#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/7000001.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_7000001
_journal_name_full               'Dalton Trans.'
_journal_year                    2005
_publ_section_title
;
Electronic interactions in oligoferrocenes with
cationic, neutral and anionic four-coordinate boron bridges.
;
loop_
_publ_author_name
'Matthias Wagner'
'Jan W. Bats'
'Michael Bolte'
'Julia B. Heilmann'
'Matthias Scheibitz'
'Rainer F. Winter'
_chemical_formula_sum            'C39 H58 B Cl2 Fe2 Li O8'
_chemical_formula_weight         855.20
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   33.7681(17)
_cell_length_b                   25.2931(11)
_cell_length_c                   22.5567(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.115(3)
_cell_angle_gamma                90.00
_cell_volume                     16317.7(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    57254
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      27.4
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7200
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6743
_exptl_absorpt_correction_T_max  0.7949
_exptl_absorpt_process_details   'MULABS (Spek, 1990; Blessing, 1995)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            110409
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.56
_reflns_number_total             18539
_reflns_number_gt                11675
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18539
_refine_ls_number_parameters     955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0536
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_restrained_S_all      0.885
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
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
Fe1 Fe 0.752112(9) 0.516602(10) 0.111919(15) 0.01848(6) Uani 1 1 d . . .
Fe2 Fe 0.980488(9) 0.505377(11) 0.357924(15) 0.02270(6) Uani 1 1 d . . .
B1 B 0.86674(7) 0.49170(8) 0.22545(11) 0.0211(5) Uani 1 1 d . . .
C1' C 0.87446(7) 0.46391(7) 0.16692(11) 0.0257(5) Uani 1 1 d . . .
H1'A H 0.8795 0.4913 0.1409 0.039 Uiso 1 1 calc R . .
H1'B H 0.8467 0.4432 0.1345 0.039 Uiso 1 1 calc R . .
H1'C H 0.9018 0.4406 0.1903 0.039 Uiso 1 1 calc R . .
C1" C 0.85827(7) 0.44700(7) 0.27042(12) 0.0264(5) Uani 1 1 d . . .
H1"A H 0.8538 0.4646 0.3052 0.040 Uiso 1 1 calc R . .
H1"B H 0.8855 0.4236 0.2943 0.040 Uiso 1 1 calc R . .
H1"C H 0.8304 0.4262 0.2386 0.040 Uiso 1 1 calc R . .
C21 C 0.82249(6) 0.53273(7) 0.18695(10) 0.0187(4) Uani 1 1 d . . .
C22 C 0.79188(7) 0.54923(7) 0.20985(11) 0.0210(4) Uani 1 1 d . . .
H22 H 0.7936 0.5371 0.2510 0.025 Uiso 1 1 calc R . .
C23 C 0.75859(7) 0.58645(7) 0.16179(11) 0.0231(5) Uani 1 1 d . . .
H23 H 0.7349 0.6034 0.1656 0.028 Uiso 1 1 calc R . .
C24 C 0.76720(7) 0.59365(7) 0.10724(11) 0.0237(5) Uani 1 1 d . . .
H24 H 0.7503 0.6161 0.0677 0.028 Uiso 1 1 calc R . .
C25 C 0.80611(6) 0.56077(7) 0.12278(10) 0.0203(4) Uani 1 1 d . . .
H25 H 0.8192 0.5579 0.0946 0.024 Uiso 1 1 calc R . .
C31 C 0.74988(7) 0.43703(7) 0.09847(11) 0.0237(5) Uani 1 1 d . . .
H31 H 0.7755 0.4134 0.1227 0.028 Uiso 1 1 calc R . .
C32 C 0.71855(7) 0.45237(7) 0.12038(11) 0.0238(5) Uani 1 1 d . . .
H32 H 0.7198 0.4411 0.1615 0.029 Uiso 1 1 calc R . .
C33 C 0.68532(6) 0.48775(7) 0.06867(10) 0.0236(4) Uani 1 1 d . . .
H33 H 0.6602 0.5042 0.0692 0.028 Uiso 1 1 calc R . .
C34 C 0.69597(6) 0.49440(7) 0.01624(10) 0.0229(4) Uani 1 1 d . . .
H34 H 0.6793 0.5160 -0.0242 0.027 Uiso 1 1 calc R . .
C35 C 0.73598(7) 0.46308(7) 0.03475(11) 0.0235(4) Uani 1 1 d . . .
H35 H 0.7507 0.4602 0.0089 0.028 Uiso 1 1 calc R . .
C11 C 0.91239(6) 0.52780(7) 0.27928(10) 0.0204(4) Uani 1 1 d . . .
C12 C 0.92509(7) 0.54695(7) 0.34695(11) 0.0250(5) Uani 1 1 d . . .
H12 H 0.9086 0.5391 0.3693 0.030 Uiso 1 1 calc R . .
C13 C 0.96586(7) 0.57938(8) 0.37616(12) 0.0296(5) Uani 1 1 d . . .
H13 H 0.9810 0.5965 0.4204 0.035 Uiso 1 1 calc R . .
C14 C 0.97942(7) 0.58119(7) 0.32635(12) 0.0278(5) Uani 1 1 d . . .
H14 H 1.0054 0.6000 0.3312 0.033 Uiso 1 1 calc R . .
C15 C 0.94721(7) 0.54994(7) 0.26796(11) 0.0218(4) Uani 1 1 d . . .
H15 H 0.9484 0.5444 0.2273 0.026 Uiso 1 1 calc R . .
C1 C 0.98392(7) 0.42577(8) 0.34877(12) 0.0302(5) Uani 1 1 d . . .
H1 H 0.9606 0.4045 0.3120 0.036 Uiso 1 1 calc R . .
C2 C 0.98664(8) 0.43821(8) 0.41209(12) 0.0325(5) Uani 1 1 d . . .
H2 H 0.9656 0.4267 0.4252 0.039 Uiso 1 1 calc R . .
C3 C 1.02652(8) 0.47102(9) 0.45265(12) 0.0346(5) Uani 1 1 d . . .
H3 H 1.0368 0.4853 0.4975 0.042 Uiso 1 1 calc R . .
C4 C 1.04819(7) 0.47853(8) 0.41374(12) 0.0311(5) Uani 1 1 d . . .
H4 H 1.0755 0.4988 0.4282 0.037 Uiso 1 1 calc R . .
C5 C 1.02197(7) 0.45055(8) 0.34962(12) 0.0285(5) Uani 1 1 d . . .
H5 H 1.0287 0.4487 0.3137 0.034 Uiso 1 1 calc R . .
Fe1A Fe 0.492945(9) 0.492580(10) 0.867826(15) 0.01943(6) Uani 1 1 d . . .
Fe2A Fe 0.260865(9) 0.494568(10) 0.647922(14) 0.01889(6) Uani 1 1 d . . .
B1A B 0.37715(8) 0.52054(8) 0.76343(12) 0.0201(4) Uani 1 1 d . . .
C1'A C 0.37437(7) 0.55251(7) 0.82413(11) 0.0258(5) Uani 1 1 d . . .
H1'D H 0.4014 0.5761 0.8492 0.039 Uiso 1 1 calc R . .
H1'E H 0.3745 0.5272 0.8571 0.039 Uiso 1 1 calc R . .
H1'F H 0.3455 0.5734 0.8025 0.039 Uiso 1 1 calc R . .
C1"A C 0.38065(7) 0.56128(7) 0.70953(11) 0.0253(5) Uani 1 1 d . . .
H1"D H 0.3821 0.5409 0.6738 0.038 Uiso 1 1 calc R . .
H1"E H 0.4089 0.5830 0.7358 0.038 Uiso 1 1 calc R . .
H1"F H 0.3531 0.5843 0.6870 0.038 Uiso 1 1 calc R . .
C21A C 0.42141(6) 0.47968(7) 0.79783(10) 0.0183(4) Uani 1 1 d . . .
C22A C 0.43917(7) 0.44979(7) 0.86109(11) 0.0211(4) Uani 1 1 d . . .
H22A H 0.4280 0.4522 0.8918 0.025 Uiso 1 1 calc R . .
C23A C 0.47605(7) 0.41587(7) 0.87117(12) 0.0255(5) Uani 1 1 d . . .
H23A H 0.4936 0.3924 0.9093 0.031 Uiso 1 1 calc R . .
C24A C 0.48180(7) 0.42360(7) 0.81408(11) 0.0247(5) Uani 1 1 d . . .
H24A H 0.5038 0.4062 0.8067 0.030 Uiso 1 1 calc R . .
C25A C 0.44849(6) 0.46246(7) 0.76953(11) 0.0204(4) Uani 1 1 d . . .
H25A H 0.4448 0.4751 0.7272 0.024 Uiso 1 1 calc R . .
C31A C 0.49895(7) 0.57260(7) 0.88030(11) 0.0253(5) Uani 1 1 d . . .
H31A H 0.4745 0.5977 0.8565 0.030 Uiso 1 1 calc R . .
C32A C 0.51250(7) 0.54750(7) 0.94485(11) 0.0258(5) Uani 1 1 d . . .
H32A H 0.4984 0.5525 0.9713 0.031 Uiso 1 1 calc R . .
C33A C 0.55083(7) 0.51366(7) 0.96284(11) 0.0266(5) Uani 1 1 d . . .
H33A H 0.5671 0.4923 1.0037 0.032 Uiso 1 1 calc R . .
C34A C 0.56073(7) 0.51728(8) 0.90882(11) 0.0258(5) Uani 1 1 d . . .
H34A H 0.5847 0.4987 0.9074 0.031 Uiso 1 1 calc R . .
C35A C 0.52847(7) 0.55360(7) 0.85741(12) 0.0254(5) Uani 1 1 d . . .
H35A H 0.5269 0.5634 0.8155 0.031 Uiso 1 1 calc R . .
C11A C 0.33235(6) 0.48095(7) 0.72078(10) 0.0186(4) Uani 1 1 d . . .
C12A C 0.31651(6) 0.45654(7) 0.65434(10) 0.0188(4) Uani 1 1 d . . .
H12A H 0.3290 0.4634 0.6260 0.023 Uiso 1 1 calc R . .
C13A C 0.27948(7) 0.42052(7) 0.63698(11) 0.0210(4) Uani 1 1 d . . .
H13A H 0.2634 0.3995 0.5959 0.025 Uiso 1 1 calc R . .
C14A C 0.27095(7) 0.42171(7) 0.69211(11) 0.0213(4) Uani 1 1 d . . .
H14A H 0.2481 0.4017 0.6947 0.026 Uiso 1 1 calc R . .
C15A C 0.30314(7) 0.45854(7) 0.74300(11) 0.0199(4) Uani 1 1 d . . .
H15A H 0.3050 0.4670 0.7854 0.024 Uiso 1 1 calc R . .
C1A C 0.25399(7) 0.57451(7) 0.64194(12) 0.0274(5) Uani 1 1 d . . .
H1A H 0.2783 0.5993 0.6681 0.033 Uiso 1 1 calc R . .
C2A C 0.24077(7) 0.55331(7) 0.57541(12) 0.0269(5) Uani 1 1 d . . .
H2A H 0.2548 0.5614 0.5495 0.032 Uiso 1 1 calc R . .
C3A C 0.20296(7) 0.51789(8) 0.55469(11) 0.0270(5) Uani 1 1 d . . .
H3A H 0.1872 0.4982 0.5124 0.032 Uiso 1 1 calc R . .
C4A C 0.19283(7) 0.51708(8) 0.60825(11) 0.0266(5) Uani 1 1 d . . .
H4A H 0.1691 0.4967 0.6079 0.032 Uiso 1 1 calc R . .
C5A C 0.22427(7) 0.55189(7) 0.66238(12) 0.0258(5) Uani 1 1 d . . .
H5A H 0.2253 0.5589 0.7046 0.031 Uiso 1 1 calc R . .
Li1 Li 0.12695(13) 0.24814(14) 0.49232(19) 0.0305(9) Uani 1 1 d . . .
C51 C 0.02107(7) 0.29441(9) 0.40632(13) 0.0368(6) Uani 1 1 d . . .
H51A H 0.0269 0.3318 0.4002 0.044 Uiso 1 1 calc R . .
H51B H -0.0116 0.2911 0.3945 0.044 Uiso 1 1 calc R . .
C52 C 0.02895(7) 0.25926(8) 0.36012(12) 0.0328(5) Uani 1 1 d . . .
H52A H 0.0223 0.2222 0.3660 0.039 Uiso 1 1 calc R . .
H52B H 0.0071 0.2693 0.3106 0.039 Uiso 1 1 calc R . .
O52 O 0.07574(5) 0.26317(5) 0.37637(8) 0.0270(3) Uani 1 1 d . . .
C53 C 0.08316(7) 0.30745(8) 0.34450(11) 0.0273(5) Uani 1 1 d . . .
H53A H 0.0736 0.3405 0.3571 0.033 Uiso 1 1 calc R . .
H53B H 0.0646 0.3037 0.2929 0.033 Uiso 1 1 calc R . .
C54 C 0.13466(7) 0.30902(8) 0.37109(11) 0.0288(5) Uani 1 1 d . . .
H54A H 0.1432 0.2768 0.3555 0.035 Uiso 1 1 calc R . .
H54B H 0.1412 0.3400 0.3508 0.035 Uiso 1 1 calc R . .
O54 O 0.16254(5) 0.31218(5) 0.44521(8) 0.0276(3) Uani 1 1 d . . .
C55 C 0.16462(7) 0.36396(7) 0.47268(11) 0.0264(5) Uani 1 1 d . . .
H55A H 0.1345 0.3826 0.4430 0.032 Uiso 1 1 calc R . .
H55B H 0.1897 0.3850 0.4737 0.032 Uiso 1 1 calc R . .
C56 C 0.17448(7) 0.35711(7) 0.54497(11) 0.0261(5) Uani 1 1 d . . .
H56A H 0.2052 0.3396 0.5745 0.031 Uiso 1 1 calc R . .
H56B H 0.1761 0.3922 0.5655 0.031 Uiso 1 1 calc R . .
O56 O 0.13900(5) 0.32608(5) 0.54468(8) 0.0272(3) Uani 1 1 d . . .
C57 C 0.09974(8) 0.35624(8) 0.53230(14) 0.0375(6) Uani 1 1 d . . .
H57A H 0.0864 0.3762 0.4880 0.045 Uiso 1 1 calc R . .
H57B H 0.1091 0.3817 0.5709 0.045 Uiso 1 1 calc R . .
C58 C 0.06418(8) 0.31783(8) 0.52806(14) 0.0363(6) Uani 1 1 d . . .
H58A H 0.0767 0.3010 0.5743 0.044 Uiso 1 1 calc R . .
H58B H 0.0354 0.3373 0.5161 0.044 Uiso 1 1 calc R . .
O58 O 0.05289(5) 0.27790(5) 0.47670(8) 0.0301(3) Uani 1 1 d . . .
C61 C 0.20908(7) 0.19556(8) 0.48597(11) 0.0298(5) Uani 1 1 d . . .
H61A H 0.2161 0.2293 0.4711 0.036 Uiso 1 1 calc R . .
H61B H 0.2238 0.1666 0.4748 0.036 Uiso 1 1 calc R . .
C62 C 0.22950(7) 0.19687(8) 0.56332(11) 0.0288(5) Uani 1 1 d . . .
H62A H 0.2245 0.1626 0.5794 0.035 Uiso 1 1 calc R . .
H62B H 0.2635 0.2037 0.5884 0.035 Uiso 1 1 calc R . .
O62 O 0.20665(5) 0.23821(5) 0.57691(8) 0.0267(3) Uani 1 1 d . . .
C63 C 0.21209(7) 0.23469(8) 0.64389(11) 0.0286(5) Uani 1 1 d . . .
H63A H 0.2078 0.2701 0.6582 0.034 Uiso 1 1 calc R . .
H63B H 0.2442 0.2226 0.6788 0.034 Uiso 1 1 calc R . .
C64 C 0.17725(7) 0.19676(8) 0.64285(11) 0.0292(5) Uani 1 1 d . . .
H64A H 0.1831 0.1604 0.6332 0.035 Uiso 1 1 calc R . .
H64B H 0.1796 0.1970 0.6885 0.035 Uiso 1 1 calc R . .
O64 O 0.13233(5) 0.21428(5) 0.58881(8) 0.0292(3) Uani 1 1 d . . .
C65 C 0.09595(7) 0.17735(8) 0.57318(12) 0.0304(5) Uani 1 1 d . . .
H65A H 0.0657 0.1962 0.5521 0.036 Uiso 1 1 calc R . .
H65B H 0.1023 0.1603 0.6169 0.036 Uiso 1 1 calc R . .
C66 C 0.09298(7) 0.13593(8) 0.52332(12) 0.0308(5) Uani 1 1 d . . .
H66A H 0.1226 0.1157 0.5446 0.037 Uiso 1 1 calc R . .
H66B H 0.0671 0.1110 0.5112 0.037 Uiso 1 1 calc R . .
O66 O 0.08461(5) 0.16339(5) 0.46225(8) 0.0309(4) Uani 1 1 d . . .
C67 C 0.09515(7) 0.13347(8) 0.41905(12) 0.0315(5) Uani 1 1 d . . .
H67A H 0.0781 0.1485 0.3712 0.038 Uiso 1 1 calc R . .
H67B H 0.0844 0.0966 0.4162 0.038 Uiso 1 1 calc R . .
C68 C 0.14668(7) 0.13363(7) 0.44708(12) 0.0312(5) Uani 1 1 d . . .
H68A H 0.1643 0.1185 0.4948 0.037 Uiso 1 1 calc R . .
H68B H 0.1534 0.1124 0.4166 0.037 Uiso 1 1 calc R . .
O68 O 0.15982(5) 0.18777(5) 0.44823(8) 0.0281(3) Uani 1 1 d . . .
Li2 Li 0.87487(13) 0.25030(14) 0.4902(2) 0.0289(8) Uani 1 1 d . . .
C71 C 0.95886(8) 0.23967(8) 0.64686(12) 0.0328(5) Uani 1 1 d . . .
H71A H 0.9478 0.2697 0.6624 0.039 Uiso 1 1 calc R . .
H71B H 0.9922 0.2334 0.6831 0.039 Uiso 1 1 calc R . .
C72 C 0.93083(7) 0.19092(8) 0.63986(12) 0.0319(5) Uani 1 1 d . . .
H72A H 0.9433 0.1597 0.6285 0.038 Uiso 1 1 calc R . .
H72B H 0.9322 0.1840 0.6841 0.038 Uiso 1 1 calc R . .
O72 O 0.88389(5) 0.20127(5) 0.58463(8) 0.0296(3) Uani 1 1 d . . .
C73 C 0.85513(8) 0.15487(8) 0.55945(13) 0.0323(5) Uani 1 1 d . . .
H73A H 0.8220 0.1650 0.5387 0.039 Uiso 1 1 calc R . .
H73B H 0.8640 0.1306 0.5991 0.039 Uiso 1 1 calc R . .
C74 C 0.86060(8) 0.12700(7) 0.50534(12) 0.0298(5) Uani 1 1 d . . .
H74A H 0.8935 0.1158 0.5257 0.036 Uiso 1 1 calc R . .
H74B H 0.8404 0.0953 0.4878 0.036 Uiso 1 1 calc R . .
O74 O 0.84714(5) 0.16384(5) 0.44977(8) 0.0264(3) Uani 1 1 d . . .
C75 C 0.86119(7) 0.14837(8) 0.40290(12) 0.0295(5) Uani 1 1 d . . .
H75A H 0.8418 0.1671 0.3578 0.035 Uiso 1 1 calc R . .
H75B H 0.8561 0.1099 0.3938 0.035 Uiso 1 1 calc R . .
C76 C 0.91192(7) 0.16094(8) 0.43288(12) 0.0301(5) Uani 1 1 d . . .
H76A H 0.9319 0.1397 0.4756 0.036 Uiso 1 1 calc R . .
H76B H 0.9207 0.1529 0.3984 0.036 Uiso 1 1 calc R . .
O76 O 0.91771(5) 0.21612(5) 0.44930(8) 0.0270(3) Uani 1 1 d . . .
C77 C 0.96533(7) 0.23194(8) 0.49101(12) 0.0289(5) Uani 1 1 d . . .
H77A H 0.9681 0.2699 0.4829 0.035 Uiso 1 1 calc R . .
H77B H 0.9841 0.2115 0.4772 0.035 Uiso 1 1 calc R . .
C78 C 0.98404(7) 0.22300(9) 0.56745(12) 0.0328(5) Uani 1 1 d . . .
H78A H 0.9827 0.1850 0.5768 0.039 Uiso 1 1 calc R . .
H78B H 1.0169 0.2351 0.5964 0.039 Uiso 1 1 calc R . .
O78 O 0.95490(5) 0.25301(5) 0.58298(8) 0.0308(3) Uani 1 1 d . . .
C81 C 0.86538(9) 0.35039(9) 0.39706(13) 0.0414(6) Uani 1 1 d . . .
H81A H 0.8801 0.3754 0.3806 0.050 Uiso 1 1 calc R . .
H81B H 0.8410 0.3695 0.4002 0.050 Uiso 1 1 calc R . .
C82 C 0.84436(9) 0.30467(8) 0.34770(12) 0.0372(6) Uani 1 1 d . . .
H82A H 0.8206 0.3179 0.3006 0.045 Uiso 1 1 calc R . .
H82B H 0.8690 0.2865 0.3442 0.045 Uiso 1 1 calc R . .
O82 O 0.82282(5) 0.26737(5) 0.37083(8) 0.0298(3) Uani 1 1 d . . .
C83 C 0.77664(8) 0.28083(9) 0.34913(13) 0.0393(6) Uani 1 1 d . . .
H83A H 0.7554 0.2737 0.2985 0.047 Uiso 1 1 calc R . .
H83B H 0.7746 0.3189 0.3575 0.047 Uiso 1 1 calc R . .
C84 C 0.76305(8) 0.24818(9) 0.39029(13) 0.0376(5) Uani 1 1 d . . .
H84A H 0.7310 0.2580 0.3773 0.045 Uiso 1 1 calc R . .
H84B H 0.7627 0.2105 0.3783 0.045 Uiso 1 1 calc R . .
O84 O 0.79458(5) 0.25504(5) 0.46465(8) 0.0310(3) Uani 1 1 d . . .
C85 C 0.78741(8) 0.30222(8) 0.49156(13) 0.0360(6) Uani 1 1 d . . .
H85A H 0.7601 0.2985 0.4964 0.043 Uiso 1 1 calc R . .
H85B H 0.7818 0.3323 0.4600 0.043 Uiso 1 1 calc R . .
C86 C 0.83086(8) 0.31091(9) 0.56124(13) 0.0374(6) Uani 1 1 d . . .
H86A H 0.8273 0.3431 0.5829 0.045 Uiso 1 1 calc R . .
H86B H 0.8358 0.2806 0.5922 0.045 Uiso 1 1 calc R . .
O86 O 0.87106(5) 0.31674(5) 0.55513(8) 0.0335(4) Uani 1 1 d . . .
C87 C 0.87826(9) 0.36924(8) 0.54091(14) 0.0400(6) Uani 1 1 d . . .
H87A H 0.8900 0.3917 0.5830 0.048 Uiso 1 1 calc R . .
H87B H 0.8487 0.3845 0.5024 0.048 Uiso 1 1 calc R . .
C88 C 0.91337(8) 0.36593(8) 0.52049(14) 0.0378(6) Uani 1 1 d . . .
H88A H 0.9179 0.4015 0.5067 0.045 Uiso 1 1 calc R . .
H88B H 0.9437 0.3542 0.5613 0.045 Uiso 1 1 calc R . .
O88 O 0.89922(5) 0.32946(5) 0.46285(8) 0.0337(4) Uani 1 1 d . . .
C1L C 0.86875(8) 0.16693(9) 0.22988(14) 0.0397(6) Uani 1 1 d . . .
H1L1 H 0.8707 0.1352 0.2571 0.048 Uiso 1 1 calc R . .
H1L2 H 0.8655 0.1549 0.1857 0.048 Uiso 1 1 calc R . .
Cl11 Cl 0.81944(2) 0.20450(2) 0.21063(4) 0.04146(15) Uani 1 1 d . . .
Cl12 Cl 0.92023(2) 0.20440(2) 0.27818(4) 0.05143(19) Uani 1 1 d . . .
C2L C 0.37019(9) 0.16120(8) 0.25101(14) 0.0391(6) Uani 1 1 d . . .
H2L1 H 0.3488 0.1482 0.2027 0.047 Uiso 1 1 calc R . .
H2L2 H 0.3911 0.1318 0.2791 0.047 Uiso 1 1 calc R . .
Cl21 Cl 0.33797(3) 0.18075(4) 0.28615(6) 0.0904(3) Uani 1 1 d . . .
Cl22 Cl 0.40364(4) 0.21366(4) 0.24974(5) 0.1090(4) Uani 1 1 d . . .