#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/25/7012589.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_7012589
loop_
_publ_author_name
'Tsao, Ting-Bin'
'Lee, Gene-Hsiang'
'Yeh, Chen-Yu'
'Peng, Shie-Ming'
_publ_section_title
;
 Supramolecular assembly of linear trinickel complexes incorporating
 metalloporphyrins: a novel one-dimensional polymer and oligomer
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1465
_journal_paper_doi               10.1039/b212236g
_journal_year                    2003
_chemical_formula_sum            'C103 H84 Cl4 Mn N18 Ni3 O9.5'
_chemical_formula_weight         2098.75
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.3679(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.3217(2)
_cell_length_b                   24.9858(2)
_cell_length_c                   18.0492(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.27
_cell_volume                     9487.29(16)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58673
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4324
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.484
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.00408(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1253
_refine_ls_number_reflns         21661
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0817P)²+7.0188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                15231
_reflns_number_total             21661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212236g.txt
_cod_data_source_block           ic9386
_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      P2(1)/c
_cod_original_formula_sum        'C103 H84 Cl4 Mn N18 Ni3 O9.50'
_cod_database_code               7012589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 -0.384791(18) 0.162891(16) 0.18828(2) 0.02094(11) Uani 1 1 d . . .
Ni2 Ni -0.273525(17) 0.172702(16) 0.23981(2) 0.01953(11) Uani 1 1 d . . .
Ni3 Ni -0.161922(18) 0.185387(17) 0.28877(2) 0.02295(11) Uani 1 1 d . . .
Mn1 Mn 0.22866(2) 0.257253(19) 0.49310(2) 0.02066(12) Uani 1 1 d . . .
O1 O 0.52168(10) 0.34712(9) 0.65549(12) 0.0274(5) Uani 1 1 d . . .
O2 O 0.48955(11) 0.31231(11) 0.54021(13) 0.0375(6) Uani 1 1 d . . .
O3 O -0.06823(10) 0.18896(10) 0.31888(13) 0.0316(5) Uani 1 1 d . . .
O4 O -0.03825(11) 0.24456(11) 0.41648(14) 0.0415(6) Uani 1 1 d . . .
N1 N -0.37259(12) 0.23788(10) 0.14409(14) 0.0230(6) Uani 1 1 d . . .
N2 N -0.26493(12) 0.21906(10) 0.15913(14) 0.0225(6) Uani 1 1 d . . .
N3 N -0.15655(12) 0.20305(11) 0.17601(15) 0.0250(6) Uani 1 1 d . . .
N4 N -0.37274(11) 0.08993(10) 0.24361(14) 0.0223(5) Uani 1 1 d . . .
N5 N -0.28254(12) 0.12417(10) 0.31808(14) 0.0223(6) Uani 1 1 d . . .
N6 N -0.18956(12) 0.15799(11) 0.38766(14) 0.0247(6) Uani 1 1 d . . .
N7 N -0.39602(12) 0.19942(10) 0.28983(14) 0.0227(6) Uani 1 1 d . . .
N8 N -0.29366(12) 0.23150(10) 0.29761(14) 0.0222(6) Uani 1 1 d . . .
N9 N -0.19102(12) 0.26317(11) 0.30392(15) 0.0257(6) Uani 1 1 d . . .
N10 N -0.34682(12) 0.12656(10) 0.10029(14) 0.0232(6) Uani 1 1 d . . .
N11 N -0.25266(11) 0.11440(10) 0.18259(14) 0.0217(5) Uani 1 1 d . . .
N12 N -0.15643(12) 0.10400(11) 0.26226(15) 0.0261(6) Uani 1 1 d . . .
N13 N 0.16078(11) 0.29188(11) 0.54293(14) 0.0230(6) Uani 1 1 d . . .
N14 N 0.22076(11) 0.18924(11) 0.55049(14) 0.0232(6) Uani 1 1 d . . .
N15 N 0.29646(12) 0.22305(10) 0.44341(14) 0.0229(6) Uani 1 1 d . . .
N16 N 0.23673(12) 0.32505(11) 0.43537(15) 0.0247(6) Uani 1 1 d . . .
N17 N 0.30604(12) 0.29533(11) 0.58532(15) 0.0266(6) Uani 1 1 d . . .
N18 N 0.15124(12) 0.21946(11) 0.40127(14) 0.0242(6) Uani 1 1 d . . .
C1 C -0.42172(16) 0.27198(14) 0.12583(19) 0.0293(7) Uani 1 1 d . . .
H1A H -0.4618 0.2624 0.1384 0.035 Uiso 1 1 calc R . .
C2 C -0.41647(17) 0.31987(14) 0.0900(2) 0.0351(8) Uani 1 1 d . . .
H2A H -0.4523 0.3426 0.0771 0.042 Uiso 1 1 calc R . .
C3 C -0.35762(18) 0.33411(15) 0.0730(2) 0.0387(9) Uani 1 1 d . . .
H3A H -0.3529 0.3665 0.0469 0.046 Uiso 1 1 calc R . .
C4 C -0.30631(16) 0.30135(14) 0.09412(19) 0.0323(8) Uani 1 1 d . . .
H4A H -0.2656 0.3114 0.0840 0.039 Uiso 1 1 calc R . .
C5 C -0.31429(15) 0.25262(13) 0.13090(17) 0.0253(7) Uani 1 1 d . . .
C6 C -0.20996(15) 0.21603(13) 0.12799(18) 0.0243(7) Uani 1 1 d . . .
C7 C -0.20849(16) 0.22115(14) 0.05073(19) 0.0317(8) Uani 1 1 d . . .
H7A H -0.2462 0.2297 0.0170 0.038 Uiso 1 1 calc R . .
C8 C -0.15209(17) 0.21375(15) 0.0241(2) 0.0353(8) Uani 1 1 d . . .
H8A H -0.1506 0.2174 -0.0280 0.042 Uiso 1 1 calc R . .
C9 C -0.09802(16) 0.20109(15) 0.0736(2) 0.0342(8) Uani 1 1 d . . .
H9A H -0.0586 0.1962 0.0564 0.041 Uiso 1 1 calc R . .
C10 C -0.10205(15) 0.19567(14) 0.14819(19) 0.0307(8) Uani 1 1 d . . .
H10A H -0.0647 0.1863 0.1820 0.037 Uiso 1 1 calc R . .
C11 C -0.41120(16) 0.04866(14) 0.21844(19) 0.0312(8) Uani 1 1 d . . .
H11A H -0.4467 0.0556 0.1805 0.037 Uiso 1 1 calc R . .
C12 C -0.40194(17) -0.00287(14) 0.2446(2) 0.0357(8) Uani 1 1 d . . .
H12A H -0.4305 -0.0307 0.2257 0.043 Uiso 1 1 calc R . .
C13 C -0.34980(17) -0.01296(14) 0.2991(2) 0.0328(8) Uani 1 1 d . . .
H13A H -0.3416 -0.0482 0.3179 0.039 Uiso 1 1 calc R . .
C14 C -0.31006(16) 0.02827(13) 0.32597(18) 0.0282(7) Uani 1 1 d . . .
H14A H -0.2741 0.0215 0.3633 0.034 Uiso 1 1 calc R . .
C15 C -0.32237(14) 0.08046(13) 0.29845(17) 0.0238(7) Uani 1 1 d . . .
C16 C -0.24264(14) 0.12725(13) 0.38611(17) 0.0240(7) Uani 1 1 d . . .
C17 C -0.25484(15) 0.10204(14) 0.45197(18) 0.0293(7) Uani 1 1 d . . .
H17A H -0.2928 0.0820 0.4512 0.035 Uiso 1 1 calc R . .
C18 C -0.21191(16) 0.10625(15) 0.51777(19) 0.0332(8) Uani 1 1 d . . .
H18A H -0.2193 0.0884 0.5620 0.040 Uiso 1 1 calc R . .
C19 C -0.15779(17) 0.13704(16) 0.51805(19) 0.0366(9) Uani 1 1 d . . .
H19A H -0.1272 0.1403 0.5624 0.044 Uiso 1 1 calc R . .
C20 C -0.14912(16) 0.16260(14) 0.45336(18) 0.0304(8) Uani 1 1 d . . .
H20A H -0.1128 0.1848 0.4547 0.036 Uiso 1 1 calc R . .
C21 C -0.44939(15) 0.19187(15) 0.32024(19) 0.0310(8) Uani 1 1 d . . .
H21A H -0.4809 0.1681 0.2958 0.037 Uiso 1 1 calc R . .
C22 C -0.45988(16) 0.21678(16) 0.3842(2) 0.0362(8) Uani 1 1 d . . .
H22A H -0.4976 0.2101 0.4044 0.043 Uiso 1 1 calc R . .
C23 C -0.41426(17) 0.25217(15) 0.4195(2) 0.0347(8) Uani 1 1 d . . .
H23A H -0.4208 0.2707 0.4636 0.042 Uiso 1 1 calc R . .
C24 C -0.35993(15) 0.25994(14) 0.39011(18) 0.0285(7) Uani 1 1 d . . .
H24A H -0.3286 0.2844 0.4133 0.034 Uiso 1 1 calc R . .
C25 C -0.35021(14) 0.23179(13) 0.32547(17) 0.0234(7) Uani 1 1 d . . .
C26 C -0.25320(15) 0.27486(13) 0.30451(17) 0.0255(7) Uani 1 1 d . . .
C27 C -0.27369(17) 0.32850(14) 0.3054(2) 0.0332(8) Uani 1 1 d . . .
H27A H -0.3172 0.3364 0.3061 0.040 Uiso 1 1 calc R . .
C28 C -0.23071(19) 0.36917(15) 0.3053(2) 0.0414(9) Uani 1 1 d . . .
H28A H -0.2442 0.4054 0.3059 0.050 Uiso 1 1 calc R . .
C29 C -0.16746(18) 0.35726(16) 0.3042(2) 0.0411(9) Uani 1 1 d . . .
H29A H -0.1370 0.3850 0.3039 0.049 Uiso 1 1 calc R . .
C30 C -0.14984(16) 0.30446(15) 0.30367(19) 0.0322(8) Uani 1 1 d . . .
H30A H -0.1064 0.2964 0.3031 0.039 Uiso 1 1 calc R . .
C31 C -0.38121(16) 0.12328(14) 0.03054(18) 0.0302(7) Uani 1 1 d . . .
H31A H -0.4224 0.1388 0.0219 0.036 Uiso 1 1 calc R . .
C32 C -0.35954(17) 0.09855(15) -0.02850(19) 0.0367(8) Uani 1 1 d . . .
H32A H -0.3853 0.0968 -0.0766 0.044 Uiso 1 1 calc R . .
C33 C -0.29909(17) 0.07618(15) -0.01609(19) 0.0359(8) Uani 1 1 d . . .
H33A H -0.2829 0.0588 -0.0558 0.043 Uiso 1 1 calc R . .
C34 C -0.26265(17) 0.07940(14) 0.05440(19) 0.0317(8) Uani 1 1 d . . .
H34A H -0.2212 0.0644 0.0635 0.038 Uiso 1 1 calc R . .
C35 C -0.28755(15) 0.10516(13) 0.11280(18) 0.0246(7) Uani 1 1 d . . .
C36 C -0.20418(14) 0.08074(13) 0.21487(17) 0.0248(7) Uani 1 1 d . . .
C37 C -0.20590(16) 0.02500(14) 0.20534(19) 0.0319(8) Uani 1 1 d . . .
H37A H -0.2402 0.0086 0.1731 0.038 Uiso 1 1 calc R . .
C38 C -0.15719(18) -0.00591(15) 0.2434(2) 0.0407(9) Uani 1 1 d . . .
H38A H -0.1575 -0.0436 0.2365 0.049 Uiso 1 1 calc R . .
C39 C -0.10820(18) 0.01814(16) 0.2913(2) 0.0436(10) Uani 1 1 d . . .
H39A H -0.0742 -0.0024 0.3175 0.052 Uiso 1 1 calc R . .
C40 C -0.11018(16) 0.07262(15) 0.2998(2) 0.0345(8) Uani 1 1 d . . .
H40A H -0.0773 0.0892 0.3339 0.041 Uiso 1 1 calc R . .
C41 C 0.13954(15) 0.34441(13) 0.53459(18) 0.0259(7) Uani 1 1 d . . .
C42 C 0.09267(16) 0.35343(15) 0.58178(19) 0.0326(8) Uani 1 1 d . . .
H42A H 0.0707 0.3860 0.5867 0.039 Uiso 1 1 calc R . .
C43 C 0.08556(16) 0.30724(14) 0.61791(19) 0.0306(8) Uani 1 1 d . . .
H43A H 0.0577 0.3014 0.6532 0.037 Uiso 1 1 calc R . .
C44 C 0.12754(15) 0.26840(13) 0.59365(17) 0.0259(7) Uani 1 1 d . . .
C45 C 0.13404(15) 0.21565(13) 0.61893(17) 0.0258(7) Uani 1 1 d . . .
C46 C 0.17723(14) 0.17858(14) 0.59755(17) 0.0257(7) Uani 1 1 d . . .
C47 C 0.18185(16) 0.12376(14) 0.62005(19) 0.0320(8) Uani 1 1 d . . .
H47A H 0.1568 0.1063 0.6517 0.038 Uiso 1 1 calc R . .
C48 C 0.22822(16) 0.10141(14) 0.58823(19) 0.0310(8) Uani 1 1 d . . .
H48A H 0.2423 0.0654 0.5940 0.037 Uiso 1 1 calc R . .
C49 C 0.25249(14) 0.14152(13) 0.54426(18) 0.0255(7) Uani 1 1 d . . .
C50 C 0.30018(14) 0.13297(13) 0.50075(18) 0.0257(7) Uani 1 1 d . . .
C51 C 0.31927(15) 0.17148(13) 0.45346(18) 0.0255(7) Uani 1 1 d . . .
C52 C 0.36424(16) 0.16174(14) 0.40386(19) 0.0311(8) Uani 1 1 d . . .
H52A H 0.3865 0.1293 0.3992 0.037 Uiso 1 1 calc R . .
C53 C 0.36902(16) 0.20744(14) 0.36492(19) 0.0306(8) Uani 1 1 d . . .
H53A H 0.3954 0.2130 0.3279 0.037 Uiso 1 1 calc R . .
C54 C 0.32716(14) 0.24589(13) 0.38962(17) 0.0244(7) Uani 1 1 d . . .
C55 C 0.32014(15) 0.29848(14) 0.36375(17) 0.0262(7) Uani 1 1 d . . .
C56 C 0.27860(15) 0.33502(14) 0.38642(18) 0.0275(7) Uani 1 1 d . . .
C57 C 0.27416(18) 0.39020(15) 0.3639(2) 0.0377(9) Uani 1 1 d . . .
H57A H 0.2974 0.4072 0.3298 0.045 Uiso 1 1 calc R . .
C58 C 0.23081(18) 0.41323(15) 0.4002(2) 0.0384(9) Uani 1 1 d . . .
H58A H 0.2183 0.4498 0.3968 0.046 Uiso 1 1 calc R . .
C59 C 0.20702(15) 0.37342(13) 0.44460(18) 0.0272(7) Uani 1 1 d . . .
C60 C 0.16053(15) 0.38286(13) 0.48859(18) 0.0280(7) Uani 1 1 d . . .
C61 C 0.09235(15) 0.19717(13) 0.67287(18) 0.0271(7) Uani 1 1 d . . .
C62 C 0.02659(16) 0.19459(15) 0.65112(19) 0.0334(8) Uani 1 1 d . . .
H62A H 0.0081 0.2049 0.6017 0.040 Uiso 1 1 calc R . .
C63 C -0.01174(17) 0.17709(16) 0.7009(2) 0.0379(9) Uani 1 1 d . . .
H63A H -0.0565 0.1751 0.6855 0.045 Uiso 1 1 calc R . .
C64 C 0.01452(18) 0.16242(16) 0.7729(2) 0.0392(9) Uani 1 1 d . . .
H64A H -0.0119 0.1499 0.8069 0.047 Uiso 1 1 calc R . .
C65 C 0.07926(18) 0.16601(15) 0.7953(2) 0.0368(9) Uani 1 1 d . . .
H65A H 0.0973 0.1566 0.8453 0.044 Uiso 1 1 calc R . .
C66 C 0.11849(17) 0.18323(15) 0.74601(19) 0.0335(8) Uani 1 1 d . . .
H66A H 0.1631 0.1855 0.7621 0.040 Uiso 1 1 calc R . .
C67 C 0.33291(16) 0.07982(14) 0.50260(19) 0.0302(8) Uani 1 1 d . . .
C68 C 0.30443(18) 0.03695(14) 0.4610(2) 0.0358(8) Uani 1 1 d . . .
H68A H 0.2621 0.0401 0.4349 0.043 Uiso 1 1 calc R . .
C69 C 0.3377(2) -0.01028(15) 0.4574(2) 0.0437(10) Uani 1 1 d . . .
H69A H 0.3183 -0.0391 0.4278 0.052 Uiso 1 1 calc R . .
C70 C 0.3984(2) -0.01611(16) 0.4962(2) 0.0435(10) Uani 1 1 d . . .
H70A H 0.4206 -0.0489 0.4937 0.052 Uiso 1 1 calc R . .
C71 C 0.42661(19) 0.02536(18) 0.5384(2) 0.0452(10) Uani 1 1 d . . .
H71A H 0.4682 0.0212 0.5661 0.054 Uiso 1 1 calc R . .
C72 C 0.39455(17) 0.07373(16) 0.5407(2) 0.0402(9) Uani 1 1 d . . .
H72A H 0.4150 0.1028 0.5687 0.048 Uiso 1 1 calc R . .
C73 C 0.36447(16) 0.31581(13) 0.31118(18) 0.0274(7) Uani 1 1 d . . .
C74 C 0.34574(18) 0.31300(16) 0.2342(2) 0.0391(9) Uani 1 1 d . . .
H74A H 0.3037 0.3023 0.2137 0.047 Uiso 1 1 calc R . .
C75 C 0.3888(2) 0.32589(17) 0.1873(2) 0.0452(10) Uani 1 1 d . . .
H75A H 0.3765 0.3233 0.1344 0.054 Uiso 1 1 calc R . .
C76 C 0.44929(19) 0.34234(17) 0.2164(2) 0.0430(10) Uani 1 1 d . . .
H76A H 0.4780 0.3521 0.1836 0.052 Uiso 1 1 calc R . .
C77 C 0.46849(18) 0.34475(17) 0.2931(2) 0.0443(10) Uani 1 1 d . . .
H77A H 0.5106 0.3554 0.3133 0.053 Uiso 1 1 calc R . .
C78 C 0.42587(17) 0.33144(16) 0.3408(2) 0.0377(9) Uani 1 1 d . . .
H78A H 0.4388 0.3331 0.3937 0.045 Uiso 1 1 calc R . .
C79 C 0.13228(17) 0.43829(14) 0.4863(2) 0.0338(8) Uani 1 1 d . . .
C80 C 0.0838(3) 0.4528(2) 0.4301(3) 0.0806(18) Uani 1 1 d . . .
H80A H 0.0669 0.4275 0.3929 0.097 Uiso 1 1 calc R . .
C81 C 0.0594(3) 0.5043(2) 0.4274(4) 0.102(2) Uani 1 1 d . . .
H81A H 0.0260 0.5138 0.3881 0.123 Uiso 1 1 calc R . .
C82 C 0.0821(3) 0.54107(19) 0.4795(3) 0.0696(15) Uani 1 1 d . . .
H82A H 0.0650 0.5763 0.4770 0.084 Uiso 1 1 calc R . .
C83 C 0.1293(3) 0.52742(19) 0.5352(3) 0.0672(14) Uani 1 1 d . . .
H83A H 0.1454 0.5530 0.5724 0.081 Uiso 1 1 calc R . .
C84 C 0.1550(2) 0.47576(17) 0.5384(3) 0.0538(11) Uani 1 1 d . . .
H84A H 0.1887 0.4667 0.5776 0.065 Uiso 1 1 calc R . .
C85 C 0.48017(15) 0.32910(14) 0.60193(19) 0.0280(7) Uani 1 1 d . . .
C86 C 0.36680(15) 0.29904(13) 0.57384(18) 0.0261(7) Uani 1 1 d . . .
H86A H 0.3785 0.2803 0.5323 0.031 Uiso 1 1 calc R . .
C87 C 0.41324(15) 0.32848(13) 0.61885(18) 0.0259(7) Uani 1 1 d . . .
C88 C 0.39591(16) 0.35629(15) 0.67882(19) 0.0350(8) Uani 1 1 d . . .
H88A H 0.4264 0.3768 0.7112 0.042 Uiso 1 1 calc R . .
C89 C 0.33345(17) 0.35376(16) 0.6907(2) 0.0377(9) Uani 1 1 d . . .
H89A H 0.3203 0.3730 0.7309 0.045 Uiso 1 1 calc R . .
C90 C 0.29077(16) 0.32307(15) 0.64366(19) 0.0330(8) Uani 1 1 d . . .
H90A H 0.2482 0.3214 0.6528 0.040 Uiso 1 1 calc R . .
C91 C -0.02750(15) 0.21325(14) 0.36728(19) 0.0308(8) Uani 1 1 d . . .
C92 C 0.08962(14) 0.22762(13) 0.40450(17) 0.0241(7) Uani 1 1 d . . .
H92A H 0.0789 0.2536 0.4387 0.029 Uiso 1 1 calc R . .
C93 C 0.04070(15) 0.20001(14) 0.36032(18) 0.0265(7) Uani 1 1 d . . .
C94 C 0.05636(16) 0.16148(15) 0.3117(2) 0.0337(8) Uani 1 1 d . . .
H94A H 0.0241 0.1413 0.2816 0.040 Uiso 1 1 calc R . .
C95 C 0.11967(16) 0.15263(16) 0.3074(2) 0.0364(8) Uani 1 1 d . . .
H95A H 0.1316 0.1267 0.2738 0.044 Uiso 1 1 calc R . .
C96 C 0.16538(15) 0.18242(14) 0.35297(18) 0.0289(7) Uani 1 1 d . . .
H96A H 0.2088 0.1763 0.3498 0.035 Uiso 1 1 calc R . .
Cl1 Cl 0.22014(5) 0.02486(5) 0.25237(7) 0.0570(3) Uani 1 1 d . . .
O5 O 0.24608(19) 0.07211(14) 0.29089(19) 0.0758(10) Uani 1 1 d . . .
O6 O 0.25733(16) 0.00968(16) 0.19519(19) 0.0742(10) Uani 1 1 d . . .
O7 O 0.22118(18) -0.01801(14) 0.3055(2) 0.0735(10) Uani 1 1 d . . .
O8 O 0.15556(17) 0.03542(18) 0.2175(2) 0.0848(12) Uani 1 1 d . . .
C97 C 0.6010(2) 0.00382(19) 0.7363(3) 0.0559(11) Uani 1 1 d . . .
H97A H 0.6462 -0.0082 0.7412 0.067 Uiso 1 1 calc R . .
Cl2 Cl 0.59484(7) 0.06929(5) 0.69994(8) 0.0748(4) Uani 1 1 d . . .
Cl3 Cl 0.57824(7) 0.00276(6) 0.82508(7) 0.0755(4) Uani 1 1 d . . .
Cl4 Cl 0.55252(6) -0.04065(5) 0.67546(6) 0.0550(3) Uani 1 1 d . . .
O9 O 0.04109(15) 0.03239(14) 0.40632(19) 0.0671(9) Uani 1 1 d . . .
C98 C 0.0128(3) 0.0884(2) 0.4996(3) 0.0786(16) Uani 1 1 d . . .
H98A H 0.0297 0.1088 0.5448 0.118 Uiso 1 1 calc R . .
H98B H -0.0174 0.0615 0.5120 0.118 Uiso 1 1 calc R . .
H98C H -0.0089 0.1127 0.4612 0.118 Uiso 1 1 calc R . .
C99 C 0.0650(2) 0.0615(2) 0.4709(3) 0.0717(15) Uani 1 1 d . . .
H99A H 0.0960 0.0884 0.4590 0.086 Uiso 1 1 calc R . .
H99B H 0.0873 0.0371 0.5097 0.086 Uiso 1 1 calc R . .
C100 C 0.0894(3) 0.0052(2) 0.3787(3) 0.0749(15) Uani 1 1 d . . .
H10B H 0.1137 -0.0169 0.4191 0.090 Uiso 1 1 calc R . .
H10C H 0.1189 0.0312 0.3614 0.090 Uiso 1 1 calc R . .
C101 C 0.0607(3) -0.0302(3) 0.3143(5) 0.121(3) Uani 1 1 d . . .
H10D H 0.0947 -0.0493 0.2946 0.181 Uiso 1 1 calc R . .
H10E H 0.0369 -0.0081 0.2744 0.181 Uiso 1 1 calc R . .
H10F H 0.0320 -0.0561 0.3318 0.181 Uiso 1 1 calc R . .
O10 O 0.4920(6) 0.5019(5) 0.5389(6) 0.108(3) Uani 0.50 1 d PD . .
C102 C 0.4722(5) 0.4609(5) 0.4824(9) 0.213(7) Uani 1 1 d D . .
H10G H 0.4949 0.4298 0.4961 0.255 Uiso 1 1 d . . .
H10H H 0.4831 0.4755 0.4367 0.255 Uiso 1 1 d . . .
C103 C 0.4068(4) 0.4543(4) 0.4763(5) 0.138(3) Uani 1 1 d D . .
H10I H 0.3922 0.4279 0.4371 0.206 Uiso 1 1 calc R . .
H10J H 0.3856 0.4886 0.4632 0.206 Uiso 1 1 calc R . .
H10K H 0.3966 0.4418 0.5244 0.206 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O1 Ni1 N1 100.42(10) 4_465 . ?
O1 Ni1 N4 94.13(9) 4_465 . ?
N1 Ni1 N4 165.42(10) . . ?
O1 Ni1 N7 93.61(9) 4_465 . ?
N1 Ni1 N7 88.98(10) . . ?
N4 Ni1 N7 89.11(10) . . ?
O1 Ni1 N10 102.14(9) 4_465 . ?
N1 Ni1 N10 90.67(10) . . ?
N4 Ni1 N10 87.22(10) . . ?
N7 Ni1 N10 164.04(10) . . ?
O1 Ni1 Ni2 174.52(7) 4_465 . ?
N1 Ni1 Ni2 83.07(7) . . ?
N4 Ni1 Ni2 82.35(7) . . ?
N7 Ni1 Ni2 82.18(7) . . ?
N10 Ni1 Ni2 81.94(7) . . ?
N11 Ni2 N8 179.45(11) . . ?
N11 Ni2 N2 89.44(11) . . ?
N8 Ni2 N2 90.47(11) . . ?
N11 Ni2 N5 88.60(11) . . ?
N8 Ni2 N5 91.50(11) . . ?
N2 Ni2 N5 177.90(11) . . ?
N11 Ni2 Ni1 90.87(7) . . ?
N8 Ni2 Ni1 89.67(8) . . ?
N2 Ni2 Ni1 88.73(8) . . ?
N5 Ni2 Ni1 90.55(8) . . ?
N11 Ni2 Ni3 89.75(7) . . ?
N8 Ni2 Ni3 89.71(8) . . ?
N2 Ni2 Ni3 89.32(8) . . ?
N5 Ni2 Ni3 91.41(8) . . ?
Ni1 Ni2 Ni3 177.96(2) . . ?
O3 Ni3 N9 103.37(10) . . ?
O3 Ni3 N6 101.10(10) . . ?
N9 Ni3 N6 93.59(10) . . ?
O3 Ni3 N12 90.86(10) . . ?
N9 Ni3 N12 165.70(10) . . ?
N6 Ni3 N12 84.89(10) . . ?
O3 Ni3 N3 92.56(10) . . ?
N9 Ni3 N3 89.74(10) . . ?
N6 Ni3 N3 164.76(10) . . ?
N12 Ni3 N3 88.22(10) . . ?
O3 Ni3 Ni2 172.53(7) . . ?
N9 Ni3 Ni2 82.72(7) . . ?
N6 Ni3 Ni2 82.61(7) . . ?
N12 Ni3 Ni2 82.98(7) . . ?
N3 Ni3 Ni2 83.07(7) . . ?
N16 Mn1 N15 89.92(10) . . ?
N16 Mn1 N14 179.74(11) . . ?
N15 Mn1 N14 89.84(10) . . ?
N16 Mn1 N13 89.88(11) . . ?
N15 Mn1 N13 179.77(11) . . ?
N14 Mn1 N13 90.37(10) . . ?
N16 Mn1 N18 94.76(10) . . ?
N15 Mn1 N18 89.31(10) . . ?
N14 Mn1 N18 85.14(10) . . ?
N13 Mn1 N18 90.82(10) . . ?
N16 Mn1 N17 85.21(10) . . ?
N15 Mn1 N17 90.87(10) . . ?
N14 Mn1 N17 94.89(10) . . ?
N13 Mn1 N17 89.00(10) . . ?
N18 Mn1 N17 179.81(10) . . ?
C85 O1 Ni1 135.4(2) . 4_666 ?
C91 O3 Ni3 138.5(2) . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Ni1 121.6(2) . . ?
C5 N1 Ni1 119.4(2) . . ?
C5 N2 C6 122.0(3) . . ?
C5 N2 Ni2 119.6(2) . . ?
C6 N2 Ni2 118.3(2) . . ?
C10 N3 C6 118.7(3) . . ?
C10 N3 Ni3 121.1(2) . . ?
C6 N3 Ni3 119.8(2) . . ?
C11 N4 C15 118.5(3) . . ?
C11 N4 Ni1 119.3(2) . . ?
C15 N4 Ni1 121.7(2) . . ?
C16 N5 C15 122.2(3) . . ?
C16 N5 Ni2 120.4(2) . . ?
C15 N5 Ni2 116.3(2) . . ?
C20 N6 C16 118.3(3) . . ?
C20 N6 Ni3 119.6(2) . . ?
C16 N6 Ni3 121.1(2) . . ?
C25 N7 C21 118.8(3) . . ?
C25 N7 Ni1 120.1(2) . . ?
C21 N7 Ni1 121.1(2) . . ?
C26 N8 C25 122.3(3) . . ?
C26 N8 Ni2 117.8(2) . . ?
C25 N8 Ni2 119.7(2) . . ?
C30 N9 C26 118.0(3) . . ?
C30 N9 Ni3 120.4(2) . . ?
C26 N9 Ni3 121.1(2) . . ?
C31 N10 C35 118.7(3) . . ?
C31 N10 Ni1 120.8(2) . . ?
C35 N10 Ni1 120.5(2) . . ?
C35 N11 C36 122.6(3) . . ?
C35 N11 Ni2 119.5(2) . . ?
C36 N11 Ni2 117.8(2) . . ?
C36 N12 C40 118.7(3) . . ?
C36 N12 Ni3 119.9(2) . . ?
C40 N12 Ni3 120.7(2) . . ?
C44 N13 C41 106.3(3) . . ?
C44 N13 Mn1 126.7(2) . . ?
C41 N13 Mn1 127.0(2) . . ?
C46 N14 C49 105.7(3) . . ?
C46 N14 Mn1 126.9(2) . . ?
C49 N14 Mn1 127.1(2) . . ?
C51 N15 C54 106.4(3) . . ?
C51 N15 Mn1 127.0(2) . . ?
C54 N15 Mn1 126.6(2) . . ?
C56 N16 C59 106.0(3) . . ?
C56 N16 Mn1 127.2(2) . . ?
C59 N16 Mn1 126.3(2) . . ?
C90 N17 C86 116.5(3) . . ?
C90 N17 Mn1 122.2(2) . . ?
C86 N17 Mn1 120.1(2) . . ?
C96 N18 C92 117.4(3) . . ?
C96 N18 Mn1 122.2(2) . . ?
C92 N18 Mn1 119.4(2) . . ?
N1 C1 C2 123.1(3) . . ?
C1 C2 C3 118.3(3) . . ?
C4 C3 C2 119.8(3) . . ?
C3 C4 C5 119.6(3) . . ?
N1 C5 N2 116.0(3) . . ?
N1 C5 C4 120.1(3) . . ?
N2 C5 C4 123.8(3) . . ?
N3 C6 N2 115.7(3) . . ?
N3 C6 C7 120.3(3) . . ?
N2 C6 C7 123.8(3) . . ?
C8 C7 C6 119.7(3) . . ?
C9 C8 C7 119.4(3) . . ?
C10 C9 C8 118.7(3) . . ?
N3 C10 C9 123.2(3) . . ?
N4 C11 C12 123.7(3) . . ?
C11 C12 C13 118.0(3) . . ?
C14 C13 C12 119.6(3) . . ?
C13 C14 C15 120.2(3) . . ?
N4 C15 N5 115.2(3) . . ?
N4 C15 C14 120.0(3) . . ?
N5 C15 C14 124.5(3) . . ?
N6 C16 N5 116.1(3) . . ?
N6 C16 C17 120.1(3) . . ?
N5 C16 C17 123.8(3) . . ?
C18 C17 C16 120.3(3) . . ?
C17 C18 C19 118.7(3) . . ?
C20 C19 C18 118.9(3) . . ?
N6 C20 C19 123.5(3) . . ?
N7 C21 C22 123.0(3) . . ?
C21 C22 C23 118.7(3) . . ?
C24 C23 C22 119.2(3) . . ?
C23 C24 C25 120.0(3) . . ?
N7 C25 N8 115.5(3) . . ?
N7 C25 C24 120.2(3) . . ?
N8 C25 C24 124.1(3) . . ?
N9 C26 N8 115.3(3) . . ?
N9 C26 C27 120.6(3) . . ?
N8 C26 C27 123.9(3) . . ?
C28 C27 C26 119.8(3) . . ?
C27 C28 C29 119.6(4) . . ?
C30 C29 C28 118.4(3) . . ?
N9 C30 C29 123.6(3) . . ?
N10 C31 C32 123.3(3) . . ?
C31 C32 C33 118.4(3) . . ?
C34 C33 C32 119.6(3) . . ?
C33 C34 C35 119.4(3) . . ?
N10 C35 N11 115.9(3) . . ?
N10 C35 C34 120.6(3) . . ?
N11 C35 C34 123.3(3) . . ?
N12 C36 N11 116.0(3) . . ?
N12 C36 C37 120.5(3) . . ?
N11 C36 C37 123.2(3) . . ?
C38 C37 C36 119.4(3) . . ?
C39 C38 C37 119.9(4) . . ?
C40 C39 C38 117.9(3) . . ?
N12 C40 C39 123.5(3) . . ?
N13 C41 C60 125.9(3) . . ?
N13 C41 C42 109.3(3) . . ?
C60 C41 C42 124.7(3) . . ?
C43 C42 C41 107.3(3) . . ?
C42 C43 C44 107.9(3) . . ?
N13 C44 C45 125.9(3) . . ?
N13 C44 C43 109.2(3) . . ?
C45 C44 C43 124.9(3) . . ?
C44 C45 C46 124.6(3) . . ?
C44 C45 C61 117.9(3) . . ?
C46 C45 C61 117.5(3) . . ?
N14 C46 C45 125.3(3) . . ?
N14 C46 C47 109.7(3) . . ?
C45 C46 C47 124.9(3) . . ?
C48 C47 C46 107.4(3) . . ?
C47 C48 C49 107.7(3) . . ?
N14 C49 C50 125.9(3) . . ?
N14 C49 C48 109.5(3) . . ?
C50 C49 C48 124.6(3) . . ?
C51 C50 C49 123.4(3) . . ?
C51 C50 C67 116.5(3) . . ?
C49 C50 C67 120.1(3) . . ?
N15 C51 C50 126.5(3) . . ?
N15 C51 C52 109.5(3) . . ?
C50 C51 C52 123.9(3) . . ?
C53 C52 C51 107.2(3) . . ?
C52 C53 C54 107.5(3) . . ?
N15 C54 C55 126.0(3) . . ?
N15 C54 C53 109.5(3) . . ?
C55 C54 C53 124.5(3) . . ?
C56 C55 C54 124.3(3) . . ?
C56 C55 C73 119.7(3) . . ?
C54 C55 C73 115.9(3) . . ?
N16 C56 C55 125.8(3) . . ?
N16 C56 C57 109.6(3) . . ?
C55 C56 C57 124.5(3) . . ?
C58 C57 C56 106.9(3) . . ?
C57 C58 C59 108.2(3) . . ?
N16 C59 C60 126.8(3) . . ?
N16 C59 C58 109.3(3) . . ?
C60 C59 C58 123.9(3) . . ?
C59 C60 C41 123.6(3) . . ?
C59 C60 C79 117.4(3) . . ?
C41 C60 C79 119.0(3) . . ?
C66 C61 C62 119.0(3) . . ?
C66 C61 C45 120.4(3) . . ?
C62 C61 C45 120.6(3) . . ?
C63 C62 C61 120.4(3) . . ?
C64 C63 C62 120.4(3) . . ?
C65 C64 C63 119.6(3) . . ?
C64 C65 C66 120.9(3) . . ?
C65 C66 C61 119.8(3) . . ?
C72 C67 C68 118.6(3) . . ?
C72 C67 C50 120.5(3) . . ?
C68 C67 C50 120.7(3) . . ?
C69 C68 C67 120.0(4) . . ?
C70 C69 C68 120.9(4) . . ?
C71 C70 C69 119.8(4) . . ?
C70 C71 C72 120.1(4) . . ?
C67 C72 C71 120.6(4) . . ?
C74 C73 C78 120.1(3) . . ?
C74 C73 C55 120.6(3) . . ?
C78 C73 C55 119.2(3) . . ?
C75 C74 C73 119.4(4) . . ?
C76 C75 C74 120.7(4) . . ?
C75 C76 C77 120.3(3) . . ?
C76 C77 C78 119.6(4) . . ?
C73 C78 C77 120.0(3) . . ?
C84 C79 C80 118.0(4) . . ?
C84 C79 C60 121.2(4) . . ?
C80 C79 C60 120.8(4) . . ?
C79 C80 C81 120.2(5) . . ?
C82 C81 C80 121.3(5) . . ?
C83 C82 C81 119.2(5) . . ?
C82 C83 C84 120.3(5) . . ?
C79 C84 C83 120.9(5) . . ?
O2 C85 O1 127.3(3) . . ?
O2 C85 C87 118.4(3) . . ?
O1 C85 C87 114.3(3) . . ?
N17 C86 C87 124.0(3) . . ?
C86 C87 C88 117.9(3) . . ?
C86 C87 C85 119.8(3) . . ?
C88 C87 C85 122.3(3) . . ?
C89 C88 C87 118.9(3) . . ?
C90 C89 C88 119.2(3) . . ?
N17 C90 C89 123.5(3) . . ?
O4 C91 O3 127.4(3) . . ?
O4 C91 C93 119.4(3) . . ?
O3 C91 C93 113.2(3) . . ?
N18 C92 C93 123.3(3) . . ?
C94 C93 C92 118.4(3) . . ?
C94 C93 C91 122.6(3) . . ?
C92 C93 C91 119.0(3) . . ?
C93 C94 C95 119.1(3) . . ?
C94 C95 C96 118.7(3) . . ?
N18 C96 C95 123.1(3) . . ?
O5 Cl1 O7 109.1(2) . . ?
O5 Cl1 O8 109.1(2) . . ?
O7 Cl1 O8 109.8(2) . . ?
O5 Cl1 O6 110.3(2) . . ?
O7 Cl1 O6 109.3(2) . . ?
O8 Cl1 O6 109.3(2) . . ?
Cl3 C97 Cl2 109.9(3) . . ?
Cl3 C97 Cl4 109.8(3) . . ?
Cl2 C97 Cl4 110.5(2) . . ?
C100 O9 C99 111.2(4) . . ?
O9 C99 C98 109.7(4) . . ?
O9 C100 C101 109.4(5) . . ?
C102 O10 C102 114.4(11) 3_666 . ?
C102 O10 O10 62.3(8) 3_666 3_666 ?
C102 O10 O10 52.1(8) . 3_666 ?
O10 C102 C103 133.6(12) 3_666 . ?
O10 C102 O10 65.6(11) 3_666 . ?
C103 C102 O10 108.1(12) . . ?
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 O1 2.001(2) 4_465 ?
Ni1 N1 2.069(3) . ?
Ni1 N4 2.074(3) . ?
Ni1 N7 2.096(3) . ?
Ni1 N10 2.103(3) . ?
Ni1 Ni2 2.4156(5) . ?
Ni2 N11 1.881(3) . ?
Ni2 N8 1.891(3) . ?
Ni2 N2 1.893(3) . ?
Ni2 N5 1.895(2) . ?
Ni2 Ni3 2.4206(5) . ?
Ni3 O3 1.985(2) . ?
Ni3 N9 2.072(3) . ?
Ni3 N6 2.084(3) . ?
Ni3 N12 2.097(3) . ?
Ni3 N3 2.104(3) . ?
Mn1 N16 2.011(3) . ?
Mn1 N15 2.012(3) . ?
Mn1 N14 2.011(3) . ?
Mn1 N13 2.019(3) . ?
Mn1 N18 2.339(3) . ?
Mn1 N17 2.346(3) . ?
O1 C85 1.281(4) . ?
O1 Ni1 2.001(2) 4_666 ?
O2 C85 1.237(4) . ?
O3 C91 1.280(4) . ?
O4 C91 1.233(4) . ?
N1 C1 1.349(4) . ?
N1 C5 1.354(4) . ?
N2 C5 1.377(4) . ?
N2 C6 1.382(4) . ?
N3 C10 1.351(4) . ?
N3 C6 1.353(4) . ?
N4 C11 1.349(4) . ?
N4 C15 1.358(4) . ?
N5 C16 1.377(4) . ?
N5 C15 1.393(4) . ?
N6 C20 1.353(4) . ?
N6 C16 1.364(4) . ?
N7 C25 1.348(4) . ?
N7 C21 1.355(4) . ?
N8 C26 1.378(4) . ?
N8 C25 1.380(4) . ?
N9 C30 1.355(4) . ?
N9 C26 1.359(4) . ?
N10 C31 1.352(4) . ?
N10 C35 1.357(4) . ?
N11 C35 1.374(4) . ?
N11 C36 1.385(4) . ?
N12 C36 1.350(4) . ?
N12 C40 1.352(4) . ?
N13 C44 1.377(4) . ?
N13 C41 1.389(4) . ?
N14 C46 1.382(4) . ?
N14 C49 1.384(4) . ?
N15 C51 1.379(4) . ?
N15 C54 1.380(4) . ?
N16 C56 1.377(4) . ?
N16 C59 1.387(4) . ?
N17 C90 1.344(4) . ?
N17 C86 1.348(4) . ?
N18 C96 1.339(4) . ?
N18 C92 1.340(4) . ?
C1 C2 1.374(5) . ?
C2 C3 1.385(5) . ?
C3 C4 1.370(5) . ?
C4 C5 1.410(5) . ?
C6 C7 1.406(5) . ?
C7 C8 1.378(5) . ?
C8 C9 1.375(5) . ?
C9 C10 1.370(5) . ?
C11 C12 1.374(5) . ?
C12 C13 1.383(5) . ?
C13 C14 1.371(5) . ?
C14 C15 1.405(4) . ?
C16 C17 1.407(5) . ?
C17 C18 1.380(5) . ?
C18 C19 1.386(5) . ?
C19 C20 1.370(5) . ?
C21 C22 1.362(5) . ?
C22 C23 1.390(5) . ?
C23 C24 1.364(5) . ?
C24 C25 1.406(4) . ?
C26 C27 1.410(5) . ?
C27 C28 1.369(5) . ?
C28 C29 1.384(5) . ?
C29 C30 1.372(5) . ?
C31 C32 1.375(5) . ?
C32 C33 1.389(5) . ?
C33 C34 1.381(5) . ?
C34 C35 1.410(5) . ?
C36 C37 1.403(5) . ?
C37 C38 1.384(5) . ?
C38 C39 1.380(5) . ?
C39 C40 1.371(5) . ?
C41 C60 1.391(5) . ?
C41 C42 1.433(5) . ?
C42 C43 1.346(5) . ?
C43 C44 1.436(5) . ?
C44 C45 1.394(5) . ?
C45 C46 1.404(5) . ?
C45 C61 1.494(4) . ?
C46 C47 1.427(5) . ?
C47 C48 1.343(5) . ?
C48 C49 1.427(5) . ?
C49 C50 1.399(4) . ?
C50 C51 1.390(5) . ?
C50 C67 1.498(5) . ?
C51 C52 1.435(5) . ?
C52 C53 1.353(5) . ?
C53 C54 1.431(5) . ?
C54 C55 1.394(5) . ?
C55 C56 1.380(5) . ?
C55 C73 1.508(4) . ?
C56 C57 1.436(5) . ?
C57 C58 1.346(5) . ?
C58 C59 1.422(5) . ?
C59 C60 1.387(5) . ?
C60 C79 1.508(5) . ?
C61 C66 1.391(5) . ?
C61 C62 1.395(5) . ?
C62 C63 1.380(5) . ?
C63 C64 1.379(5) . ?
C64 C65 1.377(5) . ?
C65 C66 1.386(5) . ?
C67 C72 1.389(5) . ?
C67 C68 1.390(5) . ?
C68 C69 1.384(5) . ?
C69 C70 1.375(6) . ?
C70 C71 1.366(6) . ?
C71 C72 1.393(5) . ?
C73 C74 1.384(5) . ?
C73 C78 1.387(5) . ?
C74 C75 1.385(5) . ?
C75 C76 1.373(6) . ?
C76 C77 1.380(6) . ?
C77 C78 1.389(5) . ?
C79 C84 1.360(5) . ?
C79 C80 1.374(6) . ?
C80 C81 1.385(7) . ?
C81 C82 1.347(8) . ?
C82 C83 1.345(7) . ?
C83 C84 1.399(6) . ?
C85 C87 1.507(4) . ?
C86 C87 1.385(4) . ?
C87 C88 1.386(5) . ?
C88 C89 1.384(5) . ?
C89 C90 1.373(5) . ?
C91 C93 1.516(4) . ?
C92 C93 1.389(4) . ?
C93 C94 1.380(5) . ?
C94 C95 1.383(5) . ?
C95 C96 1.386(5) . ?
Cl1 O5 1.435(4) . ?
Cl1 O7 1.436(4) . ?
Cl1 O8 1.442(4) . ?
Cl1 O6 1.450(3) . ?
C97 Cl3 1.748(5) . ?
C97 Cl2 1.760(5) . ?
C97 Cl4 1.772(5) . ?
O9 C100 1.391(6) . ?
O9 C99 1.399(6) . ?
C98 C99 1.465(7) . ?
C100 C101 1.509(8) . ?
O10 C102 1.300(15) 3_666 ?
O10 C102 1.458(9) . ?
O10 O10 1.50(2) 3_666 ?
C102 O10 1.300(15) 3_666 ?
C102 C103 1.390(8) . ?
