#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:50:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179157 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311830.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_4311830
loop_
_publ_author_name
'Mingxue Li'
'Ping Cai'
'Chunying Duan'
'Feng Lu'
'Jin Xie'
'Qingjin Meng'
_publ_contact_author_address
;
Coordination Chemistry Institute
The State Key Laboratory of Coordinaiton Chemistry
Nanjing University , Nanjing 210093
P. R. China
;
_publ_contact_author_email       duancy@nju.edu.cn
_publ_contact_author_fax         '00 86 25 331 4502'
_publ_contact_author_name        'Dr. Duan Chun-ying'
_publ_contact_author_phone       '00 86 25 359 7006'
_publ_section_title
;
 Octanuclear Metallocyclic Ni4Fc4 Compound: Synthesis, Crystal Structure,
 and Electrochemical Sensing for Mg2+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5174
_journal_page_last               5176
_journal_paper_doi               10.1021/ic049530c
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C100 H106 Fe4 N24 Ni4 O21'
_chemical_formula_weight         2438.33
_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                 92.973(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.367(2)
_cell_length_b                   24.646(3)
_cell_length_c                   25.691(3)
_cell_measurement_reflns_used    826
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.28
_cell_volume                     11614(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1679
_diffrn_reflns_av_sigmaI/netI    0.5320
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36362
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.7809
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5032
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1361
_refine_ls_number_reflns         14459
_refine_ls_number_restraints     838
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.3289
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                3029
_reflns_number_total             14459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049530csi20040412_091300.cif
_cod_data_source_block           compound_1
_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 1 21/n 1 '
_cod_database_code               4311830
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 -0.17249(9) 0.47343(7) 0.49879(7) 0.0631(6) Uani 1 1 d . . .
Ni2 Ni -0.23398(10) 0.67223(7) 0.10919(7) 0.0682(7) Uani 1 1 d . . .
Ni4 Ni 0.26613(10) 0.20223(8) 0.57509(7) 0.0754(7) Uani 1 1 d . . .
Ni3 Ni 0.16030(11) 0.40803(8) 0.21171(7) 0.0904(8) Uani 1 1 d . . .
Fe1 Fe -0.24124(11) 0.56181(9) 0.29895(7) 0.0729(8) Uani 1 1 d . . .
Fe2 Fe 0.05809(10) 0.61245(8) 0.15244(7) 0.0673(7) Uani 1 1 d . . .
Fe3 Fe 0.21017(12) 0.28612(10) 0.38643(8) 0.0943(9) Uani 1 1 d . . .
Fe4 Fe -0.01978(10) 0.29336(8) 0.58046(8) 0.0709(7) Uani 1 1 d . . .
O11 O -0.2032(4) 0.4716(3) 0.4195(3) 0.072(3) Uani 1 1 d U . .
O12 O -0.2324(4) 0.6652(3) 0.1899(3) 0.072(3) Uani 1 1 d U . .
O21 O -0.1404(4) 0.6260(3) 0.1052(3) 0.074(3) Uani 1 1 d U . .
O22 O 0.0948(4) 0.4782(4) 0.2145(3) 0.081(3) Uani 1 1 d U . .
O31 O 0.1678(4) 0.3942(3) 0.2906(3) 0.080(3) Uani 1 1 d U . .
O32 O 0.2550(4) 0.2010(3) 0.4947(3) 0.079(3) Uani 1 1 d U . .
O41 O 0.1909(4) 0.2638(3) 0.5801(3) 0.077(3) Uani 1 1 d U . .
O42 O -0.1099(4) 0.4021(3) 0.4997(3) 0.067(3) Uani 1 1 d U . .
N11 N -0.1111(5) 0.5023(4) 0.5599(4) 0.063(3) Uani 1 1 d U . .
N12 N -0.1082(5) 0.5253(4) 0.4694(3) 0.050(3) Uani 1 1 d U . .
N13 N -0.1126(5) 0.5338(4) 0.4155(4) 0.058(3) Uani 1 1 d U . .
N14 N -0.3275(5) 0.6041(4) 0.1750(4) 0.077(4) Uani 1 1 d U . .
N15 N -0.3104(6) 0.6201(5) 0.1247(4) 0.085(4) Uani 1 1 d U . .
N16 N -0.2701(6) 0.6533(4) 0.0324(4) 0.090(4) Uani 1 1 d U . .
N21 N -0.2940(5) 0.7420(4) 0.1103(4) 0.072(4) Uani 1 1 d U . .
N22 N -0.1586(6) 0.7235(4) 0.0981(4) 0.076(4) Uani 1 1 d U . .
N23 N -0.0852(5) 0.7077(4) 0.0922(4) 0.075(3) Uani 1 1 d U . .
N24 N 0.2128(5) 0.5215(5) 0.2100(4) 0.083(4) Uani 1 1 d U . .
N25 N 0.2316(6) 0.4667(5) 0.2097(4) 0.093(4) Uani 1 1 d U . .
N26 N 0.2545(5) 0.3644(3) 0.2048(4) 0.131(4) Uani 1 1 d DU . .
N31 N 0.1202(6) 0.3947(5) 0.1347(4) 0.109(4) Uani 1 1 d U . .
N32 N 0.0916(6) 0.3467(5) 0.2197(4) 0.101(4) Uani 1 1 d U . .
N33 N 0.0865(6) 0.3253(5) 0.2682(4) 0.094(4) Uani 1 1 d U . .
N34 N 0.3519(5) 0.2602(4) 0.5006(4) 0.073(4) Uani 1 1 d U . .
N35 N 0.3473(6) 0.2481(4) 0.5520(4) 0.076(4) Uani 1 1 d U . .
N36 N 0.3190(6) 0.2226(5) 0.6447(4) 0.099(4) Uani 1 1 d U . .
N41 N 0.3046(6) 0.1200(4) 0.5755(4) 0.079(4) Uani 1 1 d U . .
N42 N 0.1843(6) 0.1683(5) 0.6038(4) 0.090(4) Uani 1 1 d U . .
N43 N 0.1268(6) 0.1938(5) 0.6210(4) 0.094(4) Uani 1 1 d U . .
N44 N -0.2047(5) 0.3658(4) 0.5438(4) 0.060(3) Uani 1 1 d U . .
N45 N -0.2291(5) 0.4167(4) 0.5324(4) 0.061(3) Uani 1 1 d U . .
N46 N -0.2651(6) 0.5191(5) 0.5121(4) 0.087(4) Uani 1 1 d U . .
C1 C -0.1147(6) 0.4904(5) 0.6124(5) 0.073(4) Uani 1 1 d U . .
H1A H -0.1522 0.4673 0.6213 0.088 Uiso 1 1 d R . .
C2 C -0.0657(6) 0.5133(5) 0.6520(5) 0.072(4) Uani 1 1 d U . .
H2A H -0.0707 0.5036 0.6866 0.086 Uiso 1 1 d R . .
C3 C -0.0139(6) 0.5486(5) 0.6398(5) 0.067(4) Uani 1 1 d U . .
H3A H 0.0181 0.5637 0.6651 0.080 Uiso 1 1 d R . .
C4 C -0.0131(6) 0.5589(5) 0.5890(5) 0.065(4) Uani 1 1 d U . .
H4A H 0.0231 0.5828 0.5795 0.079 Uiso 1 1 d R . .
C5 C -0.0597(6) 0.5388(5) 0.5516(5) 0.051(4) Uani 1 1 d U . .
C6 C -0.0609(6) 0.5490(5) 0.4977(4) 0.053(4) Uani 1 1 d U . .
H6A H -0.0280 0.5731 0.4839 0.063 Uiso 1 1 d R . .
C7 C -0.1652(7) 0.5036(5) 0.3911(5) 0.053(4) Uani 1 1 d U . .
C8 C -0.1780(7) 0.5076(6) 0.3355(5) 0.074(4) Uani 1 1 d U . .
C9 C -0.2305(7) 0.4801(6) 0.3069(5) 0.082(4) Uani 1 1 d U . .
H9A H -0.2668 0.4557 0.3211 0.098 Uiso 1 1 calc R . .
C10 C -0.2269(7) 0.4941(5) 0.2560(5) 0.090(5) Uani 1 1 d U . .
H10A H -0.2581 0.4810 0.2266 0.108 Uiso 1 1 calc R . .
C11 C -0.1651(7) 0.5285(6) 0.2540(5) 0.090(5) Uani 1 1 d U . .
H11A H -0.1492 0.5452 0.2218 0.108 Uiso 1 1 calc R . .
C12 C -0.1339(7) 0.5392(6) 0.3019(4) 0.079(4) Uani 1 1 d U . .
H12A H -0.0907 0.5611 0.3112 0.095 Uiso 1 1 calc R . .
C13 C -0.3393(6) 0.5902(5) 0.2834(5) 0.075(4) Uani 1 1 d U . .
H13A H -0.3806 0.5723 0.2648 0.090 Uiso 1 1 calc R . .
C14 C -0.3234(6) 0.5937(6) 0.3387(5) 0.087(4) Uani 1 1 d U . .
H14A H -0.3499 0.5747 0.3653 0.104 Uiso 1 1 calc R . .
C15 C -0.2648(7) 0.6238(6) 0.3477(5) 0.094(5) Uani 1 1 d U . .
H15A H -0.2408 0.6302 0.3821 0.113 Uiso 1 1 calc R . .
C16 C -0.2415(7) 0.6438(6) 0.3014(5) 0.081(4) Uani 1 1 d U . .
H16A H -0.2000 0.6681 0.2968 0.097 Uiso 1 1 calc R . .
C17 C -0.2882(7) 0.6236(6) 0.2637(5) 0.073(4) Uani 1 1 d U . .
C18 C -0.2818(7) 0.6326(6) 0.2040(6) 0.070(4) Uani 1 1 d U . .
C19 C -0.3428(7) 0.5995(6) 0.0844(5) 0.090(5) Uani 1 1 d U . .
H19A H -0.3806 0.5752 0.0892 0.108 Uiso 1 1 d R . .
C20 C -0.3222(8) 0.6132(6) 0.0297(5) 0.093(4) Uani 1 1 d U . .
C21 C -0.3458(8) 0.5929(6) -0.0163(5) 0.112(5) Uani 1 1 d U . .
H21A H -0.3802 0.5652 -0.0192 0.134 Uiso 1 1 d R . .
C22 C -0.3241(8) 0.6106(6) -0.0628(5) 0.111(5) Uani 1 1 d U . .
H22A H -0.3384 0.5964 -0.0953 0.133 Uiso 1 1 d R . .
C23 C -0.2766(8) 0.6491(6) -0.0605(5) 0.097(5) Uani 1 1 d U . .
H23A H -0.2586 0.6649 -0.0901 0.116 Uiso 1 1 d R . .
C24 C -0.2526(8) 0.6705(6) -0.0137(5) 0.099(5) Uani 1 1 d U . .
H24A H -0.2182 0.6982 -0.0116 0.119 Uiso 1 1 d R . .
C25 C -0.3606(7) 0.7542(6) 0.1183(5) 0.077(4) Uani 1 1 d U . .
H25A H -0.3920 0.7247 0.1200 0.093 Uiso 1 1 d R . .
C26 C -0.3902(7) 0.8047(6) 0.1232(5) 0.088(5) Uani 1 1 d U . .
H26A H -0.4389 0.8112 0.1294 0.106 Uiso 1 1 d R . .
C27 C -0.3457(7) 0.8459(6) 0.1194(5) 0.089(5) Uani 1 1 d U . .
H27A H -0.3580 0.8823 0.1220 0.107 Uiso 1 1 d R . .
C28 C -0.2789(7) 0.8373(6) 0.1092(5) 0.083(5) Uani 1 1 d U . .
H28A H -0.2480 0.8670 0.1065 0.100 Uiso 1 1 d R . .
C29 C -0.2533(7) 0.7867(6) 0.1053(5) 0.066(4) Uani 1 1 d U . .
C30 C -0.1765(8) 0.7710(6) 0.0973(5) 0.085(4) Uani 1 1 d U . .
H30A H -0.1407 0.7978 0.0983 0.102 Uiso 1 1 d R . .
C31 C -0.0846(7) 0.6505(6) 0.0981(5) 0.060(4) Uani 1 1 d U . .
C32 C -0.0119(6) 0.6286(5) 0.0939(5) 0.052(4) Uani 1 1 d U . .
C33 C 0.0512(6) 0.6540(5) 0.0869(4) 0.059(4) Uani 1 1 d U . .
H33A H 0.0580 0.6932 0.0833 0.071 Uiso 1 1 calc R . .
C34 C 0.1054(6) 0.6143(5) 0.0840(4) 0.068(4) Uani 1 1 d U . .
H34A H 0.1571 0.6190 0.0775 0.081 Uiso 1 1 calc R . .
C35 C 0.0687(7) 0.5683(6) 0.0904(5) 0.079(4) Uani 1 1 d U . .
H35A H 0.0935 0.5330 0.0922 0.095 Uiso 1 1 calc R . .
C36 C -0.0024(7) 0.5725(6) 0.0955(5) 0.069(4) Uani 1 1 d U . .
H36A H -0.0387 0.5438 0.0989 0.083 Uiso 1 1 calc R . .
C37 C 0.1372(7) 0.6278(5) 0.2105(4) 0.074(4) Uani 1 1 d U . .
H37A H 0.1890 0.6359 0.2070 0.089 Uiso 1 1 calc R . .
C38 C 0.0780(7) 0.6646(6) 0.2132(5) 0.077(4) Uani 1 1 d U . .
H38A H 0.0833 0.7038 0.2085 0.092 Uiso 1 1 calc R . .
C39 C 0.0113(8) 0.6398(5) 0.2186(5) 0.083(5) Uani 1 1 d U . .
H39A H -0.0362 0.6574 0.2208 0.099 Uiso 1 1 calc R . .
C40 C 0.0259(7) 0.5851(6) 0.2212(5) 0.075(4) Uani 1 1 d U . .
H40A H -0.0106 0.5566 0.2255 0.090 Uiso 1 1 calc R . .
C41 C 0.1030(7) 0.5757(6) 0.2167(5) 0.069(4) Uani 1 1 d U . .
C42 C 0.1356(8) 0.5195(6) 0.2141(5) 0.073(4) Uani 1 1 d U . .
C43 C 0.3008(8) 0.4508(6) 0.2091(5) 0.106(5) Uani 1 1 d U . .
H43A H 0.3407 0.4739 0.2073 0.127 Uiso 1 1 d R . .
C44 C 0.3173(5) 0.3931(6) 0.2063(6) 0.124(5) Uani 1 1 d DU . .
C45 C 0.3872(6) 0.3731(4) 0.2082(5) 0.136(5) Uani 1 1 d DU . .
H45A H 0.4317 0.3912 0.2098 0.163 Uiso 1 1 d R . .
C46 C 0.3901(5) 0.3174(4) 0.2064(6) 0.142(5) Uani 1 1 d DU . .
H46A H 0.4344 0.2991 0.2083 0.170 Uiso 1 1 d R . .
C47 C 0.3313(5) 0.2829(5) 0.2018(6) 0.162(6) Uani 1 1 d DU . .
H47A H 0.3217 0.2462 0.1963 0.194 Uiso 1 1 d R . .
C48 C 0.2654(6) 0.3100(4) 0.2009(5) 0.147(5) Uani 1 1 d DU . .
H48A H 0.2223 0.2970 0.2136 0.177 Uiso 1 1 d R . .
C49 C 0.1343(8) 0.4197(6) 0.0919(5) 0.111(5) Uani 1 1 d U . .
H49A H 0.1653 0.4495 0.0916 0.133 Uiso 1 1 d R . .
C50 C 0.1022(8) 0.4093(6) 0.0436(5) 0.120(5) Uani 1 1 d U . .
H50A H 0.1120 0.4281 0.0134 0.144 Uiso 1 1 d R . .
C51 C 0.0559(8) 0.3659(7) 0.0395(6) 0.131(5) Uani 1 1 d U . .
H51A H 0.0320 0.3543 0.0087 0.157 Uiso 1 1 d R . .
C52 C 0.0439(8) 0.3376(7) 0.0840(6) 0.133(5) Uani 1 1 d U . .
H52A H 0.0157 0.3064 0.0856 0.160 Uiso 1 1 d R . .
C53 C 0.0699(9) 0.3557(7) 0.1307(6) 0.117(5) Uani 1 1 d U . .
C54 C 0.0605(8) 0.3306(7) 0.1797(5) 0.120(5) Uani 1 1 d U . .
H54A H 0.0301 0.3005 0.1808 0.144 Uiso 1 1 d R . .
C55 C 0.1271(8) 0.3508(6) 0.3043(5) 0.085(4) Uani 1 1 d U . .
C56 C 0.1309(8) 0.3326(6) 0.3552(5) 0.096(4) Uani 1 1 d U . .
C57 C 0.1030(8) 0.2874(6) 0.3753(5) 0.108(5) Uani 1 1 d U . .
H57A H 0.0741 0.2602 0.3555 0.130 Uiso 1 1 calc R . .
C58 C 0.1217(8) 0.2845(6) 0.4302(6) 0.114(5) Uani 1 1 d U . .
H58A H 0.1088 0.2548 0.4533 0.137 Uiso 1 1 calc R . .
C59 C 0.1641(8) 0.3279(6) 0.4444(6) 0.109(5) Uani 1 1 d U . .
H59A H 0.1858 0.3361 0.4791 0.131 Uiso 1 1 calc R . .
C60 C 0.1672(8) 0.3589(6) 0.3998(5) 0.097(5) Uani 1 1 d U . .
H60A H 0.1941 0.3931 0.3979 0.116 Uiso 1 1 calc R . .
C61 C 0.3205(7) 0.2879(6) 0.3922(4) 0.098(5) Uani 1 1 d U . .
H61A H 0.3485 0.3179 0.4084 0.118 Uiso 1 1 calc R . .
C62 C 0.2991(8) 0.2870(7) 0.3426(5) 0.115(5) Uani 1 1 d U . .
H62A H 0.3100 0.3152 0.3172 0.137 Uiso 1 1 calc R . .
C63 C 0.2544(8) 0.2389(6) 0.3314(5) 0.107(5) Uani 1 1 d U . .
H63A H 0.2330 0.2255 0.2981 0.129 Uiso 1 1 calc R . .
C64 C 0.2523(7) 0.2167(6) 0.3821(5) 0.097(5) Uani 1 1 d U . .
H64A H 0.2256 0.1834 0.3894 0.117 Uiso 1 1 calc R . .
C65 C 0.2950(8) 0.2439(6) 0.4203(5) 0.088(4) Uani 1 1 d U . .
C66 C 0.3024(8) 0.2339(6) 0.4735(5) 0.073(4) Uani 1 1 d U . .
C67 C 0.3850(7) 0.2713(5) 0.5874(5) 0.084(5) Uani 1 1 d U . .
H67A H 0.4226 0.2932 0.5766 0.101 Uiso 1 1 d R . .
C68 C 0.3723(8) 0.2583(6) 0.6421(6) 0.097(4) Uani 1 1 d U . .
C69 C 0.4063(8) 0.2790(6) 0.6824(5) 0.108(5) Uani 1 1 d U . .
H69A H 0.4438 0.3041 0.6803 0.129 Uiso 1 1 d R . .
C70 C 0.3918(8) 0.2628(6) 0.7331(6) 0.112(5) Uani 1 1 d U . .
H70A H 0.4180 0.2740 0.7632 0.135 Uiso 1 1 d R . .
C71 C 0.3393(8) 0.2281(6) 0.7387(6) 0.110(5) Uani 1 1 d U . .
H71A H 0.3213 0.2166 0.7701 0.131 Uiso 1 1 d R . .
C72 C 0.3059(8) 0.2107(7) 0.6939(6) 0.108(5) Uani 1 1 d U . .
H72A H 0.2696 0.1844 0.6951 0.130 Uiso 1 1 d R . .
C73 C 0.3633(7) 0.0996(6) 0.5565(5) 0.092(5) Uani 1 1 d U . .
H73A H 0.3968 0.1227 0.5420 0.111 Uiso 1 1 d R . .
C74 C 0.3773(8) 0.0448(6) 0.5599(5) 0.116(5) Uani 1 1 d U . .
H74A H 0.4200 0.0309 0.5471 0.139 Uiso 1 1 d R . .
C75 C 0.3272(8) 0.0106(6) 0.5804(5) 0.110(5) Uani 1 1 d U . .
H75A H 0.3360 -0.0266 0.5807 0.132 Uiso 1 1 d R . .
C76 C 0.2654(8) 0.0302(6) 0.6010(5) 0.099(5) Uani 1 1 d U . .
H76A H 0.2306 0.0091 0.6167 0.119 Uiso 1 1 d R . .
C77 C 0.2626(8) 0.0848(6) 0.5975(5) 0.092(4) Uani 1 1 d U . .
C78 C 0.1969(8) 0.1164(6) 0.6136(5) 0.103(5) Uani 1 1 d U . .
H78A H 0.1621 0.0974 0.6313 0.124 Uiso 1 1 d R . .
C79 C 0.1376(8) 0.2486(6) 0.6040(5) 0.082(4) Uani 1 1 d U . .
C80 C 0.0800(7) 0.2843(5) 0.6201(5) 0.071(4) Uani 1 1 d U . .
C81 C 0.0696(7) 0.3362(5) 0.6030(5) 0.075(4) Uani 1 1 d U . .
H81A H 0.1011 0.3536 0.5782 0.090 Uiso 1 1 calc R . .
C82 C 0.0082(7) 0.3608(6) 0.6206(5) 0.082(4) Uani 1 1 d U . .
H82A H -0.0088 0.3980 0.6138 0.098 Uiso 1 1 calc R . .
C83 C -0.0208(7) 0.3229(6) 0.6533(5) 0.097(5) Uani 1 1 d U . .
H83A H -0.0635 0.3276 0.6741 0.116 Uiso 1 1 calc R . .
C84 C 0.0194(7) 0.2782(6) 0.6496(5) 0.085(4) Uani 1 1 d U . .
H84A H 0.0089 0.2445 0.6681 0.102 Uiso 1 1 calc R . .
C85 C -0.0407(6) 0.2986(5) 0.5033(5) 0.068(4) Uani 1 1 d U . .
H85A H -0.0144 0.3209 0.4789 0.081 Uiso 1 1 calc R . .
C86 C -0.0246(7) 0.2465(5) 0.5177(5) 0.079(4) Uani 1 1 d U . .
H86A H 0.0160 0.2251 0.5053 0.095 Uiso 1 1 calc R . .
C87 C -0.0742(7) 0.2285(6) 0.5497(5) 0.085(4) Uani 1 1 d U . .
H87A H -0.0759 0.1922 0.5651 0.102 Uiso 1 1 calc R . .
C88 C -0.1225(7) 0.2688(5) 0.5558(5) 0.074(4) Uani 1 1 d U . .
H88A H -0.1652 0.2672 0.5772 0.089 Uiso 1 1 calc R . .
C89 C -0.1032(7) 0.3116(5) 0.5250(5) 0.062(4) Uani 1 1 d U . .
C90 C -0.1427(7) 0.3619(6) 0.5210(5) 0.059(4) Uani 1 1 d U . .
C91 C -0.2909(7) 0.4334(5) 0.5465(5) 0.074(4) Uani 1 1 d U . .
H91A H -0.3199 0.4096 0.5645 0.089 Uiso 1 1 d R . .
C92 C -0.3101(8) 0.4872(6) 0.5362(6) 0.093(4) Uani 1 1 d U . .
C93 C -0.3747(8) 0.5120(6) 0.5445(6) 0.115(5) Uani 1 1 d U . .
H93A H -0.4113 0.4934 0.5606 0.138 Uiso 1 1 d R . .
C94 C -0.3971(7) 0.5670(6) 0.5278(6) 0.115(5) Uani 1 1 d U . .
H94A H -0.4414 0.5834 0.5340 0.138 Uiso 1 1 d R . .
C95 C -0.3451(8) 0.5932(6) 0.5002(6) 0.112(5) Uani 1 1 d U . .
H95A H -0.3527 0.6281 0.4875 0.135 Uiso 1 1 d R . .
C96 C -0.2864(8) 0.5673(6) 0.4957(6) 0.098(5) Uani 1 1 d U . .
H96A H -0.2513 0.5859 0.4780 0.118 Uiso 1 1 d R . .
O1W O -0.2820(6) 0.4402(5) 0.6932(5) 0.122(5) Uiso 0.80 1 d P . .
O1W' O -0.032(3) 0.880(3) 0.523(2) 0.21(3) Uiso 0.20 1 d P . .
O2W O -0.3564(6) 0.4481(5) 0.4107(4) 0.096(4) Uiso 0.75 1 d P . .
O2W' O -0.463(2) 0.5478(19) 0.1729(17) 0.109(18) Uiso 0.20 1 d P . .
O3W O -0.7072(6) 0.4447(5) 0.3386(4) 0.100(5) Uiso 0.75 1 d P . .
O3W' O -0.0092(17) 0.8838(14) 0.4358(13) 0.088(13) Uiso 0.25 1 d P . .
O4W O -0.1416(7) 0.7521(6) 0.2303(5) 0.114(5) Uiso 0.70 1 d P . .
O4W' O -0.5613(17) 0.5652(14) 0.3115(12) 0.133(14) Uiso 0.30 1 d P . .
O5W O -0.5046(6) 0.2853(5) 0.4616(4) 0.083(4) Uiso 0.70 1 d P . .
O5W' O -0.4171(15) 0.4373(13) 0.2459(11) 0.100(11) Uiso 0.30 1 d P . .
O6W O -0.4292(9) 0.3680(7) 0.4925(7) 0.150(8) Uiso 0.60 1 d P . .
O6W' O -0.1009(13) 0.8435(10) 0.2728(9) 0.130(10) Uiso 0.40 1 d P . .
O7W O -0.4065(8) 0.2856(7) 0.7490(6) 0.127(7) Uiso 0.60 1 d P . .
O7W' O -0.5780(12) 0.4071(9) 0.3371(9) 0.114(9) Uiso 0.40 1 d P . .
O8W O -0.2258(8) 0.3469(6) 0.6575(6) 0.121(6) Uiso 0.65 1 d P . .
O8W' O -0.0121(15) 0.8802(12) 0.3704(12) 0.104(12) Uiso 0.30 1 d P . .
O9W O -0.4968(8) 0.2919(7) 0.3321(6) 0.136(7) Uiso 0.60 1 d P . .
O9W' O -0.6980(11) 0.5680(10) 0.1412(9) 0.109(9) Uiso 0.40 1 d P . .
O10W O -0.4036(9) 0.5068(7) 0.1757(7) 0.144(7) Uiso 0.60 1 d P . .
O11W O -0.4774(10) 0.3732(9) 0.5983(8) 0.109(8) Uiso 0.45 1 d P . .
O1 O -0.3181(7) 0.2912(6) 0.5441(5) 0.110(5) Uiso 0.65 1 d PU . .
C101 C -0.3044(17) 0.2920(13) 0.6042(12) 0.209(12) Uiso 0.65 1 d PU . .
C102 C -0.3700(13) 0.2956(11) 0.6469(9) 0.145(10) Uiso 0.65 1 d PU . .
C103 C -0.007(3) 0.843(2) 0.6077(9) 0.21(2) Uiso 0.35 1 d PDU . .
O2 O -0.0522(15) 0.8706(18) 0.7007(14) 0.30(2) Uiso 0.35 1 d PDU . .
C104 C 0.0073(19) 0.8504(19) 0.6660(10) 0.147(17) Uiso 0.35 1 d PDU . .
O3 O -0.0399(12) 0.4452(10) 0.1755(9) 0.193(10) Uiso 0.55 1 d PU . .
C105 C -0.0727(18) 0.4182(15) 0.2112(13) 0.185(15) Uiso 0.55 1 d PU . .
O4 O -0.2080(13) 0.9161(10) 0.5409(9) 0.284(12) Uiso 0.65 1 d PU . .
C106 C -0.1482(14) 0.8749(11) 0.5310(10) 0.143(10) Uiso 0.65 1 d PU . .
O5 O -0.4735(14) 0.5212(12) 0.3791(10) 0.157(11) Uiso 0.40 1 d PU . .
C107 C -0.480(2) 0.4764(18) 0.3335(16) 0.153(16) Uiso 0.40 1 d PU . .
O7 O 0.0178(15) 0.9863(12) 0.4018(11) 0.176(13) Uiso 0.40 1 d P . .
C109 C -0.052(2) 0.952(2) 0.4936(19) 0.22(2) Uiso 0.40 1 d P . .
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'
Fe Fe 0.3463 0.8444 '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
N12 Ni1 N45 174.0(4) . . ?
N12 Ni1 N11 75.0(4) . . ?
N45 Ni1 N11 101.3(4) . . ?
N12 Ni1 N46 103.2(4) . . ?
N45 Ni1 N46 81.8(4) . . ?
N11 Ni1 N46 96.3(4) . . ?
N12 Ni1 O11 76.8(3) . . ?
N45 Ni1 O11 106.9(4) . . ?
N11 Ni1 O11 151.8(4) . . ?
N46 Ni1 O11 89.4(4) . . ?
N12 Ni1 O42 102.4(3) . . ?
N45 Ni1 O42 72.6(4) . . ?
N11 Ni1 O42 90.2(3) . . ?
N46 Ni1 O42 154.4(4) . . ?
O11 Ni1 O42 96.5(3) . . ?
N22 Ni2 N15 176.9(5) . . ?
N22 Ni2 N21 80.8(4) . . ?
N15 Ni2 N21 99.0(4) . . ?
N22 Ni2 O21 75.3(4) . . ?
N15 Ni2 O21 104.8(4) . . ?
N21 Ni2 O21 156.0(4) . . ?
N22 Ni2 O12 103.4(4) . . ?
N15 Ni2 O12 73.5(4) . . ?
N21 Ni2 O12 92.1(4) . . ?
O21 Ni2 O12 92.0(3) . . ?
N22 Ni2 N16 101.7(4) . . ?
N15 Ni2 N16 81.4(4) . . ?
N21 Ni2 N16 93.2(4) . . ?
O21 Ni2 N16 93.1(4) . . ?
O12 Ni2 N16 154.9(4) . . ?
N42 Ni4 N35 170.7(5) . . ?
N42 Ni4 N36 96.7(5) . . ?
N35 Ni4 N36 78.0(4) . . ?
N42 Ni4 O41 75.7(4) . . ?
N35 Ni4 O41 96.7(4) . . ?
N36 Ni4 O41 93.1(4) . . ?
N42 Ni4 O32 110.0(4) . . ?
N35 Ni4 O32 75.3(4) . . ?
N36 Ni4 O32 153.2(4) . . ?
O41 Ni4 O32 92.4(3) . . ?
N42 Ni4 N41 81.4(4) . . ?
N35 Ni4 N41 106.6(4) . . ?
N36 Ni4 N41 94.9(4) . . ?
O41 Ni4 N41 156.4(4) . . ?
O32 Ni4 N41 90.4(4) . . ?
N25 Ni3 N32 175.1(5) . . ?
N25 Ni3 N26 79.4(4) . . ?
N32 Ni3 N26 98.8(4) . . ?
N25 Ni3 O31 97.9(4) . . ?
N32 Ni3 O31 77.4(4) . . ?
N26 Ni3 O31 89.1(4) . . ?
N25 Ni3 N31 107.1(5) . . ?
N32 Ni3 N31 77.6(5) . . ?
N26 Ni3 N31 95.3(4) . . ?
O31 Ni3 N31 155.0(4) . . ?
N25 Ni3 O22 77.2(4) . . ?
N32 Ni3 O22 104.7(4) . . ?
N26 Ni3 O22 156.4(3) . . ?
O31 Ni3 O22 96.5(3) . . ?
N31 Ni3 O22 89.3(4) . . ?
C17 Fe1 C13 41.0(4) . . ?
C17 Fe1 C8 169.7(6) . . ?
C13 Fe1 C8 148.5(6) . . ?
C17 Fe1 C16 39.9(5) . . ?
C13 Fe1 C16 69.2(5) . . ?
C8 Fe1 C16 131.5(5) . . ?
C17 Fe1 C14 66.9(5) . . ?
C13 Fe1 C14 42.3(4) . . ?
C8 Fe1 C14 117.3(5) . . ?
C16 Fe1 C14 66.0(5) . . ?
C17 Fe1 C10 117.2(5) . . ?
C13 Fe1 C10 109.2(5) . . ?
C8 Fe1 C10 67.2(5) . . ?
C16 Fe1 C10 147.3(5) . . ?
C14 Fe1 C10 135.8(5) . . ?
C17 Fe1 C11 110.6(6) . . ?
C13 Fe1 C11 133.0(5) . . ?
C8 Fe1 C11 66.0(5) . . ?
C16 Fe1 C11 115.1(6) . . ?
C14 Fe1 C11 175.1(5) . . ?
C10 Fe1 C11 41.0(5) . . ?
C17 Fe1 C9 149.2(5) . . ?
C13 Fe1 C9 117.3(5) . . ?
C8 Fe1 C9 39.7(4) . . ?
C16 Fe1 C9 170.9(5) . . ?
C14 Fe1 C9 113.9(5) . . ?
C10 Fe1 C9 39.1(4) . . ?
C11 Fe1 C9 65.9(5) . . ?
C17 Fe1 C15 66.2(6) . . ?
C13 Fe1 C15 68.5(5) . . ?
C8 Fe1 C15 110.7(5) . . ?
C16 Fe1 C15 39.7(5) . . ?
C14 Fe1 C15 37.8(4) . . ?
C10 Fe1 C15 172.3(6) . . ?
C11 Fe1 C15 145.8(6) . . ?
C9 Fe1 C15 134.7(5) . . ?
C17 Fe1 C12 129.2(5) . . ?
C13 Fe1 C12 168.8(5) . . ?
C8 Fe1 C12 42.0(5) . . ?
C16 Fe1 C12 105.9(5) . . ?
C14 Fe1 C12 146.0(5) . . ?
C10 Fe1 C12 69.1(5) . . ?
C11 Fe1 C12 38.9(4) . . ?
C9 Fe1 C12 68.8(5) . . ?
C15 Fe1 C12 114.6(5) . . ?
C35 Fe2 C32 65.0(5) . . ?
C35 Fe2 C33 66.2(5) . . ?
C32 Fe2 C33 39.7(4) . . ?
C35 Fe2 C34 39.5(5) . . ?
C32 Fe2 C34 67.7(5) . . ?
C33 Fe2 C34 41.3(4) . . ?
C35 Fe2 C40 125.3(6) . . ?
C32 Fe2 C40 122.0(5) . . ?
C33 Fe2 C40 156.6(5) . . ?
C34 Fe2 C40 160.2(5) . . ?
C35 Fe2 C41 111.3(6) . . ?
C32 Fe2 C41 159.7(5) . . ?
C33 Fe2 C41 159.5(5) . . ?
C34 Fe2 C41 123.3(5) . . ?
C40 Fe2 C41 42.1(4) . . ?
C35 Fe2 C38 163.0(5) . . ?
C32 Fe2 C38 122.8(5) . . ?
C33 Fe2 C38 109.1(5) . . ?
C34 Fe2 C38 126.1(5) . . ?
C40 Fe2 C38 65.7(5) . . ?
C41 Fe2 C38 66.9(5) . . ?
C35 Fe2 C36 38.6(4) . . ?
C32 Fe2 C36 40.7(5) . . ?
C33 Fe2 C36 68.3(5) . . ?
C34 Fe2 C36 68.1(5) . . ?
C40 Fe2 C36 107.1(5) . . ?
C41 Fe2 C36 123.5(6) . . ?
C38 Fe2 C36 157.0(5) . . ?
C35 Fe2 C39 157.3(6) . . ?
C32 Fe2 C39 106.3(5) . . ?
C33 Fe2 C39 121.7(5) . . ?
C34 Fe2 C39 159.6(5) . . ?
C40 Fe2 C39 39.5(5) . . ?
C41 Fe2 C39 69.0(5) . . ?
C38 Fe2 C39 39.5(4) . . ?
C36 Fe2 C39 120.9(5) . . ?
C35 Fe2 C37 126.6(5) . . ?
C32 Fe2 C37 157.4(5) . . ?
C33 Fe2 C37 122.3(5) . . ?
C34 Fe2 C37 108.0(5) . . ?
C40 Fe2 C37 69.8(5) . . ?
C41 Fe2 C37 41.3(5) . . ?
C38 Fe2 C37 40.5(4) . . ?
C36 Fe2 C37 160.4(5) . . ?
C39 Fe2 C37 69.6(5) . . ?
C64 Fe3 C57 114.6(6) . . ?
C64 Fe3 C56 142.5(6) . . ?
C57 Fe3 C56 39.5(5) . . ?
C64 Fe3 C60 173.5(5) . . ?
C57 Fe3 C60 67.1(6) . . ?
C56 Fe3 C60 42.6(5) . . ?
C64 Fe3 C58 111.1(6) . . ?
C57 Fe3 C58 42.1(5) . . ?
C56 Fe3 C58 69.1(6) . . ?
C60 Fe3 C58 65.5(6) . . ?
C64 Fe3 C61 67.1(6) . . ?
C57 Fe3 C61 175.3(5) . . ?
C56 Fe3 C61 136.6(6) . . ?
C60 Fe3 C61 111.8(6) . . ?
C58 Fe3 C61 142.1(5) . . ?
C64 Fe3 C59 133.8(6) . . ?
C57 Fe3 C59 69.4(6) . . ?
C56 Fe3 C59 71.3(6) . . ?
C60 Fe3 C59 40.1(5) . . ?
C58 Fe3 C59 39.2(5) . . ?
C61 Fe3 C59 112.9(6) . . ?
C64 Fe3 C65 41.6(5) . . ?
C57 Fe3 C65 143.8(6) . . ?
C56 Fe3 C65 175.6(7) . . ?
C60 Fe3 C65 133.5(6) . . ?
C58 Fe3 C65 111.8(6) . . ?
C61 Fe3 C65 40.3(5) . . ?
C59 Fe3 C65 106.5(6) . . ?
C64 Fe3 C62 68.4(6) . . ?
C57 Fe3 C62 138.1(6) . . ?
C56 Fe3 C62 111.3(6) . . ?
C60 Fe3 C62 115.0(6) . . ?
C58 Fe3 C62 179.5(6) . . ?
C61 Fe3 C62 37.8(4) . . ?
C59 Fe3 C62 141.1(6) . . ?
C65 Fe3 C62 67.8(6) . . ?
C64 Fe3 C63 42.2(5) . . ?
C57 Fe3 C63 109.9(6) . . ?
C56 Fe3 C63 111.1(6) . . ?
C60 Fe3 C63 144.1(6) . . ?
C58 Fe3 C63 137.5(6) . . ?
C61 Fe3 C63 68.2(5) . . ?
C59 Fe3 C63 175.5(6) . . ?
C65 Fe3 C63 71.3(5) . . ?
C62 Fe3 C63 42.2(5) . . ?
C84 Fe4 C86 129.6(6) . . ?
C84 Fe4 C85 166.4(5) . . ?
C86 Fe4 C85 40.1(4) . . ?
C84 Fe4 C83 39.6(5) . . ?
C86 Fe4 C83 165.3(6) . . ?
C85 Fe4 C83 152.6(5) . . ?
C84 Fe4 C82 67.2(5) . . ?
C86 Fe4 C82 154.1(5) . . ?
C85 Fe4 C82 119.0(5) . . ?
C83 Fe4 C82 40.2(5) . . ?
C84 Fe4 C81 64.9(5) . . ?
C86 Fe4 C81 122.7(5) . . ?
C85 Fe4 C81 111.2(5) . . ?
C83 Fe4 C81 65.7(5) . . ?
C82 Fe4 C81 40.1(4) . . ?
C84 Fe4 C87 111.2(6) . . ?
C86 Fe4 C87 38.9(4) . . ?
C85 Fe4 C87 66.4(5) . . ?
C83 Fe4 C87 128.5(6) . . ?
C82 Fe4 C87 164.1(5) . . ?
C81 Fe4 C87 155.0(5) . . ?
C84 Fe4 C88 121.5(6) . . ?
C86 Fe4 C88 64.9(5) . . ?
C85 Fe4 C88 65.7(5) . . ?
C83 Fe4 C88 110.0(5) . . ?
C82 Fe4 C88 127.6(5) . . ?
C81 Fe4 C88 165.5(5) . . ?
C87 Fe4 C88 38.6(4) . . ?
C84 Fe4 C80 40.6(4) . . ?
C86 Fe4 C80 109.8(5) . . ?
C85 Fe4 C80 128.0(5) . . ?
C83 Fe4 C80 68.3(5) . . ?
C82 Fe4 C80 68.8(5) . . ?
C81 Fe4 C80 39.1(5) . . ?
C87 Fe4 C80 121.0(5) . . ?
C88 Fe4 C80 154.2(5) . . ?
C84 Fe4 C89 154.3(5) . . ?
C86 Fe4 C89 64.5(5) . . ?
C85 Fe4 C89 38.2(4) . . ?
C83 Fe4 C89 121.1(5) . . ?
C82 Fe4 C89 109.4(5) . . ?
C81 Fe4 C89 130.0(5) . . ?
C87 Fe4 C89 64.7(5) . . ?
C88 Fe4 C89 38.9(4) . . ?
C80 Fe4 C89 164.3(5) . . ?
C7 O11 Ni1 114.1(8) . . ?
C18 O12 Ni2 111.2(9) . . ?
C31 O21 Ni2 116.4(9) . . ?
C42 O22 Ni3 108.7(9) . . ?
C55 O31 Ni3 112.1(8) . . ?
C66 O32 Ni4 111.6(8) . . ?
C79 O41 Ni4 111.0(9) . . ?
C90 O42 Ni1 112.3(8) . . ?
C5 N11 C1 111.6(11) . . ?
C5 N11 Ni1 119.2(8) . . ?
C1 N11 Ni1 129.2(8) . . ?
C6 N12 N13 120.7(11) . . ?
C6 N12 Ni1 120.4(8) . . ?
N13 N12 Ni1 118.9(7) . . ?
C7 N13 N12 112.5(10) . . ?
C18 N14 N15 101.9(11) . . ?
C19 N15 N14 121.3(12) . . ?
C19 N15 Ni2 113.9(10) . . ?
N14 N15 Ni2 124.7(8) . . ?
C24 N16 C20 112.8(12) . . ?
C24 N16 Ni2 134.0(10) . . ?
C20 N16 Ni2 113.2(9) . . ?
C25 N21 C29 111.3(12) . . ?
C25 N21 Ni2 135.7(10) . . ?
C29 N21 Ni2 112.8(9) . . ?
C30 N22 N23 121.3(13) . . ?
C30 N22 Ni2 116.3(11) . . ?
N23 N22 Ni2 122.4(8) . . ?
C31 N23 N22 105.3(10) . . ?
N25 N24 C42 102.4(12) . . ?
C43 N25 N24 121.4(13) . . ?
C43 N25 Ni3 115.2(11) . . ?
N24 N25 Ni3 123.4(8) . . ?
C44 N26 C48 112.8(11) . . ?
C44 N26 Ni3 116.5(7) . . ?
C48 N26 Ni3 130.6(7) . . ?
C49 N31 C53 116.4(13) . . ?
C49 N31 Ni3 130.4(11) . . ?
C53 N31 Ni3 113.1(10) . . ?
C54 N32 N33 126.5(14) . . ?
C54 N32 Ni3 115.8(11) . . ?
N33 N32 Ni3 117.7(9) . . ?
C55 N33 N32 113.3(13) . . ?
C66 N34 N35 109.7(12) . . ?
C67 N35 N34 123.0(12) . . ?
C67 N35 Ni4 116.0(10) . . ?
N34 N35 Ni4 120.0(8) . . ?
C68 N36 C72 111.5(14) . . ?
C68 N36 Ni4 115.9(10) . . ?
C72 N36 Ni4 132.2(11) . . ?
C73 N41 C77 115.0(13) . . ?
C73 N41 Ni4 129.7(10) . . ?
C77 N41 Ni4 115.2(10) . . ?
C78 N42 N43 122.0(13) . . ?
C78 N42 Ni4 111.4(10) . . ?
N43 N42 Ni4 125.5(9) . . ?
N42 N43 C79 102.7(11) . . ?
C90 N44 N45 104.7(10) . . ?
C91 N45 N44 121.5(11) . . ?
C91 N45 Ni1 113.2(9) . . ?
N44 N45 Ni1 125.1(7) . . ?
C96 N46 C92 120.5(13) . . ?
C96 N46 Ni1 132.0(10) . . ?
C92 N46 Ni1 106.9(9) . . ?
N11 C1 C2 123.1(12) . . ?
N11 C1 H1A 116.1 . . ?
C2 C1 H1A 120.8 . . ?
C3 C2 C1 121.2(12) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.1 . . ?
C4 C3 C2 113.3(13) . . ?
C4 C3 H3A 124.8 . . ?
C2 C3 H3A 121.9 . . ?
C3 C4 C5 126.2(13) . . ?
C3 C4 H4A 114.9 . . ?
C5 C4 H4A 118.9 . . ?
N11 C5 C4 124.4(12) . . ?
N11 C5 C6 107.6(11) . . ?
C4 C5 C6 127.9(13) . . ?
N12 C6 C5 117.8(12) . . ?
N12 C6 H6A 121.5 . . ?
C5 C6 H6A 120.7 . . ?
O11 C7 N13 117.8(11) . . ?
O11 C7 C8 122.2(12) . . ?
N13 C7 C8 120.0(12) . . ?
C9 C8 C7 125.1(14) . . ?
C9 C8 C12 110.5(12) . . ?
C7 C8 C12 124.4(12) . . ?
C9 C8 Fe1 72.4(8) . . ?
C7 C8 Fe1 125.5(10) . . ?
C12 C8 Fe1 71.6(8) . . ?
C10 C9 C8 108.8(13) . . ?
C10 C9 Fe1 70.1(8) . . ?
C8 C9 Fe1 67.8(8) . . ?
C10 C9 H9A 125.5 . . ?
C8 C9 H9A 125.5 . . ?
Fe1 C9 H9A 125.5 . . ?
C9 C10 C11 105.5(12) . . ?
C9 C10 Fe1 70.8(8) . . ?
C11 C10 Fe1 69.8(8) . . ?
C9 C10 H10A 127.2 . . ?
C11 C10 H10A 127.2 . . ?
Fe1 C10 H10A 127.2 . . ?
C12 C11 C10 112.4(13) . . ?
C12 C11 Fe1 71.1(8) . . ?
C10 C11 Fe1 69.2(8) . . ?
C12 C11 H11A 123.7 . . ?
C10 C11 H11A 123.7 . . ?
Fe1 C11 H11A 123.7 . . ?
C11 C12 C8 102.5(13) . . ?
C11 C12 Fe1 70.0(8) . . ?
C8 C12 Fe1 66.4(7) . . ?
C11 C12 H12A 128.7 . . ?
C8 C12 H12A 128.7 . . ?
Fe1 C12 H12A 128.7 . . ?
C17 C13 C14 102.8(11) . . ?
C17 C13 Fe1 69.4(7) . . ?
C14 C13 Fe1 71.5(7) . . ?
C17 C13 H13A 128.4 . . ?
C14 C13 H13A 128.4 . . ?
Fe1 C13 H13A 128.4 . . ?
C15 C14 C13 109.3(13) . . ?
C15 C14 Fe1 71.6(8) . . ?
C13 C14 Fe1 66.2(7) . . ?
C15 C14 H14A 125.3 . . ?
C13 C14 H14A 125.3 . . ?
Fe1 C14 H14A 125.3 . . ?
C14 C15 C16 109.7(13) . . ?
C14 C15 Fe1 70.5(9) . . ?
C16 C15 Fe1 69.6(8) . . ?
C14 C15 H15A 125.1 . . ?
C16 C15 H15A 125.1 . . ?
Fe1 C15 H15A 125.1 . . ?
C17 C16 C15 105.8(13) . . ?
C17 C16 Fe1 67.2(8) . . ?
C15 C16 Fe1 70.8(8) . . ?
C17 C16 H16A 127.1 . . ?
C15 C16 H16A 127.1 . . ?
Fe1 C16 H16A 127.1 . . ?
C16 C17 C13 112.2(13) . . ?
C16 C17 C18 125.0(13) . . ?
C13 C17 C18 122.6(12) . . ?
C16 C17 Fe1 72.9(8) . . ?
C13 C17 Fe1 69.6(8) . . ?
C18 C17 Fe1 120.9(10) . . ?
O12 C18 N14 128.6(14) . . ?
O12 C18 C17 117.3(12) . . ?
N14 C18 C17 114.0(13) . . ?
N15 C19 C20 122.6(14) . . ?
N15 C19 H19A 118.0 . . ?
C20 C19 H19A 119.4 . . ?
C21 C20 N16 120.6(14) . . ?
C21 C20 C19 130.8(15) . . ?
N16 C20 C19 108.6(12) . . ?
C20 C21 C22 124.3(16) . . ?
C20 C21 H21A 122.2 . . ?
C22 C21 H21A 113.5 . . ?
C23 C22 C21 115.3(15) . . ?
C23 C22 H22A 118.5 . . ?
C21 C22 H22A 126.1 . . ?
C22 C23 C24 120.9(15) . . ?
C22 C23 H23A 122.6 . . ?
C24 C23 H23A 116.5 . . ?
N16 C24 C23 125.9(15) . . ?
N16 C24 H24A 112.4 . . ?
C23 C24 H24A 121.6 . . ?
N21 C25 C26 127.8(14) . . ?
N21 C25 H25A 115.0 . . ?
C26 C25 H25A 117.1 . . ?
C27 C26 C25 116.5(14) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 124.2 . . ?
C28 C27 C26 119.7(16) . . ?
C28 C27 H27A 114.3 . . ?
C26 C27 H27A 126.0 . . ?
C27 C28 C29 120.7(16) . . ?
C27 C28 H28A 118.7 . . ?
C29 C28 H28A 120.6 . . ?
C28 C29 N21 124.0(13) . . ?
C28 C29 C30 126.2(14) . . ?
N21 C29 C30 109.7(13) . . ?
N22 C30 C29 120.3(14) . . ?
N22 C30 H30A 119.6 . . ?
C29 C30 H30A 119.1 . . ?
O21 C31 N23 120.6(12) . . ?
O21 C31 C32 128.0(13) . . ?
N23 C31 C32 111.4(11) . . ?
C33 C32 C36 111.1(12) . . ?
C33 C32 C31 130.1(13) . . ?
C36 C32 C31 118.8(12) . . ?
C33 C32 Fe2 70.2(7) . . ?
C36 C32 Fe2 72.6(7) . . ?
C31 C32 Fe2 126.0(9) . . ?
C32 C33 C34 107.7(12) . . ?
C32 C33 Fe2 70.0(7) . . ?
C34 C33 Fe2 70.5(7) . . ?
C32 C33 H33A 126.2 . . ?
C34 C33 H33A 126.2 . . ?
Fe2 C33 H33A 126.2 . . ?
C35 C34 C33 102.9(11) . . ?
C35 C34 Fe2 68.1(8) . . ?
C33 C34 Fe2 68.1(7) . . ?
C35 C34 H34A 128.5 . . ?
C33 C34 H34A 128.5 . . ?
Fe2 C34 H34A 128.5 . . ?
C36 C35 C34 116.9(14) . . ?
C36 C35 Fe2 74.6(8) . . ?
C34 C35 Fe2 72.4(8) . . ?
C36 C35 H35A 121.5 . . ?
C34 C35 H35A 121.5 . . ?
Fe2 C35 H35A 121.5 . . ?
C35 C36 C32 101.4(13) . . ?
C35 C36 Fe2 66.8(8) . . ?
C32 C36 Fe2 66.7(7) . . ?
C35 C36 H36A 129.3 . . ?
C32 C36 H36A 129.3 . . ?
Fe2 C36 H36A 129.3 . . ?
C38 C37 C41 102.9(12) . . ?
C38 C37 Fe2 68.9(7) . . ?
C41 C37 Fe2 67.8(7) . . ?
C38 C37 H37A 128.5 . . ?
C41 C37 H37A 128.5 . . ?
Fe2 C37 H37A 128.5 . . ?
C39 C38 C37 114.0(13) . . ?
C39 C38 Fe2 70.9(8) . . ?
C37 C38 Fe2 70.6(7) . . ?
C39 C38 H38A 122.9 . . ?
C37 C38 H38A 122.9 . . ?
Fe2 C38 H38A 122.9 . . ?
C40 C39 C38 105.5(13) . . ?
C40 C39 Fe2 68.3(8) . . ?
C38 C39 Fe2 69.6(8) . . ?
C40 C39 H39A 127.3 . . ?
C38 C39 H39A 127.3 . . ?
Fe2 C39 H39A 127.3 . . ?
C39 C40 C41 110.0(13) . . ?
C39 C40 Fe2 72.1(8) . . ?
C41 C40 Fe2 69.4(7) . . ?
C39 C40 H40A 125.0 . . ?
C41 C40 H40A 125.0 . . ?
Fe2 C40 H40A 125.0 . . ?
C37 C41 C40 107.6(13) . . ?
C37 C41 C42 129.4(13) . . ?
C40 C41 C42 122.7(14) . . ?
C37 C41 Fe2 70.9(7) . . ?
C40 C41 Fe2 68.6(7) . . ?
C42 C41 Fe2 121.4(9) . . ?
O22 C42 N24 128.3(14) . . ?
O22 C42 C41 120.1(13) . . ?
N24 C42 C41 111.6(13) . . ?
N25 C43 C44 119.2(13) . . ?
N25 C43 H43A 125.1 . . ?
C44 C43 H43A 115.4 . . ?
N26 C44 C45 127.5(13) . . ?
N26 C44 C43 109.4(10) . . ?
C45 C44 C43 123.0(11) . . ?
C46 C45 C44 113.2(11) . . ?
C46 C45 H45A 116.4 . . ?
C44 C45 H45A 130.3 . . ?
C45 C46 C47 126.1(10) . . ?
C45 C46 H46A 121.2 . . ?
C47 C46 H46A 112.7 . . ?
C46 C47 C48 112.6(10) . . ?
C46 C47 H47A 139.0 . . ?
C48 C47 H47A 108.1 . . ?
N26 C48 C47 127.5(10) . . ?
N26 C48 H48A 100.6 . . ?
C47 C48 H48A 125.9 . . ?
N31 C49 C50 125.7(16) . . ?
N31 C49 H49A 122.1 . . ?
C50 C49 H49A 112.0 . . ?
C51 C50 C49 117.1(15) . . ?
C51 C50 H50A 118.1 . . ?
C49 C50 H50A 124.8 . . ?
C52 C51 C50 117.4(15) . . ?
C52 C51 H51A 117.7 . . ?
C50 C51 H51A 124.9 . . ?
C53 C52 C51 120.9(17) . . ?
C53 C52 H52A 114.0 . . ?
C51 C52 H52A 125.0 . . ?
N31 C53 C52 121.3(16) . . ?
N31 C53 C54 111.1(13) . . ?
C52 C53 C54 126.4(17) . . ?
N32 C54 C53 122.2(16) . . ?
N32 C54 H54A 119.5 . . ?
C53 C54 H54A 118.3 . . ?
N33 C55 O31 119.4(13) . . ?
N33 C55 C56 120.6(15) . . ?
O31 C55 C56 119.9(14) . . ?
C57 C56 C55 129.4(16) . . ?
C57 C56 C60 103.6(13) . . ?
C55 C56 C60 127.0(15) . . ?
C57 C56 Fe3 69.6(9) . . ?
C55 C56 Fe3 124.7(11) . . ?
C60 C56 Fe3 68.9(8) . . ?
C56 C57 C58 110.0(15) . . ?
C56 C57 Fe3 70.8(9) . . ?
C58 C57 Fe3 70.8(9) . . ?
C56 C57 H57A 125.0 . . ?
C58 C57 H57A 125.0 . . ?
Fe3 C57 H57A 125.0 . . ?
C59 C58 C57 109.3(14) . . ?
C59 C58 Fe3 70.7(9) . . ?
C57 C58 Fe3 67.2(8) . . ?
C59 C58 H58A 125.3 . . ?
C57 C58 H58A 125.3 . . ?
Fe3 C58 H58A 125.3 . . ?
C58 C59 C60 105.0(14) . . ?
C58 C59 Fe3 70.1(9) . . ?
C60 C59 Fe3 68.6(8) . . ?
C58 C59 H59A 127.5 . . ?
C60 C59 H59A 127.5 . . ?
Fe3 C59 H59A 127.5 . . ?
C59 C60 C56 111.8(14) . . ?
C59 C60 Fe3 71.3(9) . . ?
C56 C60 Fe3 68.4(8) . . ?
C59 C60 H60A 124.0 . . ?
C56 C60 H60A 124.0 . . ?
Fe3 C60 H60A 124.0 . . ?
C62 C61 C65 113.4(15) . . ?
C62 C61 Fe3 71.4(9) . . ?
C65 C61 Fe3 70.1(9) . . ?
C62 C61 H61A 123.2 . . ?
C65 C61 H61A 123.2 . . ?
Fe3 C61 H61A 123.2 . . ?
C61 C62 C63 109.9(15) . . ?
C61 C62 Fe3 70.9(9) . . ?
C63 C62 Fe3 69.0(8) . . ?
C61 C62 H62A 125.0 . . ?
C63 C62 H62A 125.0 . . ?
Fe3 C62 H62A 125.0 . . ?
C64 C63 C62 100.0(12) . . ?
C64 C63 Fe3 63.3(8) . . ?
C62 C63 Fe3 68.9(8) . . ?
C64 C63 H63A 130.0 . . ?
C62 C63 H63A 130.0 . . ?
Fe3 C63 H63A 130.0 . . ?
C65 C64 C63 114.8(14) . . ?
C65 C64 Fe3 74.9(9) . . ?
C63 C64 Fe3 74.6(9) . . ?
C65 C64 H64A 122.5 . . ?
C63 C64 H64A 122.5 . . ?
Fe3 C64 H64A 122.5 . . ?
C66 C65 C64 129.0(16) . . ?
C66 C65 C61 128.9(15) . . ?
C64 C65 C61 101.6(12) . . ?
C66 C65 Fe3 123.1(11) . . ?
C64 C65 Fe3 63.6(8) . . ?
C61 C65 Fe3 69.7(8) . . ?
N34 C66 O32 123.0(13) . . ?
N34 C66 C65 118.2(15) . . ?
O32 C66 C65 118.6(14) . . ?
N35 C67 C68 119.0(14) . . ?
N35 C67 H67A 116.1 . . ?
C68 C67 H67A 124.6 . . ?
C69 C68 N36 123.6(16) . . ?
C69 C68 C67 126.0(16) . . ?
N36 C68 C67 110.4(14) . . ?
C68 C69 C70 121.8(16) . . ?
C68 C69 H69A 123.2 . . ?
C70 C69 H69A 114.9 . . ?
C71 C70 C69 117.9(15) . . ?
C71 C70 H70A 117.1 . . ?
C69 C70 H70A 125.0 . . ?
C70 C71 C72 114.9(16) . . ?
C70 C71 H71A 126.5 . . ?
C72 C71 H71A 118.5 . . ?
N36 C72 C71 130.1(16) . . ?
N36 C72 H72A 110.4 . . ?
C71 C72 H72A 119.3 . . ?
N41 C73 C74 120.6(14) . . ?
N41 C73 H73A 119.3 . . ?
C74 C73 H73A 120.0 . . ?
C75 C74 C73 120.0(15) . . ?
C75 C74 H74A 120.1 . . ?
C73 C74 H74A 119.8 . . ?
C76 C75 C74 121.2(15) . . ?
C76 C75 H75A 119.5 . . ?
C74 C75 H75A 119.3 . . ?
C77 C76 C75 110.9(14) . . ?
C77 C76 H76A 124.1 . . ?
C75 C76 H76A 125.0 . . ?
N41 C77 C76 131.9(15) . . ?
N41 C77 C78 105.9(13) . . ?
C76 C77 C78 121.6(15) . . ?
N42 C78 C77 125.5(14) . . ?
N42 C78 H78A 117.4 . . ?
C77 C78 H78A 117.1 . . ?
O41 C79 N43 124.0(14) . . ?
O41 C79 C80 124.2(14) . . ?
N43 C79 C80 111.7(13) . . ?
C81 C80 C84 100.2(12) . . ?
C81 C80 C79 124.7(13) . . ?
C84 C80 C79 134.8(14) . . ?
C81 C80 Fe4 68.5(8) . . ?
C84 C80 Fe4 64.1(7) . . ?
C79 C80 Fe4 124.5(10) . . ?
C80 C81 C82 114.2(13) . . ?
C80 C81 Fe4 72.4(8) . . ?
C82 C81 Fe4 69.8(8) . . ?
C80 C81 H81A 122.8 . . ?
C82 C81 H81A 122.8 . . ?
Fe4 C81 H81A 122.8 . . ?
C81 C82 C83 104.5(12) . . ?
C81 C82 Fe4 70.1(8) . . ?
C83 C82 Fe4 69.9(8) . . ?
C81 C82 H82A 127.7 . . ?
C83 C82 H82A 127.7 . . ?
Fe4 C82 H82A 127.7 . . ?
C84 C83 C82 106.6(13) . . ?
C84 C83 Fe4 66.5(8) . . ?
C82 C83 Fe4 69.9(8) . . ?
C84 C83 H83A 126.7 . . ?
C82 C83 H83A 126.7 . . ?
Fe4 C83 H83A 126.7 . . ?
C83 C84 C80 114.2(13) . . ?
C83 C84 Fe4 73.9(8) . . ?
C80 C84 Fe4 75.3(8) . . ?
C83 C84 H84A 122.8 . . ?
C80 C84 H84A 122.8 . . ?
Fe4 C84 H84A 122.8 . . ?
C89 C85 C86 106.8(13) . . ?
C89 C85 Fe4 74.2(8) . . ?
C86 C85 Fe4 69.0(8) . . ?
C89 C85 H85A 126.5 . . ?
C86 C85 H85A 126.5 . . ?
Fe4 C85 H85A 126.5 . . ?
C87 C86 C85 109.6(13) . . ?
C87 C86 Fe4 72.3(8) . . ?
C85 C86 Fe4 70.9(8) . . ?
C87 C86 H86A 125.2 . . ?
C85 C86 H86A 125.2 . . ?
Fe4 C86 H86A 125.2 . . ?
C86 C87 C88 107.6(13) . . ?
C86 C87 Fe4 68.8(8) . . ?
C88 C87 Fe4 71.8(8) . . ?
C86 C87 H87A 126.2 . . ?
C88 C87 H87A 126.2 . . ?
Fe4 C87 H87A 126.2 . . ?
C87 C88 C89 107.8(12) . . ?
C87 C88 Fe4 69.6(8) . . ?
C89 C88 Fe4 71.9(8) . . ?
C87 C88 H88A 126.1 . . ?
C89 C88 H88A 126.1 . . ?
Fe4 C88 H88A 126.1 . . ?
C85 C89 C88 108.0(12) . . ?
C85 C89 C90 128.0(13) . . ?
C88 C89 C90 123.9(13) . . ?
C85 C89 Fe4 67.6(8) . . ?
C88 C89 Fe4 69.2(8) . . ?
C90 C89 Fe4 125.7(10) . . ?
O42 C90 N44 124.5(13) . . ?
O42 C90 C89 116.5(12) . . ?
N44 C90 C89 118.6(13) . . ?
N45 C91 C92 118.1(13) . . ?
N45 C91 H91A 118.5 . . ?
C92 C91 H91A 123.3 . . ?
N46 C92 C93 112.1(14) . . ?
N46 C92 C91 119.9(14) . . ?
C93 C92 C91 127.7(15) . . ?
C92 C93 C94 127.0(15) . . ?
C92 C93 H93A 120.3 . . ?
C94 C93 H93A 112.7 . . ?
C95 C94 C93 112.9(13) . . ?
C95 C94 H94A 121.4 . . ?
C93 C94 H94A 125.7 . . ?
C96 C95 C94 115.4(16) . . ?
C96 C95 H95A 123.2 . . ?
C94 C95 H95A 121.4 . . ?
C95 C96 N46 132.0(16) . . ?
C95 C96 H96A 114.4 . . ?
N46 C96 H96A 113.7 . . ?
O1 C101 C102 125(2) . . ?
C103 C104 O2 122(4) . . ?
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 N12 1.922(9) . ?
Ni1 N45 1.967(10) . ?
Ni1 N11 2.015(10) . ?
Ni1 N46 2.083(11) . ?
Ni1 O11 2.086(8) . ?
Ni1 O42 2.099(8) . ?
Ni2 N22 1.907(11) . ?
Ni2 N15 1.958(11) . ?
Ni2 N21 2.044(11) . ?
Ni2 O21 2.069(8) . ?
Ni2 O12 2.078(8) . ?
Ni2 N16 2.100(10) . ?
Ni4 N42 1.902(11) . ?
Ni4 N35 1.986(11) . ?
Ni4 N36 2.053(11) . ?
Ni4 O41 2.060(8) . ?
Ni4 O32 2.066(8) . ?
Ni4 N41 2.146(11) . ?
Ni3 N25 1.952(12) . ?
Ni3 N32 1.985(12) . ?
Ni3 N26 2.053(9) . ?
Ni3 O31 2.053(8) . ?
Ni3 N31 2.100(10) . ?
Ni3 O22 2.109(9) . ?
Fe1 C17 1.950(14) . ?
Fe1 C13 1.953(11) . ?
Fe1 C8 1.976(13) . ?
Fe1 C16 2.022(14) . ?
Fe1 C14 2.024(13) . ?
Fe1 C10 2.025(13) . ?
Fe1 C11 2.033(13) . ?
Fe1 C9 2.034(14) . ?
Fe1 C15 2.037(14) . ?
Fe1 C12 2.046(13) . ?
Fe2 C35 1.948(13) . ?
Fe2 C32 1.967(12) . ?
Fe2 C33 1.970(12) . ?
Fe2 C34 2.001(11) . ?
Fe2 C40 2.009(12) . ?
Fe2 C41 2.020(12) . ?
Fe2 C38 2.040(12) . ?
Fe2 C36 2.043(12) . ?
Fe2 C39 2.057(13) . ?
Fe2 C37 2.063(13) . ?
Fe3 C64 1.884(14) . ?
Fe3 C57 1.975(14) . ?
Fe3 C56 1.989(14) . ?
Fe3 C60 1.996(14) . ?
Fe3 C58 2.023(14) . ?
Fe3 C61 2.026(14) . ?
Fe3 C59 2.030(14) . ?
Fe3 C65 2.031(14) . ?
Fe3 C62 2.032(14) . ?
Fe3 C63 2.033(14) . ?
Fe4 C84 1.917(12) . ?
Fe4 C86 1.980(13) . ?
Fe4 C85 2.004(12) . ?
Fe4 C83 2.009(13) . ?
Fe4 C82 2.009(14) . ?
Fe4 C81 2.012(13) . ?
Fe4 C87 2.023(13) . ?
Fe4 C88 2.051(13) . ?
Fe4 C80 2.062(13) . ?
Fe4 C89 2.086(13) . ?
O11 C7 1.302(13) . ?
O12 C18 1.279(14) . ?
O21 C31 1.211(13) . ?
O22 C42 1.265(16) . ?
O31 C55 1.362(16) . ?
O32 C66 1.327(15) . ?
O41 C79 1.241(14) . ?
O42 C90 1.295(13) . ?
N11 C5 1.331(13) . ?
N11 C1 1.385(14) . ?
N12 C6 1.247(12) . ?
N12 N13 1.398(11) . ?
N13 C7 1.347(14) . ?
N14 C18 1.300(15) . ?
N14 N15 1.403(13) . ?
N15 C19 1.273(14) . ?
N16 C24 1.316(15) . ?
N16 C20 1.375(16) . ?
N21 C25 1.287(14) . ?
N21 C29 1.339(15) . ?
N22 C30 1.216(14) . ?
N22 N23 1.418(12) . ?
N23 C31 1.417(15) . ?
N24 N25 1.394(14) . ?
N24 C42 1.427(15) . ?
N25 C43 1.332(15) . ?
N26 C44 1.350(9) . ?
N26 C48 1.360(8) . ?
N31 C49 1.298(16) . ?
N31 C53 1.334(19) . ?
N32 C54 1.216(15) . ?
N32 N33 1.362(13) . ?
N33 C55 1.318(16) . ?
N34 C66 1.289(16) . ?
N34 N35 1.361(12) . ?
N35 C67 1.251(15) . ?
N36 C68 1.320(17) . ?
N36 C72 1.332(16) . ?
N41 C73 1.307(14) . ?
N41 C77 1.309(16) . ?
N42 C78 1.323(16) . ?
N42 N43 1.324(13) . ?
N43 C79 1.436(16) . ?
N44 C90 1.312(14) . ?
N44 N45 1.359(12) . ?
N45 C91 1.278(13) . ?
N46 C96 1.312(15) . ?
N46 C92 1.320(16) . ?
C1 C2 1.437(15) . ?
C1 H1A 0.9300 . ?
C2 C3 1.338(15) . ?
C2 H2A 0.9300 . ?
C3 C4 1.331(15) . ?
C3 H3A 0.9300 . ?
C4 C5 1.346(15) . ?
C4 H4A 0.9301 . ?
C5 C6 1.408(14) . ?
C6 H6A 0.9300 . ?
C7 C8 1.438(15) . ?
C8 C9 1.364(16) . ?
C8 C12 1.442(16) . ?
C9 C10 1.358(15) . ?
C9 H9A 0.9800 . ?
C10 C11 1.421(17) . ?
C10 H10A 0.9800 . ?
C11 C12 1.357(15) . ?
C11 H11A 0.9800 . ?
C12 H12A 0.9800 . ?
C13 C17 1.366(15) . ?
C13 C14 1.438(15) . ?
C13 H13A 0.9800 . ?
C14 C15 1.317(16) . ?
C14 H14A 0.9800 . ?
C15 C16 1.377(16) . ?
C15 H15A 0.9800 . ?
C16 C17 1.356(16) . ?
C16 H16A 0.9800 . ?
C17 C18 1.559(17) . ?
C19 C20 1.513(17) . ?
C19 H19A 0.9300 . ?
C20 C21 1.335(16) . ?
C21 C22 1.350(17) . ?
C21 H21A 0.9299 . ?
C22 C23 1.289(18) . ?
C22 H22A 0.9301 . ?
C23 C24 1.364(17) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9301 . ?
C25 C26 1.367(16) . ?
C25 H25A 0.9301 . ?
C26 C27 1.309(17) . ?
C26 H26A 0.9299 . ?
C27 C28 1.286(15) . ?
C27 H27A 0.9300 . ?
C28 C29 1.339(17) . ?
C28 H28A 0.9302 . ?
C29 C30 1.488(16) . ?
C30 H30A 0.9300 . ?
C31 C32 1.449(15) . ?
C32 C33 1.337(14) . ?
C32 C36 1.396(16) . ?
C33 C34 1.401(15) . ?
C33 H33A 0.9800 . ?
C34 C35 1.334(16) . ?
C34 H34A 0.9800 . ?
C35 C36 1.323(15) . ?
C35 H35A 0.9800 . ?
C36 H36A 0.9800 . ?
C37 C38 1.420(16) . ?
C37 C41 1.441(16) . ?
C37 H37A 0.9800 . ?
C38 C39 1.383(16) . ?
C38 H38A 0.9800 . ?
C39 C40 1.375(16) . ?
C39 H39A 0.9800 . ?
C40 C41 1.445(16) . ?
C40 H40A 0.9800 . ?
C41 C42 1.513(18) . ?
C43 C44 1.456(18) . ?
C43 H43A 0.9300 . ?
C44 C45 1.374(9) . ?
C45 C46 1.373(8) . ?
C45 H45A 0.9301 . ?
C46 C47 1.377(9) . ?
C46 H46A 0.9301 . ?
C47 C48 1.381(8) . ?
C47 H47A 0.9302 . ?
C48 H48A 0.9298 . ?
C49 C50 1.369(16) . ?
C49 H49A 0.9301 . ?
C50 C51 1.37(2) . ?
C50 H50A 0.9301 . ?
C51 C52 1.366(19) . ?
C51 H51A 0.9298 . ?
C52 C53 1.344(17) . ?
C52 H52A 0.9300 . ?
C53 C54 1.421(18) . ?
C54 H54A 0.9299 . ?
C55 C56 1.380(16) . ?
C56 C57 1.341(18) . ?
C56 C60 1.449(18) . ?
C57 C58 1.435(17) . ?
C57 H57A 0.9800 . ?
C58 C59 1.360(19) . ?
C58 H58A 0.9800 . ?
C59 C60 1.381(17) . ?
C59 H59A 0.9800 . ?
C60 H60A 0.9800 . ?
C61 C62 1.313(15) . ?
C61 C65 1.397(18) . ?
C61 H61A 0.9800 . ?
C62 C63 1.463(19) . ?
C62 H62A 0.9800 . ?
C63 C64 1.416(16) . ?
C63 H63A 0.9800 . ?
C64 C65 1.395(18) . ?
C64 H64A 0.9800 . ?
C65 C66 1.389(16) . ?
C67 C68 1.473(17) . ?
C67 H67A 0.9301 . ?
C68 C69 1.286(17) . ?
C69 C70 1.401(18) . ?
C69 H69A 0.9301 . ?
C70 C71 1.302(18) . ?
C70 H70A 0.9301 . ?
C71 C72 1.346(17) . ?
C71 H71A 0.9301 . ?
C72 H72A 0.9300 . ?
C73 C74 1.377(17) . ?
C73 H73A 0.9299 . ?
C74 C75 1.373(17) . ?
C74 H74A 0.9300 . ?
C75 C76 1.366(16) . ?
C75 H75A 0.9301 . ?
C76 C77 1.350(17) . ?
C76 H76A 0.9299 . ?
C77 C78 1.510(18) . ?
C78 H78A 0.9300 . ?
C79 C80 1.453(17) . ?
C80 C81 1.363(16) . ?
C80 C84 1.387(15) . ?
C81 C82 1.378(15) . ?
C81 H81A 0.9800 . ?
C82 C83 1.381(16) . ?
C82 H82A 0.9800 . ?
C83 C84 1.333(16) . ?
C83 H83A 0.9800 . ?
C84 H84A 0.9800 . ?
C85 C89 1.340(15) . ?
C85 C86 1.365(15) . ?
C85 H85A 0.9800 . ?
C86 C87 1.334(15) . ?
C86 H86A 0.9800 . ?
C87 C88 1.346(15) . ?
C87 H87A 0.9800 . ?
C88 C89 1.377(15) . ?
C88 H88A 0.9800 . ?
C89 C90 1.439(16) . ?
C91 C92 1.393(17) . ?
C91 H91A 0.9301 . ?
C92 C93 1.362(17) . ?
C93 C94 1.473(18) . ?
C93 H93A 0.9299 . ?
C94 C95 1.377(18) . ?
C94 H94A 0.9300 . ?
C95 C96 1.264(16) . ?
C95 H95A 0.9299 . ?
C96 H96A 0.9301 . ?
O2W' O10W 1.48(4) . ?
O3W' O8W' 1.68(4) . ?
O1 C101 1.55(3) . ?
C101 C102 1.67(3) . ?
C103 C104 1.518(19) . ?
O2 C104 1.528(19) . ?
O3 C105 1.30(4) . ?
O4 C106 1.53(3) . ?
O5 C107 1.61(5) . ?
