iucr_refine_instructions_details_constraints
;
#
# Punched on 24/01/17 at 12: 7: 2
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT N    (    1 ,X'S,U'S)  UNTIL NI   (    1 ) 
CONT H    (  191 ,X'S) 
CONT H    (  291 ,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   ( 103,X'S) H   (1033,X'S) H   (1031,X'S) H   (1032,X'S) 
RIDE C   ( 104,X'S) H   (1043,X'S) H   (1042,X'S) H   (1041,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) H   (1122,X'S) H   (1123,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) H   (1142,X'S) H   (1143,X'S) 
END       
;
_iucr_refine_instructions_details_restraints
;                                                                      
#
# Punched on 24/01/17 at 12: 7: 2
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM NO H   NO #H U MULT DIST 
REM C-H 
REM >4           1.5    .96 DISORDER 
REM 1      1     1.2    .93 C C-H (ACETYLENE) 
REM 1      2     1.2    .93 C-C(H)-C 
REM 1      3     1.2    .98 (C)3-C-H 
REM 2      1     1.2    .93 C=C-H(2) 
REM 2      2     1.2    .97 (C)2-C-(H)2 
REM 3      1     1.5    .96 C-C-(H)3 
REM N-H 
REM >4           1.5    .89 DISORDER 
REM 1      1     1.2    .86 N-N/H 
REM 1      2     1.2    .86 (C)2-N-H 
REM 1      3     1.2    .89 (C)3-N-H 
REM 2      1     1.2    .86 C-N-(H)2 
REM 2      2     1.2    .89 (C)2-N-(H)2 
REM 3      1     1.2    .89 C-H-(H)3 
REM O-H 
REM 1      1     1.5    .82 O-H 
REM 
REM DIST      ESD = 0.02 
REM VIB       ESD = 0.002 
REM ANGLE     ESD = 2.0 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 19) TO H(191) 
REST 0.040, 0.002 = H(191,U[ISO]) 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 29) TO H(291) 
REST 0.056, 0.002 = H(291,U[ISO]) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_cod_data_source_file            c7dt04162d2.cif
_cod_data_source_block           4_bpy_DMSO_acetone
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045051--7045058.cif.
;
_cod_original_cell_volume        3506.99(3)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C39 H34 N4 Ni0.5 O6 S1'
_cod_database_code               7045057
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
N1 N 0.90643(11) 0.44323(4) 0.89602(11) 0.0128 1.0000 Uani .
C2 C 0.81816(13) 0.41567(5) 0.91401(13) 0.0144 1.0000 Uani .
C3 C 0.77832(14) 0.37822(5) 0.82286(15) 0.0206 1.0000 Uani .
C4 C 0.84516(15) 0.38310(5) 0.75293(14) 0.0204 1.0000 Uani .
C5 C 0.92556(13) 0.42392(5) 0.79920(13) 0.0150 1.0000 Uani .
C6 C 1.01059(13) 0.44080(5) 0.75075(13) 0.0148 1.0000 Uani .
C7 C 1.08823(13) 0.48059(5) 0.79302(13) 0.0147 1.0000 Uani .
N8 N 1.09118(11) 0.51040(4) 0.88496(11) 0.0133 1.0000 Uani .
C9 C 1.18599(13) 0.54233(5) 0.90188(13) 0.0146 1.0000 Uani .
C10 C 1.24271(14) 0.53293(5) 0.81589(14) 0.0189 1.0000 Uani .
C11 C 1.18300(15) 0.49473(5) 0.74903(15) 0.0193 1.0000 Uani .
C12 C 1.02527(13) 0.41229(5) 0.65117(13) 0.0155 1.0000 Uani .
C13 C 1.08256(14) 0.36847(5) 0.68179(14) 0.0192 1.0000 Uani .
C14 C 1.09970(15) 0.34154(5) 0.59169(14) 0.0199 1.0000 Uani .
C15 C 1.05695(14) 0.35794(5) 0.46877(14) 0.0174 1.0000 Uani .
C16 C 0.99869(15) 0.40148(5) 0.43727(14) 0.0206 1.0000 Uani .
C17 C 0.98413(15) 0.42862(5) 0.52826(14) 0.0201 1.0000 Uani .
C18 C 1.06836(14) 0.32956(5) 0.36813(14) 0.0189 1.0000 Uani .
O19 O 1.15746(11) 0.29645(4) 0.41101(11) 0.0262 1.0000 Uani D
O20 O 1.00263(11) 0.33667(4) 0.25679(10) 0.0266 1.0000 Uani .
C21 C 1.22729(13) 0.57743(5) 0.99374(13) 0.0143 1.0000 Uani .
C22 C 1.33297(13) 0.60914(5) 0.99895(13) 0.0156 1.0000 Uani .
C23 C 1.30614(14) 0.65525(5) 0.95985(15) 0.0204 1.0000 Uani .
C24 C 1.40514(14) 0.68597(5) 0.97572(15) 0.0211 1.0000 Uani .
C25 C 1.53227(14) 0.67051(5) 1.02702(14) 0.0177 1.0000 Uani .
C26 C 1.55921(14) 0.62406(6) 1.06058(16) 0.0235 1.0000 Uani .
C27 C 1.46062(15) 0.59371(5) 1.04853(16) 0.0227 1.0000 Uani .
C28 C 1.64061(14) 0.70323(5) 1.04889(14) 0.0209 1.0000 Uani .
O29 O 1.60759(12) 0.74714(4) 1.04280(15) 0.0369 1.0000 Uani D
O30 O 1.74886(11) 0.69022(4) 1.07026(13) 0.0311 1.0000 Uani .
N51 N 0.84194(11) 0.54697(4) 0.89148(11) 0.0153 1.0000 Uani .
C52 C 0.72135(14) 0.53488(5) 0.86804(15) 0.0215 1.0000 Uani .
C53 C 0.61722(14) 0.56454(5) 0.81496(16) 0.0227 1.0000 Uani .
C54 C 0.63627(14) 0.60943(5) 0.78170(14) 0.0176 1.0000 Uani .
C55 C 0.76146(14) 0.62219(5) 0.80474(15) 0.0200 1.0000 Uani .
C56 C 0.86041(14) 0.59018(5) 0.85935(14) 0.0188 1.0000 Uani .
C57 C 0.52544(14) 0.64152(5) 0.72421(14) 0.0187 1.0000 Uani .
C58 C 0.40141(15) 0.62404(6) 0.65263(16) 0.0249 1.0000 Uani .
C59 C 0.29884(15) 0.65464(6) 0.60450(17) 0.0280 1.0000 Uani .
N60 N 0.31200(13) 0.70034(5) 0.62416(14) 0.0261 1.0000 Uani .
C61 C 0.43086(16) 0.71725(6) 0.69166(15) 0.0238 1.0000 Uani .
C62 C 0.53954(15) 0.68953(5) 0.74195(14) 0.0209 1.0000 Uani .
O101 O 0.81563(11) 0.75020(5) 0.76538(11) 0.0307 1.0000 Uani .
S102 S 0.92531(4) 0.769777(15) 0.88153(4) 0.0293 1.0000 Uani .
C103 C 0.99706(18) 0.72127(7) 0.98290(17) 0.0328 1.0000 Uani .
C104 C 1.0521(2) 0.78189(8) 0.83579(19) 0.0422 1.0000 Uani .
O111 O 0.4135(2) 0.49539(9) 0.6454(2) 0.0852 1.0000 Uani .
C112 C 0.2772(3) 0.48266(14) 0.4318(3) 0.0831 1.0000 Uani .
C113 C 0.3779(2) 0.46919(9) 0.5548(2) 0.0538 1.0000 Uani .
C114 C 0.4136(4) 0.41882(14) 0.5718(4) 0.1013 1.0000 Uani .
Ni1 Ni 1.0000 0.5000 1.0000 0.0108 1.0000 Uani S
H31 H 0.7177 0.3533 0.8145 0.0260 1.0000 Uiso R
H41 H 0.8417 0.3629 0.6866 0.0254 1.0000 Uiso R
H101 H 1.3099 0.5504 0.8103 0.0236 1.0000 Uiso R
H111 H 1.1996 0.4796 0.6833 0.0242 1.0000 Uiso R
H131 H 1.1115 0.3577 0.7655 0.0240 1.0000 Uiso R
H141 H 1.1403 0.3114 0.6155 0.0248 1.0000 Uiso R
H161 H 0.9687 0.4129 0.3512 0.0248 1.0000 Uiso R
H171 H 0.9455 0.4595 0.5063 0.0263 1.0000 Uiso R
H231 H 1.2193 0.6665 0.9234 0.0270 1.0000 Uiso R
H241 H 1.3860 0.7186 0.9515 0.0272 1.0000 Uiso R
H261 H 1.6481 0.6139 1.0944 0.0290 1.0000 Uiso R
H271 H 1.4819 0.5623 1.0787 0.0289 1.0000 Uiso R
H521 H 0.7080 0.5037 0.8899 0.0262 1.0000 Uiso R
H531 H 0.5319 0.5546 0.8046 0.0289 1.0000 Uiso R
H551 H 0.7801 0.6526 0.7837 0.0246 1.0000 Uiso R
H561 H 0.9475 0.5983 0.8763 0.0241 1.0000 Uiso R
H581 H 0.3871 0.5923 0.6337 0.0316 1.0000 Uiso R
H591 H 0.2144 0.6428 0.5564 0.0354 1.0000 Uiso R
H611 H 0.4408 0.7494 0.7089 0.0285 1.0000 Uiso R
H621 H 0.6217 0.7029 0.7875 0.0267 1.0000 Uiso R
H1121 H 0.2996 0.4731 0.3659 0.1259 1.0000 Uiso R
H1122 H 0.2633 0.5159 0.4239 0.1251 1.0000 Uiso R
H1123 H 0.1954 0.4686 0.4170 0.1255 1.0000 Uiso R
H1141 H 0.4123 0.4048 0.4943 0.1519 1.0000 Uiso R
H1142 H 0.4981 0.4182 0.6366 0.1514 1.0000 Uiso R
H1143 H 0.3573 0.4018 0.5985 0.1526 1.0000 Uiso R
H1033 H 1.0180 0.6987 0.9357 0.0501 1.0000 Uiso R
H1043 H 1.1282 0.7902 0.9088 0.0649 1.0000 Uiso R
H1031 H 0.9338 0.7089 1.0118 0.0505 1.0000 Uiso R
H191 H 1.163(2) 0.2825(8) 0.3509(19) 0.0421 1.0000 Uiso D
H1032 H 1.0744 0.7314 1.0532 0.0503 1.0000 Uiso R
H291 H 1.673(2) 0.7637(9) 1.060(3) 0.0579 1.0000 Uiso D
H1042 H 1.0250 0.8071 0.7747 0.0649 1.0000 Uiso R
H1041 H 1.0666 0.7541 0.7934 0.0650 1.0000 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 0.0181 0.0091 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 0.0311 0.0180 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 0.0492 0.0322 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'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni -3.0029 0.5091 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . N1 C5 . 106.61(11) yes
C2 . N1 Ni1 . 127.03(9) yes
C5 . N1 Ni1 . 126.27(9) yes
C21 2_767 C2 N1 . 125.45(12) yes
C21 2_767 C2 C3 . 124.92(13) yes
N1 . C2 C3 . 109.63(12) yes
C2 . C3 C4 . 106.93(12) yes
C2 . C3 H31 . 127.4 no
C4 . C3 H31 . 125.6 no
C3 . C4 C5 . 107.00(13) yes
C3 . C4 H41 . 126.5 no
C5 . C4 H41 . 126.5 no
C4 . C5 N1 . 109.82(12) yes
C4 . C5 C6 . 124.58(13) yes
N1 . C5 C6 . 125.60(12) yes
C5 . C6 C7 . 125.58(13) yes
C5 . C6 C12 . 117.13(12) yes
C7 . C6 C12 . 117.18(12) yes
C6 . C7 N8 . 125.99(12) yes
C6 . C7 C11 . 124.22(13) yes
N8 . C7 C11 . 109.72(12) yes
C7 . N8 C9 . 106.51(11) yes
C7 . N8 Ni1 . 125.51(9) yes
C9 . N8 Ni1 . 126.70(9) yes
N8 . C9 C10 . 109.92(12) yes
N8 . C9 C21 . 125.37(12) yes
C10 . C9 C21 . 124.63(13) yes
C9 . C10 C11 . 106.89(12) yes
C9 . C10 H101 . 125.1 no
C11 . C10 H101 . 128.0 no
C7 . C11 C10 . 106.95(13) yes
C7 . C11 H111 . 126.1 no
C10 . C11 H111 . 126.9 no
C6 . C12 C13 . 119.43(13) yes
C6 . C12 C17 . 121.60(13) yes
C13 . C12 C17 . 118.98(13) yes
C12 . C13 C14 . 120.69(13) yes
C12 . C13 H131 . 118.7 no
C14 . C13 H131 . 120.6 no
C13 . C14 C15 . 119.90(14) yes
C13 . C14 H141 . 119.1 no
C15 . C14 H141 . 121.0 no
C14 . C15 C16 . 119.71(13) yes
C14 . C15 C18 . 121.77(13) yes
C16 . C15 C18 . 118.49(13) yes
C15 . C16 C17 . 120.14(14) yes
C15 . C16 H161 . 119.6 no
C17 . C16 H161 . 120.2 no
C12 . C17 C16 . 120.56(14) yes
C12 . C17 H171 . 119.6 no
C16 . C17 H171 . 119.8 no
C15 . C18 O19 . 113.98(13) yes
C15 . C18 O20 . 122.56(14) yes
O19 . C18 O20 . 123.45(13) yes
C18 . O19 H191 . 110.1(17) no
C9 . C21 C2 2_767 125.50(12) yes
C9 . C21 C22 . 118.06(12) yes
C2 2_767 C21 C22 . 116.37(12) yes
C21 . C22 C23 . 120.33(13) yes
C21 . C22 C27 . 120.65(13) yes
C23 . C22 C27 . 118.95(13) yes
C22 . C23 C24 . 120.57(14) yes
C22 . C23 H231 . 120.6 no
C24 . C23 H231 . 118.8 no
C23 . C24 C25 . 120.08(14) yes
C23 . C24 H241 . 120.2 no
C25 . C24 H241 . 119.7 no
C24 . C25 C26 . 119.65(13) yes
C24 . C25 C28 . 121.02(14) yes
C26 . C25 C28 . 119.32(13) yes
C25 . C26 C27 . 120.19(14) yes
C25 . C26 H261 . 118.3 no
C27 . C26 H261 . 121.5 no
C22 . C27 C26 . 120.44(14) yes
C22 . C27 H271 . 120.5 no
C26 . C27 H271 . 119.0 no
C25 . C28 O29 . 113.45(13) yes
C25 . C28 O30 . 122.97(15) yes
O29 . C28 O30 . 123.58(14) yes
C28 . O29 H291 . 108.9(19) no
C52 . N51 C56 . 117.21(12) yes
C52 . N51 Ni1 . 119.21(10) yes
C56 . N51 Ni1 . 123.09(9) yes
N51 . C52 C53 . 123.51(14) yes
N51 . C52 H521 . 117.2 no
C53 . C52 H521 . 119.3 no
C52 . C53 C54 . 119.34(13) yes
C52 . C53 H531 . 120.2 no
C54 . C53 H531 . 120.4 no
C53 . C54 C55 . 117.54(13) yes
C53 . C54 C57 . 119.92(13) yes
C55 . C54 C57 . 122.55(13) yes
C54 . C55 C56 . 119.16(13) yes
C54 . C55 H551 . 121.1 no
C56 . C55 H551 . 119.8 no
C55 . C56 N51 . 123.24(13) yes
C55 . C56 H561 . 120.5 no
N51 . C56 H561 . 116.3 no
C54 . C57 C58 . 120.29(14) yes
C54 . C57 C62 . 121.78(14) yes
C58 . C57 C62 . 117.90(14) yes
C57 . C58 C59 . 119.09(15) yes
C57 . C58 H581 . 121.4 no
C59 . C58 H581 . 119.4 no
C58 . C59 N60 . 122.94(16) yes
C58 . C59 H591 . 119.2 no
N60 . C59 H591 . 117.9 no
C59 . N60 C61 . 118.12(14) yes
N60 . C61 C62 . 123.16(15) yes
N60 . C61 H611 . 118.8 no
C62 . C61 H611 . 118.0 no
C57 . C62 C61 . 118.76(15) yes
C57 . C62 H621 . 120.8 no
C61 . C62 H621 . 120.5 no
O101 . S102 C103 . 106.17(8) yes
O101 . S102 C104 . 105.72(8) yes
C103 . S102 C104 . 98.63(10) yes
S102 . C103 H1033 . 107.6 no
S102 . C103 H1031 . 108.3 no
H1033 . C103 H1031 . 111.1 no
S102 . C103 H1032 . 109.1 no
H1033 . C103 H1032 . 109.8 no
H1031 . C103 H1032 . 110.9 no
S102 . C104 H1043 . 109.1 no
S102 . C104 H1042 . 108.9 no
H1043 . C104 H1042 . 110.9 no
S102 . C104 H1041 . 109.1 no
H1043 . C104 H1041 . 111.5 no
H1042 . C104 H1041 . 107.3 no
C113 . C112 H1121 . 110.6 no
C113 . C112 H1122 . 112.6 no
H1121 . C112 H1122 . 107.2 no
C113 . C112 H1123 . 111.3 no
H1121 . C112 H1123 . 108.1 no
H1122 . C112 H1123 . 106.8 no
C112 . C113 O111 . 121.6(3) yes
C112 . C113 C114 . 116.3(3) yes
O111 . C113 C114 . 120.7(3) yes
C113 . C114 H1141 . 112.1 no
C113 . C114 H1142 . 104.7 no
H1141 . C114 H1142 . 109.9 no
C113 . C114 H1143 . 110.7 no
H1141 . C114 H1143 . 110.1 no
H1142 . C114 H1143 . 109.2 no
N51 . Ni1 N51 2_767 179.995 yes
N51 . Ni1 N8 . 93.16(4) yes
N51 2_767 Ni1 N8 . 86.84(4) yes
N51 . Ni1 N8 2_767 86.84(4) yes
N51 2_767 Ni1 N8 2_767 93.16(4) yes
N8 . Ni1 N8 2_767 179.994 yes
N51 . Ni1 N1 2_767 87.01(4) yes
N51 2_767 Ni1 N1 2_767 92.99(4) yes
N8 . Ni1 N1 2_767 89.54(5) yes
N8 2_767 Ni1 N1 2_767 90.46(5) yes
N51 . Ni1 N1 . 92.99(4) yes
N51 2_767 Ni1 N1 . 87.01(4) yes
N8 . Ni1 N1 . 90.46(5) yes
N8 2_767 Ni1 N1 . 89.54(5) yes
N1 2_767 Ni1 N1 . 179.994 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C2 . 1.3718(17) yes
N1 C5 . 1.3657(18) yes
N1 Ni1 . 2.0472(11) yes
C2 C21 2_767 1.404(2) yes
C2 C3 . 1.4484(19) yes
C3 C4 . 1.350(2) yes
C3 H31 . 0.975 no
C4 C5 . 1.4478(19) yes
C4 H41 . 0.960 no
C5 C6 . 1.4098(19) yes
C6 C7 . 1.4043(19) yes
C6 C12 . 1.4963(18) yes
C7 N8 . 1.3684(18) yes
C7 C11 . 1.4478(19) yes
N8 C9 . 1.3718(17) yes
N8 Ni1 . 2.0547(11) yes
C9 C10 . 1.4424(19) yes
C9 C21 . 1.4043(19) yes
C10 C11 . 1.354(2) yes
C10 H101 . 0.945 no
C11 H111 . 0.973 no
C12 C13 . 1.396(2) yes
C12 C17 . 1.395(2) yes
C13 C14 . 1.392(2) yes
C13 H131 . 0.945 no
C14 C15 . 1.394(2) yes
C14 H141 . 0.968 no
C15 C16 . 1.393(2) yes
C15 C18 . 1.4883(19) yes
C16 C17 . 1.391(2) yes
C16 H161 . 0.976 no
C17 H171 . 0.977 no
C18 O19 . 1.3289(19) yes
C18 O20 . 1.2162(19) yes
O19 H191 . 0.836(16) no
C21 C22 . 1.4977(18) yes
C22 C23 . 1.394(2) yes
C22 C27 . 1.397(2) yes
C23 C24 . 1.388(2) yes
C23 H231 . 0.957 no
C24 C25 . 1.392(2) yes
C24 H241 . 0.978 no
C25 C26 . 1.390(2) yes
C25 C28 . 1.4913(19) yes
C26 C27 . 1.387(2) yes
C26 H261 . 0.968 no
C27 H271 . 0.964 no
C28 O29 . 1.312(2) yes
C28 O30 . 1.216(2) yes
O29 H291 . 0.841(17) no
N51 C52 . 1.3365(19) yes
N51 C56 . 1.3417(18) yes
N51 Ni1 . 2.1827(12) yes
C52 C53 . 1.381(2) yes
C52 H521 . 0.962 no
C53 C54 . 1.393(2) yes
C53 H531 . 0.977 no
C54 C55 . 1.393(2) yes
C54 C57 . 1.4804(19) yes
C55 C56 . 1.388(2) yes
C55 H551 . 0.957 no
C56 H561 . 0.961 no
C57 C58 . 1.401(2) yes
C57 C62 . 1.395(2) yes
C58 C59 . 1.382(2) yes
C58 H581 . 0.938 no
C59 N60 . 1.332(2) yes
C59 H591 . 0.952 no
N60 C61 . 1.342(2) yes
C61 C62 . 1.382(2) yes
C61 H611 . 0.943 no
C62 H621 . 0.944 no
O101 S102 . 1.5152(12) yes
S102 C103 . 1.790(2) yes
S102 C104 . 1.787(2) yes
C103 H1033 . 0.948 no
C103 H1031 . 0.990 no
C103 H1032 . 0.963 no
C104 H1043 . 0.957 no
C104 H1042 . 0.973 no
C104 H1041 . 0.993 no
O111 C113 . 1.223(3) yes
C112 C113 . 1.465(4) yes
C112 H1121 . 0.956 no
C112 H1122 . 0.968 no
C112 H1123 . 0.966 no
C113 C114 . 1.496(4) yes
C114 H1141 . 0.990 no
C114 H1142 . 0.943 no
C114 H1143 . 0.964 no
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_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C13 H131 O30 2_867 149.00(5) 0.945 2.356 3.204(3) yes
C23 H231 O20 2_766 147.97(4) 0.957 2.524 3.373(3) yes
C52 H521 C9 2_767 131.74(5) 0.962 2.584 3.304(3) yes
C103 H1033 O20 2_766 153.38(5) 0.948 2.399 3.274(3) yes
C104 H1043 O19 4_756 168.19(6) 0.957 2.472 3.415(3) yes
C103 H1031 O30 1_455 169.77(5) 0.990 2.552 3.531(3) yes
O19 H191 O101 2_766 175(2) 0.836 1.762 2.596(3) yes
O29 H291 N60 3_665 170(3) 0.841 1.772 2.604(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139171992
