#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/21/4112164.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_4112164
loop_
_publ_author_name
'Theodor Agapie'
'Susan J. Schofer'
'Jay A. Labinger'
'John E. Bercaw'
_publ_contact_author
;       Michael W. Day
        Beckman Institute
        California Institute of Technology
        Pasadena, CA  91125
        USA
;
_publ_contact_author_email       mikeday@caltech.edu
_publ_contact_author_fax         '(818) 449 4159'
_publ_contact_author_phone       '(818) 395 2734'
_publ_section_title
;
 Mechanistic Studies of the Ethylene Trimerization Reaction with
 Chromium-Diphosphine Catalysts: Experimental Evidence for a Mechanism
 Involving Metallacyclic Intermediates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1304
_journal_page_last               1305
_journal_paper_doi               10.1021/ja038968t
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C50 H52 Cl6 Cr N O4 P2'
_chemical_formula_weight         1057.57
_chemical_name_systematic
; 
 ? 
;
_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                91.2320(10)
_cell_angle_beta                 94.4350(10)
_cell_angle_gamma                110.5250(10)
_cell_formula_units_Z            4
_cell_length_a                   15.1624(7)
_cell_length_b                   15.4024(7)
_cell_length_c                   22.7168(11)
_cell_measurement_reflns_used    23120
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.20
_cell_volume                     4946.8(4)
_computing_cell_refinement       'Bruker SAINT v6.022'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT v6.022'
_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      98(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'ω scans at 7 φ settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            102892
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.9304
_exptl_absorpt_correction_T_min  0.8461
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       Block
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.556
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.003
_refine_ls_hydrogen_treatment    Constrained
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         22906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.003
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                14122
_reflns_number_total             22906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja038968trom20031014_064147_2.cif
_cod_data_source_block           sjs09
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4112164
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
Cr1 Cr 0.78253(4) 0.85718(4) 0.07089(3) 0.01350(15) Uani 1 1 d . . .
P1A P 0.70772(7) 0.95739(7) 0.11877(4) 0.0139(2) Uani 1 1 d . . .
P2A P 0.75015(7) 0.82843(7) 0.18352(4) 0.0147(2) Uani 1 1 d . . .
O1A O 0.90287(16) 0.99378(17) 0.10003(11) 0.0151(6) Uani 1 1 d . . .
O2A O 0.70167(17) 1.10873(18) 0.04534(11) 0.0205(7) Uani 1 1 d . . .
O3A O 0.80114(17) 0.67627(18) 0.23315(12) 0.0216(7) Uani 1 1 d . . .
O4A O 0.73342(18) 0.82101(19) 0.31759(11) 0.0230(7) Uani 1 1 d . . .
N1A N 0.6824(2) 0.8973(2) 0.18099(13) 0.0141(7) Uani 1 1 d . . .
C1A C 0.9953(2) 1.0064(3) 0.07989(18) 0.0247(10) Uani 1 1 d . . .
H1A1 H 1.0125 1.0577 0.0532 0.037 Uiso 1 1 calc R . .
H1A2 H 0.9930 0.9493 0.0589 0.037 Uiso 1 1 calc R . .
H1A3 H 1.0426 1.0207 0.1140 0.037 Uiso 1 1 calc R . .
C2A C 0.8948(3) 1.0702(3) 0.12976(16) 0.0157(9) Uani 1 1 d . . .
C3A C 0.8043(3) 1.0635(3) 0.14208(16) 0.0158(9) Uani 1 1 d . . .
C4A C 0.7940(3) 1.1384(3) 0.17243(18) 0.0256(10) Uani 1 1 d . . .
H4A H 0.7328 1.1347 0.1816 0.031 Uiso 1 1 calc R . .
C5A C 0.8698(3) 1.2175(3) 0.1895(2) 0.0351(12) Uani 1 1 d . . .
H5A H 0.8611 1.2681 0.2098 0.042 Uiso 1 1 calc R . .
C6A C 0.9595(3) 1.2221(3) 0.17649(19) 0.0289(11) Uani 1 1 d . . .
H6A H 1.0126 1.2762 0.1884 0.035 Uiso 1 1 calc R . .
C7A C 0.9724(3) 1.1491(3) 0.14641(17) 0.0202(9) Uani 1 1 d . . .
H7A H 1.0338 1.1531 0.1373 0.024 Uiso 1 1 calc R . .
C8A C 0.6069(2) 0.9925(3) 0.10076(16) 0.0131(8) Uani 1 1 d . . .
C9A C 0.6157(3) 1.0681(3) 0.06571(16) 0.0155(9) Uani 1 1 d . . .
C10A C 0.7203(3) 1.1946(3) 0.01846(19) 0.0316(11) Uani 1 1 d . . .
H10A H 0.6766 1.1862 -0.0171 0.047 Uiso 1 1 calc R . .
H10B H 0.7855 1.2171 0.0075 0.047 Uiso 1 1 calc R . .
H10C H 0.7118 1.2399 0.0463 0.047 Uiso 1 1 calc R . .
C11A C 0.5392(3) 1.0953(3) 0.05222(17) 0.0179(9) Uani 1 1 d . . .
H11A H 0.5465 1.1480 0.0294 0.021 Uiso 1 1 calc R . .
C12A C 0.4524(3) 1.0466(3) 0.07166(17) 0.0193(9) Uani 1 1 d . . .
H12A H 0.3999 1.0656 0.0623 0.023 Uiso 1 1 calc R . .
C13A C 0.4421(3) 0.9701(3) 0.10474(17) 0.0194(9) Uani 1 1 d . . .
H13A H 0.3821 0.9360 0.1177 0.023 Uiso 1 1 calc R . .
C14A C 0.5182(2) 0.9429(3) 0.11906(16) 0.0168(9) Uani 1 1 d . . .
H14A H 0.5101 0.8899 0.1416 0.020 Uiso 1 1 calc R . .
C15A C 0.6705(3) 0.7179(3) 0.20479(16) 0.0178(9) Uani 1 1 d . . .
C16A C 0.7046(3) 0.6487(3) 0.22505(17) 0.0178(9) Uani 1 1 d . . .
C17A C 0.8396(3) 0.6051(3) 0.24305(19) 0.0273(11) Uani 1 1 d . . .
H17A H 0.8233 0.5790 0.2814 0.041 Uiso 1 1 calc R . .
H17B H 0.9086 0.6313 0.2429 0.041 Uiso 1 1 calc R . .
H17C H 0.8135 0.5560 0.2117 0.041 Uiso 1 1 calc R . .
C18A C 0.6439(3) 0.5615(3) 0.23449(18) 0.0241(10) Uani 1 1 d . . .
H18A H 0.6680 0.5156 0.2483 0.029 Uiso 1 1 calc R . .
C19A C 0.5473(3) 0.5403(3) 0.22387(19) 0.0276(11) Uani 1 1 d . . .
H19A H 0.5050 0.4800 0.2306 0.033 Uiso 1 1 calc R . .
C20A C 0.5124(3) 0.6068(3) 0.20351(18) 0.0253(10) Uani 1 1 d . . .
H20A H 0.4461 0.5922 0.1960 0.030 Uiso 1 1 calc R . .
C21A C 0.5742(3) 0.6947(3) 0.19413(17) 0.0197(9) Uani 1 1 d . . .
H21A H 0.5496 0.7401 0.1800 0.024 Uiso 1 1 calc R . .
C22A C 0.8406(3) 0.8741(3) 0.24548(17) 0.0160(9) Uani 1 1 d . . .
C23A C 0.8245(3) 0.8651(3) 0.30538(18) 0.0221(10) Uani 1 1 d . . .
C24A C 0.7127(3) 0.8211(3) 0.37790(18) 0.0342(12) Uani 1 1 d . . .
H24A H 0.7502 0.7915 0.4014 0.051 Uiso 1 1 calc R . .
H24B H 0.6453 0.7866 0.3804 0.051 Uiso 1 1 calc R . .
H24C H 0.7284 0.8851 0.3933 0.051 Uiso 1 1 calc R . .
C25A C 0.8999(3) 0.9008(3) 0.34839(19) 0.0305(11) Uani 1 1 d . . .
H25A H 0.8893 0.8949 0.3890 0.037 Uiso 1 1 calc R . .
C26A C 0.9892(3) 0.9443(3) 0.3326(2) 0.0346(12) Uani 1 1 d . . .
H26A H 1.0404 0.9676 0.3624 0.042 Uiso 1 1 calc R . .
C27A C 1.0063(3) 0.9549(3) 0.27405(19) 0.0262(10) Uani 1 1 d . . .
H27A H 1.0685 0.9868 0.2635 0.031 Uiso 1 1 calc R . .
C28A C 0.9326(3) 0.9191(3) 0.23097(18) 0.0188(9) Uani 1 1 d . . .
H28A H 0.9447 0.9250 0.1906 0.023 Uiso 1 1 calc R . .
C29A C 0.6567(3) 0.9343(3) 0.23474(16) 0.0213(10) Uani 1 1 d . . .
H29A H 0.7141 0.9680 0.2604 0.032 Uiso 1 1 calc R . .
H29B H 0.6155 0.8829 0.2558 0.032 Uiso 1 1 calc R . .
H29C H 0.6233 0.9766 0.2238 0.032 Uiso 1 1 calc R . .
C30A C 0.8741(2) 0.7840(2) 0.05886(16) 0.0126(8) Uani 1 1 d . . .
C31A C 0.9117(3) 0.7749(3) 0.00585(17) 0.0182(9) Uani 1 1 d . . .
H31A H 0.8884 0.7962 -0.0288 0.022 Uiso 1 1 calc R . .
C32A C 0.9813(3) 0.7365(3) 0.00097(18) 0.0203(10) Uani 1 1 d . . .
H32A H 1.0055 0.7333 -0.0360 0.024 Uiso 1 1 calc R . .
C33A C 1.0151(3) 0.7029(3) 0.05035(19) 0.0223(10) Uani 1 1 d . . .
H33A H 1.0633 0.6772 0.0477 0.027 Uiso 1 1 calc R . .
C34A C 0.9782(3) 0.7071(3) 0.10379(18) 0.0221(10) Uani 1 1 d . . .
H34A H 0.9993 0.6822 0.1377 0.027 Uiso 1 1 calc R . .
C35A C 0.9101(3) 0.7478(3) 0.10774(18) 0.0206(10) Uani 1 1 d . . .
H35A H 0.8868 0.7514 0.1450 0.025 Uiso 1 1 calc R . .
C36A C 0.7763(2) 0.9028(3) -0.01410(16) 0.0143(9) Uani 1 1 d . . .
C37A C 0.8088(2) 0.9975(3) -0.02687(17) 0.0176(9) Uani 1 1 d . . .
H37A H 0.8348 1.0427 0.0049 0.021 Uiso 1 1 calc R . .
C38A C 0.8042(3) 1.0272(3) -0.08354(17) 0.0206(10) Uani 1 1 d . . .
H38A H 0.8272 1.0917 -0.0900 0.025 Uiso 1 1 calc R . .
C39A C 0.7667(3) 0.9637(3) -0.13094(18) 0.0236(10) Uani 1 1 d . . .
H39A H 0.7634 0.9843 -0.1699 0.028 Uiso 1 1 calc R . .
C40A C 0.7338(3) 0.8697(3) -0.12100(18) 0.0221(10) Uani 1 1 d . . .
H40A H 0.7084 0.8251 -0.1532 0.027 Uiso 1 1 calc R . .
C41A C 0.7383(3) 0.8412(3) -0.06355(17) 0.0201(9) Uani 1 1 d . . .
H41A H 0.7143 0.7766 -0.0575 0.024 Uiso 1 1 calc R . .
C42A C 0.6585(3) 0.7471(3) 0.05596(16) 0.0147(9) Uani 1 1 d . . .
C43A C 0.6500(3) 0.6555(3) 0.06821(16) 0.0162(9) Uani 1 1 d . . .
H43A H 0.7054 0.6436 0.0815 0.019 Uiso 1 1 calc R . .
C44A C 0.5654(3) 0.5826(3) 0.06189(17) 0.0231(10) Uani 1 1 d . . .
H44A H 0.5630 0.5219 0.0709 0.028 Uiso 1 1 calc R . .
C45A C 0.4827(3) 0.5979(3) 0.04214(18) 0.0278(11) Uani 1 1 d . . .
H45A H 0.4237 0.5480 0.0381 0.033 Uiso 1 1 calc R . .
C46A C 0.4876(3) 0.6865(3) 0.02859(18) 0.0241(10) Uani 1 1 d . . .
H46A H 0.4320 0.6975 0.0146 0.029 Uiso 1 1 calc R . .
C47A C 0.5739(3) 0.7591(3) 0.03550(16) 0.0189(9) Uani 1 1 d . . .
H47A H 0.5758 0.8194 0.0260 0.023 Uiso 1 1 calc R . .
Cr2 Cr 0.15153(4) 0.47324(5) 0.38652(3) 0.01774(16) Uani 1 1 d . . .
P1B P 0.31550(7) 0.59158(7) 0.39691(5) 0.0176(2) Uani 1 1 d . . .
P2B P 0.20908(7) 0.55895(7) 0.29075(5) 0.0170(2) Uani 1 1 d . . .
O1B O 0.13947(17) 0.60614(18) 0.42487(11) 0.0205(6) Uani 1 1 d . . .
O2B O 0.39678(18) 0.62345(19) 0.51869(11) 0.0253(7) Uani 1 1 d . . .
O3B O 0.07478(18) 0.49889(19) 0.18502(11) 0.0247(7) Uani 1 1 d . . .
O4B O 0.27426(19) 0.67041(19) 0.18287(12) 0.0252(7) Uani 1 1 d . . .
N1B N 0.3224(2) 0.6092(2) 0.32346(13) 0.0157(7) Uani 1 1 d . . .
C1B C 0.0486(3) 0.5970(3) 0.4460(2) 0.0356(12) Uani 1 1 d . . .
H1B1 H 0.0569 0.6116 0.4887 0.053 Uiso 1 1 calc R . .
H1B2 H 0.0045 0.5332 0.4376 0.053 Uiso 1 1 calc R . .
H1B3 H 0.0233 0.6400 0.4258 0.053 Uiso 1 1 calc R . .
C2B C 0.2109(3) 0.6911(3) 0.43794(17) 0.0214(10) Uani 1 1 d . . .
C3B C 0.3023(3) 0.6956(3) 0.42807(17) 0.0205(10) Uani 1 1 d . . .
C4B C 0.3767(3) 0.7797(3) 0.44113(17) 0.0236(10) Uani 1 1 d . . .
H4B H 0.4393 0.7838 0.4352 0.028 Uiso 1 1 calc R . .
C5B C 0.3611(3) 0.8575(3) 0.46264(19) 0.0325(11) Uani 1 1 d . . .
H5B H 0.4123 0.9145 0.4711 0.039 Uiso 1 1 calc R . .
C6B C 0.2698(3) 0.8509(3) 0.47164(19) 0.0336(12) Uani 1 1 d . . .
H6B H 0.2585 0.9040 0.4862 0.040 Uiso 1 1 calc R . .
C7B C 0.1952(3) 0.7689(3) 0.45988(18) 0.0292(11) Uani 1 1 d . . .
H7B H 0.1330 0.7653 0.4667 0.035 Uiso 1 1 calc R . .
C8B C 0.4341(3) 0.5986(3) 0.42373(17) 0.0177(9) Uani 1 1 d . . .
C9B C 0.4630(3) 0.6147(3) 0.48342(17) 0.0201(9) Uani 1 1 d . . .
C10B C 0.4250(3) 0.6525(3) 0.57906(17) 0.0318(11) Uani 1 1 d . . .
H10D H 0.4456 0.6062 0.5991 0.048 Uiso 1 1 calc R . .
H10E H 0.3716 0.6591 0.5979 0.048 Uiso 1 1 calc R . .
H10F H 0.4775 0.7123 0.5819 0.048 Uiso 1 1 calc R . .
C11B C 0.5529(3) 0.6188(3) 0.50426(18) 0.0237(10) Uani 1 1 d . . .
H11B H 0.5731 0.6317 0.5452 0.028 Uiso 1 1 calc R . .
C12B C 0.6127(3) 0.6043(3) 0.46592(19) 0.0262(11) Uani 1 1 d . . .
H12B H 0.6744 0.6078 0.4804 0.031 Uiso 1 1 calc R . .
C13B C 0.5837(3) 0.5849(3) 0.40677(19) 0.0245(10) Uani 1 1 d . . .
H13B H 0.6245 0.5734 0.3804 0.029 Uiso 1 1 calc R . .
C14B C 0.4946(3) 0.5821(3) 0.38606(18) 0.0219(10) Uani 1 1 d . . .
H14B H 0.4745 0.5687 0.3452 0.026 Uiso 1 1 calc R . .
C15B C 0.2181(3) 0.4921(3) 0.22662(16) 0.0171(9) Uani 1 1 d . . .
C16B C 0.1475(3) 0.4673(3) 0.17906(17) 0.0185(9) Uani 1 1 d . . .
C17B C 0.0004(3) 0.4761(3) 0.13888(18) 0.0273(11) Uani 1 1 d . . .
H17D H 0.0260 0.5015 0.1021 0.041 Uiso 1 1 calc R . .
H17E H -0.0468 0.5027 0.1492 0.041 Uiso 1 1 calc R . .
H17F H -0.0295 0.4085 0.1335 0.041 Uiso 1 1 calc R . .
C18B C 0.1538(3) 0.4144(3) 0.13036(18) 0.0226(10) Uani 1 1 d . . .
H18B H 0.1072 0.4003 0.0977 0.027 Uiso 1 1 calc R . .
C19B C 0.2284(3) 0.3821(3) 0.12969(19) 0.0260(10) Uani 1 1 d . . .
H19B H 0.2328 0.3457 0.0965 0.031 Uiso 1 1 calc R . .
C20B C 0.2958(3) 0.4027(3) 0.17665(18) 0.0216(10) Uani 1 1 d . . .
H20B H 0.3461 0.3796 0.1763 0.026 Uiso 1 1 calc R . .
C21B C 0.2910(3) 0.4570(3) 0.22462(17) 0.0179(9) Uani 1 1 d . . .
H21B H 0.3384 0.4707 0.2569 0.021 Uiso 1 1 calc R . .
C22B C 0.1800(3) 0.6559(3) 0.26233(17) 0.0176(9) Uani 1 1 d . . .
C23B C 0.2161(3) 0.7031(3) 0.21213(18) 0.0220(10) Uani 1 1 d . . .
C24B C 0.3034(3) 0.7067(3) 0.12816(18) 0.0356(12) Uani 1 1 d . . .
H24D H 0.2477 0.6992 0.1008 0.053 Uiso 1 1 calc R . .
H24E H 0.3409 0.6733 0.1115 0.053 Uiso 1 1 calc R . .
H24F H 0.3420 0.7728 0.1342 0.053 Uiso 1 1 calc R . .
C25B C 0.1925(3) 0.7789(3) 0.19420(19) 0.0300(11) Uani 1 1 d . . .
H25B H 0.2167 0.8102 0.1601 0.036 Uiso 1 1 calc R . .
C26B C 0.1333(3) 0.8079(3) 0.2266(2) 0.0338(12) Uani 1 1 d . . .
H26B H 0.1174 0.8597 0.2148 0.041 Uiso 1 1 calc R . .
C27B C 0.0971(3) 0.7626(3) 0.2759(2) 0.0293(11) Uani 1 1 d . . .
H27B H 0.0560 0.7825 0.2977 0.035 Uiso 1 1 calc R . .
C28B C 0.1212(3) 0.6881(3) 0.29329(18) 0.0212(10) Uani 1 1 d . . .
H28B H 0.0968 0.6577 0.3276 0.025 Uiso 1 1 calc R . .
C29B C 0.3912(3) 0.6945(3) 0.30234(17) 0.0230(10) Uani 1 1 d . . .
H29D H 0.3705 0.7470 0.3096 0.034 Uiso 1 1 calc R . .
H29E H 0.3953 0.6862 0.2599 0.034 Uiso 1 1 calc R . .
H29F H 0.4535 0.7068 0.3236 0.034 Uiso 1 1 calc R . .
C30B C 0.0065(3) 0.4145(3) 0.36090(17) 0.0185(9) Uani 1 1 d . . .
C31B C -0.0574(3) 0.3530(3) 0.39459(19) 0.0303(11) Uani 1 1 d . . .
H31B H -0.0335 0.3330 0.4296 0.036 Uiso 1 1 calc R . .
C32B C -0.1552(3) 0.3186(3) 0.37967(19) 0.0322(12) Uani 1 1 d . . .
H32B H -0.1963 0.2784 0.4050 0.039 Uiso 1 1 calc R . .
C33B C -0.1913(3) 0.3436(3) 0.32817(18) 0.0270(11) Uani 1 1 d . . .
H33B H -0.2574 0.3199 0.3170 0.032 Uiso 1 1 calc R . .
C34B C -0.1310(3) 0.4027(3) 0.29338(18) 0.0232(10) Uani 1 1 d . . .
H34B H -0.1554 0.4196 0.2574 0.028 Uiso 1 1 calc R . .
C35B C -0.0353(3) 0.4384(3) 0.30945(17) 0.0205(9) Uani 1 1 d . . .
H35B H 0.0043 0.4811 0.2846 0.025 Uiso 1 1 calc R . .
C36B C 0.1532(2) 0.4220(3) 0.47043(17) 0.0181(9) Uani 1 1 d . . .
C37B C 0.1807(3) 0.4785(3) 0.52252(17) 0.0189(9) Uani 1 1 d . . .
H37B H 0.1990 0.5438 0.5194 0.023 Uiso 1 1 calc R . .
C38B C 0.1828(3) 0.4446(3) 0.57871(17) 0.0210(10) Uani 1 1 d . . .
H38B H 0.2030 0.4862 0.6126 0.025 Uiso 1 1 calc R . .
C39B C 0.1554(3) 0.3502(3) 0.58485(18) 0.0225(10) Uani 1 1 d . . .
H39B H 0.1561 0.3261 0.6230 0.027 Uiso 1 1 calc R . .
C40B C 0.1267(3) 0.2900(3) 0.53428(18) 0.0226(10) Uani 1 1 d . . .
H40B H 0.1067 0.2248 0.5379 0.027 Uiso 1 1 calc R . .
C41B C 0.1274(3) 0.3264(3) 0.47908(17) 0.0203(10) Uani 1 1 d . . .
H41B H 0.1097 0.2846 0.4452 0.024 Uiso 1 1 calc R . .
C42B C 0.1883(3) 0.3694(3) 0.34888(16) 0.0183(9) Uani 1 1 d . . .
C43B C 0.2783(3) 0.3639(3) 0.36188(17) 0.0185(9) Uani 1 1 d . . .
H43B H 0.3216 0.4078 0.3900 0.022 Uiso 1 1 calc R . .
C44B C 0.3062(3) 0.2975(3) 0.33552(17) 0.0239(10) Uani 1 1 d . . .
H44B H 0.3682 0.2974 0.3453 0.029 Uiso 1 1 calc R . .
C45B C 0.2455(3) 0.2315(3) 0.29533(18) 0.0246(10) Uani 1 1 d . . .
H45B H 0.2648 0.1860 0.2769 0.029 Uiso 1 1 calc R . .
C46B C 0.1548(3) 0.2332(3) 0.28244(19) 0.0293(11) Uani 1 1 d . . .
H46B H 0.1110 0.1873 0.2556 0.035 Uiso 1 1 calc R . .
C47B C 0.1279(3) 0.3007(3) 0.30825(17) 0.0237(10) Uani 1 1 d . . .
H47B H 0.0659 0.3006 0.2981 0.028 Uiso 1 1 calc R . .
Cl1 Cl 0.63942(9) 0.27801(10) 0.18486(7) 0.0608(4) Uani 1 1 d . A 2
Cl2 Cl 0.47368(10) 0.26890(11) 0.24301(7) 0.0711(5) Uani 1 1 d . A 2
C1 C 0.5199(4) 0.2222(5) 0.1883(3) 0.130(4) Uani 1 1 d . A 2
H1A H 0.5076 0.1560 0.1954 0.156 Uiso 1 1 calc R A 2
H1B H 0.4865 0.2252 0.1496 0.156 Uiso 1 1 calc R A 2
Cl3 Cl 0.86131(8) 0.45307(8) 0.00220(5) 0.0362(3) Uani 1 1 d . B 3
Cl4 Cl 0.73330(8) 0.45503(8) 0.09024(5) 0.0370(3) Uani 1 1 d . B 3
C2 C 0.7905(3) 0.5117(3) 0.02979(19) 0.0282(11) Uani 1 1 d . B 3
H2A H 0.8305 0.5764 0.0424 0.034 Uiso 1 1 calc R B 3
H2B H 0.7426 0.5136 -0.0019 0.034 Uiso 1 1 calc R B 3
Cl5 Cl 0.40989(11) 0.95316(13) 0.25509(8) 0.0860(6) Uani 1 1 d . C 4
Cl6 Cl 0.28362(13) 1.01727(13) 0.31462(8) 0.0914(6) Uani 1 1 d . C 4
C3 C 0.3503(5) 0.9438(5) 0.3167(3) 0.096(3) Uani 1 1 d . C 4
H3C H 0.3960 0.9606 0.3524 0.115 Uiso 1 1 calc R C 4
H3D H 0.3077 0.8787 0.3193 0.115 Uiso 1 1 calc R C 4
Cl7 Cl 0.35653(11) 0.12796(10) 0.46944(8) 0.0786(5) Uani 1 1 d . D 5
Cl8 Cl 0.15338(10) 0.06748(9) 0.47377(6) 0.0555(4) Uani 1 1 d . D 5
C4 C 0.2553(4) 0.1538(3) 0.4517(2) 0.0551(16) Uani 1 1 d . D 5
H4C H 0.2625 0.2142 0.4714 0.066 Uiso 1 1 calc R D 5
H4D H 0.2474 0.1597 0.4085 0.066 Uiso 1 1 calc R D 5
Cl9 Cl 0.90011(13) 0.10348(13) 0.43404(8) 0.0347(6) Uiso 0.602(3) 1 d P E 6
Cl10 Cl 0.88377(13) 0.11574(13) 0.30741(8) 0.0349(6) Uiso 0.602(3) 1 d P E 6
C5 C 0.9571(5) 0.1432(5) 0.3723(3) 0.0297(18) Uiso 0.602(3) 1 d P E 6
H5A H 1.0075 0.1168 0.3692 0.036 Uiso 0.602(3) 1 calc PR E 6
H5B H 0.9879 0.2116 0.3772 0.036 Uiso 0.602(3) 1 calc PR E 6
Cl11 Cl 0.4262(2) 0.8576(2) 0.66135(18) 0.0503(14) Uiso 0.389(4) 1 d P F 7
Cl12 Cl 0.4103(2) 1.0233(2) 0.60897(15) 0.0538(12) Uiso 0.389(4) 1 d P F 7
C6 C 0.3600(8) 0.9167(8) 0.6392(6) 0.041(3) Uiso 0.389(4) 1 d P F 7
H6C H 0.3104 0.8767 0.6094 0.050 Uiso 0.389(4) 1 calc PR F 7
H6D H 0.3276 0.9268 0.6734 0.050 Uiso 0.389(4) 1 calc PR F 7
Cl13 Cl 0.4336 0.8578 0.6283 0.070 Uiso 0.197(4) 1 d P G 8
Cl14 Cl 0.4111 1.0223 0.6082 0.070 Uiso 0.197(4) 1 d P G 8
C7 C 0.3440 0.9101 0.6181 0.070 Uiso 0.197(4) 1 d P G 8
H7C H 0.2992 0.8818 0.5830 0.084 Uiso 0.197(4) 1 calc PR G 8
H7D H 0.3084 0.9048 0.6534 0.084 Uiso 0.197(4) 1 calc PR G 8
Cl15 Cl 0.2504 0.9206 0.6381 0.070 Uiso 0.120(2) 1 d P H 9
Cl16 Cl 0.4837 0.9389 0.6268 0.070 Uiso 0.120(2) 1 d P H 9
C8 C 0.3440 0.8857 0.6095 0.070 Uiso 0.120(2) 1 d P H 9
H8A H 0.3334 0.8866 0.5660 0.084 Uiso 0.120(2) 1 calc PR H 9
H8B H 0.3268 0.8194 0.6183 0.084 Uiso 0.120(2) 1 calc PR H 9
Cl17 Cl 0.2510 0.9200 0.6380 0.070 Uiso 0.230(3) 1 d P . 10
Cl18 Cl 0.9470 0.1217 0.4174 0.070 Uiso 0.230(3) 1 d P . 10
C9 C 0.8690 0.1150 0.3519 0.070 Uiso 0.230(3) 1 d P . 10
H9A H 0.8884 0.1769 0.3349 0.084 Uiso 0.230(3) 1 calc PR . 10
H9B H 0.8779 0.0712 0.3224 0.084 Uiso 0.230(3) 1 calc PR . 10
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
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_publ_flag
C42A Cr1 C36A 94.05(15) . yes
C42A Cr1 C30A 97.35(14) . yes
C36A Cr1 C30A 98.06(14) . yes
C42A Cr1 O1A 167.42(12) . yes
C36A Cr1 O1A 89.98(12) . yes
C30A Cr1 O1A 93.88(11) . yes
C42A Cr1 P1A 93.71(11) . yes
C36A Cr1 P1A 97.71(10) . yes
C30A Cr1 P1A 160.02(10) . yes
O1A Cr1 P1A 73.92(7) . yes
C42A Cr1 P2A 82.90(10) . yes
C36A Cr1 P2A 160.72(10) . yes
C30A Cr1 P2A 101.20(10) . yes
O1A Cr1 P2A 89.37(7) . yes
P1A Cr1 P2A 63.67(3) . yes
N1A P1A C3A 105.38(16) . ?
N1A P1A C8A 104.71(16) . ?
C3A P1A C8A 105.16(17) . ?
N1A P1A Cr1 97.02(11) . ?
C3A P1A Cr1 104.99(12) . ?
C8A P1A Cr1 136.20(12) . ?
N1A P2A C15A 103.74(17) . ?
N1A P2A C22A 106.92(16) . ?
C15A P2A C22A 106.40(18) . ?
N1A P2A Cr1 90.67(11) . ?
C15A P2A Cr1 120.71(13) . ?
C22A P2A Cr1 123.86(13) . ?
C2A O1A C1A 116.0(3) . ?
C2A O1A Cr1 126.6(2) . ?
C1A O1A Cr1 117.0(2) . ?
C9A O2A C10A 118.2(3) . ?
C16A O3A C17A 116.6(3) . ?
C23A O4A C24A 117.9(3) . ?
C29A N1A P1A 123.6(3) . ?
C29A N1A P2A 122.4(2) . ?
P1A N1A P2A 105.52(16) . ?
C7A C2A C3A 121.3(4) . ?
C7A C2A O1A 122.2(3) . ?
C3A C2A O1A 116.6(3) . ?
C4A C3A C2A 118.0(4) . ?
C4A C3A P1A 124.1(3) . ?
C2A C3A P1A 117.9(3) . ?
C3A C4A C5A 122.0(4) . ?
C6A C5A C4A 118.7(4) . ?
C7A C6A C5A 120.9(4) . ?
C6A C7A C2A 119.1(4) . ?
C9A C8A C14A 118.4(3) . ?
C9A C8A P1A 120.3(3) . ?
C14A C8A P1A 121.3(3) . ?
O2A C9A C8A 115.6(3) . ?
O2A C9A C11A 124.0(3) . ?
C8A C9A C11A 120.4(3) . ?
C9A C11A C12A 120.4(4) . ?
C13A C12A C11A 119.6(4) . ?
C14A C13A C12A 120.5(4) . ?
C13A C14A C8A 120.6(4) . ?
C21A C15A C16A 118.0(4) . ?
C21A C15A P2A 120.3(3) . ?
C16A C15A P2A 121.2(3) . ?
O3A C16A C18A 124.4(4) . ?
O3A C16A C15A 114.5(3) . ?
C18A C16A C15A 121.0(4) . ?
C19A C18A C16A 119.8(4) . ?
C20A C19A C18A 120.1(4) . ?
C19A C20A C21A 119.8(4) . ?
C15A C21A C20A 121.3(4) . ?
C28A C22A C23A 118.5(4) . ?
C28A C22A P2A 116.3(3) . ?
C23A C22A P2A 125.2(3) . ?
O4A C23A C25A 123.8(4) . ?
O4A C23A C22A 116.6(3) . ?
C25A C23A C22A 119.6(4) . ?
C23A C25A C26A 120.3(4) . ?
C27A C26A C25A 120.9(4) . ?
C26A C27A C28A 119.4(4) . ?
C27A C28A C22A 121.2(4) . ?
C31A C30A C35A 114.6(3) . ?
C31A C30A Cr1 125.0(3) . ?
C35A C30A Cr1 120.1(3) . ?
C30A C31A C32A 123.7(4) . ?
C33A C32A C31A 119.5(4) . ?
C32A C33A C34A 119.5(4) . ?
C35A C34A C33A 119.8(4) . ?
C34A C35A C30A 122.9(4) . ?
C41A C36A C37A 114.6(4) . ?
C41A C36A Cr1 122.2(3) . ?
C37A C36A Cr1 123.1(3) . ?
C38A C37A C36A 122.7(4) . ?
C39A C38A C37A 120.5(4) . ?
C38A C39A C40A 119.2(4) . ?
C39A C40A C41A 119.4(4) . ?
C40A C41A C36A 123.5(4) . ?
C47A C42A C43A 115.2(3) . ?
C47A C42A Cr1 121.6(3) . ?
C43A C42A Cr1 123.1(3) . ?
C44A C43A C42A 123.0(4) . ?
C43A C44A C45A 119.8(4) . ?
C44A C45A C46A 119.3(4) . ?
C47A C46A C45A 119.8(4) . ?
C46A C47A C42A 122.8(4) . ?
C42B Cr2 C36B 92.86(15) . yes
C42B Cr2 C30B 96.62(15) . yes
C36B Cr2 C30B 99.25(15) . yes
C42B Cr2 O1B 168.94(13) . yes
C36B Cr2 O1B 90.87(13) . yes
C30B Cr2 O1B 93.04(12) . yes
C42B Cr2 P1B 95.52(11) . yes
C36B Cr2 P1B 97.63(11) . yes
C30B Cr2 P1B 158.64(12) . yes
O1B Cr2 P1B 73.66(7) . yes
C42B Cr2 P2B 83.95(11) . yes
C36B Cr2 P2B 161.18(11) . yes
C30B Cr2 P2B 99.55(11) . yes
O1B Cr2 P2B 89.16(7) . yes
P1B Cr2 P2B 64.37(4) . yes
N1B P1B C8B 103.94(17) . ?
N1B P1B C3B 104.72(17) . ?
C8B P1B C3B 105.26(18) . ?
N1B P1B Cr2 95.94(11) . ?
C8B P1B Cr2 138.16(13) . ?
C3B P1B Cr2 104.66(13) . ?
N1B P2B C15B 105.58(16) . ?
N1B P2B C22B 104.19(16) . ?
C15B P2B C22B 105.87(18) . ?
N1B P2B Cr2 91.62(11) . ?
C15B P2B Cr2 119.05(13) . ?
C22B P2B Cr2 126.03(14) . ?
C2B O1B C1B 115.6(3) . ?
C2B O1B Cr2 127.9(2) . ?
C1B O1B Cr2 115.8(2) . ?
C9B O2B C10B 118.7(3) . ?
C16B O3B C17B 118.4(3) . ?
C23B O4B C24B 119.3(3) . ?
C29B N1B P1B 121.3(2) . ?
C29B N1B P2B 122.6(2) . ?
P1B N1B P2B 105.92(17) . ?
C7B C2B O1B 123.2(4) . ?
C7B C2B C3B 120.5(4) . ?
O1B C2B C3B 116.3(4) . ?
C4B C3B C2B 118.3(4) . ?
C4B C3B P1B 124.3(3) . ?
C2B C3B P1B 117.4(3) . ?
C3B C4B C5B 121.3(4) . ?
C6B C5B C4B 119.0(4) . ?
C5B C6B C7B 121.1(4) . ?
C6B C7B C2B 119.8(4) . ?
C9B C8B C14B 118.7(4) . ?
C9B C8B P1B 119.9(3) . ?
C14B C8B P1B 121.3(3) . ?
O2B C9B C8B 115.5(3) . ?
O2B C9B C11B 124.3(4) . ?
C8B C9B C11B 120.1(4) . ?
C12B C11B C9B 120.2(4) . ?
C11B C12B C13B 120.3(4) . ?
C14B C13B C12B 119.3(4) . ?
C13B C14B C8B 121.2(4) . ?
C21B C15B C16B 117.6(4) . ?
C21B C15B P2B 121.2(3) . ?
C16B C15B P2B 121.0(3) . ?
O3B C16B C18B 124.1(4) . ?
O3B C16B C15B 115.1(3) . ?
C18B C16B C15B 120.8(4) . ?
C16B C18B C19B 119.7(4) . ?
C20B C19B C18B 120.2(4) . ?
C19B C20B C21B 120.4(4) . ?
C15B C21B C20B 121.3(4) . ?
C23B C22B C28B 117.5(4) . ?
C23B C22B P2B 124.4(3) . ?
C28B C22B P2B 118.1(3) . ?
O4B C23B C22B 116.2(4) . ?
O4B C23B C25B 122.9(4) . ?
C22B C23B C25B 120.8(4) . ?
C26B C25B C23B 119.2(4) . ?
C25B C26B C27B 120.9(4) . ?
C28B C27B C26B 119.3(4) . ?
C27B C28B C22B 122.2(4) . ?
C31B C30B C35B 114.0(4) . ?
C31B C30B Cr2 123.3(3) . ?
C35B C30B Cr2 122.6(3) . ?
C30B C31B C32B 123.4(4) . ?
C33B C32B C31B 119.4(4) . ?
C34B C33B C32B 119.0(4) . ?
C33B C34B C35B 121.0(4) . ?
C34B C35B C30B 123.0(4) . ?
C37B C36B C41B 114.5(4) . ?
C37B C36B Cr2 123.5(3) . ?
C41B C36B Cr2 122.0(3) . ?
C38B C37B C36B 123.7(4) . ?
C39B C38B C37B 119.6(4) . ?
C38B C39B C40B 119.3(4) . ?
C39B C40B C41B 119.5(4) . ?
C40B C41B C36B 123.4(4) . ?
C47B C42B C43B 115.0(4) . ?
C47B C42B Cr2 123.5(3) . ?
C43B C42B Cr2 121.5(3) . ?
C44B C43B C42B 122.7(4) . ?
C43B C44B C45B 120.9(4) . ?
C44B C45B C46B 118.1(4) . ?
C47B C46B C45B 120.7(4) . ?
C46B C47B C42B 122.6(4) . ?
Cl1 C1 Cl2 113.6(3) . ?
Cl4 C2 Cl3 110.5(2) . ?
Cl5 C3 Cl6 110.7(3) . ?
Cl8 C4 Cl7 111.8(3) . ?
Cl9 C5 Cl10 113.9(4) . ?
Cl12 C6 Cl11 120.1(7) . ?
Cl14 C7 Cl13 101.340(4) . ?
Cl15 C8 Cl16 130.592(3) . ?
Cl17 C9 Cl18 115.854(3) 2_666 ?
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
Cr1 C42A 2.041(4) . yes
Cr1 C36A 2.075(4) . yes
Cr1 C30A 2.101(4) . yes
Cr1 O1A 2.293(2) . yes
Cr1 P1A 2.4897(11) . yes
Cr1 P2A 2.6597(12) . yes
P1A N1A 1.700(3) . ?
P1A C3A 1.806(4) . ?
P1A C8A 1.814(4) . ?
P2A N1A 1.716(3) . ?
P2A C15A 1.810(4) . ?
P2A C22A 1.827(4) . ?
O1A C2A 1.391(4) . ?
O1A C1A 1.457(4) . ?
O2A C9A 1.356(4) . ?
O2A C10A 1.414(4) . ?
O3A C16A 1.369(4) . ?
O3A C17A 1.426(4) . ?
O4A C23A 1.362(4) . ?
O4A C24A 1.429(4) . ?
N1A C29A 1.472(4) . ?
C2A C7A 1.383(5) . ?
C2A C3A 1.391(5) . ?
C3A C4A 1.392(5) . ?
C4A C5A 1.372(5) . ?
C5A C6A 1.393(5) . ?
C6A C7A 1.383(5) . ?
C8A C9A 1.398(5) . ?
C8A C14A 1.395(5) . ?
C9A C11A 1.381(5) . ?
C11A C12A 1.380(5) . ?
C12A C13A 1.380(5) . ?
C13A C14A 1.378(5) . ?
C15A C21A 1.376(5) . ?
C15A C16A 1.409(5) . ?
C16A C18A 1.369(5) . ?
C18A C19A 1.384(5) . ?
C19A C20A 1.380(5) . ?
C20A C21A 1.382(5) . ?
C22A C28A 1.393(5) . ?
C22A C23A 1.402(5) . ?
C23A C25A 1.388(5) . ?
C25A C26A 1.364(6) . ?
C26A C27A 1.377(6) . ?
C27A C28A 1.373(5) . ?
C30A C31A 1.396(5) . ?
C30A C35A 1.410(5) . ?
C31A C32A 1.389(5) . ?
C32A C33A 1.382(5) . ?
C33A C34A 1.385(5) . ?
C34A C35A 1.390(5) . ?
C36A C41A 1.401(5) . ?
C36A C37A 1.412(5) . ?
C37A C38A 1.380(5) . ?
C38A C39A 1.381(5) . ?
C39A C40A 1.387(5) . ?
C40A C41A 1.390(5) . ?
C42A C47A 1.405(5) . ?
C42A C43A 1.407(5) . ?
C43A C44A 1.372(5) . ?
C44A C45A 1.398(5) . ?
C45A C46A 1.382(5) . ?
C46A C47A 1.386(5) . ?
Cr2 C42B 2.060(4) . yes
Cr2 C36B 2.081(4) . yes
Cr2 C30B 2.092(4) . yes
Cr2 O1B 2.279(3) . yes
Cr2 P1B 2.5044(12) . yes
Cr2 P2B 2.6164(12) . yes
P1B N1B 1.702(3) . ?
P1B C8B 1.819(4) . ?
P1B C3B 1.819(4) . ?
P2B N1B 1.718(3) . ?
P2B C15B 1.807(4) . ?
P2B C22B 1.816(4) . ?
O1B C2B 1.383(4) . ?
O1B C1B 1.454(4) . ?
O2B C9B 1.372(4) . ?
O2B C10B 1.419(4) . ?
O3B C16B 1.367(4) . ?
O3B C17B 1.421(4) . ?
O4B C23B 1.365(4) . ?
O4B C24B 1.412(4) . ?
N1B C29B 1.479(5) . ?
C2B C7B 1.391(5) . ?
C2B C3B 1.398(5) . ?
C3B C4B 1.395(5) . ?
C4B C5B 1.386(5) . ?
C5B C6B 1.384(6) . ?
C6B C7B 1.372(6) . ?
C8B C9B 1.382(5) . ?
C8B C14B 1.383(5) . ?
C9B C11B 1.387(5) . ?
C11B C12B 1.373(5) . ?
C12B C13B 1.374(5) . ?
C13B C14B 1.381(5) . ?
C15B C21B 1.393(5) . ?
C15B C16B 1.406(5) . ?
C16B C18B 1.389(5) . ?
C18B C19B 1.387(5) . ?
C19B C20B 1.368(5) . ?
C20B C21B 1.381(5) . ?
C22B C23B 1.408(5) . ?
C22B C28B 1.388(5) . ?
C23B C25B 1.395(5) . ?
C25B C26B 1.384(6) . ?
C26B C27B 1.379(6) . ?
C27B C28B 1.377(5) . ?
C30B C31B 1.388(5) . ?
C30B C35B 1.404(5) . ?
C31B C32B 1.399(5) . ?
C32B C33B 1.372(5) . ?
C33B C34B 1.359(5) . ?
C34B C35B 1.375(5) . ?
C36B C37B 1.399(5) . ?
C36B C41B 1.408(5) . ?
C37B C38B 1.392(5) . ?
C38B C39B 1.379(5) . ?
C39B C40B 1.400(5) . ?
C40B C41B 1.383(5) . ?
C42B C47B 1.400(5) . ?
C42B C43B 1.404(5) . ?
C43B C44B 1.378(5) . ?
C44B C45B 1.374(5) . ?
C45B C46B 1.392(5) . ?
C46B C47B 1.378(5) . ?
Cl1 C1 1.721(6) . ?
Cl2 C1 1.733(5) . ?
Cl3 C2 1.767(4) . ?
Cl4 C2 1.762(4) . ?
Cl5 C3 1.706(6) . ?
Cl6 C3 1.761(5) . ?
Cl7 C4 1.737(5) . ?
Cl8 C4 1.764(5) . ?
Cl9 C5 1.715(7) . ?
Cl10 C5 1.726(7) . ?
Cl11 C6 1.634(12) . ?
Cl12 C6 1.731(12) . ?
Cl13 C7 1.8092 . ?
Cl14 C7 1.7016 . ?
Cl15 C8 1.8406 . ?
Cl16 C8 1.9882 . ?
Cl17 C9 1.7424 2_666 ?
Cl18 C9 1.8052 . ?
C9 Cl17 1.7424 2_666 ?
