#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/76/4317687.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_4317687
loop_
_publ_author_name
'Carole Baffert'
'Marie-Noëlle Collomb'
'Alain Deronzier'
'Jacques Pécaut'
'Julian Limburg'
'Robert H. Crabtree'
'Gary W. Brudvig'
_publ_section_title
;
 Two New Terpyridine Dimanganese Complexes: A Manganese(III,III) Complex
 with a Single Unsupported Oxo Bridge and a Manganese(III,IV) Complex with
 a Dioxo Bridge. Synthesis, Structure, and Redox Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1404
_journal_page_last               1411
_journal_paper_doi               10.1021/ic0107375
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C39.5 H25 Cl3 F12 Mn2 N6 O9'
_chemical_formula_weight         1171.89
_chemical_name_systematic
;
  [Mn2III,III(O)(terpy)2(CF3CO2)4].3/2CH2Cl2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.488(5)
_cell_angle_beta                 94.889(5)
_cell_angle_gamma                101.781(6)
_cell_formula_units_Z            4
_cell_length_a                   14.447(4)
_cell_length_b                   15.875(5)
_cell_length_c                   20.926(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4666(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29083
_diffrn_reflns_theta_full        28.96
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.471
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1318
_refine_ls_number_reflns         21215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.279
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2068
_reflns_number_gt                11553
_reflns_number_total             21215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0107375_3.cif
_cod_data_source_block           struc_for_trans-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C39.50 H25 Cl3 F12 Mn2 N6 O9'
_cod_database_code               4317687
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.43886(5) 0.15632(4) 0.18785(3) 0.02642(17) Uani 1 1 d . . .
Mn2 Mn 0.46111(5) 0.20558(4) 0.35474(3) 0.02465(16) Uani 1 1 d . . .
F11 F 0.1205(3) -0.0002(4) 0.1958(3) 0.148(3) Uani 1 1 d . . .
F12 F 0.0578(3) 0.0942(3) 0.1624(4) 0.153(3) Uani 1 1 d . . .
F13 F 0.0942(3) 0.0077(3) 0.1000(2) 0.1207(19) Uani 1 1 d . . .
F14 F 0.7374(5) 0.0944(7) 0.2054(6) 0.282(6) Uani 1 1 d . . .
F15 F 0.8020(3) 0.1505(5) 0.1330(3) 0.163(3) Uani 1 1 d . . .
F16 F 0.7823(3) 0.2261(5) 0.2106(3) 0.148(3) Uani 1 1 d . . .
F21 F 0.4811(4) 0.4945(3) 0.4220(3) 0.157(3) Uani 1 1 d . . .
F22 F 0.4427(5) 0.4980(3) 0.3284(3) 0.145(2) Uani 1 1 d . . .
F23 F 0.3455(4) 0.5100(3) 0.3918(4) 0.182(4) Uani 1 1 d . . .
F24 F 0.5764(3) -0.0637(2) 0.36493(15) 0.0607(9) Uani 1 1 d . . .
F25 F 0.4943(2) -0.06366(19) 0.44411(17) 0.0577(9) Uani 1 1 d . . .
F26 F 0.6463(2) -0.03160(19) 0.46026(17) 0.0615(10) Uani 1 1 d . . .
O1 O 0.4520(2) 0.18058(18) 0.27132(13) 0.0278(7) Uani 1 1 d . . .
O11 O 0.2882(2) 0.0996(2) 0.18749(15) 0.0377(8) Uani 1 1 d . . .
O12 O 0.2207(3) 0.1674(3) 0.11115(19) 0.0591(11) Uani 1 1 d . . .
O13 O 0.5917(2) 0.1902(2) 0.18318(16) 0.0383(8) Uani 1 1 d . . .
O14 O 0.6236(3) 0.1431(4) 0.0868(3) 0.112(2) Uani 1 1 d . . .
O21 O 0.4243(2) 0.3299(2) 0.34493(15) 0.0381(8) Uani 1 1 d . . .
O22 O 0.3070(3) 0.3434(2) 0.40566(19) 0.0562(10) Uani 1 1 d . . .
O23 O 0.5010(2) 0.08490(19) 0.37680(14) 0.0312(7) Uani 1 1 d . . .
O24 O 0.6328(2) 0.1269(2) 0.44659(16) 0.0426(9) Uani 1 1 d . . .
N11 N 0.4239(3) 0.2746(2) 0.15470(17) 0.0312(9) Uani 1 1 d . . .
N12 N 0.4160(3) 0.1277(3) 0.09298(17) 0.0316(9) Uani 1 1 d . . .
N13 N 0.4545(3) 0.0271(2) 0.17863(19) 0.0327(9) Uani 1 1 d . . .
N21 N 0.6007(3) 0.2769(2) 0.37153(17) 0.0298(8) Uani 1 1 d . . .
N22 N 0.4718(3) 0.2366(2) 0.44905(17) 0.0308(9) Uani 1 1 d . . .
N23 N 0.3246(3) 0.1506(2) 0.37878(17) 0.0294(8) Uani 1 1 d . . .
C1 C 0.4292(3) 0.3477(3) 0.1910(2) 0.0354(11) Uani 1 1 d . . .
H1A H 0.4422 0.3480 0.2353 0.042 Uiso 1 1 calc R . .
C2 C 0.4163(4) 0.4228(3) 0.1653(3) 0.0438(13) Uani 1 1 d . . .
H2A H 0.4194 0.4725 0.1919 0.053 Uiso 1 1 calc R . .
C3 C 0.3987(4) 0.4230(4) 0.0994(3) 0.0508(14) Uani 1 1 d . . .
H3A H 0.3899 0.4731 0.0811 0.061 Uiso 1 1 calc R . .
C4 C 0.3943(3) 0.3479(4) 0.0608(2) 0.0433(13) Uani 1 1 d . . .
H4A H 0.3831 0.3470 0.0163 0.052 Uiso 1 1 calc R . .
C5 C 0.4069(3) 0.2742(3) 0.0897(2) 0.0333(11) Uani 1 1 d . . .
C6 C 0.4004(3) 0.1901(3) 0.0547(2) 0.0351(11) Uani 1 1 d . . .
C7 C 0.3773(3) 0.1697(4) -0.0113(2) 0.0401(12) Uani 1 1 d . . .
H7A H 0.3682 0.2119 -0.0386 0.048 Uiso 1 1 calc R . .
C8 C 0.3684(3) 0.0856(4) -0.0346(2) 0.0476(14) Uani 1 1 d . . .
H8A H 0.3518 0.0711 -0.0784 0.057 Uiso 1 1 calc R . .
C9 C 0.3831(3) 0.0218(4) 0.0044(2) 0.0445(13) Uani 1 1 d . . .
H9A H 0.3762 -0.0351 -0.0121 0.053 Uiso 1 1 calc R . .
C10 C 0.4088(3) 0.0460(3) 0.0696(2) 0.0340(11) Uani 1 1 d . . .
C11 C 0.4333(3) -0.0117(3) 0.1184(2) 0.0340(11) Uani 1 1 d . . .
C12 C 0.4365(4) -0.0966(3) 0.1051(3) 0.0462(14) Uani 1 1 d . . .
H12A H 0.4195 -0.1228 0.0636 0.055 Uiso 1 1 calc R . .
C13 C 0.4658(4) -0.1434(4) 0.1546(3) 0.0510(14) Uani 1 1 d . . .
H13A H 0.4684 -0.2011 0.1466 0.061 Uiso 1 1 calc R . .
C14 C 0.4906(4) -0.1026(3) 0.2156(3) 0.0498(14) Uani 1 1 d . . .
H14A H 0.5122 -0.1319 0.2490 0.060 Uiso 1 1 calc R . .
C15 C 0.4829(3) -0.0175(3) 0.2265(2) 0.0371(11) Uani 1 1 d . . .
H15A H 0.4977 0.0094 0.2679 0.045 Uiso 1 1 calc R . .
C16 C 0.2210(3) 0.1129(3) 0.1500(2) 0.0348(11) Uani 1 1 d . . .
C17 C 0.1241(4) 0.0527(4) 0.1539(3) 0.0498(14) Uani 1 1 d . . .
C18 C 0.6426(4) 0.1643(3) 0.1446(3) 0.0504(15) Uani 1 1 d . . .
C19 C 0.7413(6) 0.1596(6) 0.1739(5) 0.089(3) Uani 1 1 d . . .
C21 C 0.6611(3) 0.2946(3) 0.3274(3) 0.0415(12) Uani 1 1 d . . .
H21A H 0.6423 0.2734 0.2848 0.050 Uiso 1 1 calc R . .
C22 C 0.7524(4) 0.3446(4) 0.3439(3) 0.0561(16) Uani 1 1 d . . .
H22A H 0.7941 0.3565 0.3126 0.067 Uiso 1 1 calc R . .
C23 C 0.7800(4) 0.3757(4) 0.4064(3) 0.0599(17) Uani 1 1 d . . .
H23A H 0.8400 0.4104 0.4176 0.072 Uiso 1 1 calc R . .
C24 C 0.7191(4) 0.3556(3) 0.4526(3) 0.0479(14) Uani 1 1 d . . .
H24A H 0.7378 0.3745 0.4956 0.057 Uiso 1 1 calc R . .
C25 C 0.6291(3) 0.3067(3) 0.4336(2) 0.0351(11) Uani 1 1 d . . .
C26 C 0.5552(3) 0.2816(3) 0.4788(2) 0.0345(11) Uani 1 1 d . . .
C27 C 0.5661(4) 0.3019(3) 0.5440(2) 0.0433(13) Uani 1 1 d . . .
H27A H 0.6243 0.3316 0.5645 0.052 Uiso 1 1 calc R . .
C28 C 0.4898(5) 0.2778(3) 0.5782(2) 0.0497(15) Uani 1 1 d . . .
H28A H 0.4960 0.2918 0.6224 0.060 Uiso 1 1 calc R . .
C29 C 0.4031(4) 0.2324(3) 0.5477(2) 0.0448(13) Uani 1 1 d . . .
H29A H 0.3511 0.2164 0.5710 0.054 Uiso 1 1 calc R . .
C30 C 0.3956(3) 0.2115(3) 0.4820(2) 0.0327(11) Uani 1 1 d . . .
C31 C 0.3111(3) 0.1627(3) 0.4415(2) 0.0327(11) Uani 1 1 d . . .
C32 C 0.2256(4) 0.1313(3) 0.4644(3) 0.0421(12) Uani 1 1 d . . .
H32A H 0.2180 0.1392 0.5079 0.050 Uiso 1 1 calc R . .
C33 C 0.1504(4) 0.0875(4) 0.4209(3) 0.0522(15) Uani 1 1 d . . .
H33A H 0.0913 0.0668 0.4351 0.063 Uiso 1 1 calc R . .
C34 C 0.1634(4) 0.0749(4) 0.3573(3) 0.0492(14) Uani 1 1 d . . .
H34A H 0.1139 0.0451 0.3279 0.059 Uiso 1 1 calc R . .
C35 C 0.2518(3) 0.1073(3) 0.3376(2) 0.0355(11) Uani 1 1 d . . .
H35A H 0.2611 0.0988 0.2944 0.043 Uiso 1 1 calc R . .
C36 C 0.3752(4) 0.3703(3) 0.3764(2) 0.0368(11) Uani 1 1 d . . .
C37 C 0.4085(5) 0.4681(4) 0.3798(3) 0.0593(17) Uani 1 1 d . . .
C38 C 0.5700(3) 0.0742(3) 0.4144(2) 0.0277(10) Uani 1 1 d . . .
C39 C 0.5724(3) -0.0208(3) 0.4215(2) 0.0345(11) Uani 1 1 d . . .
Mn3 Mn 0.92009(5) 0.68143(4) 0.16682(3) 0.02587(17) Uani 1 1 d . . .
Mn4 Mn 0.98457(4) 0.73504(4) 0.33175(3) 0.02533(17) Uani 1 1 d . . .
F31 F 0.6159(4) 0.7139(4) 0.2313(3) 0.133(2) Uani 1 1 d . . .
F32 F 0.5299(2) 0.6399(3) 0.1532(2) 0.1008(15) Uani 1 1 d . . .
F33 F 0.6022(2) 0.5803(3) 0.2233(2) 0.0899(13) Uani 1 1 d . . .
F34 F 1.2289(4) 0.7759(3) 0.0331(3) 0.136(2) Uani 1 1 d . . .
F35 F 1.2127(3) 0.8473(3) 0.1174(3) 0.1160(18) Uani 1 1 d . . .
F36 F 1.1078(4) 0.8333(4) 0.0355(3) 0.145(2) Uani 1 1 d . . .
F41 F 0.7802(4) 0.9459(4) 0.2967(3) 0.150(2) Uani 1 1 d . . .
F42 F 0.8204(5) 1.0102(3) 0.3825(3) 0.140(2) Uani 1 1 d . . .
F43 F 0.9155(3) 1.0165(3) 0.3111(3) 0.1105(17) Uani 1 1 d . . .
F44 F 1.1447(4) 0.4751(4) 0.4171(6) 0.250(6) Uani 1 1 d . . .
F45 F 1.0402(11) 0.5046(5) 0.4501(4) 0.298(8) Uani 1 1 d . . .
F46 F 1.0168(4) 0.4518(3) 0.3635(3) 0.122(2) Uani 1 1 d . . .
O2 O 0.9520(2) 0.70925(19) 0.24928(13) 0.0276(7) Uani 1 1 d . . .
O31 O 0.7707(2) 0.6439(2) 0.18140(14) 0.0340(7) Uani 1 1 d . . .
O32 O 0.6880(3) 0.6867(3) 0.09818(19) 0.0651(12) Uani 1 1 d . . .
O33 O 1.0669(2) 0.7273(2) 0.14367(15) 0.0377(8) Uani 1 1 d . . .
O34 O 1.1016(3) 0.6426(3) 0.06390(19) 0.0607(11) Uani 1 1 d . . .
O41 O 0.9336(2) 0.8537(2) 0.32978(16) 0.0384(8) Uani 1 1 d . . .
O42A O 0.9088(11) 0.8962(10) 0.4279(8) 0.112(7) Uiso 0.382(12) 1 d P . .
O42B O 0.8175(5) 0.8408(5) 0.3939(4) 0.073(3) Uiso 0.618(12) 1 d P . .
O43 O 1.0392(2) 0.6181(2) 0.34174(15) 0.0412(9) Uani 1 1 d . . .
O44 O 1.1809(3) 0.6407(2) 0.39981(19) 0.0543(10) Uani 1 1 d . . .
N31 N 0.8964(2) 0.7969(2) 0.13439(17) 0.0285(8) Uani 1 1 d . . .
N32 N 0.8900(2) 0.6506(2) 0.07278(17) 0.0286(8) Uani 1 1 d . . .
N33 N 0.9262(3) 0.5512(2) 0.15990(17) 0.0311(9) Uani 1 1 d . . .
N41 N 1.1204(2) 0.8116(2) 0.33256(17) 0.0282(8) Uani 1 1 d . . .
N42 N 1.0238(3) 0.7601(2) 0.42573(17) 0.0285(8) Uani 1 1 d . . .
N43 N 0.8647(3) 0.6693(2) 0.37173(17) 0.0305(9) Uani 1 1 d . . .
C41 C 0.8962(3) 0.8696(3) 0.1712(2) 0.0331(11) Uani 1 1 d . . .
H41A H 0.9069 0.8696 0.2157 0.040 Uiso 1 1 calc R . .
C42 C 0.8809(3) 0.9434(3) 0.1457(2) 0.0385(12) Uani 1 1 d . . .
H42A H 0.8804 0.9922 0.1725 0.046 Uiso 1 1 calc R . .
C43 C 0.8662(3) 0.9448(3) 0.0796(3) 0.0406(12) Uani 1 1 d . . .
H43A H 0.8567 0.9948 0.0615 0.049 Uiso 1 1 calc R . .
C44 C 0.8657(3) 0.8707(3) 0.0406(2) 0.0395(12) Uani 1 1 d . . .
H44A H 0.8560 0.8704 -0.0039 0.047 Uiso 1 1 calc R . .
C45 C 0.8799(3) 0.7969(3) 0.0693(2) 0.0309(10) Uani 1 1 d . . .
C46 C 0.8751(3) 0.7133(3) 0.0341(2) 0.0310(10) Uani 1 1 d . . .
C47 C 0.8581(3) 0.6937(3) -0.0316(2) 0.0383(12) Uani 1 1 d . . .
H47A H 0.8484 0.7360 -0.0588 0.046 Uiso 1 1 calc R . .
C48 C 0.8557(3) 0.6116(4) -0.0562(2) 0.0429(13) Uani 1 1 d . . .
H48A H 0.8441 0.5979 -0.1004 0.051 Uiso 1 1 calc R . .
C49 C 0.8703(3) 0.5482(3) -0.0159(2) 0.0396(12) Uani 1 1 d . . .
H49A H 0.8674 0.4920 -0.0327 0.047 Uiso 1 1 calc R . .
C50 C 0.8892(3) 0.5700(3) 0.0490(2) 0.0312(11) Uani 1 1 d . . .
C51 C 0.9104(3) 0.5125(3) 0.0991(2) 0.0310(10) Uani 1 1 d . . .
C52 C 0.9134(3) 0.4273(3) 0.0872(2) 0.0390(12) Uani 1 1 d . . .
H52A H 0.9034 0.4018 0.0453 0.047 Uiso 1 1 calc R . .
C53 C 0.9316(4) 0.3797(3) 0.1381(3) 0.0454(13) Uani 1 1 d . . .
H53A H 0.9331 0.3217 0.1307 0.054 Uiso 1 1 calc R . .
C54 C 0.9475(4) 0.4182(3) 0.1996(3) 0.0431(12) Uani 1 1 d . . .
H54A H 0.9597 0.3868 0.2343 0.052 Uiso 1 1 calc R . .
C55 C 0.9449(3) 0.5046(3) 0.2092(2) 0.0346(11) Uani 1 1 d . . .
H55A H 0.9564 0.5312 0.2508 0.041 Uiso 1 1 calc R . .
C56 C 0.6983(3) 0.6612(3) 0.1512(2) 0.0365(11) Uani 1 1 d . . .
C57 C 0.6111(4) 0.6499(4) 0.1902(3) 0.0589(16) Uani 1 1 d . . .
C58 C 1.1078(3) 0.7104(3) 0.0954(2) 0.0377(12) Uani 1 1 d . . .
C59 C 1.1697(5) 0.7922(5) 0.0702(4) 0.076(2) Uani 1 1 d . . .
C61 C 1.1619(3) 0.8378(3) 0.2802(2) 0.0332(11) Uani 1 1 d . . .
H61A H 1.1290 0.8220 0.2397 0.040 Uiso 1 1 calc R . .
C62 C 1.2535(3) 0.8885(3) 0.2857(2) 0.0428(12) Uani 1 1 d . . .
H62A H 1.2818 0.9060 0.2491 0.051 Uiso 1 1 calc R . .
C63 C 1.3019(3) 0.9124(3) 0.3458(3) 0.0443(13) Uani 1 1 d . . .
H63A H 1.3630 0.9465 0.3500 0.053 Uiso 1 1 calc R . .
C64 C 1.2592(3) 0.8854(3) 0.4000(2) 0.0383(12) Uani 1 1 d . . .
H64A H 1.2915 0.9002 0.4408 0.046 Uiso 1 1 calc R . .
C65 C 1.1677(3) 0.8359(3) 0.3923(2) 0.0289(10) Uani 1 1 d . . .
C66 C 1.1112(3) 0.8062(3) 0.4449(2) 0.0305(10) Uani 1 1 d . . .
C67 C 1.1416(4) 0.8222(3) 0.5105(2) 0.0397(12) Uani 1 1 d . . .
H67A H 1.2023 0.8539 0.5246 0.048 Uiso 1 1 calc R . .
C68 C 1.0797(4) 0.7900(3) 0.5535(2) 0.0459(13) Uani 1 1 d . . .
H68A H 1.0981 0.8010 0.5974 0.055 Uiso 1 1 calc R . .
C69 C 0.9903(4) 0.7413(3) 0.5328(2) 0.0397(12) Uani 1 1 d . . .
H69A H 0.9493 0.7183 0.5622 0.048 Uiso 1 1 calc R . .
C70 C 0.9633(3) 0.7278(3) 0.4677(2) 0.0330(11) Uani 1 1 d . . .
C71 C 0.8711(3) 0.6768(3) 0.4372(2) 0.0297(10) Uani 1 1 d . . .
C72 C 0.7969(3) 0.6397(3) 0.4697(2) 0.0375(11) Uani 1 1 d . . .
H72A H 0.8020 0.6458 0.5144 0.045 Uiso 1 1 calc R . .
C73 C 0.7144(4) 0.5929(3) 0.4355(3) 0.0433(13) Uani 1 1 d . . .
H73A H 0.6635 0.5671 0.4569 0.052 Uiso 1 1 calc R . .
C74 C 0.7084(4) 0.5851(4) 0.3694(3) 0.0457(13) Uani 1 1 d . . .
H74A H 0.6537 0.5536 0.3456 0.055 Uiso 1 1 calc R . .
C75 C 0.7843(3) 0.6245(3) 0.3391(2) 0.0361(11) Uani 1 1 d . . .
H75A H 0.7797 0.6198 0.2944 0.043 Uiso 1 1 calc R . .
C76 C 0.8799(5) 0.8846(4) 0.3606(3) 0.0679(19) Uani 1 1 d . . .
C77 C 0.8556(5) 0.9674(4) 0.3424(3) 0.0578(16) Uani 1 1 d . . .
C78 C 1.1040(4) 0.5983(3) 0.3784(2) 0.0341(11) Uani 1 1 d . . .
C79 C 1.0790(5) 0.5060(5) 0.3972(3) 0.069(2) Uani 1 1 d . . .
C101 C 0.1318(7) 0.2863(6) 0.2909(4) 0.109(3) Uani 1 1 d . . .
Cl1 Cl 0.0212(2) 0.23831(16) 0.28832(13) 0.1163(8) Uani 1 1 d . . .
Cl2A Cl 0.1880(3) 0.2901(4) 0.2303(2) 0.116(2) Uani 0.691(11) 1 d P . .
Cl2B Cl 0.1897(8) 0.3668(12) 0.2379(6) 0.150(6) Uani 0.309(11) 1 d P . .
C102 C 0.6599(6) 0.3506(6) 0.0436(6) 0.133(4) Uani 1 1 d . . .
H10A H 0.6343 0.2984 0.0636 0.160 Uiso 1 1 calc R . .
H10B H 0.7247 0.3488 0.0358 0.160 Uiso 1 1 calc R . .
Cl3 Cl 0.5948(2) 0.34899(19) -0.02961(14) 0.1308(9) Uani 1 1 d . . .
Cl4 Cl 0.66264(18) 0.4355(3) 0.0959(3) 0.245(3) Uani 1 1 d . . .
C103 C 0.2258(6) 0.6302(5) 0.2425(4) 0.099(3) Uani 1 1 d . . .
Cl5A Cl 0.2031(3) 0.5188(3) 0.2300(4) 0.092(2) Uani 0.614(17) 1 d P . .
Cl5B Cl 0.2301(17) 0.5632(18) 0.1843(12) 0.265(16) Uani 0.386(17) 1 d P . .
Cl6A Cl 0.3172(9) 0.6808(5) 0.2100(8) 0.146(6) Uani 0.460(16) 1 d P . .
Cl6B Cl 0.3585(6) 0.6808(5) 0.2581(7) 0.191(4) Uani 0.540(16) 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'
F F 0.0171 0.0103 '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'
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 Mn1 N12 176.75(14) . . ?
O1 Mn1 N11 101.44(14) . . ?
N12 Mn1 N11 78.18(15) . . ?
O1 Mn1 N13 103.00(14) . . ?
N12 Mn1 N13 77.58(16) . . ?
N11 Mn1 N13 155.39(15) . . ?
O1 Mn1 O13 91.82(13) . . ?
N12 Mn1 O13 91.41(14) . . ?
N11 Mn1 O13 90.75(14) . . ?
N13 Mn1 O13 85.67(13) . . ?
O1 Mn1 O11 92.21(13) . . ?
N12 Mn1 O11 84.66(14) . . ?
N11 Mn1 O11 97.42(13) . . ?
N13 Mn1 O11 84.50(13) . . ?
O13 Mn1 O11 169.99(13) . . ?
O1 Mn2 N22 178.77(14) . . ?
O1 Mn2 N21 101.04(14) . . ?
N22 Mn2 N21 78.43(15) . . ?
O1 Mn2 N23 102.90(14) . . ?
N22 Mn2 N23 77.61(15) . . ?
N21 Mn2 N23 155.99(14) . . ?
O1 Mn2 O21 93.35(13) . . ?
N22 Mn2 O21 85.50(13) . . ?
N21 Mn2 O21 84.65(14) . . ?
N23 Mn2 O21 91.99(13) . . ?
O1 Mn2 O23 93.42(12) . . ?
N22 Mn2 O23 87.72(13) . . ?
N21 Mn2 O23 93.48(13) . . ?
N23 Mn2 O23 87.07(13) . . ?
O21 Mn2 O23 173.20(12) . . ?
Mn1 O1 Mn2 178.00(18) . . ?
C16 O11 Mn1 127.2(3) . . ?
C18 O13 Mn1 130.8(3) . . ?
C36 O21 Mn2 132.0(3) . . ?
C38 O23 Mn2 128.0(3) . . ?
C1 N11 C5 119.1(4) . . ?
C1 N11 Mn1 126.1(3) . . ?
C5 N11 Mn1 114.8(3) . . ?
C10 N12 C6 121.9(4) . . ?
C10 N12 Mn1 119.1(3) . . ?
C6 N12 Mn1 118.7(3) . . ?
C15 N13 C11 119.3(4) . . ?
C15 N13 Mn1 125.9(3) . . ?
C11 N13 Mn1 114.8(3) . . ?
C21 N21 C25 119.2(4) . . ?
C21 N21 Mn2 125.9(3) . . ?
C25 N21 Mn2 115.0(3) . . ?
C26 N22 C30 121.4(4) . . ?
C26 N22 Mn2 119.2(3) . . ?
C30 N22 Mn2 119.4(3) . . ?
C35 N23 C31 118.9(4) . . ?
C35 N23 Mn2 125.8(3) . . ?
C31 N23 Mn2 115.3(3) . . ?
N11 C1 C2 122.4(5) . . ?
C1 C2 C3 119.0(5) . . ?
C2 C3 C4 119.4(5) . . ?
C3 C4 C5 118.7(5) . . ?
N11 C5 C4 121.4(5) . . ?
N11 C5 C6 114.5(4) . . ?
C4 C5 C6 124.1(4) . . ?
N12 C6 C7 119.5(5) . . ?
N12 C6 C5 113.7(4) . . ?
C7 C6 C5 126.7(5) . . ?
C8 C7 C6 118.1(5) . . ?
C7 C8 C9 122.4(5) . . ?
C8 C9 C10 117.3(5) . . ?
N12 C10 C9 120.7(5) . . ?
N12 C10 C11 113.8(4) . . ?
C9 C10 C11 125.5(5) . . ?
N13 C11 C12 121.7(5) . . ?
N13 C11 C10 114.0(4) . . ?
C12 C11 C10 124.3(5) . . ?
C11 C12 C13 119.2(5) . . ?
C14 C13 C12 118.8(5) . . ?
C13 C14 C15 119.2(5) . . ?
N13 C15 C14 121.6(5) . . ?
O12 C16 O11 129.7(5) . . ?
O12 C16 C17 114.9(4) . . ?
O11 C16 C17 115.5(5) . . ?
F11 C17 F12 106.6(6) . . ?
F11 C17 F13 105.9(6) . . ?
F12 C17 F13 102.9(5) . . ?
F11 C17 C16 116.6(4) . . ?
F12 C17 C16 112.7(5) . . ?
F13 C17 C16 111.1(5) . . ?
O14 C18 O13 128.5(6) . . ?
O14 C18 C19 117.0(6) . . ?
O13 C18 C19 114.5(6) . . ?
F14 C19 F16 108.4(11) . . ?
F14 C19 F15 103.6(8) . . ?
F16 C19 F15 104.5(7) . . ?
F14 C19 C18 110.5(7) . . ?
F16 C19 C18 113.7(6) . . ?
F15 C19 C18 115.5(8) . . ?
N21 C21 C22 121.0(5) . . ?
C23 C22 C21 119.5(6) . . ?
C22 C23 C24 119.9(5) . . ?
C23 C24 C25 118.2(5) . . ?
N21 C25 C24 122.2(5) . . ?
N21 C25 C26 114.1(4) . . ?
C24 C25 C26 123.7(4) . . ?
N22 C26 C27 120.9(5) . . ?
N22 C26 C25 113.2(4) . . ?
C27 C26 C25 125.9(5) . . ?
C28 C27 C26 118.7(5) . . ?
C27 C28 C29 120.7(5) . . ?
C30 C29 C28 118.8(5) . . ?
N22 C30 C29 119.5(5) . . ?
N22 C30 C31 113.6(4) . . ?
C29 C30 C31 126.9(5) . . ?
N23 C31 C32 122.0(5) . . ?
N23 C31 C30 114.1(4) . . ?
C32 C31 C30 123.9(5) . . ?
C31 C32 C33 118.5(5) . . ?
C34 C33 C32 119.9(5) . . ?
C33 C34 C35 118.6(5) . . ?
N23 C35 C34 122.0(5) . . ?
O22 C36 O21 130.0(5) . . ?
O22 C36 C37 115.9(5) . . ?
O21 C36 C37 114.0(5) . . ?
F23 C37 F21 108.3(6) . . ?
F23 C37 F22 105.5(7) . . ?
F21 C37 F22 100.8(6) . . ?
F23 C37 C36 114.6(6) . . ?
F21 C37 C36 111.4(6) . . ?
F22 C37 C36 115.0(5) . . ?
O24 C38 O23 130.5(4) . . ?
O24 C38 C39 115.8(4) . . ?
O23 C38 C39 113.6(4) . . ?
F26 C39 F25 107.2(4) . . ?
F26 C39 F24 106.5(4) . . ?
F25 C39 F24 104.8(4) . . ?
F26 C39 C38 113.3(4) . . ?
F25 C39 C38 112.4(4) . . ?
F24 C39 C38 112.2(4) . . ?
O2 Mn3 N32 177.47(14) . . ?
O2 Mn3 N31 102.02(14) . . ?
N32 Mn3 N31 78.38(15) . . ?
O2 Mn3 N33 101.40(14) . . ?
N32 Mn3 N33 78.27(15) . . ?
N31 Mn3 N33 156.56(14) . . ?
O2 Mn3 O31 91.82(12) . . ?
N32 Mn3 O31 90.68(13) . . ?
N31 Mn3 O31 89.60(13) . . ?
N33 Mn3 O31 88.71(13) . . ?
O2 Mn3 O33 92.27(12) . . ?
N32 Mn3 O33 85.26(13) . . ?
N31 Mn3 O33 85.16(14) . . ?
N33 Mn3 O33 94.88(14) . . ?
O31 Mn3 O33 173.93(12) . . ?
O2 Mn4 N42 177.66(14) . . ?
O2 Mn4 N41 101.89(14) . . ?
N42 Mn4 N41 78.14(15) . . ?
O2 Mn4 N43 101.89(14) . . ?
N42 Mn4 N43 78.07(15) . . ?
N41 Mn4 N43 156.21(14) . . ?
O2 Mn4 O41 92.22(13) . . ?
N42 Mn4 O41 90.12(13) . . ?
N41 Mn4 O41 86.46(14) . . ?
N43 Mn4 O41 93.37(14) . . ?
O2 Mn4 O43 92.25(13) . . ?
N42 Mn4 O43 85.40(13) . . ?
N41 Mn4 O43 92.59(14) . . ?
N43 Mn4 O43 85.74(14) . . ?
O41 Mn4 O43 175.52(12) . . ?
Mn4 O2 Mn3 178.84(19) . . ?
C56 O31 Mn3 130.4(3) . . ?
C58 O33 Mn3 131.2(3) . . ?
C76 O41 Mn4 133.8(4) . . ?
C76 O42A O42B 52.4(7) . . ?
C76 O42B O42A 60.0(8) . . ?
C78 O43 Mn4 134.1(3) . . ?
C41 N31 C45 118.7(4) . . ?
C41 N31 Mn3 126.4(3) . . ?
C45 N31 Mn3 115.0(3) . . ?
C50 N32 C46 122.0(4) . . ?
C50 N32 Mn3 119.4(3) . . ?
C46 N32 Mn3 118.6(3) . . ?
C55 N33 C51 119.1(4) . . ?
C55 N33 Mn3 126.1(3) . . ?
C51 N33 Mn3 114.9(3) . . ?
C61 N41 C65 119.8(4) . . ?
C61 N41 Mn4 125.2(3) . . ?
C65 N41 Mn4 115.0(3) . . ?
C66 N42 C70 122.2(4) . . ?
C66 N42 Mn4 118.7(3) . . ?
C70 N42 Mn4 119.1(3) . . ?
C75 N43 C71 118.9(4) . . ?
C75 N43 Mn4 126.2(3) . . ?
C71 N43 Mn4 114.8(3) . . ?
N31 C41 C42 122.5(4) . . ?
C41 C42 C43 119.3(5) . . ?
C42 C43 C44 119.3(5) . . ?
C43 C44 C45 118.9(4) . . ?
N31 C45 C44 121.2(4) . . ?
N31 C45 C46 114.3(4) . . ?
C44 C45 C46 124.4(4) . . ?
N32 C46 C47 119.2(4) . . ?
N32 C46 C45 113.6(4) . . ?
C47 C46 C45 127.2(4) . . ?
C48 C47 C46 119.2(5) . . ?
C47 C48 C49 120.7(4) . . ?
C50 C49 C48 118.7(5) . . ?
N32 C50 C49 120.0(4) . . ?
N32 C50 C51 113.3(4) . . ?
C49 C50 C51 126.6(4) . . ?
N33 C51 C52 121.3(4) . . ?
N33 C51 C50 114.1(4) . . ?
C52 C51 C50 124.6(4) . . ?
C51 C52 C53 119.2(4) . . ?
C54 C53 C52 119.9(5) . . ?
C53 C54 C55 118.8(5) . . ?
N33 C55 C54 121.7(4) . . ?
O32 C56 O31 130.4(5) . . ?
O32 C56 C57 116.3(5) . . ?
O31 C56 C57 113.2(4) . . ?
F31 C57 F32 107.7(6) . . ?
F31 C57 F33 106.2(6) . . ?
F32 C57 F33 105.2(5) . . ?
F31 C57 C56 112.2(5) . . ?
F32 C57 C56 112.7(5) . . ?
F33 C57 C56 112.3(5) . . ?
O34 C58 O33 129.9(5) . . ?
O34 C58 C59 116.5(5) . . ?
O33 C58 C59 113.4(5) . . ?
F34 C59 F35 109.8(6) . . ?
F34 C59 F36 107.1(8) . . ?
F35 C59 F36 106.4(7) . . ?
F34 C59 C58 114.2(6) . . ?
F35 C59 C58 111.6(6) . . ?
F36 C59 C58 107.2(5) . . ?
N41 C61 C62 120.9(4) . . ?
C63 C62 C61 119.5(5) . . ?
C62 C63 C64 119.7(5) . . ?
C65 C64 C63 118.8(4) . . ?
N41 C65 C64 121.3(4) . . ?
N41 C65 C66 113.5(4) . . ?
C64 C65 C66 125.3(4) . . ?
N42 C66 C67 119.8(4) . . ?
N42 C66 C65 114.6(4) . . ?
C67 C66 C65 125.6(4) . . ?
C68 C67 C66 118.2(5) . . ?
C67 C68 C69 121.2(4) . . ?
C70 C69 C68 118.5(5) . . ?
N42 C70 C69 120.1(4) . . ?
N42 C70 C71 114.1(4) . . ?
C69 C70 C71 125.7(5) . . ?
N43 C71 C72 121.2(4) . . ?
N43 C71 C70 113.8(4) . . ?
C72 C71 C70 125.0(4) . . ?
C71 C72 C73 119.4(5) . . ?
C74 C73 C72 119.2(5) . . ?
C75 C74 C73 119.1(5) . . ?
N43 C75 C74 122.2(5) . . ?
O41 C76 O42B 124.4(7) . . ?
O41 C76 O42A 113.4(8) . . ?
O42B C76 O42A 67.6(8) . . ?
O41 C76 C77 118.8(6) . . ?
O42B C76 C77 112.8(6) . . ?
O42A C76 C77 106.3(8) . . ?
F42 C77 F43 111.8(6) . . ?
F42 C77 F41 99.1(6) . . ?
F43 C77 F41 100.2(6) . . ?
F42 C77 C76 118.6(6) . . ?
F43 C77 C76 117.0(5) . . ?
F41 C77 C76 106.3(6) . . ?
O44 C78 O43 130.2(5) . . ?
O44 C78 C79 116.8(4) . . ?
O43 C78 C79 113.0(5) . . ?
F44 C79 F46 111.8(8) . . ?
F44 C79 F45 95.4(8) . . ?
F46 C79 F45 99.1(8) . . ?
F44 C79 C78 116.4(6) . . ?
F46 C79 C78 119.9(5) . . ?
F45 C79 C78 109.5(7) . . ?
Cl2A C101 Cl1 122.5(6) . . ?
Cl2A C101 Cl2B 40.4(5) . . ?
Cl1 C101 Cl2B 129.0(6) . . ?
Cl2B Cl2A C101 83.2(6) . . ?
Cl2A Cl2B C101 56.4(7) . . ?
Cl2A Cl2B Cl5A 167.7(8) . . ?
C101 Cl2B Cl5A 135.4(8) . . ?
Cl4 C102 Cl3 116.1(6) . . ?
Cl5B C103 Cl6A 79.0(15) . . ?
Cl5B C103 Cl5A 44.5(13) . . ?
Cl6A C103 Cl5A 115.1(5) . . ?
Cl5B C103 Cl6B 98.5(12) . . ?
Cl6A C103 Cl6B 35.9(5) . . ?
Cl5A C103 Cl6B 112.9(5) . . ?
Cl5B Cl5A C103 61.4(6) . . ?
Cl5B Cl5A Cl2B 128.4(8) . . ?
C103 Cl5A Cl2B 166.5(6) . . ?
Cl5A Cl5B C103 74.0(13) . . ?
Cl5A Cl5B Cl6A 116.1(8) . . ?
C103 Cl5B Cl6A 51.4(7) . . ?
Cl6B Cl6A C103 86.2(8) . . ?
Cl6B Cl6A Cl5B 110.8(11) . . ?
C103 Cl6A Cl5B 49.5(9) . . ?
Cl6A Cl6B C103 57.9(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
Mn1 O1 1.751(3) . ?
Mn1 N12 1.993(4) . ?
Mn1 N11 2.087(4) . ?
Mn1 N13 2.108(4) . ?
Mn1 O13 2.175(3) . ?
Mn1 O11 2.178(3) . ?
Mn2 O1 1.754(3) . ?
Mn2 N22 1.990(4) . ?
Mn2 N21 2.090(4) . ?
Mn2 N23 2.104(4) . ?
Mn2 O21 2.163(3) . ?
Mn2 O23 2.174(3) . ?
F11 C17 1.247(7) . ?
F12 C17 1.287(7) . ?
F13 C17 1.290(7) . ?
F14 C19 1.254(10) . ?
F15 C19 1.299(9) . ?
F16 C19 1.275(9) . ?
F21 C37 1.293(7) . ?
F22 C37 1.297(8) . ?
F23 C37 1.265(7) . ?
F24 C39 1.341(5) . ?
F25 C39 1.332(6) . ?
F26 C39 1.330(5) . ?
O11 C16 1.256(5) . ?
O12 C16 1.223(6) . ?
O13 C18 1.244(6) . ?
O14 C18 1.228(7) . ?
O21 C36 1.250(6) . ?
O22 C36 1.221(6) . ?
O23 C38 1.262(5) . ?
O24 C38 1.223(5) . ?
N11 C1 1.331(6) . ?
N11 C5 1.360(6) . ?
N12 C10 1.339(6) . ?
N12 C6 1.354(6) . ?
N13 C15 1.345(6) . ?
N13 C11 1.350(6) . ?
N21 C21 1.327(6) . ?
N21 C25 1.354(5) . ?
N22 C26 1.347(6) . ?
N22 C30 1.354(6) . ?
N23 C35 1.341(6) . ?
N23 C31 1.351(6) . ?
C1 C2 1.377(7) . ?
C2 C3 1.382(7) . ?
C3 C4 1.386(7) . ?
C4 C5 1.388(7) . ?
C5 C6 1.466(7) . ?
C6 C7 1.394(6) . ?
C7 C8 1.369(7) . ?
C8 C9 1.377(8) . ?
C9 C10 1.391(6) . ?
C10 C11 1.482(7) . ?
C11 C12 1.371(7) . ?
C12 C13 1.397(8) . ?
C13 C14 1.379(8) . ?
C14 C15 1.384(7) . ?
C16 C17 1.537(7) . ?
C18 C19 1.522(10) . ?
C21 C22 1.397(7) . ?
C22 C23 1.366(8) . ?
C23 C24 1.370(8) . ?
C24 C25 1.384(7) . ?
C25 C26 1.497(7) . ?
C26 C27 1.371(6) . ?
C27 C28 1.368(8) . ?
C28 C29 1.391(7) . ?
C29 C30 1.384(6) . ?
C30 C31 1.472(7) . ?
C31 C32 1.372(7) . ?
C32 C33 1.392(7) . ?
C33 C34 1.370(8) . ?
C34 C35 1.384(7) . ?
C36 C37 1.524(8) . ?
C38 C39 1.532(6) . ?
Mn3 O2 1.753(3) . ?
Mn3 N32 1.988(3) . ?
Mn3 N31 2.075(4) . ?
Mn3 N33 2.084(4) . ?
Mn3 O31 2.172(3) . ?
Mn3 O33 2.202(3) . ?
Mn4 O2 1.751(3) . ?
Mn4 N42 1.992(3) . ?
Mn4 N41 2.085(4) . ?
Mn4 N43 2.098(4) . ?
Mn4 O41 2.159(3) . ?
Mn4 O43 2.174(3) . ?
F31 C57 1.276(7) . ?
F32 C57 1.325(6) . ?
F33 C57 1.331(7) . ?
F34 C59 1.258(7) . ?
F35 C59 1.301(8) . ?
F36 C59 1.392(9) . ?
F41 C77 1.359(8) . ?
F42 C77 1.254(7) . ?
F43 C77 1.291(7) . ?
F44 C79 1.209(7) . ?
F45 C79 1.282(10) . ?
F46 C79 1.244(7) . ?
O31 C56 1.261(5) . ?
O32 C56 1.213(6) . ?
O33 C58 1.255(6) . ?
O34 C58 1.211(6) . ?
O41 C76 1.209(6) . ?
O42A C76 1.424(17) . ?
O42A O42B 1.520(16) . ?
O42B C76 1.302(9) . ?
O43 C78 1.262(5) . ?
O44 C78 1.209(6) . ?
N31 C41 1.349(5) . ?
N31 C45 1.363(5) . ?
N32 C50 1.341(6) . ?
N32 C46 1.360(6) . ?
N33 C55 1.346(6) . ?
N33 C51 1.359(5) . ?
N41 C61 1.341(6) . ?
N41 C65 1.365(5) . ?
N42 C66 1.338(5) . ?
N42 C70 1.342(6) . ?
N43 C75 1.338(5) . ?
N43 C71 1.361(5) . ?
C41 C42 1.367(6) . ?
C42 C43 1.383(7) . ?
C43 C44 1.389(7) . ?
C44 C45 1.391(6) . ?
C45 C46 1.463(6) . ?
C46 C47 1.381(6) . ?
C47 C48 1.365(7) . ?
C48 C49 1.387(7) . ?
C49 C50 1.372(6) . ?
C50 C51 1.484(7) . ?
C51 C52 1.371(6) . ?
C52 C53 1.381(7) . ?
C53 C54 1.372(7) . ?
C54 C55 1.381(7) . ?
C56 C57 1.545(8) . ?
C58 C59 1.566(9) . ?
C61 C62 1.393(6) . ?
C62 C63 1.378(7) . ?
C63 C64 1.385(7) . ?
C64 C65 1.384(6) . ?
C65 C66 1.470(7) . ?
C66 C67 1.397(6) . ?
C67 C68 1.371(7) . ?
C68 C69 1.381(7) . ?
C69 C70 1.377(6) . ?
C70 C71 1.479(6) . ?
C71 C72 1.369(7) . ?
C72 C73 1.384(7) . ?
C73 C74 1.373(7) . ?
C74 C75 1.372(7) . ?
C76 C77 1.490(8) . ?
C78 C79 1.521(8) . ?
C101 Cl2A 1.562(10) . ?
C101 Cl1 1.618(10) . ?
C101 Cl2B 1.861(16) . ?
Cl2A Cl2B 1.214(15) . ?
Cl2B Cl5A 2.397(19) . ?
C102 Cl4 1.676(9) . ?
C102 Cl3 1.724(10) . ?
C103 Cl5B 1.581(14) . ?
C103 Cl6A 1.624(9) . ?
C103 Cl5A 1.731(9) . ?
C103 Cl6B 1.913(12) . ?
Cl5A Cl5B 1.26(4) . ?
Cl5B Cl6A 2.04(3) . ?
Cl6A Cl6B 1.124(10) . ?
