#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:38:02 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179539 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/08/4500845.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_4500845
loop_
_publ_author_name
'Karmakar, Anirban'
'Titi, Hatem M.'
'Goldberg, Israel'
_publ_section_title
;
 Coordination Polymers of
 5-(2-Amino/Acetamido-4-carboxyphenoxy)-benzene-1,3-dioic Acids with
 Transition Metal Ions: Synthesis, Structure, and Catalytic Activity
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2621
_journal_paper_doi               10.1021/cg200350j
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C27 H23 N3 Ni O10'
_chemical_formula_sum            'C27 H23 N3 Ni O10'
_chemical_formula_weight         608.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6530(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.8252(5)
_cell_length_b                   22.6037(5)
_cell_length_c                   14.7099(4)
_cell_measurement_reflns_used    6658
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      1.80
_cell_volume                     6315.4(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.5 deg. ω 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  0.0930
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23507
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.9064
_exptl_absorpt_correction_T_min  0.7758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7525
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0901P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                3992
_reflns_number_total             7525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200350j_si_001.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4500845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_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 0.5000 0.28656(2) 0.2500 0.02003(16) Uani 1 2 d S . .
Ni2 Ni 0.0000 0.28530(2) 0.2500 0.02044(17) Uani 1 2 d S . .
O3 O 0.07884(12) 0.28644(9) 0.18488(15) 0.0225(5) Uani 1 1 d . . .
O4 O 0.02065(14) 0.28691(15) 0.03031(18) 0.0531(9) Uani 1 1 d . . .
C5 C 0.07600(18) 0.28933(14) 0.0984(3) 0.0269(8) Uani 1 1 d . . .
C6 C 0.14501(18) 0.29783(13) 0.0764(2) 0.0230(7) Uani 1 1 d . . .
C7 C 0.20838(17) 0.29066(13) 0.1481(2) 0.0204(7) Uani 1 1 d . . .
H7 H 0.2077 0.2800 0.2103 0.024 Uiso 1 1 calc R . .
C8 C 0.27213(18) 0.29902(13) 0.1285(2) 0.0222(7) Uani 1 1 d . . .
C9 C 0.34048(18) 0.29014(13) 0.2042(2) 0.0227(7) Uani 1 1 d . . .
O10 O 0.39539(12) 0.28549(9) 0.17831(15) 0.0237(5) Uani 1 1 d . . .
O11 O 0.33889(13) 0.28846(10) 0.29051(16) 0.0297(6) Uani 1 1 d . . .
C12 C 0.27332(17) 0.31705(13) 0.0391(2) 0.0232(7) Uani 1 1 d . . .
H12 H 0.3168 0.3232 0.0254 0.028 Uiso 1 1 calc R . .
C13 C 0.21052(19) 0.32599(13) -0.0296(2) 0.0241(7) Uani 1 1 d . . .
C14 C 0.14619(19) 0.31528(13) -0.0137(2) 0.0241(7) Uani 1 1 d . . .
H14 H 0.1036 0.3197 -0.0634 0.029 Uiso 1 1 calc R . .
O15 O 0.21100(13) 0.34154(10) -0.12207(16) 0.0293(6) Uani 1 1 d . . .
C16 C 0.22845(19) 0.39897(15) -0.1370(3) 0.0297(8) Uani 1 1 d . . .
C17 C 0.2362(2) 0.44442(16) -0.0727(3) 0.0333(9) Uani 1 1 d . . .
H17 H 0.2312 0.4371 -0.0114 0.040 Uiso 1 1 calc R . .
C18 C 0.2513(2) 0.50114(16) -0.0978(3) 0.0364(9) Uani 1 1 d . . .
H18 H 0.2574 0.5326 -0.0534 0.044 Uiso 1 1 calc R . .
C19 C 0.2575(2) 0.51162(16) -0.1884(3) 0.0379(9) Uani 1 1 d . . .
C20 C 0.2746(2) 0.57101(17) -0.2198(3) 0.0434(10) Uani 1 1 d . . .
O21 O 0.28479(17) 0.57870(12) -0.2966(2) 0.0522(8) Uani 1 1 d . . .
O22 O 0.27768(15) 0.61366(12) -0.1576(2) 0.0477(7) Uani 1 1 d . . .
H22 H 0.2874 0.6458 -0.1797 0.072 Uiso 1 1 calc R . .
C23 C 0.2507(2) 0.46578(16) -0.2533(3) 0.0376(9) Uani 1 1 d . . .
H23 H 0.2555 0.4735 -0.3147 0.045 Uiso 1 1 calc R . .
C24 C 0.23694(19) 0.40815(16) -0.2285(3) 0.0313(8) Uani 1 1 d . . .
N25 N 0.23077(18) 0.35951(14) -0.2888(2) 0.0387(8) Uani 1 1 d . . .
H25 H 0.2128 0.3272 -0.2719 0.046 Uiso 1 1 calc R . .
C26 C 0.2489(3) 0.3567(2) -0.3679(4) 0.0696(15) Uani 1 1 d . . .
O27 O 0.2709(3) 0.39896(18) -0.4038(3) 0.1025(16) Uani 1 1 d . . .
C28 C 0.2419(4) 0.2968(3) -0.4146(4) 0.090(2) Uani 1 1 d . . .
H28A H 0.2114 0.2716 -0.3890 0.135 Uiso 1 1 calc R . .
H28B H 0.2885 0.2785 -0.4018 0.135 Uiso 1 1 calc R . .
H28C H 0.2213 0.3013 -0.4832 0.135 Uiso 1 1 calc R . .
N29 N 0.5000 0.19310(16) 0.2500 0.0211(8) Uani 1 2 d S . .
C30 C 0.45231(18) 0.16200(14) 0.2792(3) 0.0274(8) Uani 1 1 d . . .
H30 H 0.4181 0.1831 0.3002 0.033 Uiso 1 1 calc R . .
C31 C 0.45055(19) 0.10125(14) 0.2802(3) 0.0311(8) Uani 1 1 d . . .
H31 H 0.4156 0.0814 0.3014 0.037 Uiso 1 1 calc R . .
C32 C 0.5000 0.06844(19) 0.2500 0.0228(10) Uani 1 2 d S . .
C33 C 0.5000 0.00267(19) 0.2500 0.0258(11) Uani 1 2 d S . .
C34 C 0.43868(19) -0.02952(15) 0.2426(3) 0.0305(8) Uani 1 1 d . . .
H34 H 0.3956 -0.0095 0.2373 0.037 Uiso 1 1 calc R . .
C35 C 0.44074(19) -0.09044(15) 0.2431(3) 0.0305(8) Uani 1 1 d . . .
H35 H 0.3985 -0.1117 0.2384 0.037 Uiso 1 1 calc R . .
N36 N 0.5000 0.37987(16) 0.2500 0.0250(9) Uani 1 2 d S . .
C37A C 0.5575(3) 0.4119(3) 0.2864(5) 0.062(2) Uani 0.693(7) 1 d P A 1
H37A H 0.6002 0.3910 0.3126 0.075 Uiso 0.693(7) 1 calc PR A 1
C38A C 0.5611(2) 0.4721(2) 0.2895(6) 0.071(3) Uani 0.693(7) 1 d PD A 1
H38A H 0.6043 0.4917 0.3181 0.085 Uiso 0.693(7) 1 calc PR A 1
C41A C 0.5589(2) 0.66147(17) 0.2667(4) 0.0365(15) Uani 0.693(7) 1 d PD A 1
H41A H 0.6021 0.6825 0.2786 0.044 Uiso 0.693(7) 1 calc PR A 1
C42A C 0.5625(2) 0.60065(17) 0.2682(5) 0.0502(19) Uani 0.693(7) 1 d PD A 1
H42A H 0.6065 0.5808 0.2814 0.060 Uiso 0.693(7) 1 calc PR A 1
O39 O 0.47854(12) 0.28952(10) 0.38026(15) 0.0272(5) Uani 1 1 d . . .
H39A H 0.4319 0.2893 0.3500 0.033 Uiso 1 1 d . . .
H39B H 0.4923 0.2642 0.4299 0.033 Uiso 1 1 d . . .
N40 N 0.5000 0.69351(13) 0.2500 0.0232(9) Uani 1 2 d SD . .
C43 C 0.5000 0.56905(15) 0.2500 0.0270(11) Uani 1 2 d SD . .
C44 C 0.5000 0.50396(15) 0.2500 0.0286(11) Uani 1 2 d SD . .
N45 N 0.0000 0.37903(16) 0.2500 0.0268(9) Uani 1 2 d S . .
O46 O -0.07776(12) 0.28243(10) 0.11953(16) 0.0303(6) Uani 1 1 d . . .
H46A H -0.0444 0.2843 0.0887 0.036 Uiso 1 1 d . . .
H46B H -0.1047 0.3148 0.0957 0.036 Uiso 1 1 d . . .
C37B C 0.5497(6) 0.4084(5) 0.2241(7) 0.025(3) Uani 0.307(6) 1 d P A 2
H37B H 0.5845 0.3870 0.2048 0.030 Uiso 0.307(6) 1 calc PR A 2
C38B C 0.5509(4) 0.4703(4) 0.2254(7) 0.021(3) Uani 0.307(6) 1 d PD A 2
H38B H 0.5879 0.4901 0.2088 0.026 Uiso 0.307(6) 1 calc PR A 2
C41B C 0.5562(4) 0.6644(3) 0.2400(8) 0.026(3) Uani 0.307(6) 1 d PD A 2
H41B H 0.5951 0.6853 0.2301 0.032 Uiso 0.307(6) 1 calc PR A 2
C42B C 0.5567(3) 0.6035(3) 0.2443(8) 0.021(3) Uani 0.307(6) 1 d PD A 2
H42B H 0.5987 0.5836 0.2434 0.032 Uiso 0.307(6) 1 calc PR A 2
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'
O O 0.0106 0.0060 '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'
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
O10 Ni1 O10 178.63(12) 2_655 .
O10 Ni1 O39 91.75(9) 2_655 2_655
O10 Ni1 O39 88.29(9) . 2_655
O10 Ni1 O39 88.29(9) 2_655 .
O10 Ni1 O39 91.75(9) . .
O39 Ni1 O39 176.32(13) 2_655 .
O10 Ni1 N36 90.68(6) 2_655 .
O10 Ni1 N36 90.68(6) . .
O39 Ni1 N36 88.16(6) 2_655 .
O39 Ni1 N36 88.16(6) . .
O10 Ni1 N29 89.32(6) 2_655 .
O10 Ni1 N29 89.32(6) . .
O39 Ni1 N29 91.84(6) 2_655 .
O39 Ni1 N29 91.84(6) . .
N36 Ni1 N29 180.0 . .
O3 Ni2 O3 178.57(12) . 2
O3 Ni2 N40 90.71(6) . 3_445
O3 Ni2 N40 90.71(6) 2 3_445
O3 Ni2 O46 88.22(9) . 2
O3 Ni2 O46 91.82(9) 2 2
N40 Ni2 O46 88.22(6) 3_445 2
O3 Ni2 O46 91.82(9) . .
O3 Ni2 O46 88.23(9) 2 .
N40 Ni2 O46 88.22(6) 3_445 .
O46 Ni2 O46 176.44(13) 2 .
O3 Ni2 N45 89.29(6) . .
O3 Ni2 N45 89.29(6) 2 .
N40 Ni2 N45 180.0 3_445 .
O46 Ni2 N45 91.78(6) 2 .
O46 Ni2 N45 91.78(6) . .
C5 O3 Ni2 130.7(2) . .
O4 C5 O3 125.4(3) . .
O4 C5 C6 118.3(3) . .
O3 C5 C6 116.3(3) . .
C14 C6 C7 119.6(3) . .
C14 C6 C5 120.4(3) . .
C7 C6 C5 119.9(3) . .
C8 C7 C6 120.2(3) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C12 C8 C7 120.1(3) . .
C12 C8 C9 119.1(3) . .
C7 C8 C9 120.7(3) . .
O10 C9 O11 124.6(3) . .
O10 C9 C8 117.6(3) . .
O11 C9 C8 117.8(3) . .
C9 O10 Ni1 133.1(2) . .
C13 C12 C8 118.9(3) . .
C13 C12 H12 120.5 . .
C8 C12 H12 120.5 . .
C12 C13 C14 122.4(3) . .
C12 C13 O15 119.4(3) . .
C14 C13 O15 118.0(3) . .
C13 C14 C6 118.6(3) . .
C13 C14 H14 120.7 . .
C6 C14 H14 120.7 . .
C16 O15 C13 117.4(3) . .
C17 C16 O15 125.3(3) . .
C17 C16 C24 121.5(3) . .
O15 C16 C24 113.1(3) . .
C16 C17 C18 119.8(3) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C19 119.7(4) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C23 C19 C18 120.9(3) . .
C23 C19 C20 116.4(4) . .
C18 C19 C20 122.7(4) . .
O21 C20 O22 123.6(4) . .
O21 C20 C19 122.0(4) . .
O22 C20 C19 114.4(4) . .
C20 O22 H22 109.5 . .
C19 C23 C24 120.1(4) . .
C19 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
N25 C24 C23 123.7(3) . .
N25 C24 C16 118.4(3) . .
C23 C24 C16 117.9(4) . .
C26 N25 C24 127.2(4) . .
C26 N25 H25 116.4 . .
C24 N25 H25 116.4 . .
O27 C26 N25 124.3(5) . .
O27 C26 C28 119.9(5) . .
N25 C26 C28 115.8(4) . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 N29 C30 116.9(4) . 2_655
C30 N29 Ni1 121.56(19) . .
C30 N29 Ni1 121.56(19) 2_655 .
N29 C30 C31 123.3(3) . .
N29 C30 H30 118.4 . .
C31 C30 H30 118.4 . .
C30 C31 C32 120.3(3) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C31 C32 C31 116.0(4) . 2_655
C31 C32 C33 122.0(2) . .
C31 C32 C33 122.0(2) 2_655 .
C34 C33 C34 117.1(4) . 2_655
C34 C33 C32 121.5(2) . .
C34 C33 C32 121.5(2) 2_655 .
C35 C34 C33 119.8(3) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
N45 C35 C34 122.6(3) 3_545 .
N45 C35 H35 118.7 3_545 .
C34 C35 H35 118.7 . .
C37B N36 C37B 121.7(11) . 2_655
C37A N36 C37A 113.8(6) 2_655 .
C37B N36 Ni1 119.2(5) . .
C37B N36 Ni1 119.2(5) 2_655 .
C37A N36 Ni1 123.1(3) 2_655 .
C37A N36 Ni1 123.1(3) . .
N36 C37A C38A 126.1(5) . .
N36 C37A H37A 117.0 . .
C38A C37A H37A 117.0 . .
C37A C38A C44 118.3(5) . .
C37A C38A H38A 120.8 . .
C44 C38A H38A 120.8 . .
N40 C41A C42A 125.6(4) . .
N40 C41A H41A 117.2 . .
C42A C41A H41A 117.2 . .
C41A C42A C43 118.2(4) . .
C41A C42A H42A 120.9 . .
C43 C42A H42A 120.9 . .
Ni1 O39 H39A 89.8 . .
Ni1 O39 H39B 129.0 . .
H39A O39 H39B 115.0 . .
C41A N40 C41A 114.3(5) . 2_655
C41B N40 C41B 121.1(7) 2_655 .
C41A N40 Ni2 122.8(2) . 3
C41A N40 Ni2 122.8(2) 2_655 3
C41B N40 Ni2 119.5(3) 2_655 3
C41B N40 Ni2 119.5(3) . 3
C42A C43 C42A 118.0(5) 2_655 .
C42B C43 C42B 111.9(7) 2_655 .
C42A C43 C44 121.0(2) 2_655 .
C42A C43 C44 121.0(2) . .
C42B C43 C44 124.1(3) 2_655 .
C42B C43 C44 124.1(3) . .
C38A C44 C38A 117.3(6) 2_655 .
C38B C44 C38B 113.7(9) . 2_655
C38A C44 C43 121.3(3) 2_655 .
C38A C44 C43 121.3(3) . .
C38B C44 C43 123.2(4) . .
C38B C44 C43 123.2(4) 2_655 .
C35 N45 C35 118.1(4) 3_455 4
C35 N45 Ni2 121.0(2) 3_455 .
C35 N45 Ni2 121.0(2) 4 .
Ni2 O46 H46A 90.3 . .
Ni2 O46 H46B 121.5 . .
H46A O46 H46B 101.6 . .
N36 C37B C38B 119.6(9) . .
N36 C37B H37B 120.2 . .
C38B C37B H37B 120.2 . .
C44 C38B C37B 122.7(8) . .
C44 C38B H38B 118.6 . .
C37B C38B H38B 118.6 . .
N40 C41B C42B 118.7(7) . .
N40 C41B H41B 120.6 . .
C42B C41B H41B 120.6 . .
C41B C42B C43 124.6(7) . .
C41B C42B H42B 117.7 . .
C43 C42B H42B 117.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O10 2.040(2) 2_655
Ni1 O10 2.040(2) .
Ni1 O39 2.079(2) 2_655
Ni1 O39 2.080(2) .
Ni1 N36 2.109(4) .
Ni1 N29 2.113(4) .
Ni2 O3 2.054(2) .
Ni2 O3 2.054(2) 2
Ni2 N40 2.075(3) 3_445
Ni2 O46 2.090(2) 2
Ni2 O46 2.090(2) .
Ni2 N45 2.119(4) .
O3 C5 1.259(4) .
O4 C5 1.257(4) .
C5 C6 1.506(5) .
C6 C14 1.390(4) .
C6 C7 1.399(5) .
C7 C8 1.387(5) .
C7 H7 0.9500 .
C8 C12 1.383(4) .
C8 C9 1.500(5) .
C9 O10 1.257(4) .
C9 O11 1.280(4) .
C12 C13 1.375(5) .
C12 H12 0.9500 .
C13 C14 1.382(5) .
C13 O15 1.408(4) .
C14 H14 0.9500 .
O15 C16 1.377(4) .
C16 C17 1.374(5) .
C16 C24 1.419(5) .
C17 C18 1.390(5) .
C17 H17 0.9500 .
C18 C19 1.392(5) .
C18 H18 0.9500 .
C19 C23 1.390(6) .
C19 C20 1.490(5) .
C20 O21 1.216(5) .
C20 O22 1.318(5) .
O22 H22 0.8400 .
C23 C24 1.401(5) .
C23 H23 0.9500 .
C24 N25 1.395(5) .
N25 C26 1.314(6) .
N25 H25 0.8800 .
C26 O27 1.231(6) .
C26 C28 1.507(7) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
N29 C30 1.343(4) .
N29 C30 1.344(4) 2_655
C30 C31 1.374(4) .
C30 H30 0.9500 .
C31 C32 1.399(4) .
C31 H31 0.9500 .
C32 C31 1.399(4) 2_655
C32 C33 1.487(6) .
C33 C34 1.394(4) .
C33 C34 1.394(4) 2_655
C34 C35 1.378(4) .
C34 H34 0.9500 .
C35 N45 1.341(4) 3_545
C35 H35 0.9500 .
N36 C37B 1.322(10) .
N36 C37B 1.322(10) 2_655
N36 C37A 1.328(6) 2_655
N36 C37A 1.328(6) .
C37A C38A 1.361(8) .
C37A H37A 0.9500 .
C38A C44 1.386(3) .
C38A H38A 0.9500 .
C41A N40 1.336(3) .
C41A C42A 1.376(3) .
C41A H41A 0.9500 .
C42A C43 1.388(3) .
C42A H42A 0.9500 .
O39 H39A 0.9040 .
O39 H39B 0.9057 .
N40 C41A 1.336(3) 2_655
N40 C41B 1.339(3) 2_655
N40 C41B 1.339(3) .
N40 Ni2 2.075(3) 3
C43 C42A 1.387(3) 2_655
C43 C42B 1.389(3) 2_655
C43 C42B 1.389(3) .
C43 C44 1.471(5) .
C44 C38A 1.386(3) 2_655
C44 C38B 1.391(3) .
C44 C38B 1.391(3) 2_655
N45 C35 1.341(4) 3_455
N45 C35 1.341(4) 4
O46 H46A 0.9044 .
O46 H46B 0.9145 .
C37B C38B 1.400(14) .
C37B H37B 0.9500 .
C38B H38B 0.9500 .
C41B C42B 1.379(3) .
C41B H41B 0.9500 .
C42B H42B 0.9500 .
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 0.000 0.000 0.000 185 77 ' '
2 0.000 0.500 0.000 171 72 ' '
3 0.500 0.500 0.000 185 77 ' '
4 0.500 1.000 0.000 171 72 ' '
5 0.500 1.000 0.500 171 72 ' '
6 1.000 0.500 0.500 171 72 ' '
7 0.500 0.500 0.500 185 78 ' '
8 1.000 0.000 0.500 185 78 ' '
