#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:12:41 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/50/7045052.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_7045052
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         'C48 H24 N4 Ni O8, 2(C8 H12 N4), 2 (H2 O)'
_chemical_formula_sum            'C64 H52 N12 Ni O10'
_chemical_formula_weight         1207.90
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2017-12-05 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.86990(10)
_cell_length_b                   24.1347(2)
_cell_length_c                   24.7076(2)
_cell_measurement_reflns_used    31637
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.6
_cell_measurement_theta_min      4.37
_cell_volume                     6481.84(10)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            104624
_diffrn_reflns_theta_full        74.007
_diffrn_reflns_theta_max         74.007
_diffrn_reflns_theta_min         2.559
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0690
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.0007745
_refine_ls_shift/su_mean         0.0000711
_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: 
 0.363E+04 0.617E+04 0.386E+04 0.163E+04 364. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2099
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2099
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                5971
_reflns_number_total             6567
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.85
_oxford_diffrn_Wilson_scale      0.21
_oxford_refine_ls_r_factor_ref   0.0762
_oxford_refine_ls_scale          1.780(17)
_oxford_reflns_number_all        6541
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c7dt04162d2.cif
_cod_data_source_block           3_4
_cod_depositor_comments
'Adding full bibliography for 7045051--7045058.cif.'
_cod_original_cell_volume        6481.84(5)
_cod_original_sg_symbol_H-M      'P n n a '
_cod_original_formula_sum        'C64 H52 N12 Ni1 O10'
_cod_database_code               7045052
_iucr_refine_instructions_details_constraints
;
#
# Punched on 23/09/16 at  9:20:41
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT O    (    1 ,X'S,U'S)  UNTIL NI   (    1 ) 
CONT H    (  552 ,X'S)  UNTIL H    (  511 ) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
END      
;
_iucr_refine_instructions_details_restraints
;                                                                  
#
# Punched on 23/09/16 at  9:20:41
#
#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            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 51) TO H(512) 
CONT N ( 51) TO H(511) 
REST 0.052, 0.002 = H(512,U[ISO]) 
REST 0.052, 0.002 = H(511,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(53) TO N ( 51) TO H(512) 
CONT C(53) TO N ( 51) TO H(511) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 52) TO H(522) 
CONT N ( 52) TO H(521) 
REST 0.034, 0.002 = H(522,U[ISO]) 
REST 0.034, 0.002 = H(521,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(53) TO N ( 52) TO H(522) 
CONT C(53) TO N ( 52) TO H(521) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 54) TO H(541) 
CONT N ( 54) TO H(542) 
REST 0.027, 0.002 = H(541,U[ISO]) 
REST 0.027, 0.002 = H(542,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(56) TO N ( 54) TO H(541) 
CONT C(56) TO N ( 54) TO H(542) 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 55) TO H(552) 
CONT N ( 55) TO H(551) 
REST 0.026, 0.002 = H(552,U[ISO]) 
REST 0.026, 0.002 = H(551,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(56) TO N ( 55) TO H(552) 
CONT C(56) TO N ( 55) TO H(551) 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 101) TO H(1012) 
CONT O ( 101) TO H(1011) 
REST 0.092, 0.002 = H(1012,U[ISO]) 
REST 0.092, 0.002 = H(1011,U[ISO]) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
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
-x+1/2,-y,z
x+1/2,y,-z
x,-y+1/2,-z+1/2
-x,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
O1 O 0.7287(2) 1.04465(10) 0.85204(7) 0.0459 1.0000 Uani . .
C2 C 0.7500 1.0000 0.82920(15) 0.0361 1.0000 Uani S T
C3 C 0.7500 1.0000 0.76708(13) 0.0311 1.0000 Uani S T
C4 C 0.7627(3) 1.04917(12) 0.73828(10) 0.0418 1.0000 Uani . .
C5 C 0.7632(3) 1.04931(11) 0.68217(10) 0.0371 1.0000 Uani . .
C6 C 0.7500 1.0000 0.65289(13) 0.0246 1.0000 Uani S T
C7 C 0.7500 1.0000 0.59217(12) 0.0216 1.0000 Uani S T
C8 C 0.6564(2) 1.02728(8) 0.56487(7) 0.0203 1.0000 Uani . .
N9 N 0.65544(16) 1.03741(6) 0.50952(6) 0.0167 1.0000 Uani . .
C10 C 0.56311(18) 1.07604(7) 0.50211(7) 0.0184 1.0000 Uani . .
C11 C 0.5571(2) 1.05567(9) 0.59076(8) 0.0262 1.0000 Uani . .
C12 C 0.5010(2) 1.08688(9) 0.55234(8) 0.0258 1.0000 Uani . .
C13 C 0.53686(19) 1.10346(8) 0.45454(7) 0.0169 1.0000 Uani . .
C14 C 0.58767(18) 1.08734(8) 0.40549(7) 0.0183 1.0000 Uani . .
N15 N 0.66708(16) 1.04319(6) 0.39816(6) 0.0164 1.0000 Uani . .
C16 C 0.68132(19) 1.03972(8) 0.34278(7) 0.0193 1.0000 Uani . .
C17 C 0.5562(2) 1.11225(9) 0.35497(8) 0.0268 1.0000 Uani . .
C18 C 0.6134(2) 1.08261(9) 0.31610(8) 0.0261 1.0000 Uani . .
C19 C 0.7500 1.0000 0.31555(12) 0.0186 1.0000 Uani S T
C20 C 0.7500 1.0000 0.25542(12) 0.0203 1.0000 Uani S T
C21 C 0.64212(19) 0.98796(9) 0.22675(8) 0.0231 1.0000 Uani . .
C22 C 0.64225(19) 0.98772(9) 0.17061(8) 0.0216 1.0000 Uani . .
C23 C 0.7500 1.0000 0.14200(11) 0.0153 1.0000 Uani S T
C24 C 0.7500 1.0000 0.08111(12) 0.0197 1.0000 Uani S T
O25 O 0.65639(14) 0.98167(7) 0.05755(6) 0.0263 1.0000 Uani . .
C26 C 0.45337(18) 1.15277(8) 0.45542(7) 0.0172 1.0000 Uani . .
C27 C 0.49861(18) 1.20451(8) 0.47023(9) 0.0211 1.0000 Uani . .
C28 C 0.42234(17) 1.25084(8) 0.47039(8) 0.0199 1.0000 Uani . .
C29 C 0.29989(17) 1.24634(8) 0.45427(7) 0.0171 1.0000 Uani . .
C30 C 0.25557(17) 1.19508(10) 0.43844(10) 0.0231 1.0000 Uani . .
C31 C 0.33032(19) 1.14862(9) 0.43956(9) 0.0240 1.0000 Uani . .
C32 C 0.21607(19) 1.29656(8) 0.45392(8) 0.0192 1.0000 Uani . .
O33 O 0.23855(14) 1.33527(6) 0.48595(7) 0.0280 1.0000 Uani . .
O34 O 0.12650(13) 1.29490(7) 0.42165(7) 0.0291 1.0000 Uani . .
N51 N 0.61434(18) 0.67153(12) 0.32172(9) 0.0405 1.0000 Uani D .
N52 N 0.61576(15) 0.66605(9) 0.41420(8) 0.0274 1.0000 Uani D .
C53 C 0.67235(19) 0.66429(9) 0.36754(10) 0.0276 1.0000 Uani D .
N54 N 0.97625(17) 0.58579(7) 0.50478(7) 0.0220 1.0000 Uani D .
N55 N 1.12904(16) 0.54991(8) 0.45179(7) 0.0214 1.0000 Uani D .
C56 C 1.03132(18) 0.58111(8) 0.45742(8) 0.0190 1.0000 Uani D .
C57 C 0.80745(19) 0.65415(9) 0.36730(9) 0.0245 1.0000 Uani . .
C58 C 0.85611(18) 0.62292(8) 0.40888(8) 0.0201 1.0000 Uani . .
C59 C 0.98209(18) 0.61257(8) 0.41109(8) 0.0194 1.0000 Uani . .
C60 C 1.0576(2) 0.63350(11) 0.37072(10) 0.0348 1.0000 Uani . .
C61 C 1.0091(2) 0.66463(15) 0.32904(11) 0.0473 1.0000 Uani . .
C62 C 0.8836(2) 0.67573(13) 0.32723(10) 0.0387 1.0000 Uani . .
O101 O 0.85539(19) 0.65105(13) 0.67581(8) 0.0544 1.0000 Uani D .
Ni1 Ni 0.7500 1.0000 0.453827(17) 0.0130 1.0000 Uani S T
H41 H 0.7719 1.0839 0.7571 0.0485 1.0000 Uiso R .
H51 H 0.7726 1.0842 0.6633 0.0443 1.0000 Uiso R .
H111 H 0.5368 1.0524 0.6282 0.0311 1.0000 Uiso R .
H121 H 0.4333 1.1113 0.5569 0.0305 1.0000 Uiso R .
H171 H 0.5042 1.1437 0.3502 0.0327 1.0000 Uiso R .
H181 H 0.6111 1.0885 0.2781 0.0305 1.0000 Uiso R .
H211 H 0.5677 0.9802 0.2461 0.0282 1.0000 Uiso R .
H221 H 0.5683 0.9790 0.1519 0.0254 1.0000 Uiso R .
H271 H 0.5818 1.2083 0.4807 0.0266 1.0000 Uiso R .
H281 H 0.4537 1.2855 0.4815 0.0253 1.0000 Uiso R .
H301 H 0.1724 1.1915 0.4272 0.0277 1.0000 Uiso R .
H311 H 0.2973 1.1124 0.4308 0.0299 1.0000 Uiso R .
H581 H 0.8024 0.6072 0.4355 0.0230 1.0000 Uiso R .
H601 H 1.1440 0.6255 0.3721 0.0409 1.0000 Uiso R .
H611 H 1.0607 0.6792 0.3009 0.0568 1.0000 Uiso R .
H621 H 0.8497 0.6980 0.2990 0.0473 1.0000 Uiso R .
H552 H 1.166(2) 0.5466(11) 0.4227(8) 0.0271 1.0000 Uiso D .
H541 H 0.916(2) 0.6081(10) 0.5105(8) 0.0283 1.0000 Uiso D .
H522 H 0.657(2) 0.6630(13) 0.4447(7) 0.0355 1.0000 Uiso D .
H551 H 1.159(2) 0.5336(10) 0.4794(8) 0.0276 1.0000 Uiso D .
H542 H 1.007(2) 0.5682(10) 0.5343(8) 0.0283 1.0000 Uiso D .
H512 H 0.650(2) 0.6641(14) 0.2898(8) 0.0531 1.0000 Uiso D .
H521 H 0.5374(17) 0.6752(12) 0.4168(9) 0.0352 1.0000 Uiso D .
H1012 H 0.888(5) 0.6224(15) 0.660(2) 0.0933 1.0000 Uiso D .
H1011 H 0.850(5) 0.666(2) 0.6446(12) 0.0931 1.0000 Uiso D .
H511 H 0.5345(18) 0.6800(16) 0.3218(9) 0.0530 1.0000 Uiso D .
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'
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
O1 5_675 C2 O1 . 125.8(3) yes
O1 5_675 C2 C3 . 117.11(17) yes
O1 . C2 C3 . 117.11(17) yes
C2 . C3 C4 5_675 120.78(15) yes
C2 . C3 C4 . 120.78(15) yes
C4 5_675 C3 C4 . 118.4(3) yes
C3 . C4 C5 . 121.0(3) yes
C3 . C4 H41 . 120.4 no
C5 . C4 H41 . 118.6 no
C4 . C5 C6 . 120.9(3) yes
C4 . C5 H51 . 118.9 no
C6 . C5 H51 . 120.2 no
C5 . C6 C5 5_675 117.8(3) yes
C5 . C6 C7 . 121.11(16) yes
C5 5_675 C6 C7 . 121.11(16) yes
C6 . C7 C8 5_675 119.10(13) yes
C6 . C7 C8 . 119.10(13) yes
C8 5_675 C7 C8 . 121.8(3) yes
C7 . C8 N9 . 124.58(19) yes
C7 . C8 C11 . 124.3(2) yes
N9 . C8 C11 . 110.53(17) yes
C8 . N9 C10 . 104.73(15) yes
C8 . N9 Ni1 . 127.76(13) yes
C10 . N9 Ni1 . 127.21(12) yes
N9 . C10 C12 . 110.48(17) yes
N9 . C10 C13 . 125.94(17) yes
C12 . C10 C13 . 123.48(18) yes
C8 . C11 C12 . 107.01(17) yes
C8 . C11 H111 . 124.6 no
C12 . C11 H111 . 128.3 no
C10 . C12 C11 . 106.96(19) yes
C10 . C12 H121 . 125.5 no
C11 . C12 H121 . 127.6 no
C10 . C13 C14 . 121.85(18) yes
C10 . C13 C26 . 119.64(15) yes
C14 . C13 C26 . 118.50(16) yes
C13 . C14 N15 . 125.36(17) yes
C13 . C14 C17 . 123.41(18) yes
N15 . C14 C17 . 111.07(16) yes
C14 . N15 C16 . 104.27(15) yes
C14 . N15 Ni1 . 127.51(12) yes
C16 . N15 Ni1 . 128.04(13) yes
N15 . C16 C18 . 110.77(16) yes
N15 . C16 C19 . 125.64(19) yes
C18 . C16 C19 . 123.59(19) yes
C14 . C17 C18 . 106.80(17) yes
C14 . C17 H171 . 125.9 no
C18 . C17 H171 . 127.3 no
C16 . C18 C17 . 107.05(17) yes
C16 . C18 H181 . 125.2 no
C17 . C18 H181 . 127.7 no
C16 . C19 C16 5_675 122.1(3) yes
C16 . C19 C20 . 118.97(13) yes
C16 5_675 C19 C20 . 118.97(13) yes
C19 . C20 C21 5_675 120.38(13) yes
C19 . C20 C21 . 120.38(13) yes
C21 5_675 C20 C21 . 119.2(3) yes
C20 . C21 C22 . 120.4(2) yes
C20 . C21 H211 . 119.7 no
C22 . C21 H211 . 119.9 no
C21 . C22 C23 . 120.3(2) yes
C21 . C22 H221 . 119.1 no
C23 . C22 H221 . 120.5 no
C22 . C23 C22 5_675 119.3(3) yes
C22 . C23 C24 . 120.33(13) yes
C22 5_675 C23 C24 . 120.33(13) yes
C23 . C24 O25 5_675 117.68(14) yes
C23 . C24 O25 . 117.68(14) yes
O25 5_675 C24 O25 . 124.6(3) yes
C13 . C26 C27 . 120.22(18) yes
C13 . C26 C31 . 121.28(18) yes
C27 . C26 C31 . 118.46(17) yes
C26 . C27 C28 . 120.75(18) yes
C26 . C27 H271 . 119.8 no
C28 . C27 H271 . 119.4 no
C27 . C28 C29 . 120.36(17) yes
C27 . C28 H281 . 119.9 no
C29 . C28 H281 . 119.8 no
C28 . C29 C30 . 118.87(17) yes
C28 . C29 C32 . 120.88(17) yes
C30 . C29 C32 . 120.25(18) yes
C29 . C30 C31 . 120.92(18) yes
C29 . C30 H301 . 119.6 no
C31 . C30 H301 . 119.4 no
C26 . C31 C30 . 120.60(19) yes
C26 . C31 H311 . 118.8 no
C30 . C31 H311 . 120.5 no
C29 . C32 O33 . 118.49(18) yes
C29 . C32 O34 . 116.28(17) yes
O33 . C32 O34 . 125.21(18) yes
C53 . N51 H512 . 121.8(15) no
C53 . N51 H511 . 119.9(15) no
H512 . N51 H511 . 118(2) no
C53 . N52 H522 . 121.0(14) no
C53 . N52 H521 . 121.9(14) no
H522 . N52 H521 . 116.5(20) no
N51 . C53 N52 . 122.2(2) yes
N51 . C53 C57 . 119.6(2) yes
N52 . C53 C57 . 118.22(19) yes
C56 . N54 H541 . 123.1(14) no
C56 . N54 H542 . 120.1(13) no
H541 . N54 H542 . 116.4(19) no
C56 . N55 H552 . 122.6(14) no
C56 . N55 H551 . 119.5(14) no
H552 . N55 H551 . 118(2) no
N54 . C56 N55 . 120.76(18) yes
N54 . C56 C59 . 118.69(17) yes
N55 . C56 C59 . 120.55(17) yes
C53 . C57 C58 . 117.71(19) yes
C53 . C57 C62 . 121.9(2) yes
C58 . C57 C62 . 120.42(19) yes
C57 . C58 C59 . 120.26(19) yes
C57 . C58 H581 . 119.6 no
C59 . C58 H581 . 120.1 no
C56 . C59 C58 . 118.66(18) yes
C56 . C59 C60 . 122.08(18) yes
C58 . C59 C60 . 119.23(19) yes
C59 . C60 C61 . 120.6(2) yes
C59 . C60 H601 . 118.6 no
C61 . C60 H601 . 120.8 no
C60 . C61 C62 . 120.2(2) yes
C60 . C61 H611 . 121.1 no
C62 . C61 H611 . 118.6 no
C57 . C62 C61 . 119.2(2) yes
C57 . C62 H621 . 120.1 no
C61 . C62 H621 . 120.7 no
H1012 . O101 H1011 . 88(4) no
N15 5_675 Ni1 N15 . 90.11(9) yes
N15 5_675 Ni1 N9 5_675 90.38(7) yes
N15 . Ni1 N9 5_675 174.45(7) yes
N15 5_675 Ni1 N9 . 174.45(7) yes
N15 . Ni1 N9 . 90.38(7) yes
N9 5_675 Ni1 N9 . 89.67(9) 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
O1 C2 . 1.238(3) yes
C2 C3 . 1.535(5) yes
C3 C4 5_675 1.391(3) yes
C3 C4 . 1.391(3) yes
C4 C5 . 1.386(3) yes
C4 H41 . 0.963 no
C5 C6 . 1.400(3) yes
C5 H51 . 0.968 no
C6 C7 . 1.500(4) yes
C7 C8 5_675 1.387(3) yes
C7 C8 . 1.387(3) yes
C8 N9 . 1.389(2) yes
C8 C11 . 1.429(3) yes
N9 C10 . 1.382(2) yes
N9 Ni1 . 1.9404(16) yes
C10 C12 . 1.437(3) yes
C10 C13 . 1.379(3) yes
C11 C12 . 1.357(3) yes
C11 H111 . 0.955 no
C12 H121 . 0.950 no
C13 C14 . 1.387(2) yes
C13 C26 . 1.497(2) yes
C14 N15 . 1.383(2) yes
C14 C17 . 1.427(3) yes
N15 C16 . 1.380(2) yes
N15 Ni1 . 1.9469(16) yes
C16 C18 . 1.432(3) yes
C16 C19 . 1.389(2) yes
C17 C18 . 1.349(3) yes
C17 H171 . 0.955 no
C18 H181 . 0.950 no
C19 C20 . 1.486(4) yes
C20 C21 5_675 1.400(3) yes
C20 C21 . 1.400(3) yes
C21 C22 . 1.387(3) yes
C21 H211 . 0.958 no
C22 C23 . 1.400(2) yes
C22 H221 . 0.951 no
C23 C24 . 1.504(4) yes
C24 O25 5_675 1.253(2) yes
C24 O25 . 1.253(2) yes
C26 C27 . 1.391(3) yes
C26 C31 . 1.397(3) yes
C27 C28 . 1.392(2) yes
C27 H271 . 0.945 no
C28 C29 . 1.394(3) yes
C28 H281 . 0.944 no
C29 C30 . 1.384(3) yes
C29 C32 . 1.516(2) yes
C30 C31 . 1.385(3) yes
C30 H301 . 0.950 no
C31 H311 . 0.969 no
C32 O33 . 1.248(3) yes
C32 O34 . 1.259(3) yes
N51 C53 . 1.307(3) yes
N51 H512 . 0.896(18) no
N51 H511 . 0.892(18) no
N52 C53 . 1.307(3) yes
N52 H522 . 0.878(17) no
N52 H521 . 0.882(17) no
C53 C57 . 1.489(3) yes
N54 C56 . 1.319(3) yes
N54 H541 . 0.863(17) no
N54 H542 . 0.909(17) no
N55 C56 . 1.309(3) yes
N55 H552 . 0.825(17) no
N55 H551 . 0.853(17) no
C56 C59 . 1.474(3) yes
C57 C58 . 1.380(3) yes
C57 C62 . 1.392(3) yes
C58 C59 . 1.393(3) yes
C58 H581 . 0.958 no
C59 C60 . 1.387(3) yes
C60 C61 . 1.379(3) yes
C60 H601 . 0.959 no
C61 C62 . 1.391(3) yes
C61 H611 . 0.960 no
C62 H621 . 0.956 no
O101 H1012 . 0.873(19) no
O101 H1011 . 0.855(19) 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
C31 H311 C8 6_456 159.04(6) 0.969 2.566 3.488(3) yes
C60 H601 O1 8_744 135.08(8) 0.959 2.443 3.195(3) yes
N55 H552 O1 8_744 174(3) 0.825 2.091 2.913(3) yes
N54 H541 O33 2_676 172.8(19) 0.863 2.164 3.022(3) yes
N52 H522 O33 2_676 173(3) 0.878 2.058 2.932(3) yes
N55 H551 O25 3_565 149.9(19) 0.853 1.966 2.738(3) yes
N54 H542 O25 3_565 140.9(18) 0.909 2.098 2.861(3) yes
N52 H521 O34 5_575 172(3) 0.882 1.926 2.803(3) yes
O101 H1011 O34 2_676 168(5) 0.855 1.904 2.746(3) yes
N51 H511 O101 6_456 147(3) 0.892 2.069 2.859(3) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.004 0.250 0.250 365 78 ' '
2 -0.053 0.250 0.750 365 78 ' '
3 -0.014 0.750 0.750 365 78 ' '
4 -0.004 0.750 0.250 365 78 ' '
