#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:43:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179125 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308725.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_4308725
loop_
_publ_author_name
'Natasza Sprutta'
'Sankar Prasad Rath'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;
Metal Complexes of meso-Amino-octaethylporphyrin and the Oxidation of
NiII(meso-amino-octaethylporphyrin)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1452
_journal_page_last               1459
_journal_paper_doi               10.1021/ic0486623
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C38 H48 N4 Ni O3'
_chemical_formula_sum            'C38 H48 N4 Ni O3'
_chemical_formula_weight         667.51
_chemical_name_common            Sr80z
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.648(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.447(6)
_cell_length_b                   14.066(5)
_cell_length_c                   29.452(10)
_cell_measurement_reflns_used    965
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.5
_cell_volume                     6960(4)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.36A (Bruker, 2002)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            67764
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.692
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         13653
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0768P)²+22.0650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                10507
_reflns_number_total             13653
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0486623si20050112_113330_4.cif
_cod_data_source_block           sr80z
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4308725
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.46845(2) 0.59639(3) 0.120073(14) 0.00722(12) Uani 1 1 d . . .
O1 O 0.63082(15) 0.57271(18) 0.20715(8) 0.0138(5) Uani 1 1 d . . .
O2 O 0.47268(15) 0.80585(17) 0.13130(8) 0.0132(5) Uani 1 1 d . . .
O3 O 0.56780(17) 0.85951(19) 0.19429(9) 0.0220(6) Uani 1 1 d . . .
N1 N 0.57389(17) 0.6361(2) 0.13175(10) 0.0107(6) Uani 1 1 d . . .
N2 N 0.45701(17) 0.5935(2) 0.05461(10) 0.0093(6) Uani 1 1 d . . .
N3 N 0.37940(16) 0.51863(19) 0.11559(9) 0.0073(5) Uani 1 1 d . . .
N4 N 0.46395(17) 0.6384(2) 0.17975(10) 0.0094(6) Uani 1 1 d . . .
C1 C 0.6359(2) 0.6212(2) 0.17387(11) 0.0100(7) Uani 1 1 d . . .
C2 C 0.7097(2) 0.6699(3) 0.16873(12) 0.0115(7) Uani 1 1 d . . .
C3 C 0.6922(2) 0.7085(2) 0.12547(12) 0.0114(7) Uani 1 1 d . . .
C4 C 0.6086(2) 0.6818(2) 0.10167(11) 0.0094(6) Uani 1 1 d . . .
C5 C 0.5733(2) 0.6901(2) 0.05402(12) 0.0117(7) Uani 1 1 d . . .
H5A H 0.5975 0.7299 0.0357 0.014 Uiso 1 1 calc R . .
C6 C 0.5024(2) 0.6415(2) 0.03133(12) 0.0113(7) Uani 1 1 d . . .
C7 C 0.4695(2) 0.6311(2) -0.01970(11) 0.0122(7) Uani 1 1 d . . .
C8 C 0.4037(2) 0.5765(3) -0.02620(11) 0.0122(7) Uani 1 1 d . . .
C9 C 0.3950(2) 0.5530(2) 0.02013(11) 0.0099(6) Uani 1 1 d . . .
C10 C 0.3362(2) 0.4995(2) 0.03017(11) 0.0108(7) Uani 1 1 d . . .
H10A H 0.2965 0.4738 0.0044 0.013 Uiso 1 1 calc R . .
C11 C 0.3300(2) 0.4795(2) 0.07620(11) 0.0095(6) Uani 1 1 d . . .
C12 C 0.2747(2) 0.4154(2) 0.08868(12) 0.0111(7) Uani 1 1 d . . .
C13 C 0.2926(2) 0.4148(2) 0.13712(12) 0.0099(7) Uani 1 1 d . . .
C14 C 0.35778(19) 0.4795(2) 0.15364(11) 0.0083(6) Uani 1 1 d . . .
C15 C 0.39180(19) 0.5065(2) 0.20031(11) 0.0082(6) Uani 1 1 d . . .
H15A H 0.3800 0.4696 0.2246 0.010 Uiso 1 1 calc R . .
C16 C 0.4419(2) 0.5842(2) 0.21327(11) 0.0086(6) Uani 1 1 d . . .
C17 C 0.4645(2) 0.6322(2) 0.25802(11) 0.0099(7) Uani 1 1 d . . .
C18 C 0.4975(2) 0.7178(2) 0.25032(11) 0.0103(7) Uani 1 1 d . . .
C19 C 0.4959(2) 0.7194(2) 0.20179(11) 0.0090(6) Uani 1 1 d . . .
C20 C 0.5182(2) 0.8014(2) 0.17641(12) 0.0115(7) Uani 1 1 d . . .
C21 C 0.7870(2) 0.6633(3) 0.20567(12) 0.0168(8) Uani 1 1 d . . .
H21A H 0.7777 0.6705 0.2372 0.020 Uiso 1 1 calc R . .
H21B H 0.8223 0.7157 0.2014 0.020 Uiso 1 1 calc R . .
C22 C 0.8278(2) 0.5676(3) 0.20300(14) 0.0246(9) Uani 1 1 d . . .
H22A H 0.8765 0.5631 0.2289 0.037 Uiso 1 1 calc R . .
H22B H 0.8412 0.5629 0.1728 0.037 Uiso 1 1 calc R . .
H22C H 0.7917 0.5157 0.2055 0.037 Uiso 1 1 calc R . .
C23 C 0.7458(2) 0.7623(3) 0.10269(13) 0.0164(7) Uani 1 1 d . . .
H23A H 0.7891 0.7916 0.1276 0.020 Uiso 1 1 calc R . .
H23B H 0.7150 0.8143 0.0834 0.020 Uiso 1 1 calc R . .
C24 C 0.7825(2) 0.7007(3) 0.07130(14) 0.0214(8) Uani 1 1 d . . .
H24A H 0.8163 0.7401 0.0572 0.032 Uiso 1 1 calc R . .
H24B H 0.7400 0.6721 0.0462 0.032 Uiso 1 1 calc R . .
H24C H 0.8146 0.6503 0.0903 0.032 Uiso 1 1 calc R . .
C25 C 0.5077(2) 0.6715(3) -0.05594(12) 0.0168(8) Uani 1 1 d . . .
H25A H 0.4915 0.6324 -0.0849 0.020 Uiso 1 1 calc R . .
H25B H 0.5662 0.6665 -0.0436 0.020 Uiso 1 1 calc R . .
C26 C 0.4860(3) 0.7743(3) -0.06869(15) 0.0255(9) Uani 1 1 d . . .
H26A H 0.5156 0.7970 -0.0905 0.038 Uiso 1 1 calc R . .
H26B H 0.4997 0.8132 -0.0400 0.038 Uiso 1 1 calc R . .
H26C H 0.4287 0.7790 -0.0838 0.038 Uiso 1 1 calc R . .
C27 C 0.3468(2) 0.5460(3) -0.07217(12) 0.0138(7) Uani 1 1 d . . .
H27A H 0.3284 0.4804 -0.0689 0.017 Uiso 1 1 calc R . .
H27B H 0.3750 0.5457 -0.0972 0.017 Uiso 1 1 calc R . .
C28 C 0.2750(3) 0.6120(3) -0.08668(14) 0.0274(9) Uani 1 1 d . . .
H28A H 0.2394 0.5899 -0.1165 0.041 Uiso 1 1 calc R . .
H28B H 0.2930 0.6767 -0.0906 0.041 Uiso 1 1 calc R . .
H28C H 0.2465 0.6117 -0.0622 0.041 Uiso 1 1 calc R . .
C29 C 0.2084(2) 0.3638(3) 0.05440(13) 0.0181(8) Uani 1 1 d . . .
H29A H 0.1872 0.3143 0.0716 0.022 Uiso 1 1 calc R . .
H29B H 0.2302 0.3315 0.0308 0.022 Uiso 1 1 calc R . .
C30 C 0.1397(2) 0.4289(3) 0.02859(14) 0.0266(9) Uani 1 1 d . . .
H30A H 0.0986 0.3908 0.0069 0.040 Uiso 1 1 calc R . .
H30B H 0.1598 0.4771 0.0107 0.040 Uiso 1 1 calc R . .
H30C H 0.1168 0.4601 0.0517 0.040 Uiso 1 1 calc R . .
C31 C 0.2497(2) 0.3630(2) 0.16768(11) 0.0102(7) Uani 1 1 d . . .
H31A H 0.2858 0.3557 0.1998 0.012 Uiso 1 1 calc R . .
H31B H 0.2349 0.2986 0.1546 0.012 Uiso 1 1 calc R . .
C32 C 0.1747(2) 0.4162(3) 0.17051(14) 0.0231(9) Uani 1 1 d . . .
H32A H 0.1495 0.3822 0.1917 0.035 Uiso 1 1 calc R . .
H32B H 0.1375 0.4200 0.1390 0.035 Uiso 1 1 calc R . .
H32C H 0.1890 0.4805 0.1826 0.035 Uiso 1 1 calc R . .
C33 C 0.4462(2) 0.5978(3) 0.30237(11) 0.0132(7) Uani 1 1 d U . .
H33A H 0.4849 0.6261 0.3300 0.016 Uiso 1 1 calc R . .
H33B H 0.4526 0.5279 0.3045 0.016 Uiso 1 1 calc R . .
C34 C 0.3617(3) 0.6238(3) 0.30387(14) 0.0235(9) Uani 1 1 d . . .
H34A H 0.3496 0.5922 0.3308 0.035 Uiso 1 1 calc R . .
H34B H 0.3237 0.6032 0.2746 0.035 Uiso 1 1 calc R . .
H34C H 0.3578 0.6929 0.3072 0.035 Uiso 1 1 calc R . .
C35 C 0.5265(2) 0.7962(3) 0.28565(12) 0.0140(7) Uani 1 1 d . . .
H35A H 0.4957 0.7949 0.3093 0.017 Uiso 1 1 calc R . .
H35B H 0.5169 0.8583 0.2693 0.017 Uiso 1 1 calc R . .
C36 C 0.6151(2) 0.7868(3) 0.31079(14) 0.0243(9) Uani 1 1 d . . .
H36A H 0.6313 0.8389 0.3334 0.036 Uiso 1 1 calc R . .
H36B H 0.6460 0.7895 0.2875 0.036 Uiso 1 1 calc R . .
H36C H 0.6247 0.7259 0.3275 0.036 Uiso 1 1 calc R . .
C37 C 0.4922(2) 0.8812(3) 0.10271(13) 0.0169(8) Uani 1 1 d . . .
H37A H 0.4758 0.8620 0.0691 0.020 Uiso 1 1 calc R . .
H37B H 0.5506 0.8910 0.1118 0.020 Uiso 1 1 calc R . .
C38 C 0.4517(3) 0.9731(3) 0.10858(15) 0.0271(9) Uani 1 1 d . . .
H38A H 0.4646 1.0217 0.0880 0.041 Uiso 1 1 calc R . .
H38B H 0.4701 0.9941 0.1415 0.041 Uiso 1 1 calc R . .
H38C H 0.3939 0.9633 0.1001 0.041 Uiso 1 1 calc R . .
Ni51 Ni 0.53139(3) 0.35686(3) 0.377995(14) 0.00780(12) Uani 1 1 d . . .
O51 O 0.36724(15) 0.38079(18) 0.29239(8) 0.0135(5) Uani 1 1 d . . .
O52 O 0.52377(15) 0.14670(17) 0.36546(8) 0.0126(5) Uani 1 1 d . . .
O53 O 0.42676(17) 0.09694(19) 0.30208(9) 0.0212(6) Uani 1 1 d . . .
N51 N 0.42534(17) 0.3165(2) 0.36726(9) 0.0095(6) Uani 1 1 d . . .
N52 N 0.54544(17) 0.3573(2) 0.44379(10) 0.0110(6) Uani 1 1 d . . .
N53 N 0.62009(17) 0.4350(2) 0.38197(10) 0.0093(6) Uani 1 1 d . . .
N54 N 0.53398(16) 0.3156(2) 0.31781(9) 0.0086(6) Uani 1 1 d . . .
C51 C 0.3628(2) 0.3330(2) 0.32600(12) 0.0098(7) Uani 1 1 d . . .
C52 C 0.2894(2) 0.2861(2) 0.33259(12) 0.0126(7) Uani 1 1 d . . .
C53 C 0.3082(2) 0.2475(2) 0.37577(12) 0.0131(7) Uani 1 1 d . . .
C54 C 0.3926(2) 0.2712(2) 0.39852(12) 0.0110(7) Uani 1 1 d . . .
C55 C 0.4307(2) 0.2594(2) 0.44570(12) 0.0129(7) Uani 1 1 d . . .
H55A H 0.4077 0.2185 0.4641 0.015 Uiso 1 1 calc R . .
C56 C 0.5025(2) 0.3062(2) 0.46753(12) 0.0115(7) Uani 1 1 d . . .
C57 C 0.5400(2) 0.3102(3) 0.51818(12) 0.0147(7) Uani 1 1 d . . .
C58 C 0.6052(2) 0.3657(3) 0.52466(12) 0.0147(7) Uani 1 1 d . . .
C59 C 0.6092(2) 0.3959(2) 0.47763(12) 0.0129(7) Uani 1 1 d . . .
C60 C 0.6663(2) 0.4517(3) 0.46756(12) 0.0127(7) Uani 1 1 d . . .
H60A H 0.7061 0.4773 0.4933 0.015 Uiso 1 1 calc R . .
C61 C 0.6702(2) 0.4740(2) 0.42119(11) 0.0099(7) Uani 1 1 d . . .
C62 C 0.7248(2) 0.5386(2) 0.40898(12) 0.0116(7) Uani 1 1 d . . .
C63 C 0.7065(2) 0.5397(2) 0.36033(11) 0.0107(7) Uani 1 1 d . . .
C64 C 0.6413(2) 0.4744(2) 0.34384(12) 0.0102(7) Uani 1 1 d . . .
C65 C 0.6068(2) 0.4468(2) 0.29717(11) 0.0097(6) Uani 1 1 d . . .
H65A H 0.6188 0.4833 0.2728 0.012 Uiso 1 1 calc R . .
C66 C 0.5562(2) 0.3693(2) 0.28411(11) 0.0090(6) Uani 1 1 d . . .
C67 C 0.5329(2) 0.3221(2) 0.23929(11) 0.0100(7) Uani 1 1 d . . .
C68 C 0.4994(2) 0.2364(2) 0.24672(11) 0.0102(7) Uani 1 1 d . . .
C69 C 0.5013(2) 0.2348(2) 0.29570(11) 0.0108(7) Uani 1 1 d . . .
C70 C 0.4776(2) 0.1538(2) 0.32024(12) 0.0110(7) Uani 1 1 d . . .
C71 C 0.2116(2) 0.2951(3) 0.29592(12) 0.0170(8) Uani 1 1 d . . .
H71A H 0.1753 0.2440 0.3004 0.020 Uiso 1 1 calc R . .
H71B H 0.2203 0.2870 0.2643 0.020 Uiso 1 1 calc R . .
C72 C 0.1727(2) 0.3916(3) 0.29838(14) 0.0238(9) Uani 1 1 d . . .
H72A H 0.1223 0.3953 0.2736 0.036 Uiso 1 1 calc R . .
H72B H 0.2083 0.4423 0.2938 0.036 Uiso 1 1 calc R . .
H72C H 0.1624 0.3990 0.3293 0.036 Uiso 1 1 calc R . .
C73 C 0.2555(2) 0.1946(3) 0.39999(13) 0.0190(8) Uani 1 1 d . . .
H73A H 0.2859 0.1408 0.4179 0.023 Uiso 1 1 calc R . .
H73B H 0.2098 0.1678 0.3758 0.023 Uiso 1 1 calc R . .
C74 C 0.2240(2) 0.2562(3) 0.43371(14) 0.0244(9) Uani 1 1 d . . .
H74A H 0.1880 0.2186 0.4470 0.037 Uiso 1 1 calc R . .
H74B H 0.1952 0.3108 0.4165 0.037 Uiso 1 1 calc R . .
H74C H 0.2687 0.2790 0.4593 0.037 Uiso 1 1 calc R . .
C75 C 0.5068(2) 0.2638(3) 0.55495(13) 0.0178(8) Uani 1 1 d . . .
H75A H 0.5501 0.2552 0.5843 0.021 Uiso 1 1 calc R . .
H75B H 0.4861 0.2000 0.5437 0.021 Uiso 1 1 calc R . .
C76 C 0.4407(3) 0.3212(3) 0.56586(15) 0.0286(10) Uani 1 1 d . . .
H76A H 0.4199 0.2871 0.5890 0.043 Uiso 1 1 calc R . .
H76B H 0.3979 0.3307 0.5369 0.043 Uiso 1 1 calc R . .
H76C H 0.4616 0.3831 0.5788 0.043 Uiso 1 1 calc R . .
C77 C 0.6645(2) 0.3964(3) 0.56925(12) 0.0191(8) Uani 1 1 d . . .
H77A H 0.7188 0.3905 0.5652 0.023 Uiso 1 1 calc R . .
H77B H 0.6607 0.3534 0.5952 0.023 Uiso 1 1 calc R . .
C78 C 0.6517(3) 0.4979(3) 0.58288(14) 0.0275(9) Uani 1 1 d . . .
H78A H 0.6925 0.5147 0.6118 0.041 Uiso 1 1 calc R . .
H78B H 0.5989 0.5037 0.5883 0.041 Uiso 1 1 calc R . .
H78C H 0.6554 0.5409 0.5574 0.041 Uiso 1 1 calc R . .
C79 C 0.7912(2) 0.5901(3) 0.44394(13) 0.0183(8) Uani 1 1 d . . .
H79A H 0.7697 0.6188 0.4686 0.022 Uiso 1 1 calc R . .
H79B H 0.8107 0.6424 0.4275 0.022 Uiso 1 1 calc R . .
C80 C 0.8612(3) 0.5260(3) 0.46744(14) 0.0283(10) Uani 1 1 d . . .
H80A H 0.9012 0.5630 0.4904 0.042 Uiso 1 1 calc R . .
H80B H 0.8850 0.5003 0.4434 0.042 Uiso 1 1 calc R . .
H80C H 0.8425 0.4735 0.4836 0.042 Uiso 1 1 calc R . .
C81 C 0.7499(2) 0.5905(2) 0.33021(12) 0.0123(7) Uani 1 1 d . . .
H81A H 0.7646 0.6550 0.3431 0.015 Uiso 1 1 calc R . .
H81B H 0.7142 0.5976 0.2980 0.015 Uiso 1 1 calc R . .
C82 C 0.8250(2) 0.5373(3) 0.32781(14) 0.0236(9) Uani 1 1 d . . .
H82A H 0.8524 0.5733 0.3084 0.035 Uiso 1 1 calc R . .
H82B H 0.8104 0.4744 0.3138 0.035 Uiso 1 1 calc R . .
H82C H 0.8603 0.5299 0.3597 0.035 Uiso 1 1 calc R . .
C83 C 0.5509(2) 0.3562(3) 0.19489(12) 0.0138(7) Uani 1 1 d . . .
H83A H 0.5464 0.4264 0.1933 0.017 Uiso 1 1 calc R . .
H83B H 0.5106 0.3299 0.1674 0.017 Uiso 1 1 calc R . .
C84 C 0.6341(2) 0.3273(3) 0.19177(13) 0.0225(9) Uani 1 1 d . . .
H84A H 0.6430 0.3524 0.1626 0.034 Uiso 1 1 calc R . .
H84B H 0.6382 0.2578 0.1918 0.034 Uiso 1 1 calc R . .
H84C H 0.6743 0.3532 0.2189 0.034 Uiso 1 1 calc R . .
C85 C 0.4701(2) 0.1585(3) 0.21150(12) 0.0131(7) Uani 1 1 d . . .
H85A H 0.4786 0.0965 0.2280 0.016 Uiso 1 1 calc R . .
H85B H 0.5019 0.1587 0.1883 0.016 Uiso 1 1 calc R . .
C86 C 0.3821(2) 0.1682(3) 0.18530(14) 0.0237(9) Uani 1 1 d . . .
H86A H 0.3662 0.1153 0.1631 0.036 Uiso 1 1 calc R . .
H86B H 0.3735 0.2285 0.1679 0.036 Uiso 1 1 calc R . .
H86C H 0.3502 0.1672 0.2080 0.036 Uiso 1 1 calc R . .
C87 C 0.5034(2) 0.0698(3) 0.39281(12) 0.0154(7) Uani 1 1 d . . .
H87A H 0.4450 0.0608 0.3835 0.018 Uiso 1 1 calc R . .
H87B H 0.5199 0.0868 0.4267 0.018 Uiso 1 1 calc R . .
C88 C 0.5430(3) -0.0217(3) 0.38558(15) 0.0233(9) Uani 1 1 d . . .
H88A H 0.5298 -0.0714 0.4055 0.035 Uiso 1 1 calc R . .
H88B H 0.6008 -0.0126 0.3941 0.035 Uiso 1 1 calc R . .
H88C H 0.5243 -0.0407 0.3524 0.035 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
N1 Ni1 N3 161.02(12) . . ?
N1 Ni1 N4 91.22(12) . . ?
N3 Ni1 N4 90.37(12) . . ?
N1 Ni1 N2 91.26(12) . . ?
N3 Ni1 N2 93.35(12) . . ?
N4 Ni1 N2 161.03(12) . . ?
C20 O2 C37 115.8(3) . . ?
C4 N1 C1 105.6(3) . . ?
C4 N1 Ni1 127.7(2) . . ?
C1 N1 Ni1 126.6(2) . . ?
C6 N2 C9 106.2(3) . . ?
C6 N2 Ni1 126.2(2) . . ?
C9 N2 Ni1 127.1(2) . . ?
C11 N3 C14 106.2(3) . . ?
C11 N3 Ni1 128.2(2) . . ?
C14 N3 Ni1 125.1(2) . . ?
C19 N4 C16 106.2(3) . . ?
C19 N4 Ni1 126.7(2) . . ?
C16 N4 Ni1 125.8(2) . . ?
O1 C1 N1 125.5(3) . . ?
O1 C1 C2 126.0(3) . . ?
N1 C1 C2 108.4(3) . . ?
C3 C2 C21 130.4(3) . . ?
C3 C2 C1 107.4(3) . . ?
C21 C2 C1 122.0(3) . . ?
C2 C3 C4 106.8(3) . . ?
C2 C3 C23 128.4(3) . . ?
C4 C3 C23 124.7(3) . . ?
N1 C4 C5 123.2(3) . . ?
N1 C4 C3 111.4(3) . . ?
C5 C4 C3 124.9(3) . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 H5A 118.8 . . ?
N2 C6 C5 123.8(3) . . ?
N2 C6 C7 110.3(3) . . ?
C5 C6 C7 125.8(3) . . ?
C8 C7 C6 106.6(3) . . ?
C8 C7 C25 129.2(3) . . ?
C6 C7 C25 124.1(3) . . ?
C7 C8 C9 107.3(3) . . ?
C7 C8 C27 128.1(3) . . ?
C9 C8 C27 124.6(3) . . ?
C10 C9 N2 123.3(3) . . ?
C10 C9 C8 127.1(3) . . ?
N2 C9 C8 109.6(3) . . ?
C9 C10 C11 124.8(3) . . ?
C9 C10 H10A 117.6 . . ?
C11 C10 H10A 117.6 . . ?
N3 C11 C10 122.7(3) . . ?
N3 C11 C12 110.5(3) . . ?
C10 C11 C12 126.7(3) . . ?
C13 C12 C11 106.8(3) . . ?
C13 C12 C29 127.8(3) . . ?
C11 C12 C29 125.4(3) . . ?
C12 C13 C14 106.6(3) . . ?
C12 C13 C31 127.8(3) . . ?
C14 C13 C31 125.5(3) . . ?
N3 C14 C15 123.4(3) . . ?
N3 C14 C13 109.9(3) . . ?
C15 C14 C13 126.5(3) . . ?
C16 C15 C14 123.7(3) . . ?
C16 C15 H15A 118.2 . . ?
C14 C15 H15A 118.2 . . ?
N4 C16 C15 121.0(3) . . ?
N4 C16 C17 109.6(3) . . ?
C15 C16 C17 128.2(3) . . ?
C18 C17 C16 106.4(3) . . ?
C18 C17 C33 128.2(3) . . ?
C16 C17 C33 125.1(3) . . ?
C17 C18 C19 106.4(3) . . ?
C17 C18 C35 127.0(3) . . ?
C19 C18 C35 126.5(3) . . ?
N4 C19 C18 111.3(3) . . ?
N4 C19 C20 122.9(3) . . ?
C18 C19 C20 125.5(3) . . ?
O3 C20 O2 124.1(3) . . ?
O3 C20 C19 124.3(3) . . ?
O2 C20 C19 111.5(3) . . ?
C2 C21 C22 111.0(3) . . ?
C2 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C2 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 113.5(3) . . ?
C3 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C3 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 113.9(3) . . ?
C7 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C7 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 111.7(3) . . ?
C8 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C8 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 113.7(3) . . ?
C12 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C12 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 111.5(3) . . ?
C13 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C13 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 112.3(3) . . ?
C17 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C17 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 112.2(3) . . ?
C18 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C18 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 C38 111.7(3) . . ?
O2 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
O2 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N53 Ni51 N54 90.62(12) . . ?
N53 Ni51 N51 161.07(12) . . ?
N54 Ni51 N51 91.20(12) . . ?
N53 Ni51 N52 93.29(12) . . ?
N54 Ni51 N52 160.29(12) . . ?
N51 Ni51 N52 91.33(12) . . ?
C70 O52 C87 115.4(3) . . ?
C54 N51 C51 106.8(3) . . ?
C54 N51 Ni51 126.9(2) . . ?
C51 N51 Ni51 126.2(2) . . ?
C56 N52 C59 106.4(3) . . ?
C56 N52 Ni51 126.1(2) . . ?
C59 N52 Ni51 126.6(2) . . ?
C61 N53 C64 106.0(3) . . ?
C61 N53 Ni51 128.3(2) . . ?
C64 N53 Ni51 125.3(2) . . ?
C69 N54 C66 106.0(3) . . ?
C69 N54 Ni51 126.8(2) . . ?
C66 N54 Ni51 126.2(2) . . ?
O51 C51 N51 125.8(3) . . ?
O51 C51 C52 126.3(3) . . ?
N51 C51 C52 107.7(3) . . ?
C53 C52 C71 131.5(3) . . ?
C53 C52 C51 107.6(3) . . ?
C71 C52 C51 120.7(3) . . ?
C52 C53 C54 107.3(3) . . ?
C52 C53 C73 128.8(3) . . ?
C54 C53 C73 123.8(3) . . ?
N51 C54 C55 124.1(3) . . ?
N51 C54 C53 110.2(3) . . ?
C55 C54 C53 125.4(3) . . ?
C54 C55 C56 122.1(3) . . ?
C54 C55 H55A 118.9 . . ?
C56 C55 H55A 118.9 . . ?
N52 C56 C55 123.9(3) . . ?
N52 C56 C57 110.3(3) . . ?
C55 C56 C57 125.7(3) . . ?
C58 C57 C56 107.2(3) . . ?
C58 C57 C75 128.4(3) . . ?
C56 C57 C75 124.3(3) . . ?
C57 C58 C59 106.6(3) . . ?
C57 C58 C77 130.2(3) . . ?
C59 C58 C77 123.1(3) . . ?
C60 C59 N52 124.1(3) . . ?
C60 C59 C58 126.5(3) . . ?
N52 C59 C58 109.4(3) . . ?
C59 C60 C61 124.4(3) . . ?
C59 C60 H60A 117.8 . . ?
C61 C60 H60A 117.8 . . ?
N53 C61 C60 122.6(3) . . ?
N53 C61 C62 111.2(3) . . ?
C60 C61 C62 126.2(3) . . ?
C63 C62 C61 106.5(3) . . ?
C63 C62 C79 128.5(3) . . ?
C61 C62 C79 125.0(3) . . ?
C62 C63 C64 106.5(3) . . ?
C62 C63 C81 127.5(3) . . ?
C64 C63 C81 125.8(3) . . ?
N53 C64 C65 123.1(3) . . ?
N53 C64 C63 109.9(3) . . ?
C65 C64 C63 126.9(3) . . ?
C66 C65 C64 124.2(3) . . ?
C66 C65 H65A 117.9 . . ?
C64 C65 H65A 117.9 . . ?
N54 C66 C65 120.7(3) . . ?
N54 C66 C67 110.0(3) . . ?
C65 C66 C67 128.2(3) . . ?
C68 C67 C66 106.5(3) . . ?
C68 C67 C83 127.7(3) . . ?
C66 C67 C83 125.4(3) . . ?
C67 C68 C69 106.0(3) . . ?
C67 C68 C85 127.4(3) . . ?
C69 C68 C85 126.5(3) . . ?
N54 C69 C68 111.3(3) . . ?
N54 C69 C70 123.5(3) . . ?
C68 C69 C70 125.0(3) . . ?
O53 C70 O52 123.7(3) . . ?
O53 C70 C69 124.6(3) . . ?
O52 C70 C69 111.6(3) . . ?
C52 C71 C72 111.7(3) . . ?
C52 C71 H71A 109.3 . . ?
C72 C71 H71A 109.3 . . ?
C52 C71 H71B 109.3 . . ?
C72 C71 H71B 109.3 . . ?
H71A C71 H71B 107.9 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C53 C73 C74 113.6(3) . . ?
C53 C73 H73A 108.9 . . ?
C74 C73 H73A 108.9 . . ?
C53 C73 H73B 108.9 . . ?
C74 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C57 C75 C76 112.6(3) . . ?
C57 C75 H75A 109.1 . . ?
C76 C75 H75A 109.1 . . ?
C57 C75 H75B 109.1 . . ?
C76 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C58 C77 C78 112.8(3) . . ?
C58 C77 H77A 109.0 . . ?
C78 C77 H77A 109.0 . . ?
C58 C77 H77B 109.0 . . ?
C78 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C62 C79 C80 113.5(3) . . ?
C62 C79 H79A 108.9 . . ?
C80 C79 H79A 108.9 . . ?
C62 C79 H79B 108.9 . . ?
C80 C79 H79B 108.9 . . ?
H79A C79 H79B 107.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C63 C81 C82 111.8(3) . . ?
C63 C81 H81A 109.3 . . ?
C82 C81 H81A 109.3 . . ?
C63 C81 H81B 109.3 . . ?
C82 C81 H81B 109.3 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C67 C83 C84 113.0(3) . . ?
C67 C83 H83A 109.0 . . ?
C84 C83 H83A 109.0 . . ?
C67 C83 H83B 109.0 . . ?
C84 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C68 C85 C86 113.1(3) . . ?
C68 C85 H85A 109.0 . . ?
C86 C85 H85A 109.0 . . ?
C68 C85 H85B 109.0 . . ?
C86 C85 H85B 109.0 . . ?
H85A C85 H85B 107.8 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O52 C87 C88 111.7(3) . . ?
O52 C87 H87A 109.3 . . ?
C88 C87 H87A 109.3 . . ?
O52 C87 H87B 109.3 . . ?
C88 C87 H87B 109.3 . . ?
H87A C87 H87B 108.0 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.864(3) . ?
Ni1 N3 1.875(3) . ?
Ni1 N4 1.876(3) . ?
Ni1 N2 1.884(3) . ?
O1 C1 1.217(4) . ?
O2 C20 1.353(4) . ?
O2 C37 1.450(4) . ?
O3 C20 1.203(4) . ?
N1 C4 1.362(4) . ?
N1 C1 1.425(4) . ?
N2 C6 1.359(4) . ?
N2 C9 1.391(4) . ?
N3 C11 1.361(4) . ?
N3 C14 1.389(4) . ?
N4 C19 1.354(4) . ?
N4 C16 1.381(4) . ?
C1 C2 1.502(5) . ?
C2 C3 1.342(5) . ?
C2 C21 1.490(5) . ?
C3 C4 1.486(5) . ?
C3 C23 1.495(5) . ?
C4 C5 1.377(5) . ?
C5 C6 1.413(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.464(5) . ?
C7 C8 1.351(5) . ?
C7 C25 1.513(5) . ?
C8 C9 1.451(4) . ?
C8 C27 1.509(5) . ?
C9 C10 1.368(5) . ?
C10 C11 1.417(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.439(5) . ?
C12 C13 1.376(5) . ?
C12 C29 1.501(5) . ?
C13 C14 1.435(5) . ?
C13 C31 1.505(5) . ?
C14 C15 1.395(4) . ?
C15 C16 1.388(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.438(4) . ?
C17 C18 1.380(5) . ?
C17 C33 1.506(4) . ?
C18 C19 1.422(4) . ?
C18 C35 1.506(5) . ?
C19 C20 1.483(5) . ?
C21 C22 1.535(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.528(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.516(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.525(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.536(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.530(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.530(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.528(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.506(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Ni51 N53 1.876(3) . ?
Ni51 N54 1.878(3) . ?
Ni51 N51 1.879(3) . ?
Ni51 N52 1.887(3) . ?
O51 C51 1.216(4) . ?
O52 C70 1.361(4) . ?
O52 C87 1.449(4) . ?
O53 C70 1.207(4) . ?
N51 C54 1.365(4) . ?
N51 C51 1.416(4) . ?
N52 C56 1.360(4) . ?
N52 C59 1.388(5) . ?
N53 C61 1.362(4) . ?
N53 C64 1.389(4) . ?
N54 C69 1.355(4) . ?
N54 C66 1.384(4) . ?
C51 C52 1.499(5) . ?
C52 C53 1.339(5) . ?
C52 C71 1.495(5) . ?
C53 C54 1.482(5) . ?
C53 C73 1.504(5) . ?
C54 C55 1.379(5) . ?
C55 C56 1.408(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.460(5) . ?
C57 C58 1.350(5) . ?
C57 C75 1.508(5) . ?
C58 C59 1.468(5) . ?
C58 C77 1.499(5) . ?
C59 C60 1.362(5) . ?
C60 C61 1.421(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.431(5) . ?
C62 C63 1.381(5) . ?
C62 C79 1.511(5) . ?
C63 C64 1.440(5) . ?
C63 C81 1.494(5) . ?
C64 C65 1.399(5) . ?
C65 C66 1.389(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.435(4) . ?
C67 C68 1.383(5) . ?
C67 C83 1.503(4) . ?
C68 C69 1.434(4) . ?
C68 C85 1.501(5) . ?
C69 C70 1.468(5) . ?
C71 C72 1.528(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.528(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.511(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.515(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.525(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.528(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.535(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.527(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.502(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
