#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:37:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178908 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/37/4113709.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_4113709
loop_
_publ_author_name
'F. Albert Cotton'
'James P. Donahue'
'Carlos A. Murillo'
_publ_section_title
;
 Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and
 Chromophoric Centers: Syntheses, Structures, and Electrochemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5436
_journal_page_last               5450
_journal_paper_doi               10.1021/ja029101i
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety
;
 [[Mo2 (H3 C O C6 H4 N)2 C H)3]2 (cis,cis - O2 C (C H C H)2 C O2)]
 . (Cl C H2 CH2 Cl)3.5 . (H3 C H2 C O C H2 C H3)
;
_chemical_formula_sum            'C107 H118 Cl7 Mo4 N12 O17'
_chemical_formula_weight         2476.04
_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                92.967(2)
_cell_angle_beta                 100.522(2)
_cell_angle_gamma                104.761(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6789(12)
_cell_length_b                   13.8688(12)
_cell_length_c                   30.866(3)
_cell_measurement_reflns_used    7152
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.476
_cell_measurement_theta_min      2.401
_cell_volume                     5537.3(9)
_computing_cell_refinement       'SAINT V. 6.02'
_computing_data_collection       'SMART V. 5.059'
_computing_data_reduction        'SAINT V. 6.02'
_computing_molecular_graphics    'SHELXTL V. 5.03 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_device_type  'area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25579
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             2534
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.126
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1313
_refine_ls_number_reflns         14284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.133
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1152P)²+23.9023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2215
_reflns_number_gt                11105
_reflns_number_total             14284
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja029101isi20030123_021228_16.cif
_cod_data_source_block           xl
_cod_original_cell_volume        5537.3(8)
_cod_database_code               4113709
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
Mo1 Mo -0.52183(6) 0.61963(5) 0.87395(2) 0.0332(2) Uani 1 1 d .
Mo2 Mo -0.47897(6) 0.51741(5) 0.83430(2) 0.0337(2) Uani 1 1 d .
Mo3 Mo -0.06346(5) 0.98027(5) 0.66268(2) 0.0306(2) Uani 1 1 d .
Mo4 Mo -0.00506(6) 0.87116(5) 0.63557(2) 0.0333(2) Uani 1 1 d .
O1 O -0.4460(4) 0.7438(4) 0.84266(19) 0.0380(14) Uani 1 1 d .
O2 O -0.3974(4) 0.6336(4) 0.80205(19) 0.0385(14) Uani 1 1 d .
O3 O -0.1462(4) 0.8757(4) 0.70028(17) 0.0325(13) Uani 1 1 d .
O4 O -0.0828(4) 0.7603(4) 0.67150(19) 0.0382(14) Uani 1 1 d .
O5 O -0.9502(5) 0.8192(5) 0.8520(2) 0.0587(18) Uani 1 1 d .
O6 O -0.6663(6) 0.2863(6) 0.6180(2) 0.070(2) Uani 1 1 d .
O7 O -0.7849(6) 0.5842(6) 1.0472(2) 0.074(2) Uani 1 1 d .
O8 O -0.5571(7) -0.0008(5) 0.8099(4) 0.096(3) Uani 1 1 d .
O9 O -0.2674(8) 0.9549(6) 1.0609(3) 0.100(3) Uani 1 1 d .
O10 O -0.0441(5) 0.3887(5) 0.8090(3) 0.067(2) Uani 1 1 d .
O11 O 0.1013(5) 1.2743(5) 0.8710(2) 0.0616(19) Uani 1 1 d .
O12 O 0.3957(12) 0.6595(11) 0.6836(5) 0.162(6) Uani 1 1 d .
O13 O -0.0240(7) 1.4845(5) 0.6400(3) 0.079(2) Uani 1 1 d .
O14 O 0.2388(7) 0.8085(6) 0.4655(3) 0.080(2) Uani 1 1 d .
O15 O -0.5266(6) 1.0985(6) 0.6341(3) 0.084(3) Uani 1 1 d .
O16 O -0.1649(8) 0.4950(6) 0.4619(3) 0.090(3) Uani 1 1 d .
N1 N -0.6622(5) 0.6100(5) 0.8263(2) 0.0347(16) Uani 1 1 d .
N2 N -0.6102(5) 0.5022(5) 0.7821(2) 0.0353(16) Uani 1 1 d .
N3 N -0.5969(5) 0.5037(5) 0.9086(2) 0.0338(16) Uani 1 1 d .
N4 N -0.5548(5) 0.3923(5) 0.8641(2) 0.0348(16) Uani 1 1 d .
N5 N -0.3773(5) 0.6518(5) 0.9214(2) 0.0400(18) Uani 1 1 d .
N6 N -0.3328(5) 0.5375(5) 0.8780(2) 0.0397(18) Uani 1 1 d .
N7 N 0.0622(5) 1.0202(5) 0.7194(2) 0.0305(15) Uani 1 1 d .
N8 N 0.1264(5) 0.9004(5) 0.6891(2) 0.0364(16) Uani 1 1 d .
N9 N 0.0138(5) 1.0924(5) 0.6263(2) 0.0349(16) Uani 1 1 d .
N10 N 0.0749(5) 0.9708(5) 0.5954(2) 0.0362(16) Uani 1 1 d .
N11 N -0.2014(5) 0.9398(5) 0.6123(2) 0.0349(16) Uani 1 1 d .
N12 N -0.1367(5) 0.8209(5) 0.5831(2) 0.0371(17) Uani 1 1 d .
C1 C -0.3976(7) 0.7225(6) 0.8136(3) 0.041(2) Uani 1 1 d .
C2 C -0.1390(7) 0.7855(6) 0.6960(3) 0.036(2) Uani 1 1 d .
C3 C -0.3384(8) 0.8083(7) 0.7942(3) 0.055(3) Uani 1 1 d .
H3 H -0.3450 0.8713 0.8027 0.066 Uiso 1 1 calc R
C4 C -0.1947(8) 0.7075(6) 0.7194(3) 0.052(3) Uani 1 1 d .
H4 H -0.1876 0.6436 0.7131 0.063 Uiso 1 1 calc R
C5 C -0.2766(8) 0.8040(7) 0.7660(4) 0.060(3) Uani 1 1 d .
H5 H -0.2444 0.8644 0.7565 0.071 Uiso 1 1 calc R
C6 C -0.2543(8) 0.7149(7) 0.7484(3) 0.057(3) Uani 1 1 d .
H6 H -0.2855 0.6552 0.7587 0.068 Uiso 1 1 calc R
C7 C -0.6758(7) 0.5546(6) 0.7884(3) 0.040(2) Uani 1 1 d .
H7 H -0.7321 0.5524 0.7659 0.048 Uiso 1 1 calc R
C8 C -0.7329(6) 0.6684(6) 0.8307(3) 0.036(2) Uani 1 1 d .
C9 C -0.7840(7) 0.7063(7) 0.7956(3) 0.048(2) Uani 1 1 d .
H9 H -0.7697 0.6980 0.7676 0.057 Uiso 1 1 calc R
C10 C -0.8574(7) 0.7573(7) 0.8021(3) 0.051(2) Uani 1 1 d .
H10 H -0.8925 0.7809 0.7780 0.061 Uiso 1 1 calc R
C11 C -0.8784(7) 0.7731(6) 0.8433(3) 0.044(2) Uani 1 1 d .
C12 C -0.8242(8) 0.7400(7) 0.8787(3) 0.053(3) Uani 1 1 d .
H12 H -0.8361 0.7522 0.9069 0.064 Uiso 1 1 calc R
C13 C -0.7524(7) 0.6891(7) 0.8730(3) 0.045(2) Uani 1 1 d .
H13 H -0.7162 0.6679 0.8975 0.054 Uiso 1 1 calc R
C14 C -0.9994(11) 0.8615(12) 0.8178(4) 0.101(5) Uani 1 1 d .
H14A H -0.9492 0.9124 0.8077 0.151 Uiso 1 1 calc R
H14B H -1.0483 0.8909 0.8283 0.151 Uiso 1 1 calc R
H14C H -1.0347 0.8106 0.7938 0.151 Uiso 1 1 calc R
C15 C -0.6266(7) 0.4453(6) 0.7402(3) 0.043(2) Uani 1 1 d .
C16 C -0.7227(8) 0.3924(7) 0.7171(3) 0.054(3) Uani 1 1 d .
H16 H -0.7810 0.3916 0.7287 0.064 Uiso 1 1 calc R
C17 C -0.7319(8) 0.3406(8) 0.6766(4) 0.063(3) Uani 1 1 d .
H17 H -0.7969 0.3046 0.6611 0.075 Uiso 1 1 calc R
C18 C -0.6472(9) 0.3410(7) 0.6589(3) 0.055(3) Uani 1 1 d .
C19 C -0.5513(8) 0.3900(7) 0.6826(3) 0.052(2) Uani 1 1 d .
H19 H -0.4931 0.3880 0.6714 0.062 Uiso 1 1 calc R
C20 C -0.5407(7) 0.4425(7) 0.7230(3) 0.047(2) Uani 1 1 d .
H20 H -0.4752 0.4764 0.7389 0.056 Uiso 1 1 calc R
C21 C -0.5811(11) 0.2981(11) 0.5959(4) 0.089(4) Uani 1 1 d .
H21A H -0.5468 0.3680 0.5970 0.133 Uiso 1 1 calc R
H21B H -0.6061 0.2702 0.5655 0.133 Uiso 1 1 calc R
H21C H -0.5334 0.2638 0.6103 0.133 Uiso 1 1 calc R
C22 C -0.6014(6) 0.4110(6) 0.8961(3) 0.037(2) Uani 1 1 d .
H22 H -0.6371 0.3588 0.9097 0.045 Uiso 1 1 calc R
C23 C -0.6501(6) 0.5215(6) 0.9431(3) 0.035(2) Uani 1 1 d .
C24 C -0.7536(7) 0.4892(7) 0.9379(3) 0.044(2) Uani 1 1 d .
H24 H -0.7923 0.4519 0.9116 0.053 Uiso 1 1 calc R
C25 C -0.8041(7) 0.5109(7) 0.9714(3) 0.049(2) Uani 1 1 d .
H25 H -0.8758 0.4917 0.9670 0.059 Uiso 1 1 calc R
C26 C -0.7443(8) 0.5620(7) 1.0116(3) 0.054(3) Uani 1 1 d .
C27 C -0.6392(8) 0.5900(8) 1.0174(4) 0.064(3) Uani 1 1 d .
H27 H -0.5993 0.6208 1.0447 0.077 Uiso 1 1 calc R
C28 C -0.5928(8) 0.5731(8) 0.9836(3) 0.058(3) Uani 1 1 d .
H28 H -0.5214 0.5962 0.9875 0.069 Uiso 1 1 calc R
C29 C -0.8896(9) 0.5529(10) 1.0441(4) 0.084(4) Uani 1 1 d .
H29A H -0.9233 0.5839 1.0209 0.125 Uiso 1 1 calc R
H29B H -0.9062 0.5716 1.0717 0.125 Uiso 1 1 calc R
H29C H -0.9128 0.4814 1.0375 0.125 Uiso 1 1 calc R
C30 C -0.5533(6) 0.2913(6) 0.8529(3) 0.039(2) Uani 1 1 d .
C31 C -0.5526(7) 0.2600(6) 0.8096(3) 0.048(2) Uani 1 1 d .
H31 H -0.5520 0.3061 0.7887 0.057 Uiso 1 1 calc R
C32 C -0.5528(8) 0.1647(7) 0.7962(4) 0.059(3) Uani 1 1 d .
H32 H -0.5521 0.1468 0.7668 0.070 Uiso 1 1 calc R
C33 C -0.5541(8) 0.0956(7) 0.8263(5) 0.064(3) Uani 1 1 d .
C34 C -0.5546(9) 0.1217(7) 0.8701(5) 0.069(3) Uani 1 1 d .
H34 H -0.5565 0.0744 0.8904 0.083 Uiso 1 1 calc R
C35 C -0.5524(8) 0.2216(7) 0.8835(4) 0.057(3) Uani 1 1 d .
H35 H -0.5502 0.2407 0.9131 0.068 Uiso 1 1 calc R
C36 C -0.5674(12) -0.0768(8) 0.8392(6) 0.116(6) Uani 1 1 d .
H36A H -0.5044 -0.0652 0.8609 0.174 Uiso 1 1 calc R
H36B H -0.5815 -0.1411 0.8227 0.174 Uiso 1 1 calc R
H36C H -0.6232 -0.0754 0.8539 0.174 Uiso 1 1 calc R
C37 C -0.3082(7) 0.6076(6) 0.9116(3) 0.041(2) Uani 1 1 d .
H37 H -0.2415 0.6261 0.9286 0.049 Uiso 1 1 calc R
C38 C -0.3472(7) 0.7259(6) 0.9576(3) 0.044(2) Uani 1 1 d .
C39 C -0.2897(7) 0.7154(7) 0.9973(3) 0.045(2) Uani 1 1 d .
H39 H -0.2697 0.6565 1.0007 0.054 Uiso 1 1 calc R
C40 C -0.2602(7) 0.7896(7) 1.0328(3) 0.050(2) Uani 1 1 d .
H40 H -0.2199 0.7808 1.0592 0.060 Uiso 1 1 calc R
C41 C -0.2909(10) 0.8752(8) 1.0285(3) 0.069(3) Uani 1 1 d .
C42 C -0.3499(13) 0.8870(9) 0.9892(4) 0.108(6) Uani 1 1 d .
H42 H -0.3722 0.9448 0.9865 0.130 Uiso 1 1 calc R
C43 C -0.3765(11) 0.8150(8) 0.9539(4) 0.082(4) Uani 1 1 d .
H43 H -0.4144 0.8256 0.9272 0.098 Uiso 1 1 calc R
C44 C -0.2032(10) 0.9472(9) 1.1013(4) 0.086(4) Uani 1 1 d .
H44A H -0.2345 0.8877 1.1136 0.129 Uiso 1 1 calc R
H44B H -0.1943 1.0049 1.1216 0.129 Uiso 1 1 calc R
H44C H -0.1372 0.9437 1.0959 0.129 Uiso 1 1 calc R
C45 C -0.2537(7) 0.5046(6) 0.8618(3) 0.042(2) Uani 1 1 d .
C46 C -0.2725(7) 0.4005(7) 0.8501(3) 0.051(2) Uani 1 1 d .
H46 H -0.3328 0.3553 0.8538 0.061 Uiso 1 1 calc R
C47 C -0.1989(7) 0.3681(7) 0.8332(4) 0.056(3) Uani 1 1 d .
H47 H -0.2104 0.2998 0.8255 0.067 Uiso 1 1 calc R
C48 C -0.1105(7) 0.4317(7) 0.8273(3) 0.052(3) Uani 1 1 d .
C49 C -0.0920(8) 0.5341(7) 0.8385(3) 0.053(3) Uani 1 1 d .
H49 H -0.0317 0.5789 0.8346 0.064 Uiso 1 1 calc R
C50 C -0.1651(7) 0.5673(7) 0.8554(3) 0.052(3) Uani 1 1 d .
H50 H -0.1533 0.6357 0.8628 0.062 Uiso 1 1 calc R
C51 C 0.0525(8) 0.4515(8) 0.8058(4) 0.070(3) Uani 1 1 d .
H51A H 0.0423 0.5033 0.7874 0.106 Uiso 1 1 calc R
H51B H 0.0908 0.4126 0.7929 0.106 Uiso 1 1 calc R
H51C H 0.0901 0.4811 0.8348 0.106 Uiso 1 1 calc R
C52 C 0.1336(7) 0.9694(6) 0.7216(3) 0.039(2) Uani 1 1 d .
H52 H 0.1881 0.9825 0.7459 0.047 Uiso 1 1 calc R
C53 C 0.0700(6) 1.0884(6) 0.7569(3) 0.035(2) Uani 1 1 d .
C54 C -0.0153(7) 1.0840(6) 0.7748(3) 0.040(2) Uani 1 1 d .
H54 H -0.0782 1.0394 0.7615 0.048 Uiso 1 1 calc R
C55 C -0.0085(7) 1.1463(7) 0.8131(3) 0.046(2) Uani 1 1 d .
H55 H -0.0665 1.1424 0.8254 0.055 Uiso 1 1 calc R
C56 C 0.0842(7) 1.2132(6) 0.8324(3) 0.045(2) Uani 1 1 d .
C57 C 0.1683(7) 1.2214(7) 0.8127(3) 0.053(3) Uani 1 1 d .
H57 H 0.2302 1.2686 0.8250 0.064 Uiso 1 1 calc R
C58 C 0.1613(7) 1.1598(7) 0.7747(3) 0.047(2) Uani 1 1 d .
H58 H 0.2179 1.1666 0.7612 0.056 Uiso 1 1 calc R
C59 C 0.0183(8) 1.2603(8) 0.8953(3) 0.065(3) Uani 1 1 d .
H59A H -0.0374 1.2824 0.8790 0.097 Uiso 1 1 calc R
H59B H 0.0432 1.2987 0.9238 0.097 Uiso 1 1 calc R
H59C H -0.0058 1.1906 0.8991 0.097 Uiso 1 1 calc R
C60 C 0.2011(7) 0.8439(7) 0.6923(3) 0.043(2) Uani 1 1 d .
C61 C 0.3011(9) 0.8816(10) 0.7101(4) 0.075(3) Uani 1 1 d .
H61 H 0.3258 0.9468 0.7240 0.090 Uiso 1 1 calc R
C62 C 0.3720(10) 0.8179(15) 0.7074(5) 0.108(6) Uani 1 1 d .
H62 H 0.4426 0.8419 0.7184 0.129 Uiso 1 1 calc R
C63 C 0.3277(15) 0.7201(12) 0.6874(5) 0.084(4) Uani 1 1 d .
C64 C 0.2331(15) 0.6850(12) 0.6746(4) 0.091(5) Uani 1 1 d .
H64 H 0.2066 0.6175 0.6641 0.109 Uiso 1 1 calc R
C65 C 0.1683(10) 0.7435(9) 0.6758(3) 0.068(3) Uani 1 1 d .
H65 H 0.0981 0.7151 0.6649 0.082 Uiso 1 1 calc R
C66 C 0.4850(14) 0.6841(15) 0.6882(7) 0.160(10) Uani 1 1 d .
H66A H 0.5080 0.7556 0.6883 0.241 Uiso 1 1 calc R
H66B H 0.5053 0.6523 0.6642 0.241 Uiso 1 1 calc R
H66C H 0.5156 0.6648 0.7157 0.241 Uiso 1 1 calc R
C67 C 0.0685(7) 1.0653(6) 0.5989(3) 0.038(2) Uani 1 1 d .
H67 H 0.1021 1.1118 0.5822 0.046 Uiso 1 1 calc R
C68 C 0.0059(6) 1.1931(6) 0.6292(3) 0.037(2) Uani 1 1 d .
C69 C -0.0070(7) 1.2351(6) 0.6684(3) 0.045(2) Uani 1 1 d .
H69 H -0.0088 1.1970 0.6924 0.054 Uiso 1 1 calc R
C70 C -0.0176(7) 1.3311(6) 0.6740(3) 0.049(2) Uani 1 1 d .
H70 H -0.0266 1.3568 0.7009 0.059 Uiso 1 1 calc R
C71 C -0.0146(7) 1.3879(7) 0.6388(4) 0.053(3) Uani 1 1 d .
C72 C -0.0023(8) 1.3469(7) 0.5988(4) 0.058(3) Uani 1 1 d .
H72 H -0.0004 1.3852 0.5749 0.069 Uiso 1 1 calc R
C73 C 0.0070(8) 1.2510(7) 0.5939(3) 0.052(2) Uani 1 1 d .
H73 H 0.0140 1.2245 0.5667 0.062 Uiso 1 1 calc R
C74 C -0.0346(12) 1.5264(8) 0.6813(5) 0.104(5) Uani 1 1 d .
H74A H -0.0923 1.4835 0.6907 0.155 Uiso 1 1 calc R
H74B H -0.0460 1.5914 0.6782 0.155 Uiso 1 1 calc R
H74C H 0.0272 1.5325 0.7031 0.155 Uiso 1 1 calc R
C75 C 0.1224(7) 0.9337(7) 0.5629(3) 0.040(2) Uani 1 1 d .
C76 C 0.1270(7) 0.9724(7) 0.5227(3) 0.050(2) Uani 1 1 d .
H76 H 0.1026 1.0282 0.5169 0.060 Uiso 1 1 calc R
C77 C 0.1664(8) 0.9307(7) 0.4916(3) 0.055(3) Uani 1 1 d .
H77 H 0.1705 0.9591 0.4651 0.066 Uiso 1 1 calc R
C78 C 0.2007(8) 0.8459(7) 0.4991(3) 0.049(2) Uani 1 1 d .
C79 C 0.1946(8) 0.8069(8) 0.5374(3) 0.059(3) Uani 1 1 d .
H79 H 0.2163 0.7495 0.5426 0.071 Uiso 1 1 calc R
C80 C 0.1563(8) 0.8510(7) 0.5695(3) 0.055(3) Uani 1 1 d .
H80 H 0.1538 0.8232 0.5962 0.065 Uiso 1 1 calc R
C81 C 0.2668(12) 0.7161(10) 0.4709(5) 0.096(5) Uani 1 1 d .
H81A H 0.3280 0.7276 0.4935 0.144 Uiso 1 1 calc R
H81B H 0.2796 0.6912 0.4435 0.144 Uiso 1 1 calc R
H81C H 0.2114 0.6677 0.4793 0.144 Uiso 1 1 calc R
C82 C -0.2131(7) 0.8607(6) 0.5827(3) 0.037(2) Uani 1 1 d .
H82 H -0.2749 0.8349 0.5624 0.045 Uiso 1 1 calc R
C83 C -0.2890(7) 0.9751(6) 0.6158(3) 0.042(2) Uani 1 1 d .
C84 C -0.2776(7) 1.0784(7) 0.6194(3) 0.051(2) Uani 1 1 d .
H84 H -0.2142 1.1225 0.6187 0.061 Uiso 1 1 calc R
C85 C -0.3605(7) 1.1155(8) 0.6242(3) 0.054(3) Uani 1 1 d .
H85 H -0.3521 1.1844 0.6259 0.065 Uiso 1 1 calc R
C86 C -0.4540(7) 1.0534(8) 0.6263(4) 0.056(3) Uani 1 1 d .
C87 C -0.4654(9) 0.9519(9) 0.6225(4) 0.074(3) Uani 1 1 d .
H87 H -0.5291 0.9081 0.6231 0.088 Uiso 1 1 calc R
C88 C -0.3837(8) 0.9142(8) 0.6177(4) 0.059(3) Uani 1 1 d .
H88 H -0.3931 0.8452 0.6158 0.071 Uiso 1 1 calc R
C89 C -0.6323(10) 1.0395(12) 0.6228(6) 0.111(5) Uani 1 1 d .
H89A H -0.6513 1.0206 0.5914 0.167 Uiso 1 1 calc R
H89B H -0.6761 1.0783 0.6313 0.167 Uiso 1 1 calc R
H89C H -0.6402 0.9804 0.6381 0.167 Uiso 1 1 calc R
C90 C -0.1460(7) 0.7405(6) 0.5499(3) 0.044(2) Uani 1 1 d .
C91 C -0.1934(8) 0.7356(7) 0.5073(3) 0.051(2) Uani 1 1 d .
H91 H -0.2215 0.7872 0.4980 0.062 Uiso 1 1 calc R
C92 C -0.2013(8) 0.6544(8) 0.4766(3) 0.060(3) Uani 1 1 d .
H92 H -0.2359 0.6514 0.4475 0.072 Uiso 1 1 calc R
C93 C -0.1583(10) 0.5808(7) 0.4897(3) 0.064(3) Uani 1 1 d .
C94 C -0.1055(9) 0.5848(7) 0.5324(4) 0.066(3) Uani 1 1 d .
H94 H -0.0741 0.5348 0.5409 0.080 Uiso 1 1 calc R
C95 C -0.0999(9) 0.6639(7) 0.5625(3) 0.060(3) Uani 1 1 d .
H95 H -0.0651 0.6666 0.5916 0.072 Uiso 1 1 calc R
C96 C -0.2336(13) 0.4770(10) 0.4215(4) 0.105(5) Uani 1 1 d .
H96A H -0.3021 0.4707 0.4264 0.158 Uiso 1 1 calc R
H96B H -0.2313 0.4160 0.4060 0.158 Uiso 1 1 calc R
H96C H -0.2149 0.5317 0.4042 0.158 Uiso 1 1 calc R
Cl1 Cl -0.3031(4) 1.0737(5) 0.7565(2) 0.164(2) Uani 1 1 d .
Cl2 Cl -0.2808(4) 1.3586(4) 0.71041(19) 0.1424(18) Uani 1 1 d .
Cl3 Cl -1.0025(4) 0.7380(4) 0.97741(18) 0.1418(17) Uani 1 1 d .
Cl4 Cl -1.0825(7) 0.9856(5) 0.9212(3) 0.222(4) Uani 1 1 d .
Cl5 Cl -0.3017(8) 1.4838(7) 0.6189(3) 0.250(4) Uani 1 1 d .
Cl6 Cl -0.4701(7) 1.6443(7) 0.5404(4) 0.257(4) Uani 1 1 d .
Cl7 Cl -0.5509(3) 0.1314(3) 0.50908(13) 0.1165(14) Uani 1 1 d .
C97 C -0.2498(12) 1.1998(15) 0.7329(5) 0.132(7) Uani 1 1 d .
H97A H -0.1891 1.2425 0.7527 0.158 Uiso 1 1 calc R
H97B H -0.2343 1.1893 0.7038 0.158 Uiso 1 1 calc R
C98 C -0.3343(13) 1.237(2) 0.7309(6) 0.184(12) Uani 1 1 d .
H98A H -0.3511 1.2461 0.7598 0.221 Uiso 1 1 calc R
H98B H -0.3944 1.1962 0.7103 0.221 Uiso 1 1 calc R
C99 C -1.001(2) 0.850(2) 0.9590(10) 0.207(15) Uani 1 1 d .
H99A H -0.9700 0.9012 0.9839 0.249 Uiso 1 1 calc R
H99B H -0.9563 0.8613 0.9378 0.249 Uiso 1 1 calc R
C100 C -1.080(2) 0.8647(17) 0.9424(10) 0.186(12) Uani 1 1 d .
H10A H -1.1242 0.8539 0.9638 0.224 Uiso 1 1 calc R
H10B H -1.1111 0.8130 0.9178 0.224 Uiso 1 1 calc R
C101 C -0.368(2) 1.5794(16) 0.5982(10) 0.191(12) Uani 1 1 d .
H10C H -0.4271 1.5787 0.6112 0.229 Uiso 1 1 calc R
H10D H -0.3210 1.6464 0.6030 0.229 Uiso 1 1 calc R
C102 C -0.396(3) 1.542(2) 0.5527(12) 0.246(17) Uani 1 1 d .
H10E H -0.4406 1.4740 0.5472 0.295 Uiso 1 1 calc R
H10F H -0.3380 1.5487 0.5382 0.295 Uiso 1 1 calc R
C103 C -0.5500(11) 0.0023(14) 0.4974(6) 0.121(6) Uani 1 1 d .
H10G H -0.5846 -0.0391 0.5174 0.146 Uiso 1 1 calc R
H10H H -0.5864 -0.0226 0.4673 0.146 Uiso 1 1 calc R
O17 O -0.6705(17) 0.8647(16) 1.0443(8) 0.242(9) Uiso 1 1 d .
C104 C -0.616(2) 0.846(2) 0.9855(9) 0.222(12) Uiso 1 1 d .
H10I H -0.5630 0.8291 1.0061 0.334 Uiso 1 1 calc R
H10J H -0.5936 0.9148 0.9802 0.334 Uiso 1 1 calc R
H10K H -0.6308 0.8039 0.9581 0.334 Uiso 1 1 calc R
C105 C -0.6949(10) 0.8326(10) 1.0009(4) 0.076(3) Uiso 1 1 d .
H10L H -0.7312 0.7619 0.9967 0.092 Uiso 1 1 calc R
H10M H -0.7403 0.8688 0.9855 0.092 Uiso 1 1 calc R
C106 C -0.734(3) 0.863(2) 1.0791(11) 0.246(14) Uiso 1 1 d .
H10N H -0.7699 0.7927 1.0773 0.295 Uiso 1 1 calc R
H10O H -0.7868 0.8943 1.0653 0.295 Uiso 1 1 calc R
C107 C -0.7220(10) 0.8978(10) 1.1293(4) 0.089(4) Uiso 1 1 d .
H10P H -0.7638 0.8460 1.1428 0.133 Uiso 1 1 calc R
H10Q H -0.7438 0.9580 1.1323 0.133 Uiso 1 1 calc R
H10R H -0.6510 0.9104 1.1438 0.133 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'
Mo Mo -1.6832 0.6857 '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
Mo2 Mo1 N3 91.68(19) . y
Mo2 Mo1 O1 92.07(15) . y
N3 Mo1 O1 176.1(2) . y
Mo2 Mo1 N5 92.5(2) . y
N3 Mo1 N5 93.4(3) . y
O1 Mo1 N5 85.3(2) . y
Mo2 Mo1 N1 92.49(18) . y
N3 Mo1 N1 92.8(2) . y
O1 Mo1 N1 88.3(2) . y
N5 Mo1 N1 172.0(3) . y
Mo1 Mo2 O2 91.74(15) . y
Mo1 Mo2 N4 93.07(19) . y
O2 Mo2 N4 175.1(2) . y
Mo1 Mo2 N2 93.09(18) . y
O2 Mo2 N2 87.7(2) . y
N4 Mo2 N2 93.0(3) . y
Mo1 Mo2 N6 92.9(2) . y
O2 Mo2 N6 84.6(2) . y
N4 Mo2 N6 94.2(3) . y
N2 Mo2 N6 170.3(3) . y
Mo4 Mo3 O3 91.75(14) . y
Mo4 Mo3 N9 92.25(18) . y
O3 Mo3 N9 175.9(2) . y
Mo4 Mo3 N11 92.27(18) . y
O3 Mo3 N11 86.5(2) . y
N9 Mo3 N11 92.7(3) . y
Mo4 Mo3 N7 92.69(17) . y
O3 Mo3 N7 87.8(2) . y
N9 Mo3 N7 92.6(3) . y
N11 Mo3 N7 172.6(3) . y
Mo3 Mo4 O4 91.90(15) . y
Mo3 Mo4 N12 92.89(19) . y
O4 Mo4 N12 86.8(2) . y
Mo3 Mo4 N10 93.47(18) . y
O4 Mo4 N10 174.4(2) . y
N12 Mo4 N10 91.4(3) . y
Mo3 Mo4 N8 92.97(18) . y
O4 Mo4 N8 87.8(2) . y
N12 Mo4 N8 172.1(3) . y
N10 Mo4 N8 93.6(3) . y
C1 O1 Mo1 115.7(5) . y
C1 O2 Mo2 117.6(6) . y
C2 O3 Mo3 117.0(5) . y
C2 O4 Mo4 117.9(5) . y
C11 O5 C14 117.9(8) . n
C18 O6 C21 116.6(9) . n
C29 O7 C26 119.0(9) . n
C33 O8 C36 117.8(11) . n
C41 O9 C44 116.5(10) . n
C48 O10 C51 117.8(8) . n
C56 O11 C59 117.3(7) . n
C66 O12 C63 128(2) . n
C71 O13 C74 115.9(9) . n
C78 O14 C81 117.2(9) . n
C86 O15 C89 117.2(10) . n
C96 O16 C93 117.8(10) . n
C7 N1 C8 118.5(7) . y
C7 N1 Mo1 116.4(6) . y
C8 N1 Mo1 124.6(5) . y
C7 N2 C15 118.7(7) . y
C7 N2 Mo2 117.2(6) . y
C15 N2 Mo2 124.0(5) . y
C22 N3 C23 117.9(7) . y
C22 N3 Mo1 118.8(6) . y
C23 N3 Mo1 123.2(5) . y
C22 N4 C30 118.9(7) . y
C22 N4 Mo2 117.1(5) . y
C30 N4 Mo2 123.9(5) . y
C37 N5 C38 118.4(7) . y
C37 N5 Mo1 116.3(6) . y
C38 N5 Mo1 124.6(6) . y
C37 N6 C45 120.2(7) . y
C37 N6 Mo2 116.9(6) . y
C45 N6 Mo2 118.8(6) . y
C52 N7 C53 117.1(7) . y
C52 N7 Mo3 117.0(5) . y
C53 N7 Mo3 125.6(5) . y
C52 N8 C60 119.6(7) . y
C52 N8 Mo4 117.5(6) . y
C60 N8 Mo4 122.7(6) . y
C67 N9 C68 119.2(7) . y
C67 N9 Mo3 117.8(5) . y
C68 N9 Mo3 122.9(5) . y
C67 N10 C75 122.4(7) . y
C67 N10 Mo4 116.8(6) . y
C75 N10 Mo4 120.4(5) . y
C82 N11 C83 118.9(7) . y
C82 N11 Mo3 117.0(5) . y
C83 N11 Mo3 122.1(5) . y
C82 N12 C90 119.4(7) . y
C82 N12 Mo4 118.4(6) . y
C90 N12 Mo4 122.1(6) . y
O2 C1 O1 122.9(8) . y
O2 C1 C3 120.9(8) . y
O1 C1 C3 116.2(7) . y
O4 C2 O3 121.4(7) . y
O4 C2 C4 117.2(7) . y
O3 C2 C4 121.4(8) . y
C5 C3 C1 126.3(9) . y
C6 C4 C2 129.2(8) . y
C3 C5 C6 126.6(9) . y
C4 C6 C5 128.2(9) . y
N1 C7 N2 120.7(8) . y
C9 C8 C13 117.4(8) . n
C9 C8 N1 123.6(8) . n
C13 C8 N1 118.9(7) . n
C8 C9 C10 120.4(9) . n
C11 C10 C9 121.2(9) . n
O5 C11 C12 116.5(8) . n
O5 C11 C10 124.7(8) . n
C12 C11 C10 118.7(9) . n
C11 C12 C13 121.0(9) . n
C12 C13 C8 121.2(8) . n
C16 C15 C20 119.2(9) . n
C16 C15 N2 123.1(8) . n
C20 C15 N2 117.7(8) . n
C15 C16 C17 119.4(10) . n
C18 C17 C16 121.3(10) . n
C19 C18 C17 119.4(10) . n
C19 C18 O6 124.6(10) . n
C17 C18 O6 116.0(10) . n
C18 C19 C20 120.0(9) . n
C19 C20 C15 120.6(9) . n
N3 C22 N4 119.2(7) . y
C24 C23 C28 118.6(8) . n
C24 C23 N3 122.2(8) . n
C28 C23 N3 119.2(8) . n
C23 C24 C25 121.2(9) . n
C26 C25 C24 118.6(9) . n
C27 C26 O7 116.5(9) . n
C27 C26 C25 119.8(9) . n
O7 C26 C25 123.7(9) . n
C28 C27 C26 120.3(10) . n
C27 C28 C23 121.4(10) . n
C31 C30 C35 117.4(8) . n
C31 C30 N4 119.4(7) . n
C35 C30 N4 123.1(8) . n
C32 C31 C30 123.0(9) . n
C31 C32 C33 119.4(11) . n
C32 C33 C34 120.7(9) . n
C32 C33 O8 116.1(11) . n
C34 C33 O8 123.2(11) . n
C33 C34 C35 119.0(10) . n
C30 C35 C34 120.4(11) . n
N6 C37 N5 120.6(8) . y
C39 C38 C43 117.1(9) . n
C39 C38 N5 123.0(8) . n
C43 C38 N5 119.9(9) . n
C38 C39 C40 122.3(9) . n
C41 C40 C39 119.4(9) . n
C40 C41 C42 119.4(10) . n
C40 C41 O9 125.6(10) . n
C42 C41 O9 114.9(11) . n
C43 C42 C41 121.1(11) . n
C42 C43 C38 120.7(11) . n
C50 C45 C46 118.7(9) . n
C50 C45 N6 123.9(8) . n
C46 C45 N6 117.3(8) . n
C47 C46 C45 118.0(9) . n
C48 C47 C46 122.4(9) . n
C47 C48 O10 116.2(8) . n
C47 C48 C49 119.7(9) . n
O10 C48 C49 124.1(9) . n
C50 C49 C48 118.3(9) . n
C45 C50 C49 122.8(9) . n
N8 C52 N7 119.8(7) . y
C54 C53 C58 119.7(8) . n
C54 C53 N7 119.2(7) . n
C58 C53 N7 121.1(8) . n
C53 C54 C55 120.4(8) . n
C56 C55 C54 119.7(8) . n
O11 C56 C55 124.9(9) . n
O11 C56 C57 115.6(8) . n
C55 C56 C57 119.5(8) . n
C56 C57 C58 120.6(9) . n
C53 C58 C57 119.7(9) . n
C61 C60 C65 117.4(9) . n
C61 C60 N8 124.2(9) . n
C65 C60 N8 118.5(9) . n
C60 C61 C62 118.7(13) . n
C63 C62 C61 116.7(13) . n
C64 C63 C62 122.6(14) . n
C64 C63 O12 120.4(17) . n
C62 C63 O12 117.0(17) . n
C63 C64 C65 120.8(16) . n
C64 C65 C60 123.3(14) . n
N9 C67 N10 119.6(7) . y
C69 C68 C73 117.4(8) . n
C69 C68 N9 119.1(7) . n
C73 C68 N9 123.4(8) . n
C68 C69 C70 123.1(9) . n
C71 C70 C69 118.7(10) . n
C70 C71 O13 124.4(10) . n
C70 C71 C72 119.3(8) . n
O13 C71 C72 116.3(9) . n
C73 C72 C71 121.1(9) . n
C72 C73 C68 120.5(9) . n
C80 C75 C76 117.5(8) . n
C80 C75 N10 119.1(8) . n
C76 C75 N10 123.1(8) . n
C77 C76 C75 121.2(9) . n
C76 C77 C78 120.4(9) . n
C79 C78 O14 125.1(9) . n
C79 C78 C77 118.7(9) . n
O14 C78 C77 116.3(8) . n
C78 C79 C80 120.8(10) . n
C75 C80 C79 121.4(9) . n
N12 C82 N11 119.0(8) . y
C88 C83 C84 117.1(9) . n
C88 C83 N11 124.1(8) . n
C84 C83 N11 118.7(8) . n
C85 C84 C83 120.3(9) . n
C86 C85 C84 121.6(10) . n
O15 C86 C85 116.2(10) . n
O15 C86 C87 125.5(10) . n
C85 C86 C87 118.2(10) . n
C86 C87 C88 120.7(10) . n
C83 C88 C87 122.1(10) . n
C91 C90 C95 117.9(9) . n
C91 C90 N12 124.2(8) . n
C95 C90 N12 117.9(8) . n
C90 C91 C92 121.5(9) . n
C93 C92 C91 119.4(10) . n
C92 C93 C94 121.0(9) . n
C92 C93 O16 123.6(10) . n
C94 C93 O16 115.4(10) . n
C93 C94 C95 119.1(10) . n
C94 C95 C90 121.0(10) . n
C98 C97 Cl1 98.8(15) . n
C97 C98 Cl2 98.2(14) . n
C100 C99 Cl3 119(3) . n
C99 C100 Cl4 120(3) . n
C102 C101 Cl5 98(2) . n
C101 C102 Cl6 90.2(19) . n
C103 C103 Cl7 108.9(17) 2_456 n
C105 O17 C106 133(2) . n
C104 C105 O17 110.2(19) . n
O17 C106 C107 140(3) . n
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
Mo1 Mo2 2.0873(10) . y
Mo1 N3 2.126(6) . y
Mo1 O1 2.146(5) . y
Mo1 N5 2.163(7) . y
Mo1 N1 2.165(7) . y
Mo2 O2 2.119(5) . y
Mo2 N4 2.127(6) . y
Mo2 N2 2.139(7) . y
Mo2 N6 2.142(7) . y
Mo3 Mo4 2.0873(9) . y
Mo3 O3 2.133(5) . y
Mo3 N9 2.138(6) . y
Mo3 N11 2.144(7) . y
Mo3 N7 2.155(6) . y
Mo4 O4 2.121(6) . y
Mo4 N12 2.129(7) . y
Mo4 N10 2.131(7) . y
Mo4 N8 2.146(7) . y
O1 C1 1.274(10) . y
O2 C1 1.265(10) . y
O3 C2 1.282(9) . y
O4 C2 1.267(10) . y
O5 C11 1.358(11) . n
O5 C14 1.385(13) . n
O6 C18 1.383(11) . n
O6 C21 1.434(14) . n
O7 C29 1.371(13) . n
O7 C26 1.372(12) . n
O8 C33 1.394(12) . n
O8 C36 1.421(16) . n
O9 C41 1.383(12) . n
O9 C44 1.412(14) . n
O10 C48 1.388(11) . n
O10 C51 1.409(12) . n
O11 C56 1.371(10) . n
O11 C59 1.450(12) . n
O12 C66 1.161(19) . n
O12 C63 1.420(16) . n
O13 C71 1.377(11) . n
O13 C74 1.423(15) . n
O14 C78 1.377(11) . n
O14 C81 1.436(13) . n
O15 C86 1.350(12) . n
O15 C89 1.437(15) . n
O16 C96 1.385(15) . n
O16 C93 1.404(12) . n
N1 C7 1.322(11) . y
N1 C8 1.432(10) . y
N2 C7 1.324(11) . y
N2 C15 1.429(11) . y
N3 C22 1.305(10) . y
N3 C23 1.438(10) . y
N4 C22 1.320(11) . y
N4 C30 1.432(10) . y
N5 C37 1.319(11) . y
N5 C38 1.405(11) . y
N6 C37 1.318(11) . y
N6 C45 1.433(11) . y
N7 C52 1.336(10) . y
N7 C53 1.427(10) . y
N8 C52 1.321(11) . y
N8 C60 1.430(10) . y
N9 C67 1.326(11) . y
N9 C68 1.428(10) . y
N10 C67 1.335(10) . y
N10 C75 1.432(11) . y
N11 C82 1.347(10) . y
N11 C83 1.423(11) . y
N12 C82 1.299(11) . y
N12 C90 1.439(11) . y
C1 C3 1.479(13) . y
C2 C4 1.459(12) . y
C3 C5 1.330(13) . y
C4 C6 1.335(13) . y
C5 C6 1.448(13) . y
C8 C9 1.381(12) . n
C8 C13 1.409(12) . n
C9 C10 1.403(13) . n
C10 C11 1.373(13) . n
C11 C12 1.371(13) . n
C12 C13 1.377(13) . n
C15 C16 1.374(13) . n
C15 C20 1.382(13) . n
C16 C17 1.377(13) . n
C17 C18 1.368(14) . n
C18 C19 1.364(14) . n
C19 C20 1.378(12) . n
C23 C24 1.349(12) . n
C23 C28 1.399(13) . n
C24 C25 1.406(13) . n
C25 C26 1.397(13) . n
C26 C27 1.365(14) . n
C27 C28 1.355(14) . n
C30 C31 1.386(12) . n
C30 C35 1.387(13) . n
C31 C32 1.364(13) . n
C32 C33 1.369(16) . n
C33 C34 1.381(16) . n
C34 C35 1.417(14) . n
C38 C39 1.366(13) . n
C38 C43 1.397(14) . n
C39 C40 1.390(12) . n
C40 C41 1.361(15) . n
C41 C42 1.372(16) . n
C42 C43 1.368(15) . n
C45 C50 1.353(13) . n
C45 C46 1.416(12) . n
C46 C47 1.373(13) . n
C47 C48 1.352(13) . n
C48 C49 1.391(13) . n
C49 C50 1.373(13) . n
C53 C54 1.370(12) . n
C53 C58 1.379(12) . n
C54 C55 1.402(12) . n
C55 C56 1.376(13) . n
C56 C57 1.379(13) . n
C57 C58 1.391(12) . n
C60 C61 1.334(15) . n
C60 C65 1.388(14) . n
C61 C62 1.478(18) . n
C62 C63 1.40(2) . n
C63 C64 1.24(2) . n
C64 C65 1.349(16) . n
C68 C69 1.375(12) . n
C68 C73 1.387(12) . n
C69 C70 1.381(12) . n
C70 C71 1.375(14) . n
C71 C72 1.388(14) . n
C72 C73 1.372(13) . n
C75 C80 1.354(12) . n
C75 C76 1.382(12) . n
C76 C77 1.356(13) . n
C77 C78 1.388(13) . n
C78 C79 1.334(13) . n
C79 C80 1.388(13) . n
C83 C88 1.368(13) . n
C83 C84 1.397(12) . n
C84 C85 1.386(13) . n
C85 C86 1.363(14) . n
C86 C87 1.374(14) . n
C87 C88 1.376(14) . n
C90 C91 1.345(13) . n
C90 C95 1.405(13) . n
C91 C92 1.403(13) . n
C92 C93 1.346(15) . n
C93 C94 1.374(15) . n
C94 C95 1.376(13) . n
Cl1 C97 1.95(2) . n
Cl2 C98 1.85(3) . n
Cl3 C99 1.68(3) . n
Cl4 C100 1.84(3) . n
Cl5 C101 1.86(3) . n
Cl6 C102 1.96(3) . n
Cl7 C103 1.811(18) . n
C97 C98 1.38(2) . n
C99 C100 1.17(3) . n
C101 C102 1.42(4) . n
C103 C103 1.37(3) 2_456 n
O17 C105 1.34(2) . n
O17 C106 1.50(3) . n
C104 C105 1.23(3) . n
C106 C107 1.57(3) . n
