#------------------------------------------------------------------------------
#$Date: 2017-07-22 05:02:34 +0300 (Sat, 22 Jul 2017) $
#$Revision: 198908 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/37/7043735.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_7043735
loop_
_publ_author_name
'Palacios, Maria A.'
'Morlieras, Jessica'
'Herrera, Juan Manuel'
'Mota, Antonio J.'
'Brechin, Euan K.'
'Triki, Smail'
'Colacio, Enrique'
_publ_section_title
;
 Synthetic ability of dinuclear mesocates containing
 1,3-bis(diazinecarboxamide)benzene bridging ligands to form complexes of
 increased nuclearity. Crystal structures, magnetic properties and
 theoretical studies.
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02288C
_journal_year                    2017
_chemical_compound_source        'Maria Angeles Palacios Lopez'
_chemical_formula_moiety         'C132 H114 Mn3 N42 Ni4 O18, 2(C24 H20 P)'
_chemical_formula_sum            'C180 H144 Mn3 N42 Ni4 O18 P2'
_chemical_formula_weight         3644.97
_chemical_name_systematic
; 
 ? 
;
_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_block_doi                 10.5517/cc1jd6mr
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-09 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                92.0192(16)
_cell_angle_beta                 98.6580(17)
_cell_angle_gamma                104.5213(16)
_cell_formula_units_Z            2
_cell_length_a                   18.9329(4)
_cell_length_b                   20.4784(4)
_cell_length_c                   25.2751(5)
_cell_measurement_reflns_used    23186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.2796
_cell_measurement_theta_min      2.2333
_cell_volume                     9351.1(3)
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -112.00  -14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3164  -37.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega -109.00  -14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3164  -37.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega -121.00  -55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3164 -164.0000  109.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega  -82.00  -54.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3164 -164.0000 -134.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega   60.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3164  179.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega   86.00  130.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3164  179.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
  7 omega   68.00   95.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667  164.0000 -109.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00   66.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667  -45.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00   67.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667  -45.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 10 omega   32.00   76.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667  -45.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00   70.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667  -45.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega  101.00  164.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667  125.0000 -150.0000 63

#__ type_ start__ end____ width___ exp.time_
 13 omega   80.00  119.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667   45.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
 14 omega   95.00  139.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667 -164.0000   45.0000 44

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00   67.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667 -116.0000 -102.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega  134.00  161.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667  164.0000 -109.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   88.00  115.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667 -116.0000 -102.0000 27

#__ type_ start__ end____ width___ exp.time_
 18 omega   80.00  142.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667   45.0000    0.0000 62

#__ type_ start__ end____ width___ exp.time_
 19 omega  143.00  168.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667  125.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   83.00  162.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667   45.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
 21 omega   29.00  138.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667  -77.0000  120.0000 109

#__ type_ start__ end____ width___ exp.time_
 22 omega   81.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667   45.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
 23 omega   30.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667 -110.0000   47.0000 83

#__ type_ start__ end____ width___ exp.time_
 24 omega  -67.00   36.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3164   37.0000 -180.0000 103

#__ type_ start__ end____ width___ exp.time_
 25 omega -129.00  -34.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3164  179.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 26 omega -119.00   -7.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3164  -77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 27 omega -119.00   -7.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3164  -77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 28 omega    7.00  119.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3164   77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 29 omega   68.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3164  164.0000  134.0000 52

#__ type_ start__ end____ width___ exp.time_
 30 omega   46.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667   15.0000  120.0000 132

#__ type_ start__ end____ width___ exp.time_
 31 omega   74.00  111.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1667   77.0000  -60.0000 37

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            106563
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         73.44
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    2.772
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
Analytical numeric absorption correction using a multifaceted crystal
    model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             3758
_exptl_crystal_size_max          0.1695
_exptl_crystal_size_mid          0.1164
_exptl_crystal_size_min          0.0895
_platon_squeeze_details
;
;
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.709
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1807
_refine_ls_number_reflns         36654
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.712
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1363P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                22953
_reflns_number_total             36654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02288c2.cif
_cod_data_source_block           eb0029
_cod_original_cell_volume        9351.0(3)
_cod_database_code               7043735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.82347(3) 0.00330(3) 0.338001(19) 0.03138(11) Uani 1 1 d . . .
Ni2 Ni 0.24072(3) -0.29348(3) 0.41313(2) 0.03629(12) Uani 1 1 d . . .
Ni3 Ni 0.19377(3) -0.47380(2) 0.16988(2) 0.03232(12) Uani 1 1 d . . .
Ni5 Ni 0.78005(3) -0.04423(2) 0.063968(19) 0.03067(11) Uani 1 1 d . . .
Mn1 Mn -0.03843(3) -0.23562(3) 0.31637(2) 0.04154(13) Uani 1 1 d . . .
Mn2 Mn 0.49615(3) -0.10990(3) 0.30636(2) 0.03397(11) Uani 1 1 d . . .
Mn3 Mn 0.94895(3) 0.25088(2) 0.103342(19) 0.03241(11) Uani 1 1 d . . .
C1A C -0.2415(3) -0.3554(4) 0.3452(3) 0.105(2) Uani 1 1 d U . .
H1A1 H -0.2245 -0.3869 0.3691 0.157 Uiso 1 1 calc R . .
H1A2 H -0.2867 -0.3796 0.3209 0.157 Uiso 1 1 calc R . .
H1A3 H -0.2519 -0.3191 0.3666 0.157 Uiso 1 1 calc R . .
C2A C -0.1819(2) -0.3252(2) 0.3125(2) 0.0665(12) Uani 1 1 d U . .
O3A O -0.11734(14) -0.29983(14) 0.34127(11) 0.0533(6) Uani 1 1 d . . .
C4A C -0.1967(2) -0.3274(3) 0.2576(2) 0.0698(13) Uani 1 1 d . . .
H4A H -0.2469 -0.3441 0.2411 0.084 Uiso 1 1 calc R . .
C5A C -0.1436(2) -0.3069(2) 0.22334(17) 0.0549(9) Uani 1 1 d . . .
C6A C -0.1686(3) -0.3250(2) 0.16396(18) 0.0713(13) Uani 1 1 d . . .
H6A1 H -0.1533 -0.2847 0.1444 0.107 Uiso 1 1 calc R . .
H6A2 H -0.2226 -0.3418 0.1565 0.107 Uiso 1 1 calc R . .
H6A3 H -0.1462 -0.3601 0.1524 0.107 Uiso 1 1 calc R . .
N7A N -0.07527(15) -0.27312(14) 0.24206(11) 0.0410(6) Uani 1 1 d . . .
C8A C -0.01748(19) -0.25460(16) 0.20857(13) 0.0399(7) Uani 1 1 d . . .
H8A1 H -0.0399 -0.2600 0.1701 0.048 Uiso 1 1 calc R . .
H8A2 H 0.0168 -0.2840 0.2143 0.048 Uiso 1 1 calc R . .
C9A C 0.02397(19) -0.18091(17) 0.22487(14) 0.0422(7) Uani 1 1 d . . .
H9A1 H 0.0717 -0.1701 0.2114 0.051 Uiso 1 1 calc R . .
H9A2 H -0.0057 -0.1506 0.2093 0.051 Uiso 1 1 calc R . .
N10A N 0.03690(15) -0.17128(13) 0.28361(11) 0.0398(6) Uani 1 1 d . . .
C11A C 0.08814(19) -0.11918(17) 0.30808(16) 0.0468(8) Uani 1 1 d . . .
C12A C 0.1373(2) -0.07187(18) 0.27677(18) 0.0553(10) Uani 1 1 d . . .
H12A H 0.1638 -0.0973 0.2570 0.083 Uiso 1 1 calc R . .
H12B H 0.1730 -0.0368 0.3015 0.083 Uiso 1 1 calc R . .
H12C H 0.1071 -0.0506 0.2514 0.083 Uiso 1 1 calc R . .
C13A C 0.0992(2) -0.1048(2) 0.36461(17) 0.0572(10) Uani 1 1 d . . .
H13A H 0.1396 -0.0678 0.3796 0.069 Uiso 1 1 calc R . .
C14A C 0.0578(2) -0.1387(2) 0.39933(16) 0.0572(10) Uani 1 1 d . . .
O15A O 0.00137(15) -0.19149(13) 0.38651(10) 0.0527(6) Uani 1 1 d . . .
C16A C 0.0732(3) -0.1150(3) 0.45857(17) 0.0736(13) Uani 1 1 d . . .
H16A H 0.0344 -0.0943 0.4669 0.110 Uiso 1 1 calc R . .
H16B H 0.1213 -0.0817 0.4669 0.110 Uiso 1 1 calc R . .
H16C H 0.0738 -0.1538 0.4801 0.110 Uiso 1 1 calc R . .
C1B C 0.3476(2) 0.0100(2) 0.2697(2) 0.0756(14) Uani 1 1 d . . .
H1B1 H 0.3322 0.0054 0.3050 0.113 Uiso 1 1 calc R . .
H1B2 H 0.3038 0.0031 0.2419 0.113 Uiso 1 1 calc R . .
H1B3 H 0.3799 0.0554 0.2686 0.113 Uiso 1 1 calc R . .
C2B C 0.38894(19) -0.0421(2) 0.25985(18) 0.0552(10) Uani 1 1 d . . .
O3B O 0.44446(12) -0.04074(12) 0.29750(10) 0.0451(5) Uani 1 1 d . . .
C4B C 0.3691(2) -0.0836(2) 0.21432(18) 0.0606(11) Uani 1 1 d . . .
H4B H 0.3266 -0.0801 0.1905 0.073 Uiso 1 1 calc R . .
C5B C 0.40646(19) -0.13273(18) 0.19846(15) 0.0501(9) Uani 1 1 d . . .
C6B C 0.3841(3) -0.1670(2) 0.14284(18) 0.0776(15) Uani 1 1 d . . .
H6B1 H 0.4268 -0.1577 0.1241 0.116 Uiso 1 1 calc R . .
H6B2 H 0.3446 -0.1498 0.1232 0.116 Uiso 1 1 calc R . .
H6B3 H 0.3661 -0.2159 0.1449 0.116 Uiso 1 1 calc R . .
N7B N 0.46043(14) -0.14643(14) 0.23144(11) 0.0401(6) Uani 1 1 d . . .
C8B C 0.50213(18) -0.19343(18) 0.21514(14) 0.0428(7) Uani 1 1 d . . .
H8B1 H 0.5495 -0.1679 0.2053 0.051 Uiso 1 1 calc R . .
H8B2 H 0.4731 -0.2237 0.1837 0.051 Uiso 1 1 calc R . .
C9B C 0.51666(18) -0.23459(16) 0.26283(12) 0.0389(7) Uani 1 1 d . . .
H9B1 H 0.4709 -0.2690 0.2665 0.047 Uiso 1 1 calc R . .
H9B2 H 0.5551 -0.2581 0.2575 0.047 Uiso 1 1 calc R . .
N10B N 0.54164(13) -0.18778(12) 0.31120(10) 0.0336(5) Uani 1 1 d . . .
C11B C 0.57984(16) -0.20253(15) 0.35444(12) 0.0340(6) Uani 1 1 d . . .
C12B C 0.60194(19) -0.26871(17) 0.35503(14) 0.0446(8) Uani 1 1 d . . .
H12D H 0.5574 -0.3066 0.3480 0.067 Uiso 1 1 calc R . .
H12E H 0.6302 -0.2717 0.3903 0.067 Uiso 1 1 calc R . .
H12F H 0.6325 -0.2706 0.3272 0.067 Uiso 1 1 calc R . .
C13B C 0.60271(19) -0.15847(17) 0.40191(12) 0.0400(7) Uani 1 1 d . . .
H13B H 0.6350 -0.1709 0.4300 0.048 Uiso 1 1 calc R . .
C14B C 0.58269(18) -0.09955(17) 0.41127(12) 0.0397(7) Uani 1 1 d . . .
O15B O 0.53580(12) -0.07712(11) 0.37936(9) 0.0376(5) Uani 1 1 d . . .
C16B C 0.6165(3) -0.0554(2) 0.46198(14) 0.0627(11) Uani 1 1 d . . .
H16D H 0.6490 -0.0131 0.4534 0.094 Uiso 1 1 calc R . .
H16E H 0.6453 -0.0789 0.4863 0.094 Uiso 1 1 calc R . .
H16F H 0.5772 -0.0452 0.4794 0.094 Uiso 1 1 calc R . .
C1C C 1.1540(3) 0.2160(3) 0.0886(2) 0.0826(15) Uani 1 1 d . . .
H1C1 H 1.1313 0.1767 0.0629 0.124 Uiso 1 1 calc R . .
H1C2 H 1.1921 0.2052 0.1151 0.124 Uiso 1 1 calc R . .
H1C3 H 1.1766 0.2546 0.0696 0.124 Uiso 1 1 calc R . .
C2C C 1.0965(2) 0.23316(18) 0.11641(17) 0.0517(9) Uani 1 1 d . . .
O3C O 1.04213(12) 0.24687(10) 0.08380(9) 0.0397(5) Uani 1 1 d . . .
C4C C 1.1037(2) 0.2371(2) 0.17085(18) 0.0600(10) Uani 1 1 d . . .
H4C H 1.1441 0.2235 0.1900 0.072 Uiso 1 1 calc R . .
C5C C 1.05649(19) 0.2594(2) 0.20156(14) 0.0482(8) Uani 1 1 d . . .
C6C C 1.0809(2) 0.2727(3) 0.26213(16) 0.0720(13) Uani 1 1 d . . .
H6C1 H 1.0986 0.3216 0.2714 0.108 Uiso 1 1 calc R . .
H6C2 H 1.1209 0.2512 0.2735 0.108 Uiso 1 1 calc R . .
H6C3 H 1.0389 0.2539 0.2803 0.108 Uiso 1 1 calc R . .
N7C N 0.99418(14) 0.27130(12) 0.17946(10) 0.0346(5) Uani 1 1 d . . .
C8C C 0.9510(2) 0.30262(18) 0.21023(15) 0.0491(8) Uani 1 1 d . . .
H8C1 H 0.9635 0.3520 0.2068 0.059 Uiso 1 1 calc R . .
H8C2 H 0.9619 0.2946 0.2487 0.059 Uiso 1 1 calc R . .
C9C C 0.8714(2) 0.27234(19) 0.18905(16) 0.0502(9) Uani 1 1 d . . .
H9C1 H 0.8551 0.2273 0.2028 0.060 Uiso 1 1 calc R . .
H9C2 H 0.8415 0.3015 0.2011 0.060 Uiso 1 1 calc R . .
N10C N 0.86066(15) 0.26572(13) 0.12993(12) 0.0425(6) Uani 1 1 d . . .
C11C C 0.7962(2) 0.26215(19) 0.1014(2) 0.0607(11) Uani 1 1 d U . .
C12C C 0.7334(2) 0.2756(3) 0.1274(3) 0.0925(18) Uani 1 1 d U . .
H12G H 0.7299 0.2512 0.1599 0.139 Uiso 1 1 calc R . .
H12H H 0.6868 0.2601 0.1022 0.139 Uiso 1 1 calc R . .
H12I H 0.7431 0.3242 0.1368 0.139 Uiso 1 1 calc R . .
C13C C 0.7813(2) 0.2483(2) 0.0465(2) 0.0781(16) Uani 1 1 d . A .
H13C H 0.7321 0.2449 0.0295 0.094 Uiso 1 1 calc R . .
C14C C 0.8312(3) 0.2386(2) 0.01324(17) 0.0757(16) Uani 1 1 d DU . .
O15C O 0.89979(15) 0.24048(12) 0.03025(9) 0.0530(6) Uani 1 1 d . A .
C16C C 0.8249(8) 0.2135(6) -0.0488(3) 0.070(3) Uiso 0.484(19) 1 d PDU A 1
H16G H 0.8616 0.2454 -0.0652 0.106 Uiso 0.484(19) 1 calc PR A 1
H16H H 0.7751 0.2114 -0.0678 0.106 Uiso 0.484(19) 1 calc PR A 1
H16I H 0.8340 0.1685 -0.0511 0.106 Uiso 0.484(19) 1 calc PR A 1
C16' C 0.7972(5) 0.2362(4) -0.0433(3) 0.048(3) Uani 0.516(19) 1 d PDU A 2
H16X H 0.8204 0.2777 -0.0589 0.072 Uiso 0.516(19) 1 calc PR A 2
H16Y H 0.7442 0.2322 -0.0455 0.072 Uiso 0.516(19) 1 calc PR A 2
H16Z H 0.8045 0.1970 -0.0631 0.072 Uiso 0.516(19) 1 calc PR A 2
N1D N 0.24734(16) -0.55151(13) 0.15473(10) 0.0390(6) Uani 1 1 d . . .
C2D C 0.2757(2) -0.56559(18) 0.11178(14) 0.0529(9) Uani 1 1 d . . .
H2D H 0.2685 -0.5400 0.0817 0.063 Uiso 1 1 calc R . .
N3D N 0.3135(3) -0.61216(18) 0.10683(15) 0.0752(12) Uani 1 1 d . . .
C4D C 0.3201(4) -0.6488(2) 0.14943(19) 0.0876(18) Uani 1 1 d . . .
H4D H 0.3448 -0.6836 0.1475 0.105 Uiso 1 1 calc R . .
C5D C 0.2931(3) -0.6386(2) 0.19552(17) 0.0669(12) Uani 1 1 d . . .
H5D H 0.2991 -0.6651 0.2252 0.080 Uiso 1 1 calc R . .
C6D C 0.2567(2) -0.58828(15) 0.19693(13) 0.0417(7) Uani 1 1 d . . .
C7D C 0.2244(2) -0.57263(16) 0.24556(13) 0.0409(7) Uani 1 1 d . . .
O8D O 0.23611(16) -0.60414(12) 0.28588(10) 0.0529(6) Uani 1 1 d . . .
N9D N 0.18755(14) -0.52594(12) 0.23857(10) 0.0330(5) Uani 1 1 d . . .
C10D C 0.15668(18) -0.50765(15) 0.28334(12) 0.0350(6) Uani 1 1 d . . .
C11D C 0.08143(19) -0.52704(16) 0.28364(14) 0.0423(7) Uani 1 1 d . . .
H11D H 0.0490 -0.5539 0.2541 0.051 Uiso 1 1 calc R . .
C12D C 0.0535(2) -0.50698(18) 0.32756(17) 0.0516(9) Uani 1 1 d . . .
H12J H 0.0021 -0.5226 0.3286 0.062 Uiso 1 1 calc R . .
C13D C 0.0986(2) -0.46524(17) 0.36934(15) 0.0488(8) Uani 1 1 d . . .
H13D H 0.0782 -0.4509 0.3984 0.059 Uiso 1 1 calc R . .
C14D C 0.17432(19) -0.44393(15) 0.36914(13) 0.0384(7) Uani 1 1 d . . .
C15D C 0.20342(18) -0.46599(14) 0.32727(12) 0.0345(6) Uani 1 1 d . . .
H15D H 0.2554 -0.4531 0.3279 0.041 Uiso 1 1 calc R . .
N16D N 0.22168(17) -0.39783(14) 0.41107(11) 0.0423(6) Uani 1 1 d . . .
C17D C 0.2611(3) -0.4233(2) 0.44748(15) 0.0617(12) Uani 1 1 d . B .
O18D O 0.2638(2) -0.48403(15) 0.45248(12) 0.0888(12) Uani 1 1 d . . .
C19D C 0.3073(3) -0.3718(2) 0.49096(16) 0.0739(14) Uani 1 1 d DU . .
C20D C 0.3301(4) -0.3961(4) 0.5406(3) 0.0534(16) Uiso 0.593(6) 1 d PDU B 1
H20D H 0.3230 -0.4428 0.5458 0.064 Uiso 0.593(6) 1 calc PR B 1
C21D C 0.3642(3) -0.3446(3) 0.5814(3) 0.0509(16) Uiso 0.593(6) 1 d PDU B 1
H21D H 0.3858 -0.3567 0.6148 0.061 Uiso 0.593(6) 1 calc PR B 1
N22D N 0.3675(2) -0.2789(2) 0.57508(19) 0.0440(13) Uiso 0.593(6) 1 d PDU B 1
C23D C 0.3391(2) -0.2665(3) 0.5265(2) 0.0371(12) Uiso 0.593(6) 1 d PDU B 1
H23D H 0.3417 -0.2202 0.5221 0.044 Uiso 0.593(6) 1 calc PR B 1
C20' C 0.3675(6) -0.3787(6) 0.5325(4) 0.064(3) Uiso 0.407(6) 1 d PD B 2
H20' H 0.3728 -0.4230 0.5380 0.076 Uiso 0.407(6) 1 calc PR B 2
C21' C 0.4173(7) -0.3251(6) 0.5645(5) 0.076(3) Uiso 0.407(6) 1 d PD B 2
H21' H 0.4526 -0.3344 0.5921 0.091 Uiso 0.407(6) 1 calc PR B 2
N22' N 0.4169(5) -0.2603(5) 0.5574(4) 0.071(3) Uiso 0.407(6) 1 d PD B 2
C23' C 0.3649(5) -0.2488(6) 0.5190(3) 0.055(2) Uiso 0.407(6) 1 d PD B 2
H23' H 0.3635 -0.2035 0.5134 0.066 Uiso 0.407(6) 1 calc PR B 2
N24D N 0.30866(19) -0.30615(16) 0.48438(11) 0.0574(9) Uani 1 1 d DU B .
C5E C 0.0184(2) -0.3182(2) 0.44086(16) 0.0537(9) Uani 1 1 d . . .
H5E H -0.0274 -0.3248 0.4175 0.064 Uiso 1 1 calc R . .
C2E C 0.1465(2) -0.3017(2) 0.50785(15) 0.0543(9) Uani 1 1 d . . .
H2E H 0.1921 -0.2961 0.5313 0.065 Uiso 1 1 calc R . .
N3E N 0.0855(2) -0.31195(19) 0.52991(14) 0.0645(9) Uani 1 1 d . . .
C4E C 0.0219(3) -0.3199(2) 0.49588(19) 0.0683(12) Uani 1 1 d . . .
H4E H -0.0228 -0.3270 0.5102 0.082 Uiso 1 1 calc R . .
N1E N 0.14895(17) -0.29868(14) 0.45527(11) 0.0436(6) Uani 1 1 d . . .
C6E C 0.0846(2) -0.30666(16) 0.42132(14) 0.0427(8) Uani 1 1 d . . .
C7E C 0.08884(18) -0.30066(16) 0.36278(13) 0.0381(7) Uani 1 1 d . . .
O8E O 0.02860(12) -0.30710(11) 0.33091(9) 0.0401(5) Uani 1 1 d . . .
N9E N 0.15572(14) -0.29002(12) 0.35111(10) 0.0335(5) Uani 1 1 d . . .
C10E C 0.16303(16) -0.28672(15) 0.29630(12) 0.0330(6) Uani 1 1 d . . .
C11E C 0.19712(16) -0.22640(14) 0.27597(12) 0.0328(6) Uani 1 1 d . . .
H11E H 0.2138 -0.1856 0.2986 0.039 Uiso 1 1 calc R . .
C12E C 0.20644(17) -0.22635(15) 0.22305(13) 0.0353(6) Uani 1 1 d . . .
H12K H 0.2291 -0.1850 0.2094 0.042 Uiso 1 1 calc R . .
C13E C 0.18355(17) -0.28534(14) 0.18874(12) 0.0344(6) Uani 1 1 d . . .
H13E H 0.1915 -0.2845 0.1525 0.041 Uiso 1 1 calc R . .
C14E C 0.14878(16) -0.34554(14) 0.20876(12) 0.0338(6) Uani 1 1 d . . .
C15E C 0.13769(16) -0.34571(15) 0.26161(12) 0.0324(6) Uani 1 1 d . . .
H15E H 0.1124 -0.3865 0.2746 0.039 Uiso 1 1 calc R . .
N16E N 0.12712(14) -0.40851(12) 0.17676(10) 0.0339(5) Uani 1 1 d . . .
C17E C 0.0615(2) -0.42228(17) 0.14564(16) 0.0523(10) Uani 1 1 d . . .
O18E O 0.01689(18) -0.38622(13) 0.13754(15) 0.0882(13) Uani 1 1 d . . .
C19E C 0.0376(2) -0.49385(17) 0.12144(15) 0.0490(9) Uani 1 1 d . . .
C20E C -0.0321(2) -0.52163(19) 0.09329(19) 0.0665(13) Uani 1 1 d . . .
H20E H -0.0649 -0.4944 0.0830 0.080 Uiso 1 1 calc R . .
C21E C -0.0529(2) -0.59112(17) 0.08038(16) 0.0526(9) Uani 1 1 d . . .
H21E H -0.1016 -0.6118 0.0623 0.063 Uiso 1 1 calc R . .
N22E N -0.00639(15) -0.62919(13) 0.09268(11) 0.0400(6) Uani 1 1 d . . .
C23E C 0.06297(18) -0.59781(14) 0.11566(12) 0.0344(6) Uani 1 1 d . . .
H23E H 0.0974 -0.6245 0.1218 0.041 Uiso 1 1 calc R . .
N24E N 0.08730(14) -0.53194(12) 0.13058(10) 0.0351(5) Uani 1 1 d . . .
N1F N 0.21994(15) -0.43238(12) 0.09715(10) 0.0362(6) Uani 1 1 d . . .
C2F C 0.1823(2) -0.44546(17) 0.04677(13) 0.0443(8) Uani 1 1 d . . .
H2F H 0.1338 -0.4747 0.0425 0.053 Uiso 1 1 calc R . .
N3F N 0.20543(18) -0.42191(15) 0.00224(11) 0.0475(7) Uani 1 1 d . . .
C4F C 0.2736(2) -0.3813(2) 0.00947(15) 0.0518(9) Uani 1 1 d . . .
H4F H 0.2935 -0.3637 -0.0210 0.062 Uiso 1 1 calc R . .
C5F C 0.3169(2) -0.36373(19) 0.06019(14) 0.0486(8) Uani 1 1 d . . .
H5F H 0.3651 -0.3341 0.0644 0.058 Uiso 1 1 calc R . .
C6F C 0.28816(18) -0.39011(15) 0.10357(13) 0.0359(6) Uani 1 1 d . . .
C7F C 0.33121(17) -0.37329(15) 0.15997(13) 0.0372(7) Uani 1 1 d . . .
O8F O 0.39415(13) -0.33356(14) 0.16458(10) 0.0541(6) Uani 1 1 d . . .
N9F N 0.29607(13) -0.40416(12) 0.19677(10) 0.0321(5) Uani 1 1 d . . .
C10F C 0.33208(16) -0.38748(14) 0.25116(12) 0.0320(6) Uani 1 1 d . . .
C11F C 0.37575(17) -0.42615(15) 0.27641(13) 0.0375(7) Uani 1 1 d . . .
H11F H 0.3852 -0.4625 0.2567 0.045 Uiso 1 1 calc R . .
C12F C 0.40574(18) -0.41192(17) 0.33035(14) 0.0422(7) Uani 1 1 d . . .
H12L H 0.4365 -0.4380 0.3471 0.051 Uiso 1 1 calc R . .
C13F C 0.39121(18) -0.35951(16) 0.36054(13) 0.0386(7) Uani 1 1 d . . .
H13F H 0.4112 -0.3507 0.3976 0.046 Uiso 1 1 calc R . .
C14F C 0.34777(16) -0.32096(14) 0.33602(12) 0.0325(6) Uani 1 1 d . . .
C15F C 0.32028(16) -0.33348(14) 0.28084(11) 0.0300(6) Uani 1 1 d . . .
H15F H 0.2932 -0.3048 0.2634 0.036 Uiso 1 1 calc R . .
N16F N 0.32668(14) -0.27151(12) 0.36723(10) 0.0333(5) Uani 1 1 d . . .
C17F C 0.35380(16) -0.20717(15) 0.36001(12) 0.0339(6) Uani 1 1 d . . .
O18F O 0.39826(12) -0.18209(11) 0.32980(10) 0.0420(5) Uani 1 1 d . . .
C19F C 0.32535(17) -0.15939(16) 0.39304(12) 0.0364(7) Uani 1 1 d . . .
C20F C 0.3491(2) -0.09029(16) 0.39240(13) 0.0419(7) Uani 1 1 d . . .
H20F H 0.3851 -0.0701 0.3713 0.050 Uiso 1 1 calc R . .
C21F C 0.3187(2) -0.05119(16) 0.42362(13) 0.0457(8) Uani 1 1 d . . .
H21F H 0.3344 -0.0034 0.4234 0.055 Uiso 1 1 calc R . .
N22F N 0.26821(17) -0.07749(14) 0.45412(11) 0.0451(7) Uani 1 1 d . . .
C23F C 0.24865(19) -0.14489(16) 0.45180(13) 0.0389(7) Uani 1 1 d . . .
H23F H 0.2126 -0.1651 0.4728 0.047 Uiso 1 1 calc R . .
N24F N 0.27436(15) -0.18696(13) 0.42308(10) 0.0363(6) Uani 1 1 d . . .
N1G N 0.81604(13) -0.07276(13) 0.39077(9) 0.0338(5) Uani 1 1 d . . .
C2G C 0.78837(18) -0.07734(18) 0.43640(12) 0.0398(7) Uani 1 1 d . . .
H2G H 0.7709 -0.0403 0.4476 0.048 Uiso 1 1 calc R . .
N3G N 0.78279(15) -0.12846(16) 0.46775(10) 0.0436(7) Uani 1 1 d . . .
C4G C 0.80764(19) -0.1802(2) 0.45093(13) 0.0472(8) Uani 1 1 d . . .
H4G H 0.8044 -0.2183 0.4717 0.057 Uiso 1 1 calc R . .
C5G C 0.8378(2) -0.1800(2) 0.40440(13) 0.0485(9) Uani 1 1 d . . .
H5G H 0.8557 -0.2169 0.3935 0.058 Uiso 1 1 calc R . .
C6G C 0.84127(17) -0.12488(17) 0.37431(12) 0.0382(7) Uani 1 1 d . . .
C7G C 0.87360(16) -0.11730(16) 0.32300(11) 0.0333(6) Uani 1 1 d . . .
O8G O 0.88947(14) -0.16846(13) 0.30329(9) 0.0461(6) Uani 1 1 d . . .
N9G N 0.88077(13) -0.05750(13) 0.30466(9) 0.0327(5) Uani 1 1 d . . .
C10G C 0.91184(15) -0.04510(16) 0.25665(11) 0.0317(6) Uani 1 1 d . . .
C11G C 0.97745(16) 0.00570(16) 0.25793(12) 0.0337(6) Uani 1 1 d . . .
H11G H 1.0033 0.0292 0.2911 0.040 Uiso 1 1 calc R . .
C12G C 1.00421(16) 0.02134(16) 0.21120(12) 0.0348(6) Uani 1 1 d . . .
H12M H 1.0500 0.0542 0.2127 0.042 Uiso 1 1 calc R . .
C13G C 0.96595(16) -0.00973(15) 0.16151(11) 0.0311(6) Uani 1 1 d . . .
H13G H 0.9843 0.0028 0.1294 0.037 Uiso 1 1 calc R . .
C14G C 0.89997(15) -0.05968(14) 0.16011(11) 0.0277(5) Uani 1 1 d . . .
C15G C 0.87433(16) -0.07834(15) 0.20730(11) 0.0299(6) Uani 1 1 d . . .
H15G H 0.8309 -0.1140 0.2061 0.036 Uiso 1 1 calc R . .
N16G N 0.85344(13) -0.08883(12) 0.11014(9) 0.0293(5) Uani 1 1 d . . .
C17G C 0.85639(16) -0.14944(14) 0.09285(11) 0.0311(6) Uani 1 1 d . . .
O18G O 0.90011(12) -0.18317(11) 0.10887(9) 0.0402(5) Uani 1 1 d . . .
C19G C 0.79296(17) -0.18148(15) 0.04734(12) 0.0336(6) Uani 1 1 d . . .
C20G C 0.77213(19) -0.24995(16) 0.03276(13) 0.0397(7) Uani 1 1 d . . .
H20G H 0.7994 -0.2792 0.0490 0.048 Uiso 1 1 calc R . .
C21G C 0.7108(2) -0.27482(17) -0.00596(14) 0.0445(8) Uani 1 1 d . . .
H21G H 0.6958 -0.3220 -0.0159 0.053 Uiso 1 1 calc R . .
N22G N 0.67175(17) -0.23534(15) -0.03003(12) 0.0480(7) Uani 1 1 d . . .
C23G C 0.6958(2) -0.16961(18) -0.01404(13) 0.0471(8) Uani 1 1 d . . .
H23G H 0.6690 -0.1404 -0.0310 0.056 Uiso 1 1 calc R . .
N24G N 0.75428(15) -0.14092(13) 0.02373(10) 0.0359(6) Uani 1 1 d . . .
N1H N 0.92249(14) 0.06164(14) 0.38613(10) 0.0392(6) Uani 1 1 d . . .
C2H C 0.96590(19) 0.0431(2) 0.42639(13) 0.0470(8) Uani 1 1 d . . .
H2H H 0.9479 -0.0003 0.4388 0.056 Uiso 1 1 calc R . .
N3H N 1.03177(18) 0.0796(2) 0.45059(13) 0.0631(9) Uani 1 1 d . . .
C4H C 1.0542(3) 0.1419(3) 0.43343(17) 0.0811(16) Uani 1 1 d . . .
H4H H 1.1002 0.1706 0.4504 0.097 Uiso 1 1 calc R . .
C5H C 1.0130(3) 0.1660(3) 0.39195(15) 0.0733(14) Uani 1 1 d . . .
H5H H 1.0294 0.2103 0.3808 0.088 Uiso 1 1 calc R . .
C6H C 0.9469(2) 0.1219(2) 0.36774(14) 0.0520(9) Uani 1 1 d . . .
C7H C 0.9020(2) 0.14002(17) 0.31810(13) 0.0448(8) Uani 1 1 d . . .
O8H O 0.92038(18) 0.19803(13) 0.30270(10) 0.0645(8) Uani 1 1 d . . .
N9H N 0.84866(14) 0.08721(13) 0.29534(10) 0.0356(6) Uani 1 1 d . . .
C10H C 0.80959(16) 0.09522(14) 0.24400(12) 0.0314(6) Uani 1 1 d . . .
C11H C 0.74476(18) 0.11671(16) 0.23812(13) 0.0383(7) Uani 1 1 d . . .
H11H H 0.7263 0.1291 0.2688 0.046 Uiso 1 1 calc R . .
C12H C 0.70769(18) 0.11979(16) 0.18726(14) 0.0406(7) Uani 1 1 d . . .
H12N H 0.6643 0.1357 0.1834 0.049 Uiso 1 1 calc R . .
C13H C 0.73211(16) 0.10030(15) 0.14174(12) 0.0340(6) Uani 1 1 d . . .
H13H H 0.7051 0.1019 0.1071 0.041 Uiso 1 1 calc R . .
C14H C 0.79653(16) 0.07841(14) 0.14712(12) 0.0310(6) Uani 1 1 d . . .
C15H C 0.83546(16) 0.07696(14) 0.19843(11) 0.0299(6) Uani 1 1 d . . .
H15H H 0.8802 0.0633 0.2023 0.036 Uiso 1 1 calc R . .
N16H N 0.82012(13) 0.05335(12) 0.10116(9) 0.0288(5) Uani 1 1 d . . .
C17H C 0.88165(16) 0.09109(14) 0.08738(11) 0.0299(6) Uani 1 1 d . . .
O18H O 0.92228(12) 0.14591(10) 0.11005(8) 0.0351(4) Uani 1 1 d . . .
C19H C 0.90220(16) 0.06273(14) 0.03829(11) 0.0299(6) Uani 1 1 d . . .
C20H C 0.95732(17) 0.09898(16) 0.01203(12) 0.0357(6) Uani 1 1 d . . .
H20H H 0.9855 0.1433 0.0251 0.043 Uiso 1 1 calc R . .
C21H C 0.96930(18) 0.06781(17) -0.03387(13) 0.0405(7) Uani 1 1 d . . .
H21H H 1.0064 0.0919 -0.0525 0.049 Uiso 1 1 calc R . .
N22H N 0.93081(16) 0.00481(14) -0.05348(11) 0.0415(6) Uani 1 1 d . . .
C23H C 0.87927(17) -0.02568(16) -0.02568(11) 0.0344(6) Uani 1 1 d . . .
H23H H 0.8514 -0.0701 -0.0388 0.041 Uiso 1 1 calc R . .
N24H N 0.86267(14) -0.00039(12) 0.01867(9) 0.0325(5) Uani 1 1 d . . .
N1J N 0.75088(14) 0.05143(13) 0.37322(10) 0.0354(5) Uani 1 1 d . . .
C2J C 0.7695(2) 0.10675(17) 0.40754(13) 0.0424(7) Uani 1 1 d . . .
H2J H 0.8182 0.1185 0.4275 0.051 Uiso 1 1 calc R . .
N3J N 0.72631(19) 0.14655(17) 0.41616(12) 0.0542(8) Uani 1 1 d . . .
C4J C 0.6583(2) 0.1286(2) 0.38805(15) 0.0565(10) Uani 1 1 d . . .
H4J H 0.6261 0.1566 0.3922 0.068 Uiso 1 1 calc R . .
C5J C 0.6319(2) 0.07070(18) 0.35285(13) 0.0434(8) Uani 1 1 d . . .
H5J H 0.5823 0.0577 0.3346 0.052 Uiso 1 1 calc R . .
C6J C 0.68129(16) 0.03324(15) 0.34574(11) 0.0322(6) Uani 1 1 d . . .
C7J C 0.66209(16) -0.02538(14) 0.30384(11) 0.0302(6) Uani 1 1 d . . .
O8J O 0.59548(11) -0.04562(10) 0.28114(8) 0.0335(4) Uani 1 1 d . . .
N9J N 0.71913(13) -0.04552(11) 0.29364(9) 0.0287(5) Uani 1 1 d . . .
C10J C 0.70614(15) -0.09213(15) 0.24757(11) 0.0300(6) Uani 1 1 d . . .
C11J C 0.70687(15) -0.15949(14) 0.25158(11) 0.0299(6) Uani 1 1 d . . .
H11J H 0.7133 -0.1771 0.2857 0.036 Uiso 1 1 calc R . .
C12J C 0.69809(16) -0.20060(14) 0.20504(12) 0.0321(6) Uani 1 1 d . . .
H12O H 0.6976 -0.2469 0.2076 0.039 Uiso 1 1 calc R . .
C13J C 0.69003(16) -0.17549(15) 0.15485(11) 0.0322(6) Uani 1 1 d . . .
H13J H 0.6849 -0.2041 0.1234 0.039 Uiso 1 1 calc R . .
C14J C 0.68951(15) -0.10809(15) 0.15098(12) 0.0318(6) Uani 1 1 d . . .
C15J C 0.69605(15) -0.06722(14) 0.19735(11) 0.0287(6) Uani 1 1 d . . .
H15J H 0.6936 -0.0217 0.1947 0.034 Uiso 1 1 calc R . .
N16J N 0.68865(14) -0.07696(13) 0.10085(10) 0.0342(5) Uani 1 1 d . . .
C17J C 0.62750(19) -0.0593(2) 0.08175(14) 0.0499(9) Uani 1 1 d . . .
O18J O 0.56504(14) -0.07439(17) 0.09609(11) 0.0664(8) Uani 1 1 d . . .
C19J C 0.63779(19) -0.0145(2) 0.03555(15) 0.0500(9) Uani 1 1 d . . .
C20J C 0.5884(2) 0.0243(3) 0.01985(19) 0.0725(14) Uani 1 1 d . . .
H20J H 0.5470 0.0235 0.0371 0.087 Uiso 1 1 calc R . .
C21J C 0.6031(2) 0.0637(3) -0.0222(2) 0.0785(15) Uani 1 1 d . . .
H21J H 0.5699 0.0900 -0.0344 0.094 Uiso 1 1 calc R . .
N22J N 0.66209(18) 0.0670(2) -0.04680(15) 0.0651(10) Uani 1 1 d . . .
C23J C 0.7082(2) 0.03165(19) -0.02663(15) 0.0507(9) Uani 1 1 d . . .
H23J H 0.7518 0.0358 -0.0419 0.061 Uiso 1 1 calc R . .
N24J N 0.69913(15) -0.00938(14) 0.01331(10) 0.0400(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 12 2 0.0684 1.0000 12.0000 2.0000 -0.2701 -0.0852 0.9390
0 -13 -2 0.0859 0.0000 -13.0000 -2.0000 0.2024 0.0654 -1.0091
10 -10 0 0.0950 10.0000 -10.0000 0.0000 -0.6768 -0.1978 -0.7016
-12 0 -2 0.0377 -12.0000 0.0000 -2.0000 1.0039 0.2897 -0.0910
0 1 16 0.0421 0.0000 1.0000 16.0000 -0.5251 0.8182 0.2254
-1 0 -16 0.0413 -1.0000 0.0000 -16.0000 0.5928 -0.7985 -0.1552
3 -13 6 0.0887 3.0000 -13.0000 6.0000 -0.2897 0.3827 -0.9164
12 -1 -7 0.0590 12.0000 -1.0000 -7.0000 -0.7039 -0.7443 -0.0691
-5 -10 5 0.0781 -5.0000 -10.0000 5.0000 0.3370 0.5541 -0.7454
-3 13 1 0.0705 -3.0000 13.0000 1.0000 0.0646 -0.0190 0.9817
5 0 -16 0.0429 5.0000 0.0000 -16.0000 0.1230 -0.9953 -0.1191
1 12 -8 0.0682 1.0000 12.0000 -8.0000 0.0515 -0.6048 0.8457
4 -11 -8 0.0836 4.0000 -11.0000 -8.0000 0.0609 -0.4035 -0.8886
6 0 12 0.0585 6.0000 -0.0000 12.0000 -0.8557 0.4266 0.1481
6 -11 7 0.0835 6.0000 -11.0000 7.0000 -0.5780 0.3101 -0.7366
-7 1 15 0.0450 -7.0000 1.0000 15.0000 0.0552 0.9959 0.1739
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
N9H Ni1 N9G 100.69(10) . .
N9H Ni1 N1G 169.33(10) . .
N9G Ni1 N1G 79.06(10) . .
N9H Ni1 N9J 99.20(10) . .
N9G Ni1 N9J 95.84(9) . .
N1G Ni1 N9J 91.42(9) . .
N9H Ni1 N1H 78.45(11) . .
N9G Ni1 N1H 91.18(10) . .
N1G Ni1 N1H 90.88(10) . .
N9J Ni1 N1H 172.92(10) . .
N9H Ni1 N1J 86.77(10) . .
N9G Ni1 N1J 170.81(10) . .
N1G Ni1 N1J 94.61(10) . .
N9J Ni1 N1J 77.53(9) . .
N1H Ni1 N1J 95.61(10) . .
N16D Ni2 N9E 97.44(10) . .
N16D Ni2 N16F 99.38(10) . .
N9E Ni2 N16F 96.33(10) . .
N16D Ni2 N24F 171.61(11) . .
N9E Ni2 N24F 90.84(10) . .
N16F Ni2 N24F 78.32(10) . .
N16D Ni2 N24D 78.07(12) . .
N9E Ni2 N24D 168.13(12) . .
N16F Ni2 N24D 95.25(11) . .
N24F Ni2 N24D 94.04(11) . .
N16D Ni2 N1E 90.23(11) . .
N9E Ni2 N1E 77.85(11) . .
N16F Ni2 N1E 169.40(10) . .
N24F Ni2 N1E 92.79(11) . .
N24D Ni2 N1E 91.09(12) . .
N9D Ni3 N16E 103.69(10) . .
N9D Ni3 N9F 97.48(10) . .
N16E Ni3 N9F 97.65(10) . .
N9D Ni3 N1F 166.31(10) . .
N16E Ni3 N1F 89.86(10) . .
N9F Ni3 N1F 78.50(10) . .
N9D Ni3 N24E 93.18(10) . .
N16E Ni3 N24E 77.03(10) . .
N9F Ni3 N24E 168.98(10) . .
N1F Ni3 N24E 91.73(10) . .
N9D Ni3 N1D 77.65(10) . .
N16E Ni3 N1D 170.81(10) . .
N9F Ni3 N1D 91.15(10) . .
N1F Ni3 N1D 89.29(10) . .
N24E Ni3 N1D 93.84(10) . .
N16J Ni5 N16H 99.18(10) . .
N16J Ni5 N16G 99.36(9) . .
N16H Ni5 N16G 97.64(9) . .
N16J Ni5 N24G 88.33(10) . .
N16H Ni5 N24G 172.09(10) . .
N16G Ni5 N24G 78.57(10) . .
N16J Ni5 N24H 169.96(10) . .
N16H Ni5 N24H 78.08(9) . .
N16G Ni5 N24H 90.60(9) . .
N24G Ni5 N24H 94.93(10) . .
N16J Ni5 N24J 78.72(10) . .
N16H Ni5 N24J 88.43(10) . .
N16G Ni5 N24J 173.87(10) . .
N24G Ni5 N24J 95.51(10) . .
N24H Ni5 N24J 91.51(10) . .
O15A Mn1 O3A 93.45(12) . .
O15A Mn1 N7A 174.90(12) . .
O3A Mn1 N7A 91.12(12) . .
O15A Mn1 N10A 91.77(12) . .
O3A Mn1 N10A 174.39(12) . .
N7A Mn1 N10A 83.58(12) . .
O15A Mn1 O8G 89.95(10) . 1_455
O3A Mn1 O8G 88.67(10) . 1_455
N7A Mn1 O8G 87.90(10) . 1_455
N10A Mn1 O8G 89.28(10) . 1_455
O15A Mn1 O8E 90.37(10) . .
O3A Mn1 O8E 88.05(10) . .
N7A Mn1 O8E 92.05(10) . .
N10A Mn1 O8E 93.98(10) . .
O8G Mn1 O8E 176.72(9) 1_455 .
O15B Mn2 O3B 91.39(10) . .
O15B Mn2 N7B 176.40(11) . .
O3B Mn2 N7B 91.99(11) . .
O15B Mn2 N10B 92.93(10) . .
O3B Mn2 N10B 174.55(10) . .
N7B Mn2 N10B 83.77(11) . .
O15B Mn2 O8J 89.54(9) . .
O3B Mn2 O8J 92.27(9) . .
N7B Mn2 O8J 89.09(10) . .
N10B Mn2 O8J 91.09(9) . .
O15B Mn2 O18F 92.28(9) . .
O3B Mn2 O18F 91.80(9) . .
N7B Mn2 O18F 88.86(10) . .
N10B Mn2 O18F 84.72(9) . .
O8J Mn2 O18F 175.51(8) . .
O15C Mn3 O3C 93.49(11) . .
O15C Mn3 N7C 172.83(12) . .
O3C Mn3 N7C 91.14(10) . .
O15C Mn3 N10C 91.74(13) . .
O3C Mn3 N10C 172.32(10) . .
N7C Mn3 N10C 83.14(12) . .
O15C Mn3 O18H 92.41(9) . .
O3C Mn3 O18H 89.67(9) . .
N7C Mn3 O18H 93.08(9) . .
N10C Mn3 O18H 95.73(10) . .
O15C Mn3 N22E 88.02(10) . 1_665
O3C Mn3 N22E 83.47(10) . 1_665
N7C Mn3 N22E 87.08(10) . 1_665
N10C Mn3 N22E 91.10(11) . 1_665
O18H Mn3 N22E 173.14(9) . 1_665
C2A C1A H1A1 109.5 . .
C2A C1A H1A2 109.5 . .
H1A1 C1A H1A2 109.5 . .
C2A C1A H1A3 109.5 . .
H1A1 C1A H1A3 109.5 . .
H1A2 C1A H1A3 109.5 . .
O3A C2A C4A 124.7(4) . .
O3A C2A C1A 113.7(4) . .
C4A C2A C1A 121.5(4) . .
C2A O3A Mn1 123.7(3) . .
C2A C4A C5A 125.7(4) . .
C2A C4A H4A 117.2 . .
C5A C4A H4A 117.2 . .
N7A C5A C4A 121.9(4) . .
N7A C5A C6A 120.6(4) . .
C4A C5A C6A 117.5(4) . .
C5A C6A H6A1 109.5 . .
C5A C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
C5A C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
C5A N7A C8A 123.7(3) . .
C5A N7A Mn1 125.1(3) . .
C8A N7A Mn1 111.1(2) . .
N7A C8A C9A 107.3(3) . .
N7A C8A H8A1 110.3 . .
C9A C8A H8A1 110.3 . .
N7A C8A H8A2 110.3 . .
C9A C8A H8A2 110.3 . .
H8A1 C8A H8A2 108.5 . .
N10A C9A C8A 108.2(3) . .
N10A C9A H9A1 110.1 . .
C8A C9A H9A1 110.1 . .
N10A C9A H9A2 110.1 . .
C8A C9A H9A2 110.1 . .
H9A1 C9A H9A2 108.4 . .
C11A N10A C9A 119.8(3) . .
C11A N10A Mn1 127.0(3) . .
C9A N10A Mn1 112.7(2) . .
N10A C11A C13A 122.0(4) . .
N10A C11A C12A 120.6(3) . .
C13A C11A C12A 117.5(3) . .
C11A C12A H12A 109.5 . .
C11A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C11A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C14A C13A C11A 126.4(4) . .
C14A C13A H13A 116.8 . .
C11A C13A H13A 116.8 . .
O15A C14A C13A 125.7(4) . .
O15A C14A C16A 113.6(4) . .
C13A C14A C16A 120.7(4) . .
C14A O15A Mn1 127.1(3) . .
C14A C16A H16A 109.5 . .
C14A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C14A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C2B C1B H1B1 109.5 . .
C2B C1B H1B2 109.5 . .
H1B1 C1B H1B2 109.5 . .
C2B C1B H1B3 109.5 . .
H1B1 C1B H1B3 109.5 . .
H1B2 C1B H1B3 109.5 . .
O3B C2B C4B 125.5(4) . .
O3B C2B C1B 113.9(4) . .
C4B C2B C1B 120.6(4) . .
C2B O3B Mn2 125.3(3) . .
C2B C4B C5B 126.2(3) . .
C2B C4B H4B 116.9 . .
C5B C4B H4B 116.9 . .
N7B C5B C4B 121.0(4) . .
N7B C5B C6B 119.9(4) . .
C4B C5B C6B 119.0(3) . .
C5B C6B H6B1 109.5 . .
C5B C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
C5B C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
C5B N7B C8B 122.0(3) . .
C5B N7B Mn2 126.6(3) . .
C8B N7B Mn2 111.45(19) . .
N7B C8B C9B 107.3(3) . .
N7B C8B H8B1 110.3 . .
C9B C8B H8B1 110.3 . .
N7B C8B H8B2 110.3 . .
C9B C8B H8B2 110.3 . .
H8B1 C8B H8B2 108.5 . .
N10B C9B C8B 107.9(3) . .
N10B C9B H9B1 110.1 . .
C8B C9B H9B1 110.1 . .
N10B C9B H9B2 110.1 . .
C8B C9B H9B2 110.1 . .
H9B1 C9B H9B2 108.4 . .
C11B N10B C9B 122.0(3) . .
C11B N10B Mn2 125.2(2) . .
C9B N10B Mn2 111.94(19) . .
N10B C11B C13B 122.6(3) . .
N10B C11B C12B 120.0(3) . .
C13B C11B C12B 117.5(3) . .
C11B C12B H12D 109.5 . .
C11B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C11B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C14B C13B C11B 126.4(3) . .
C14B C13B H13B 116.8 . .
C11B C13B H13B 116.8 . .
O15B C14B C13B 125.4(3) . .
O15B C14B C16B 114.5(3) . .
C13B C14B C16B 120.1(3) . .
C14B O15B Mn2 126.2(2) . .
C14B C16B H16D 109.5 . .
C14B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C14B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C2C C1C H1C1 109.5 . .
C2C C1C H1C2 109.5 . .
H1C1 C1C H1C2 109.5 . .
C2C C1C H1C3 109.5 . .
H1C1 C1C H1C3 109.5 . .
H1C2 C1C H1C3 109.5 . .
O3C C2C C4C 124.9(3) . .
O3C C2C C1C 113.8(4) . .
C4C C2C C1C 121.2(4) . .
C2C O3C Mn3 124.6(2) . .
C2C C4C C5C 126.0(3) . .
C2C C4C H4C 117.0 . .
C5C C4C H4C 117.0 . .
N7C C5C C4C 122.2(3) . .
N7C C5C C6C 119.3(4) . .
C4C C5C C6C 118.5(3) . .
C5C C6C H6C1 109.5 . .
C5C C6C H6C2 109.5 . .
H6C1 C6C H6C2 109.5 . .
C5C C6C H6C3 109.5 . .
H6C1 C6C H6C3 109.5 . .
H6C2 C6C H6C3 109.5 . .
C5C N7C C8C 121.8(3) . .
C5C N7C Mn3 125.7(2) . .
C8C N7C Mn3 112.5(2) . .
N7C C8C C9C 108.2(3) . .
N7C C8C H8C1 110.1 . .
C9C C8C H8C1 110.1 . .
N7C C8C H8C2 110.1 . .
C9C C8C H8C2 110.1 . .
H8C1 C8C H8C2 108.4 . .
N10C C9C C8C 109.1(3) . .
N10C C9C H9C1 109.9 . .
C8C C9C H9C1 109.9 . .
N10C C9C H9C2 109.9 . .
C8C C9C H9C2 109.9 . .
H9C1 C9C H9C2 108.3 . .
C11C N10C C9C 120.9(3) . .
C11C N10C Mn3 126.8(3) . .
C9C N10C Mn3 111.8(2) . .
N10C C11C C13C 122.9(4) . .
N10C C11C C12C 121.0(5) . .
C13C C11C C12C 116.1(4) . .
C11C C12C H12G 109.5 . .
C11C C12C H12H 109.5 . .
H12G C12C H12H 109.5 . .
C11C C12C H12I 109.5 . .
H12G C12C H12I 109.5 . .
H12H C12C H12I 109.5 . .
C11C C13C C14C 126.7(4) . .
C11C C13C H13C 116.6 . .
C14C C13C H13C 116.6 . .
O15C C14C C13C 124.2(4) . .
O15C C14C C16' 125.5(6) . .
C13C C14C C16' 109.7(6) . .
O15C C14C C16C 99.9(7) . .
C13C C14C C16C 135.4(6) . .
C16' C14C C16C 29.8(4) . .
C14C O15C Mn3 127.3(3) . .
C14C C16C H16G 109.5 . .
C14C C16C H16H 109.5 . .
C14C C16C H16I 109.5 . .
C14C C16' H16X 109.5 . .
C14C C16' H16Y 109.5 . .
H16X C16' H16Y 109.5 . .
C14C C16' H16Z 109.5 . .
H16X C16' H16Z 109.5 . .
H16Y C16' H16Z 109.5 . .
C2D N1D C6D 116.8(3) . .
C2D N1D Ni3 130.0(2) . .
C6D N1D Ni3 113.1(2) . .
N1D C2D N3D 126.5(4) . .
N1D C2D H2D 116.7 . .
N3D C2D H2D 116.7 . .
C2D N3D C4D 114.8(4) . .
N3D C4D C5D 123.5(4) . .
N3D C4D H4D 118.2 . .
C5D C4D H4D 118.2 . .
C4D C5D C6D 117.0(4) . .
C4D C5D H5D 121.5 . .
C6D C5D H5D 121.5 . .
N1D C6D C5D 121.4(3) . .
N1D C6D C7D 116.9(3) . .
C5D C6D C7D 121.7(3) . .
O8D C7D N9D 129.3(3) . .
O8D C7D C6D 117.3(3) . .
N9D C7D C6D 113.4(3) . .
C7D N9D C10D 116.4(3) . .
C7D N9D Ni3 118.1(2) . .
C10D N9D Ni3 124.57(18) . .
C11D C10D C15D 118.9(3) . .
C11D C10D N9D 121.4(3) . .
C15D C10D N9D 119.6(3) . .
C10D C11D C12D 119.5(3) . .
C10D C11D H11D 120.2 . .
C12D C11D H11D 120.2 . .
C13D C12D C11D 121.4(3) . .
C13D C12D H12J 119.3 . .
C11D C12D H12J 119.3 . .
C12D C13D C14D 119.8(3) . .
C12D C13D H13D 120.1 . .
C14D C13D H13D 120.1 . .
C15D C14D C13D 119.6(3) . .
C15D C14D N16D 119.8(3) . .
C13D C14D N16D 120.6(3) . .
C14D C15D C10D 120.6(3) . .
C14D C15D H15D 119.7 . .
C10D C15D H15D 119.7 . .
C17D N16D C14D 116.8(3) . .
C17D N16D Ni2 118.2(3) . .
C14D N16D Ni2 124.7(2) . .
O18D C17D N16D 130.1(4) . .
O18D C17D C19D 116.6(3) . .
N16D C17D C19D 113.2(3) . .
N24D C19D C20D 123.8(4) . .
N24D C19D C20' 112.0(6) . .
C20D C19D C20' 30.9(4) . .
N24D C19D C17D 117.2(3) . .
C20D C19D C17D 116.9(4) . .
C20' C19D C17D 128.5(5) . .
C21D C20D C19D 113.7(6) . .
C21D C20D H20D 123.1 . .
C19D C20D H20D 123.1 . .
N22D C21D C20D 122.7(6) . .
N22D C21D H21D 118.7 . .
C20D C21D H21D 118.7 . .
C23D N22D C21D 114.4(5) . .
N24D C23D N22D 131.4(5) . .
N24D C23D H23D 114.3 . .
N22D C23D H23D 114.3 . .
C21' C20' C19D 124.8(10) . .
C21' C20' H20' 117.6 . .
C19D C20' H20' 117.6 . .
N22' C21' C20' 121.8(12) . .
N22' C21' H21' 119.1 . .
C20' C21' H21' 119.1 . .
C21' N22' C23' 117.7(11) . .
N22' C23' N24D 121.7(9) . .
N22' C23' H23' 119.1 . .
N24D C23' H23' 119.1 . .
C23D N24D C19D 113.5(4) . .
C23D N24D C23' 22.5(3) . .
C19D N24D C23' 121.9(5) . .
C23D N24D Ni2 132.2(3) . .
C19D N24D Ni2 112.8(2) . .
C23' N24D Ni2 124.3(4) . .
C4E C5E C6E 117.2(4) . .
C4E C5E H5E 121.4 . .
C6E C5E H5E 121.4 . .
N3E C2E N1E 125.5(4) . .
N3E C2E H2E 117.3 . .
N1E C2E H2E 117.3 . .
C2E N3E C4E 116.1(4) . .
N3E C4E C5E 122.9(4) . .
N3E C4E H4E 118.5 . .
C5E C4E H4E 118.5 . .
C2E N1E C6E 118.1(3) . .
C2E N1E Ni2 129.6(3) . .
C6E N1E Ni2 112.0(2) . .
N1E C6E C5E 120.3(3) . .
N1E C6E C7E 117.2(3) . .
C5E C6E C7E 122.5(3) . .
O8E C7E N9E 128.0(3) . .
O8E C7E C6E 117.3(3) . .
N9E C7E C6E 114.6(3) . .
C7E O8E Mn1 129.5(2) . .
C7E N9E C10E 117.3(3) . .
C7E N9E Ni2 117.3(2) . .
C10E N9E Ni2 124.73(19) . .
C11E C10E C15E 118.8(3) . .
C11E C10E N9E 121.7(3) . .
C15E C10E N9E 119.5(3) . .
C12E C11E C10E 119.6(3) . .
C12E C11E H11E 120.2 . .
C10E C11E H11E 120.2 . .
C11E C12E C13E 121.9(3) . .
C11E C12E H12K 119.1 . .
C13E C12E H12K 119.1 . .
C14E C13E C12E 118.6(3) . .
C14E C13E H13E 120.7 . .
C12E C13E H13E 120.7 . .
C15E C14E C13E 119.8(3) . .
C15E C14E N16E 118.4(3) . .
C13E C14E N16E 121.7(3) . .
C14E C15E C10E 121.2(3) . .
C14E C15E H15E 119.4 . .
C10E C15E H15E 119.4 . .
C17E N16E C14E 116.1(3) . .
C17E N16E Ni3 118.3(2) . .
C14E N16E Ni3 125.28(19) . .
O18E C17E N16E 129.3(3) . .
O18E C17E C19E 118.2(3) . .
N16E C17E C19E 112.3(3) . .
N24E C19E C20E 120.6(3) . .
N24E C19E C17E 117.0(3) . .
C20E C19E C17E 122.3(3) . .
C19E C20E C21E 117.7(3) . .
C19E C20E H20E 121.2 . .
C21E C20E H20E 121.2 . .
N22E C21E C20E 121.6(3) . .
N22E C21E H21E 119.2 . .
C20E C21E H21E 119.2 . .
C21E N22E C23E 117.5(3) . .
C21E N22E Mn3 121.2(2) . 1_445
C23E N22E Mn3 117.9(2) . 1_445
N24E C23E N22E 124.9(3) . .
N24E C23E H23E 117.5 . .
N22E C23E H23E 117.5 . .
C23E N24E C19E 117.1(3) . .
C23E N24E Ni3 130.3(2) . .
C19E N24E Ni3 112.5(2) . .
C2F N1F C6F 116.7(3) . .
C2F N1F Ni3 130.7(2) . .
C6F N1F Ni3 112.4(2) . .
N3F C2F N1F 127.1(3) . .
N3F C2F H2F 116.4 . .
N1F C2F H2F 116.4 . .
C4F N3F C2F 115.1(3) . .
N3F C4F C5F 122.3(3) . .
N3F C4F H4F 118.8 . .
C5F C4F H4F 118.8 . .
C6F C5F C4F 118.4(3) . .
C6F C5F H5F 120.8 . .
C4F C5F H5F 120.8 . .
N1F C6F C5F 120.4(3) . .
N1F C6F C7F 117.9(3) . .
C5F C6F C7F 121.8(3) . .
O8F C7F N9F 130.0(3) . .
O8F C7F C6F 116.2(3) . .
N9F C7F C6F 113.8(3) . .
C7F N9F C10F 116.5(2) . .
C7F N9F Ni3 117.0(2) . .
C10F N9F Ni3 126.6(2) . .
C11F C10F C15F 118.7(3) . .
C11F C10F N9F 121.3(3) . .
C15F C10F N9F 119.9(3) . .
C12F C11F C10F 120.2(3) . .
C12F C11F H11F 119.9 . .
C10F C11F H11F 119.9 . .
C11F C12F C13F 120.8(3) . .
C11F C12F H12L 119.6 . .
C13F C12F H12L 119.6 . .
C14F C13F C12F 119.5(3) . .
C14F C13F H13F 120.3 . .
C12F C13F H13F 120.3 . .
C13F C14F C15F 119.6(3) . .
C13F C14F N16F 120.1(3) . .
C15F C14F N16F 120.2(3) . .
C10F C15F C14F 121.0(3) . .
C10F C15F H15F 119.5 . .
C14F C15F H15F 119.5 . .
C17F N16F C14F 118.0(3) . .
C17F N16F Ni2 116.4(2) . .
C14F N16F Ni2 124.6(2) . .
O18F C17F N16F 128.5(3) . .
O18F C17F C19F 117.8(3) . .
N16F C17F C19F 113.7(3) . .
C17F O18F Mn2 156.6(2) . .
N24F C19F C20F 120.3(3) . .
N24F C19F C17F 117.4(3) . .
C20F C19F C17F 122.3(3) . .
C19F C20F C21F 117.5(3) . .
C19F C20F H20F 121.2 . .
C21F C20F H20F 121.2 . .
N22F C21F C20F 123.2(3) . .
N22F C21F H21F 118.4 . .
C20F C21F H21F 118.4 . .
C23F N22F C21F 114.6(3) . .
N22F C23F N24F 126.9(3) . .
N22F C23F H23F 116.6 . .
N24F C23F H23F 116.6 . .
C23F N24F C19F 117.5(3) . .
C23F N24F Ni2 128.9(2) . .
C19F N24F Ni2 113.5(2) . .
C2G N1G C6G 117.5(3) . .
C2G N1G Ni1 129.1(2) . .
C6G N1G Ni1 113.3(2) . .
N3G C2G N1G 126.5(3) . .
N3G C2G H2G 116.7 . .
N1G C2G H2G 116.7 . .
C2G N3G C4G 115.5(3) . .
N3G C4G C5G 122.3(3) . .
N3G C4G H4G 118.9 . .
C5G C4G H4G 118.9 . .
C6G C5G C4G 118.2(3) . .
C6G C5G H5G 120.9 . .
C4G C5G H5G 120.9 . .
N1G C6G C5G 119.9(3) . .
N1G C6G C7G 116.0(3) . .
C5G C6G C7G 124.0(3) . .
O8G C7G N9G 128.6(3) . .
O8G C7G C6G 117.2(3) . .
N9G C7G C6G 114.1(3) . .
C7G O8G Mn1 144.1(2) . 1_655
C7G N9G C10G 118.3(2) . .
C7G N9G Ni1 115.50(19) . .
C10G N9G Ni1 124.6(2) . .
C15G C10G C11G 119.0(3) . .
C15G C10G N9G 121.1(3) . .
C11G C10G N9G 119.7(3) . .
C12G C11G C10G 119.8(3) . .
C12G C11G H11G 120.1 . .
C10G C11G H11G 120.1 . .
C11G C12G C13G 121.7(3) . .
C11G C12G H12M 119.1 . .
C13G C12G H12M 119.1 . .
C12G C13G C14G 118.5(3) . .
C12G C13G H13G 120.8 . .
C14G C13G H13G 120.8 . .
C15G C14G C13G 120.3(3) . .
C15G C14G N16G 117.9(2) . .
C13G C14G N16G 121.6(2) . .
C14G C15G C10G 120.6(3) . .
C14G C15G H15G 119.7 . .
C10G C15G H15G 119.7 . .
C17G N16G C14G 117.1(2) . .
C17G N16G Ni5 117.39(19) . .
C14G N16G Ni5 125.47(17) . .
O18G C17G N16G 130.1(3) . .
O18G C17G C19G 117.8(3) . .
N16G C17G C19G 112.0(3) . .
N24G C19G C20G 120.1(3) . .
N24G C19G C17G 117.3(3) . .
C20G C19G C17G 122.5(3) . .
C21G C20G C19G 118.2(3) . .
C21G C20G H20G 120.9 . .
C19G C20G H20G 120.9 . .
N22G C21G C20G 122.6(3) . .
N22G C21G H21G 118.7 . .
C20G C21G H21G 118.7 . .
C21G N22G C23G 115.6(3) . .
N22G C23G N24G 126.1(3) . .
N22G C23G H23G 117.0 . .
N24G C23G H23G 117.0 . .
C19G N24G C23G 117.4(3) . .
C19G N24G Ni5 113.25(19) . .
C23G N24G Ni5 127.8(2) . .
C6H N1H C2H 118.1(3) . .
C6H N1H Ni1 112.2(2) . .
C2H N1H Ni1 129.1(2) . .
N3H C2H N1H 126.0(4) . .
N3H C2H H2H 117.0 . .
N1H C2H H2H 117.0 . .
C2H N3H C4H 115.4(4) . .
N3H C4H C5H 123.0(4) . .
N3H C4H H4H 118.5 . .
C5H C4H H4H 118.5 . .
C6H C5H C4H 116.4(4) . .
C6H C5H H5H 121.8 . .
C4H C5H H5H 121.8 . .
N1H C6H C5H 121.0(4) . .
N1H C6H C7H 118.3(3) . .
C5H C6H C7H 120.7(4) . .
O8H C7H N9H 129.0(3) . .
O8H C7H C6H 119.4(3) . .
N9H C7H C6H 111.5(3) . .
C7H N9H C10H 116.7(3) . .
C7H N9H Ni1 118.2(2) . .
C10H N9H Ni1 125.03(19) . .
C15H C10H C11H 119.3(3) . .
C15H C10H N9H 118.1(3) . .
C11H C10H N9H 122.5(3) . .
C12H C11H C10H 119.4(3) . .
C12H C11H H11H 120.3 . .
C10H C11H H11H 120.3 . .
C11H C12H C13H 121.7(3) . .
C11H C12H H12N 119.2 . .
C13H C12H H12N 119.2 . .
C12H C13H C14H 119.4(3) . .
C12H C13H H13H 120.3 . .
C14H C13H H13H 120.3 . .
C13H C14H C15H 119.2(3) . .
C13H C14H N16H 120.6(3) . .
C15H C14H N16H 120.1(3) . .
C10H C15H C14H 121.0(3) . .
C10H C15H H15H 119.5 . .
C14H C15H H15H 119.5 . .
C17H N16H C14H 116.4(2) . .
C17H N16H Ni5 116.69(18) . .
C14H N16H Ni5 125.66(18) . .
O18H C17H N16H 128.0(3) . .
O18H C17H C19H 118.4(3) . .
N16H C17H C19H 113.6(2) . .
C17H O18H Mn3 142.5(2) . .
N24H C19H C20H 120.2(3) . .
N24H C19H C17H 116.8(3) . .
C20H C19H C17H 122.9(3) . .
C21H C20H C19H 117.2(3) . .
C21H C20H H20H 121.4 . .
C19H C20H H20H 121.4 . .
N22H C21H C20H 123.1(3) . .
N22H C21H H21H 118.4 . .
C20H C21H H21H 118.4 . .
C23H N22H C21H 115.2(3) . .
N22H C23H N24H 126.7(3) . .
N22H C23H H23H 116.6 . .
N24H C23H H23H 116.6 . .
C23H N24H C19H 117.5(3) . .
C23H N24H Ni5 129.1(2) . .
C19H N24H Ni5 113.37(19) . .
C2J N1J C6J 117.5(3) . .
C2J N1J Ni1 127.9(2) . .
C6J N1J Ni1 112.08(19) . .
N3J C2J N1J 126.0(3) . .
N3J C2J H2J 117.0 . .
N1J C2J H2J 117.0 . .
C2J N3J C4J 115.7(3) . .
N3J C4J C5J 123.3(3) . .
N3J C4J H4J 118.4 . .
C5J C4J H4J 118.4 . .
C6J C5J C4J 116.8(3) . .
C6J C5J H5J 121.6 . .
C4J C5J H5J 121.6 . .
N1J C6J C5J 120.7(3) . .
N1J C6J C7J 117.6(3) . .
C5J C6J C7J 121.6(3) . .
O8J C7J N9J 128.6(3) . .
O8J C7J C6J 117.4(3) . .
N9J C7J C6J 113.8(2) . .
C7J O8J Mn2 132.54(19) . .
C7J N9J C10J 115.9(2) . .
C7J N9J Ni1 117.92(19) . .
C10J N9J Ni1 125.46(18) . .
C15J C10J C11J 119.8(3) . .
C15J C10J N9J 117.6(3) . .
C11J C10J N9J 122.4(3) . .
C12J C11J C10J 119.1(3) . .
C12J C11J H11J 120.5 . .
C10J C11J H11J 120.5 . .
C11J C12J C13J 121.3(3) . .
C11J C12J H12O 119.3 . .
C13J C12J H12O 119.3 . .
C12J C13J C14J 119.5(3) . .
C12J C13J H13J 120.3 . .
C14J C13J H13J 120.3 . .
C15J C14J C13J 119.5(3) . .
C15J C14J N16J 117.9(3) . .
C13J C14J N16J 122.5(3) . .
C14J C15J C10J 120.8(3) . .
C14J C15J H15J 119.6 . .
C10J C15J H15J 119.6 . .
C17J N16J C14J 116.5(3) . .
C17J N16J Ni5 118.1(2) . .
C14J N16J Ni5 124.59(19) . .
O18J C17J N16J 129.9(3) . .
O18J C17J C19J 117.9(3) . .
N16J C17J C19J 112.2(3) . .
N24J C19J C20J 121.4(3) . .
N24J C19J C17J 117.6(3) . .
C20J C19J C17J 120.7(4) . .
C21J C20J C19J 116.0(4) . .
C21J C20J H20J 122.0 . .
C19J C20J H20J 122.0 . .
N22J C21J C20J 123.5(4) . .
N22J C21J H21J 118.3 . .
C20J C21J H21J 118.3 . .
C23J N22J C21J 115.8(3) . .
N22J C23J N24J 126.1(4) . .
N22J C23J H23J 116.9 . .
N24J C23J H23J 116.9 . .
C23J N24J C19J 116.9(3) . .
C23J N24J Ni5 128.8(2) . .
C19J N24J Ni5 111.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N9H 2.054(3) .
Ni1 N9G 2.078(2) .
Ni1 N1G 2.078(3) .
Ni1 N9J 2.103(2) .
Ni1 N1H 2.123(3) .
Ni1 N1J 2.154(3) .
Ni2 N16D 2.074(3) .
Ni2 N9E 2.088(3) .
Ni2 N16F 2.106(3) .
Ni2 N24F 2.108(3) .
Ni2 N24D 2.114(3) .
Ni2 N1E 2.153(3) .
Ni3 N9D 2.073(2) .
Ni3 N16E 2.075(3) .
Ni3 N9F 2.097(2) .
Ni3 N1F 2.126(3) .
Ni3 N24E 2.140(3) .
Ni3 N1D 2.143(3) .
Ni5 N16J 2.064(3) .
Ni5 N16H 2.084(2) .
Ni5 N16G 2.086(2) .
Ni5 N24G 2.102(3) .
Ni5 N24H 2.115(3) .
Ni5 N24J 2.125(3) .
Mn1 O15A 1.916(3) .
Mn1 O3A 1.927(3) .
Mn1 N7A 1.959(3) .
Mn1 N10A 1.986(3) .
Mn1 O8G 2.169(2) 1_455
Mn1 O8E 2.172(2) .
Mn2 O15B 1.914(2) .
Mn2 O3B 1.914(2) .
Mn2 N7B 1.966(3) .
Mn2 N10B 1.993(3) .
Mn2 O8J 2.203(2) .
Mn2 O18F 2.234(2) .
Mn3 O15C 1.918(2) .
Mn3 O3C 1.922(2) .
Mn3 N7C 1.969(3) .
Mn3 N10C 1.979(3) .
Mn3 O18H 2.101(2) .
Mn3 N22E 2.427(3) 1_665
C1A C2A 1.518(6) .
C1A H1A1 0.9800 .
C1A H1A2 0.9800 .
C1A H1A3 0.9800 .
C2A O3A 1.296(5) .
C2A C4A 1.371(7) .
C4A C5A 1.419(6) .
C4A H4A 0.9500 .
C5A N7A 1.311(5) .
C5A C6A 1.507(6) .
C6A H6A1 0.9800 .
C6A H6A2 0.9800 .
C6A H6A3 0.9800 .
N7A C8A 1.466(4) .
C8A C9A 1.526(5) .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9A N10A 1.466(4) .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
N10A C11A 1.310(4) .
C11A C13A 1.422(5) .
C11A C12A 1.501(5) .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C13A C14A 1.358(6) .
C13A H13A 0.9500 .
C14A O15A 1.307(5) .
C14A C16A 1.520(6) .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C1B C2B 1.507(6) .
C1B H1B1 0.9800 .
C1B H1B2 0.9800 .
C1B H1B3 0.9800 .
C2B O3B 1.302(4) .
C2B C4B 1.352(6) .
C4B C5B 1.445(6) .
C4B H4B 0.9500 .
C5B N7B 1.312(4) .
C5B C6B 1.500(6) .
C6B H6B1 0.9800 .
C6B H6B2 0.9800 .
C6B H6B3 0.9800 .
N7B C8B 1.473(5) .
C8B C9B 1.525(5) .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
C9B N10B 1.467(4) .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
N10B C11B 1.305(4) .
C11B C13B 1.419(4) .
C11B C12B 1.515(4) .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C13B C14B 1.375(5) .
C13B H13B 0.9500 .
C14B O15B 1.290(4) .
C14B C16B 1.501(5) .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C1C C2C 1.486(5) .
C1C H1C1 0.9800 .
C1C H1C2 0.9800 .
C1C H1C3 0.9800 .
C2C O3C 1.313(4) .
C2C C4C 1.360(6) .
C4C C5C 1.414(6) .
C4C H4C 0.9500 .
C5C N7C 1.311(4) .
C5C C6C 1.525(5) .
C6C H6C1 0.9800 .
C6C H6C2 0.9800 .
C6C H6C3 0.9800 .
N7C C8C 1.451(4) .
C8C C9C 1.485(5) .
C8C H8C1 0.9900 .
C8C H8C2 0.9900 .
C9C N10C 1.474(5) .
C9C H9C1 0.9900 .
C9C H9C2 0.9900 .
N10C C11C 1.305(5) .
C11C C13C 1.377(7) .
C11C C12C 1.518(7) .
C12C H12G 0.9800 .
C12C H12H 0.9800 .
C12C H12I 0.9800 .
C13C C14C 1.400(8) .
C13C H13C 0.9500 .
C14C O15C 1.296(6) .
C14C C16' 1.469(6) .
C14C C16C 1.610(8) .
C16C H16G 0.9800 .
C16C H16H 0.9800 .
C16C H16I 0.9800 .
C16' H16X 0.9800 .
C16' H16Y 0.9800 .
C16' H16Z 0.9800 .
N1D C2D 1.335(4) .
N1D C6D 1.343(4) .
C2D N3D 1.340(5) .
C2D H2D 0.9500 .
N3D C4D 1.342(6) .
C4D C5D 1.370(6) .
C4D H4D 0.9500 .
C5D C6D 1.379(5) .
C5D H5D 0.9500 .
C6D C7D 1.510(5) .
C7D O8D 1.246(4) .
C7D N9D 1.320(4) .
N9D C10D 1.429(4) .
C10D C11D 1.381(5) .
C10D C15D 1.415(4) .
C11D C12D 1.391(5) .
C11D H11D 0.9500 .
C12D C13D 1.369(5) .
C12D H12J 0.9500 .
C13D C14D 1.391(5) .
C13D H13D 0.9500 .
C14D C15D 1.376(4) .
C14D N16D 1.427(4) .
C15D H15D 0.9500 .
N16D C17D 1.304(5) .
C17D O18D 1.266(4) .
C17D C19D 1.501(6) .
C19D N24D 1.354(5) .
C19D C20D 1.412(8) .
C19D C20' 1.467(12) .
C20D C21D 1.405(9) .
C20D H20D 0.9500 .
C21D N22D 1.349(8) .
C21D H21D 0.9500 .
N22D C23D 1.323(7) .
C23D N24D 1.282(6) .
C23D H23D 0.9500 .
C20' C21' 1.393(16) .
C20' H20' 0.9500 .
C21' N22' 1.346(15) .
C21' H21' 0.9500 .
N22' C23' 1.348(14) .
C23' N24D 1.516(11) .
C23' H23' 0.9500 .
C5E C4E 1.384(6) .
C5E C6E 1.384(5) .
C5E H5E 0.9500 .
C2E N3E 1.330(5) .
C2E N1E 1.340(4) .
C2E H2E 0.9500 .
N3E C4E 1.340(6) .
C4E H4E 0.9500 .
N1E C6E 1.350(5) .
C6E C7E 1.501(5) .
C7E O8E 1.268(4) .
C7E N9E 1.310(4) .
N9E C10E 1.415(4) .
C10E C11E 1.397(4) .
C10E C15E 1.402(4) .
C11E C12E 1.375(4) .
C11E H11E 0.9500 .
C12E C13E 1.396(4) .
C12E H12K 0.9500 .
C13E C14E 1.395(4) .
C13E H13E 0.9500 .
C14E C15E 1.383(4) .
C14E N16E 1.431(4) .
C15E H15E 0.9500 .
N16E C17E 1.325(4) .
C17E O18E 1.253(4) .
C17E C19E 1.499(5) .
C19E N24E 1.365(4) .
C19E C20E 1.372(5) .
C20E C21E 1.391(5) .
C20E H20E 0.9500 .
C21E N22E 1.326(4) .
C21E H21E 0.9500 .
N22E C23E 1.340(4) .
N22E Mn3 2.427(3) 1_445
C23E N24E 1.332(4) .
C23E H23E 0.9500 .
N1F C2F 1.345(4) .
N1F C6F 1.345(4) .
C2F N3F 1.332(4) .
C2F H2F 0.9500 .
N3F C4F 1.331(5) .
C4F C5F 1.396(5) .
C4F H4F 0.9500 .
C5F C6F 1.365(5) .
C5F H5F 0.9500 .
C6F C7F 1.513(4) .
C7F O8F 1.249(4) .
C7F N9F 1.313(4) .
N9F C10F 1.428(4) .
C10F C11F 1.387(4) .
C10F C15F 1.397(4) .
C11F C12F 1.386(5) .
C11F H11F 0.9500 .
C12F C13F 1.401(4) .
C12F H12L 0.9500 .
C13F C14F 1.375(4) .
C13F H13F 0.9500 .
C14F C15F 1.404(4) .
C14F N16F 1.431(4) .
C15F H15F 0.9500 .
N16F C17F 1.319(4) .
C17F O18F 1.249(4) .
C17F C19F 1.512(4) .
C19F N24F 1.344(4) .
C19F C20F 1.374(4) .
C20F C21F 1.386(5) .
C20F H20F 0.9500 .
C21F N22F 1.338(5) .
C21F H21F 0.9500 .
N22F C23F 1.333(4) .
C23F N24F 1.334(4) .
C23F H23F 0.9500 .
N1G C2G 1.334(4) .
N1G C6G 1.351(4) .
C2G N3G 1.328(4) .
C2G H2G 0.9500 .
N3G C4G 1.343(5) .
C4G C5G 1.382(5) .
C4G H4G 0.9500 .
C5G C6G 1.377(5) .
C5G H5G 0.9500 .
C6G C7G 1.512(4) .
C7G O8G 1.266(4) .
C7G N9G 1.307(4) .
O8G Mn1 2.168(2) 1_655
N9G C10G 1.430(4) .
C10G C15G 1.398(4) .
C10G C11G 1.401(4) .
C11G C12G 1.371(4) .
C11G H11G 0.9500 .
C12G C13G 1.395(4) .
C12G H12M 0.9500 .
C13G C14G 1.397(4) .
C13G H13G 0.9500 .
C14G C15G 1.385(4) .
C14G N16G 1.441(3) .
C15G H15G 0.9500 .
N16G C17G 1.319(4) .
C17G O18G 1.238(4) .
C17G C19G 1.527(4) .
C19G N24G 1.338(4) .
C19G C20G 1.378(4) .
C20G C21G 1.375(5) .
C20G H20G 0.9500 .
C21G N22G 1.331(5) .
C21G H21G 0.9500 .
N22G C23G 1.335(4) .
C23G N24G 1.341(4) .
C23G H23G 0.9500 .
N1H C6H 1.331(5) .
N1H C2H 1.337(4) .
C2H N3H 1.327(4) .
C2H H2H 0.9500 .
N3H C4H 1.347(6) .
C4H C5H 1.391(7) .
C4H H4H 0.9500 .
C5H C6H 1.387(5) .
C5H H5H 0.9500 .
C6H C7H 1.517(5) .
C7H O8H 1.245(4) .
C7H N9H 1.324(4) .
N9H C10H 1.430(4) .
C10H C15H 1.392(4) .
C10H C11H 1.394(4) .
C11H C12H 1.380(5) .
C11H H11H 0.9500 .
C12H C13H 1.385(4) .
C12H H12N 0.9500 .
C13H C14H 1.391(4) .
C13H H13H 0.9500 .
C14H C15H 1.397(4) .
C14H N16H 1.429(4) .
C15H H15H 0.9500 .
N16H C17H 1.329(4) .
C17H O18H 1.253(3) .
C17H C19H 1.495(4) .
C19H N24H 1.355(4) .
C19H C20H 1.391(4) .
C20H C21H 1.380(4) .
C20H H20H 0.9500 .
C21H N22H 1.347(4) .
C21H H21H 0.9500 .
N22H C23H 1.330(4) .
C23H N24H 1.331(4) .
C23H H23H 0.9500 .
N1J C2J 1.341(4) .
N1J C6J 1.348(4) .
C2J N3J 1.326(4) .
C2J H2J 0.9500 .
N3J C4J 1.329(5) .
C4J C5J 1.393(5) .
C4J H4J 0.9500 .
C5J C6J 1.376(4) .
C5J H5J 0.9500 .
C6J C7J 1.507(4) .
C7J O8J 1.263(3) .
C7J N9J 1.305(4) .
N9J C10J 1.430(4) .
C10J C15J 1.389(4) .
C10J C11J 1.390(4) .
C11J C12J 1.386(4) .
C11J H11J 0.9500 .
C12J C13J 1.387(4) .
C12J H12O 0.9500 .
C13J C14J 1.389(4) .
C13J H13J 0.9500 .
C14J C15J 1.387(4) .
C14J N16J 1.438(4) .
C15J H15J 0.9500 .
N16J C17J 1.325(4) .
C17J O18J 1.257(4) .
C17J C19J 1.517(5) .
C19J N24J 1.348(5) .
C19J C20J 1.394(6) .
C20J C21J 1.376(6) .
C20J H20J 0.9500 .
C21J N22J 1.346(6) .
C21J H21J 0.9500 .
N22J C23J 1.325(5) .
C23J N24J 1.339(4) .
C23J H23J 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 0.243 0.271 0.904 3599 1138 ' '
