#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319376.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_4319376
loop_
_publ_author_name
'F. Albert Cotton'
'James P. Donahue'
'Chun Lin'
'Carlos A. Murillo'
_publ_section_title
;
 The Simplest Supramolecular Complexes Containing Pairs of
 Mo2(formamidinate)3 Units Linked with Various Dicarboxylates: Preparative
 Methods, Structures, and Electrochemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1234
_journal_page_last               1244
_journal_paper_doi               10.1021/ic000934o
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety
;
 [[(H3 C O C6 H4 N)2 CH]3 Mo2]2 (O2 C (C H2)3 C O2) . (C H2 Cl2)1.5
;
_chemical_formula_structural     '[Mo2(DAniF)3]2(mu-O2C(CH2)3CO2).1.5CH2Cl2'
_chemical_formula_sum            'C96.5 H99 Cl3 Mo4 N12 O16'
_chemical_formula_weight         2172.99
_chemical_melting_point          ?
_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
_cell_angle_alpha                94.062(4)
_cell_angle_beta                 91.781(10)
_cell_angle_gamma                106.901(11)
_cell_formula_units_Z            2
_cell_length_a                   10.6542(4)
_cell_length_b                   13.442(3)
_cell_length_c                   35.848(9)
_cell_measurement_reflns_used    249
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.1
_cell_volume                     4892.7(17)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            21649
_diffrn_reflns_theta_max         24.59
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             2218
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         12616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_obs          0.0462
_refine_ls_shift/esd_max         0.234
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0473P)²+27.7523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1322
_refine_ls_wR_factor_obs         0.1229
_reflns_number_observed          12043
_reflns_number_total             12658
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000934o_10.cif
_cod_data_source_block           '[Mo2(DAniF)3]2(mu-O2C(CH2)3CO2).1.5CH2Cl2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (95 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (136
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (50 times).

'_geom_bond_publ_flag'
value 'N' changed to 'n' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(102 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+27.7523P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+27.7523P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4892.9(17)
_cod_original_formula_sum        'C96.50 H99 Cl3 Mo4 N12 O16'
_cod_database_code               4319376
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.65402(4) 0.87218(3) 0.367168(12) 0.01857(12) Uani 1 d . .
Mo2 Mo 0.60688(4) 1.00477(3) 0.352492(12) 0.01910(12) Uani 1 d . .
Mo3 Mo 0.22391(4) 0.97252(3) 0.127373(12) 0.02128(12) Uani 1 d . .
Mo4 Mo 0.37222(4) 1.10888(3) 0.145366(12) 0.02219(13) Uani 1 d . .
Cl1 Cl 0.9220(4) 1.6019(3) 0.12809(13) 0.1369(13) Uani 1 d . .
Cl2A Cl 1.0269(9) 1.5830(6) 0.2018(3) 0.145(2) Uani 0.544(6) d P 1
Cl2B Cl 1.1219(11) 1.5792(7) 0.1791(3) 0.145(2) Uani 0.456(6) d P 2
Cl3 Cl 0.6265(5) 1.0809(4) 0.50602(11) 0.152(2) Uani 1 d . .
O1 O 0.5378(3) 0.7768(3) 0.32115(10) 0.0222(8) Uani 1 d . .
O2 O 0.4919(3) 0.9188(3) 0.30399(10) 0.0235(8) Uani 1 d . .
O3 O 0.2905(3) 0.8874(3) 0.16775(10) 0.0272(8) Uani 1 d . .
O4 O 0.4507(3) 1.0313(3) 0.18554(10) 0.0266(8) Uani 1 d . .
O5 O 0.3392(5) 0.4516(4) 0.4667(2) 0.079(2) Uani 1 d . .
O6 O 0.0871(4) 1.2104(4) 0.3602(2) 0.0517(13) Uani 1 d . .
O7 O 1.0487(5) 0.7541(4) 0.50495(12) 0.0519(13) Uani 1 d . .
O8 O 0.8091(5) 1.5282(3) 0.4174(2) 0.063(2) Uani 1 d . .
O9 O 1.1325(4) 0.6370(3) 0.31823(15) 0.0455(12) Uani 1 d . .
O10 O 0.7678(6) 1.3831(4) 0.23222(14) 0.0605(14) Uani 1 d . .
O11 O 0.1791(6) 0.5205(4) 0.0139(2) 0.069(2) Uani 1 d . .
O12 O 1.0412(4) 1.2886(4) 0.1267(2) 0.0581(14) Uani 1 d . .
O13 O -0.3146(4) 0.8378(3) 0.00173(12) 0.0404(11) Uani 1 d . .
O14 O 0.5767(6) 1.6188(4) 0.09490(15) 0.070(2) Uani 1 d . .
O15 O -0.3478(4) 0.6800(3) 0.20160(12) 0.0482(12) Uani 1 d . .
O16 O 0.3906(5) 1.4945(3) 0.29354(14) 0.0517(12) Uani 1 d . .
N1 N 0.4793(4) 0.8252(3) 0.39816(12) 0.0230(10) Uani 1 d . .
N2 N 0.4240(4) 0.9657(3) 0.37834(12) 0.0234(10) Uani 1 d . .
N3 N 0.7769(4) 0.9527(3) 0.41405(12) 0.0231(10) Uani 1 d . .
N4 N 0.7164(4) 1.0966(3) 0.40005(12) 0.0213(9) Uani 1 d . .
N5 N 0.8137(4) 0.9008(3) 0.32966(12) 0.0207(9) Uani 1 d . .
N6 N 0.7648(4) 1.0488(3) 0.31628(12) 0.0220(10) Uani 1 d . .
N7 N 0.3475(4) 0.9183(3) 0.09027(12) 0.0254(10) Uani 1 d . .
N8 N 0.5086(4) 1.0699(3) 0.10864(12) 0.0248(10) Uani 1 d . .
N9 N 0.1488(4) 1.0490(3) 0.08605(12) 0.0240(10) Uani 1 d . .
N10 N 0.3099(4) 1.1988(3) 0.10617(12) 0.0248(10) Uani 1 d . .
N11 N 0.0927(4) 0.9988(3) 0.16838(13) 0.0265(10) Uani 1 d . .
N12 N 0.2568(4) 1.1484(3) 0.18874(12) 0.0266(10) Uani 1 d . .
C1 C 0.4795(5) 0.8219(4) 0.29923(13) 0.0209(11) Uani 1 d . .
C2 C 0.3934(5) 0.9356(4) 0.18801(15) 0.0256(12) Uani 1 d . .
C3 C 0.3937(6) 0.7564(4) 0.2673(2) 0.0324(13) Uani 1 d . .
H3A H 0.3197(6) 0.7071(4) 0.2775(2) 0.039 Uiso 1 calc R .
H3B H 0.4433(6) 0.7165(4) 0.2540(2) 0.039 Uiso 1 calc R .
C4 C 0.4466(5) 0.8776(5) 0.2156(2) 0.0328(14) Uani 1 d . .
H4A H 0.5151(5) 0.9268(5) 0.2317(2) 0.039 Uiso 1 calc R .
H4B H 0.4857(5) 0.8298(5) 0.2022(2) 0.039 Uiso 1 calc R .
C5 C 0.3414(5) 0.8168(5) 0.2395(2) 0.0318(13) Uani 1 d . .
H5A H 0.2723(5) 0.7684(5) 0.2234(2) 0.038 Uiso 1 calc R .
H5B H 0.3031(5) 0.8648(5) 0.2531(2) 0.038 Uiso 1 calc R .
C6 C 0.3918(5) 0.8779(4) 0.39497(14) 0.0230(12) Uani 1 d . .
H6A H 0.3090(5) 0.8532(4) 0.40434(14) 0.028 Uiso 1 calc R .
C7 C 0.4384(5) 0.7287(4) 0.41505(15) 0.0241(12) Uani 1 d . .
C8 C 0.4981(6) 0.7177(5) 0.4488(2) 0.0375(15) Uani 1 d . .
H8A H 0.5644(6) 0.7737(5) 0.4603(2) 0.045 Uiso 1 calc R .
C9 C 0.4613(7) 0.6255(5) 0.4655(2) 0.045(2) Uani 1 d . .
H9A H 0.5010(7) 0.6199(5) 0.4884(2) 0.054 Uiso 1 calc R .
C10 C 0.3651(6) 0.5412(5) 0.4482(2) 0.046(2) Uani 1 d . .
C11 C 0.3035(7) 0.5508(5) 0.4154(2) 0.053(2) Uani 1 d . .
H11A H 0.2370(7) 0.4945(5) 0.4042(2) 0.064 Uiso 1 calc R .
C12 C 0.3396(6) 0.6444(5) 0.3987(2) 0.040(2) Uani 1 d . .
H12A H 0.2968(6) 0.6504(5) 0.3764(2) 0.048 Uiso 1 calc R .
C13 C 0.2471(12) 0.3610(9) 0.4494(5) 0.161(8) Uani 1 d . .
H13A H 0.2379(12) 0.3045(9) 0.4650(5) 0.241 Uiso 1 calc R .
H13B H 0.2770(12) 0.3431(9) 0.4256(5) 0.241 Uiso 1 calc R .
H13C H 0.1637(12) 0.3739(9) 0.4458(5) 0.241 Uiso 1 calc R .
C14 C 0.3350(5) 1.0246(4) 0.3743(2) 0.0220(11) Uani 1 d . .
C15 C 0.3457(5) 1.0842(4) 0.3438(2) 0.0291(13) Uani 1 d . .
H15A H 0.4083(5) 1.0813(4) 0.3265(2) 0.035 Uiso 1 calc R .
C16 C 0.2661(6) 1.1479(4) 0.3381(2) 0.0340(14) Uani 1 d . .
H16A H 0.2767(6) 1.1881(4) 0.3177(2) 0.041 Uiso 1 calc R .
C17 C 0.1721(6) 1.1507(4) 0.3628(2) 0.0324(14) Uani 1 d . .
C18 C 0.1565(6) 1.0897(5) 0.3928(2) 0.039(2) Uani 1 d . .
H18A H 0.0907(6) 1.0904(5) 0.4091(2) 0.047 Uiso 1 calc R .
C19 C 0.2369(6) 1.0280(5) 0.3987(2) 0.0340(14) Uani 1 d . .
H19A H 0.2256(6) 0.9882(5) 0.4192(2) 0.041 Uiso 1 calc R .
C20 C 0.1009(7) 1.2733(6) 0.3295(3) 0.058(2) Uani 1 d . .
H20A H 0.0372(7) 1.3113(6) 0.3304(3) 0.087 Uiso 1 calc R .
H20B H 0.0871(7) 1.2297(6) 0.3064(3) 0.087 Uiso 1 calc R .
H20C H 0.1877(7) 1.3215(6) 0.3308(3) 0.087 Uiso 1 calc R .
C21 C 0.7846(5) 1.0520(4) 0.42145(14) 0.0256(12) Uani 1 d . .
H21A H 0.8379(5) 1.0907(4) 0.44164(14) 0.031 Uiso 1 calc R .
C22 C 0.8496(5) 0.9055(4) 0.43757(15) 0.0241(12) Uani 1 d . .
C23 C 0.8443(6) 0.9110(5) 0.4759(2) 0.0328(13) Uani 1 d . .
H23A H 0.7940(6) 0.9491(5) 0.4875(2) 0.039 Uiso 1 calc R .
C24 C 0.9126(6) 0.8607(5) 0.4975(2) 0.0364(15) Uani 1 d . .
H24A H 0.9090(6) 0.8662(5) 0.5234(2) 0.044 Uiso 1 calc R .
C25 C 0.9860(6) 0.8023(4) 0.4808(2) 0.0331(14) Uani 1 d . .
C26 C 0.9934(6) 0.7956(5) 0.4430(2) 0.0345(14) Uani 1 d . .
H26A H 1.0433(6) 0.7569(5) 0.4316(2) 0.041 Uiso 1 calc R .
C27 C 0.9254(6) 0.8472(5) 0.4215(2) 0.0320(14) Uani 1 d . .
H27A H 0.9307(6) 0.8425(5) 0.3956(2) 0.038 Uiso 1 calc R .
C28 C 1.1111(10) 0.6825(7) 0.4887(2) 0.076(3) Uani 1 d . .
H28A H 1.1508(10) 0.6544(7) 0.5082(2) 0.114 Uiso 1 calc R .
H28B H 1.1776(10) 0.7180(7) 0.4728(2) 0.114 Uiso 1 calc R .
H28C H 1.0471(10) 0.6269(7) 0.4742(2) 0.114 Uiso 1 calc R .
C29 C 0.7392(5) 1.2063(4) 0.40653(14) 0.0242(12) Uani 1 d . .
C30 C 0.6334(6) 1.2461(5) 0.4092(2) 0.0379(15) Uani 1 d . .
H30A H 0.5486(6) 1.2008(5) 0.4086(2) 0.046 Uiso 1 calc R .
C31 C 0.6528(6) 1.3531(5) 0.4128(2) 0.047(2) Uani 1 d . .
H31A H 0.5808(6) 1.3788(5) 0.4143(2) 0.056 Uiso 1 calc R .
C32 C 0.7775(7) 1.4215(5) 0.4142(2) 0.042(2) Uani 1 d . .
C33 C 0.8831(6) 1.3816(5) 0.4122(2) 0.0365(15) Uani 1 d . .
H33A H 0.9681(6) 1.4268(5) 0.4136(2) 0.044 Uiso 1 calc R .
C34 C 0.8638(6) 1.2761(4) 0.4081(2) 0.0308(13) Uani 1 d . .
H34A H 0.9361(6) 1.2509(4) 0.4064(2) 0.037 Uiso 1 calc R .
C35 C 0.7054(9) 1.5711(6) 0.4251(4) 0.090(4) Uani 1 d . .
H35A H 0.7381(9) 1.6459(6) 0.4267(4) 0.135 Uiso 1 calc R .
H35B H 0.6697(9) 1.5490(6) 0.4484(4) 0.135 Uiso 1 calc R .
H35C H 0.6379(9) 1.5476(6) 0.4053(4) 0.135 Uiso 1 calc R .
C36 C 0.8356(5) 0.9832(4) 0.3105(2) 0.0252(12) Uani 1 d . .
H36A H 0.9000(5) 0.9955(4) 0.2930(2) 0.030 Uiso 1 calc R .
C37 C 0.8950(5) 0.8340(4) 0.32495(14) 0.0204(11) Uani 1 d . .
C38 C 1.0297(5) 0.8713(4) 0.32132(14) 0.0239(12) Uani 1 d . .
H38A H 1.0693(5) 0.9425(4) 0.32043(14) 0.029 Uiso 1 calc R .
C39 C 1.1055(5) 0.8035(4) 0.3190(2) 0.0286(13) Uani 1 d . .
H39A H 1.1956(5) 0.8294(4) 0.3166(2) 0.034 Uiso 1 calc R .
C40 C 1.0480(5) 0.6969(4) 0.3202(2) 0.0277(12) Uani 1 d . .
C41 C 0.9139(6) 0.6592(4) 0.3235(2) 0.0310(13) Uani 1 d . .
H41A H 0.8742(6) 0.5880(4) 0.3241(2) 0.037 Uiso 1 calc R .
C42 C 0.8386(5) 0.7274(4) 0.3259(2) 0.0276(13) Uani 1 d . .
H42A H 0.7485(5) 0.7012(4) 0.3281(2) 0.033 Uiso 1 calc R .
C43 C 1.0781(7) 0.5282(5) 0.3181(3) 0.056(2) Uani 1 d . .
H43A H 1.1469(7) 0.4954(5) 0.3166(3) 0.085 Uiso 1 calc R .
H43B H 1.0171(7) 0.5029(5) 0.2968(3) 0.085 Uiso 1 calc R .
H43C H 1.0331(7) 0.5119(5) 0.3407(3) 0.085 Uiso 1 calc R .
C44 C 0.7733(5) 1.1323(4) 0.2933(2) 0.0251(12) Uani 1 d . .
C45 C 0.7851(6) 1.1231(5) 0.2549(2) 0.0358(14) Uani 1 d . .
H45A H 0.7935(6) 1.0616(5) 0.2432(2) 0.043 Uiso 1 calc R .
C46 C 0.7845(7) 1.2060(5) 0.2339(2) 0.046(2) Uani 1 d . .
H46A H 0.7919(7) 1.1991(5) 0.2081(2) 0.055 Uiso 1 calc R .
C47 C 0.7731(6) 1.2970(5) 0.2503(2) 0.0367(15) Uani 1 d . .
C48 C 0.7609(6) 1.3072(4) 0.2886(2) 0.0312(13) Uani 1 d . .
H48A H 0.7527(6) 1.3691(4) 0.3001(2) 0.037 Uiso 1 calc R .
C49 C 0.7609(5) 1.2251(4) 0.3098(2) 0.0280(13) Uani 1 d . .
H49A H 0.7524(5) 1.2322(4) 0.3355(2) 0.034 Uiso 1 calc R .
C50 C 0.7579(12) 1.3702(7) 0.1929(2) 0.084(3) Uani 1 d . .
H50A H 0.7545(12) 1.4341(7) 0.1831(2) 0.126 Uiso 1 calc R .
H50B H 0.6793(12) 1.3156(7) 0.1847(2) 0.126 Uiso 1 calc R .
H50C H 0.8329(12) 1.3520(7) 0.1839(2) 0.126 Uiso 1 calc R .
C51 C 0.4713(5) 0.9763(4) 0.0904(2) 0.0287(13) Uani 1 d . .
H51A H 0.5320(5) 0.9512(4) 0.0776(2) 0.034 Uiso 1 calc R .
C52 C 0.3100(5) 0.8183(4) 0.0697(2) 0.0250(12) Uani 1 d . .
C53 C 0.2808(10) 0.7283(5) 0.0883(2) 0.067(3) Uani 1 d . .
H53A H 0.2892(10) 0.7333(5) 0.1144(2) 0.080 Uiso 1 calc R .
C54 C 0.2393(10) 0.6310(6) 0.0687(2) 0.078(3) Uani 1 d . .
H54A H 0.2216(10) 0.5715(6) 0.0817(2) 0.093 Uiso 1 calc R .
C55 C 0.2238(6) 0.6211(5) 0.0303(2) 0.047(2) Uani 1 d . .
C56 C 0.2537(8) 0.7087(5) 0.0118(2) 0.053(2) Uani 1 d . .
H56A H 0.2445(8) 0.7032(5) -0.0142(2) 0.064 Uiso 1 calc R .
C57 C 0.2977(7) 0.8062(5) 0.0311(2) 0.045(2) Uani 1 d . .
H57A H 0.3197(7) 0.8651(5) 0.0177(2) 0.054 Uiso 1 calc R .
C58 C 0.1573(10) 0.5073(7) -0.0256(3) 0.085(3) Uani 1 d . .
H58A H 0.1266(10) 0.4342(7) -0.0335(3) 0.128 Uiso 1 calc R .
H58B H 0.2380(10) 0.5386(7) -0.0371(3) 0.128 Uiso 1 calc R .
H58C H 0.0926(10) 0.5402(7) -0.0328(3) 0.128 Uiso 1 calc R .
C59 C 0.6445(5) 1.1248(4) 0.11214(15) 0.0266(12) Uani 1 d . .
C60 C 0.6888(6) 1.2248(4) 0.0997(2) 0.0331(14) Uani 1 d . .
H60A H 0.6290(6) 1.2534(4) 0.0885(2) 0.040 Uiso 1 calc R .
C61 C 0.8192(6) 1.2814(5) 0.1039(2) 0.0375(15) Uani 1 d . .
H61A H 0.8471(6) 1.3478(5) 0.0955(2) 0.045 Uiso 1 calc R .
C62 C 0.9089(5) 1.2398(5) 0.1207(2) 0.0361(14) Uani 1 d . .
C63 C 0.8651(6) 1.1409(5) 0.1336(2) 0.0385(15) Uani 1 d . .
H63A H 0.9246(6) 1.1126(5) 0.1452(2) 0.046 Uiso 1 calc R .
C64 C 0.7351(6) 1.0852(5) 0.1294(2) 0.0335(14) Uani 1 d . .
H64A H 0.7072(6) 1.0195(5) 0.1384(2) 0.040 Uiso 1 calc R .
C65 C 1.0908(7) 1.3830(6) 0.1097(4) 0.092(4) Uani 1 d . .
H65A H 1.1835(7) 1.4105(6) 0.1156(4) 0.138 Uiso 1 calc R .
H65B H 1.0475(7) 1.4325(6) 0.1189(4) 0.138 Uiso 1 calc R .
H65C H 1.0750(7) 1.3701(6) 0.0830(4) 0.138 Uiso 1 calc R .
C66 C 0.2070(5) 1.1501(4) 0.08381(15) 0.0254(12) Uani 1 d . .
H66A H 0.1750(5) 1.1863(4) 0.06648(15) 0.030 Uiso 1 calc R .
C67 C 0.0303(5) 1.0008(4) 0.06337(14) 0.0230(12) Uani 1 d . .
C68 C -0.0560(5) 1.0535(4) 0.0518(2) 0.0293(13) Uani 1 d . .
H68A H -0.0367(5) 1.1248(4) 0.0581(2) 0.035 Uiso 1 calc R .
C69 C -0.1702(5) 1.0015(5) 0.0310(2) 0.0303(13) Uani 1 d . .
H69A H -0.2263(5) 1.0384(5) 0.0231(2) 0.036 Uiso 1 calc R .
C70 C -0.2020(5) 0.8969(4) 0.02172(14) 0.0278(13) Uani 1 d . .
C71 C -0.1163(5) 0.8428(4) 0.0327(2) 0.0322(13) Uani 1 d . .
H71A H -0.1360(5) 0.7716(4) 0.0260(2) 0.039 Uiso 1 calc R .
C72 C -0.0017(5) 0.8941(4) 0.0538(2) 0.0315(13) Uani 1 d . .
H72A H 0.0543(5) 0.8570(4) 0.0615(2) 0.038 Uiso 1 calc R .
C73 C -0.3942(6) 0.8933(5) -0.0146(2) 0.044(2) Uani 1 d . .
H73A H -0.4697(6) 0.8448(5) -0.0278(2) 0.066 Uiso 1 calc R .
H73B H -0.3444(6) 0.9388(5) -0.0318(2) 0.066 Uiso 1 calc R .
H73C H -0.4224(6) 0.9340(5) 0.0047(2) 0.066 Uiso 1 calc R .
C74 C 0.3770(5) 1.3052(4) 0.1015(2) 0.0242(12) Uani 1 d . .
C75 C 0.3877(6) 1.3463(5) 0.0670(2) 0.0356(14) Uani 1 d . .
H75A H 0.3498(6) 1.3031(5) 0.0457(2) 0.043 Uiso 1 calc R .
C76 C 0.4539(6) 1.4506(5) 0.0634(2) 0.042(2) Uani 1 d . .
H76A H 0.4602(6) 1.4769(5) 0.0400(2) 0.050 Uiso 1 calc R .
C77 C 0.5103(6) 1.5146(5) 0.0951(2) 0.043(2) Uani 1 d . .
C78 C 0.5033(6) 1.4750(5) 0.1293(2) 0.044(2) Uani 1 d . .
H78A H 0.5433(6) 1.5180(5) 0.1504(2) 0.052 Uiso 1 calc R .
C79 C 0.4369(6) 1.3707(5) 0.1327(2) 0.0365(15) Uani 1 d . .
H79A H 0.4326(6) 1.3446(5) 0.1561(2) 0.044 Uiso 1 calc R .
C80 C 0.5866(8) 1.6650(6) 0.0602(2) 0.064(2) Uani 1 d . .
H80A H 0.6351(8) 1.7375(6) 0.0642(2) 0.097 Uiso 1 calc R .
H80B H 0.5002(8) 1.6582(6) 0.0497(2) 0.097 Uiso 1 calc R .
H80C H 0.6312(8) 1.6303(6) 0.0432(2) 0.097 Uiso 1 calc R .
C81 C 0.1388(5) 1.0821(4) 0.19235(15) 0.0260(12) Uani 1 d . .
H81A H 0.0883(5) 1.0944(4) 0.21187(15) 0.031 Uiso 1 calc R .
C82 C -0.0212(5) 0.9207(4) 0.17849(14) 0.0245(12) Uani 1 d . .
C83 C -0.1234(6) 0.8757(4) 0.1522(2) 0.0316(13) Uani 1 d . .
H83A H -0.1193(6) 0.8991(4) 0.1283(2) 0.038 Uiso 1 calc R .
C84 C -0.2305(5) 0.7973(5) 0.1606(2) 0.0339(14) Uani 1 d . .
H84A H -0.2988(5) 0.7683(5) 0.1427(2) 0.041 Uiso 1 calc R .
C85 C -0.2368(6) 0.7613(5) 0.1958(2) 0.0371(15) Uani 1 d . .
C86 C -0.1371(6) 0.8050(5) 0.2226(2) 0.0382(15) Uani 1 d . .
H86A H -0.1416(6) 0.7816(5) 0.2465(2) 0.046 Uiso 1 calc R .
C87 C -0.0297(5) 0.8847(5) 0.2134(2) 0.0316(13) Uani 1 d . .
H87A H 0.0382(5) 0.9144(5) 0.2314(2) 0.038 Uiso 1 calc R .
C88 C -0.3465(7) 0.6280(6) 0.2347(2) 0.057(2) Uani 1 d . .
H88A H -0.4279(7) 0.5737(6) 0.2355(2) 0.086 Uiso 1 calc R .
H88B H -0.3358(7) 0.6770(6) 0.2562(2) 0.086 Uiso 1 calc R .
H88C H -0.2749(7) 0.5980(6) 0.2347(2) 0.086 Uiso 1 calc R .
C89 C 0.2935(5) 1.2386(4) 0.21479(15) 0.0265(12) Uani 1 d . .
C90 C 0.4052(6) 1.2561(5) 0.2383(2) 0.0335(14) Uani 1 d . .
H90A H 0.4566(6) 1.2109(5) 0.2362(2) 0.040 Uiso 1 calc R .
C91 C 0.4403(6) 1.3417(5) 0.2650(2) 0.039(2) Uani 1 d . .
H91A H 0.5146(6) 1.3528(5) 0.2809(2) 0.047 Uiso 1 calc R .
C92 C 0.3657(6) 1.4093(4) 0.2679(2) 0.0339(14) Uani 1 d . .
C93 C 0.2569(7) 1.3931(5) 0.2438(2) 0.047(2) Uani 1 d . .
H93A H 0.2071(7) 1.4396(5) 0.2451(2) 0.057 Uiso 1 calc R .
C94 C 0.2220(6) 1.3080(5) 0.2176(2) 0.041(2) Uani 1 d . .
H94A H 0.1484(6) 1.2978(5) 0.2015(2) 0.049 Uiso 1 calc R .
C95 C 0.4957(8) 1.5088(6) 0.3205(2) 0.057(2) Uani 1 d . .
H95A H 0.5034(8) 1.5705(6) 0.3367(2) 0.085 Uiso 1 calc R .
H95B H 0.5760(8) 1.5164(6) 0.3080(2) 0.085 Uiso 1 calc R .
H95C H 0.4790(8) 1.4494(6) 0.3350(2) 0.085 Uiso 1 calc R .
C96 C 1.0319(12) 1.6604(9) 0.1638(4) 0.113(4) Uani 1 d . .
C97 C 0.5115(18) 1.0422(14) 0.4769(5) 0.071(5) Uiso 0.50 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'
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_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mo1 N3 93.34(12) . . y
Mo2 Mo1 O1 92.93(9) . . y
N3 Mo1 O1 173.68(15) . . y
Mo2 Mo1 N1 91.01(11) . . y
N3 Mo1 N1 94.8(2) . . y
O1 Mo1 N1 85.8(2) . . y
Mo2 Mo1 N5 91.23(11) . . y
N3 Mo1 N5 93.4(2) . . y
O1 Mo1 N5 85.66(15) . . y
N1 Mo1 N5 171.3(2) . . y
Mo1 Mo2 N2 94.32(12) . . y
Mo1 Mo2 N6 93.90(12) . . y
N2 Mo2 N6 167.3(2) . . y
Mo1 Mo2 N4 92.17(12) . . y
N2 Mo2 N4 95.2(2) . . y
N6 Mo2 N4 94.1(2) . . y
Mo1 Mo2 O2 90.84(9) . . y
N2 Mo2 O2 83.9(2) . . y
N6 Mo2 O2 86.3(2) . . y
N4 Mo2 O2 176.93(15) . . y
Mo4 Mo3 N9 91.90(11) . . y
Mo4 Mo3 O3 91.51(10) . . y
N9 Mo3 O3 176.59(14) . . y
Mo4 Mo3 N7 93.02(12) . . y
N9 Mo3 N7 94.4(2) . . y
O3 Mo3 N7 85.4(2) . . y
Mo4 Mo3 N11 93.61(11) . . y
N9 Mo3 N11 93.7(2) . . y
O3 Mo3 N11 86.1(2) . . y
N7 Mo3 N11 169.4(2) . . y
Mo3 Mo4 O4 91.88(10) . . y
Mo3 Mo4 N10 93.46(11) . . y
O4 Mo4 N10 174.57(15) . . y
Mo3 Mo4 N8 92.35(12) . . y
O4 Mo4 N8 85.5(2) . . y
N10 Mo4 N8 93.3(2) . . y
Mo3 Mo4 N12 92.14(11) . . y
O4 Mo4 N12 87.1(2) . . y
N10 Mo4 N12 93.7(2) . . y
N8 Mo4 N12 171.4(2) . . y
C97 Cl3 C97 69.3(11) . 2_676 n
C1 O1 Mo1 116.4(3) . . y
C1 O2 Mo2 117.7(3) . . y
C2 O3 Mo3 117.3(3) . . y
C2 O4 Mo4 117.8(3) . . y
C10 O5 C13 117.7(7) . . n
C17 O6 C20 116.6(5) . . n
C25 O7 C28 117.3(5) . . n
C32 O8 C35 116.3(6) . . n
C40 O9 C43 117.6(5) . . n
C47 O10 C50 116.2(6) . . n
C55 O11 C58 117.4(6) . . n
C62 O12 C65 116.2(6) . . n
C70 O13 C73 116.6(5) . . n
C77 O14 C80 118.5(5) . . n
C85 O15 C88 117.2(5) . . n
C92 O16 C95 117.1(5) . . n
C6 N1 C7 117.2(4) . . y
C6 N1 Mo1 117.8(3) . . y
C7 N1 Mo1 123.5(3) . . y
C6 N2 C14 121.4(4) . . y
C6 N2 Mo2 116.8(4) . . y
C14 N2 Mo2 121.4(3) . . y
C21 N3 C22 119.2(4) . . y
C21 N3 Mo1 117.0(3) . . y
C22 N3 Mo1 123.8(3) . . y
C21 N4 C29 117.7(4) . . y
C21 N4 Mo2 117.4(3) . . y
C29 N4 Mo2 123.9(3) . . y
C36 N5 C37 119.0(4) . . y
C36 N5 Mo1 118.2(4) . . y
C37 N5 Mo1 122.8(3) . . y
C36 N6 C44 121.5(4) . . y
C36 N6 Mo2 117.1(3) . . y
C44 N6 Mo2 119.9(3) . . y
C51 N7 C52 118.5(5) . . y
C51 N7 Mo3 116.8(4) . . y
C52 N7 Mo3 124.2(3) . . y
C51 N8 C59 118.6(5) . . y
C51 N8 Mo4 117.0(4) . . y
C59 N8 Mo4 121.5(3) . . y
C66 N9 C67 118.0(4) . . y
C66 N9 Mo3 118.0(3) . . y
C67 N9 Mo3 123.6(3) . . y
C66 N10 C74 119.0(5) . . y
C66 N10 Mo4 116.8(4) . . y
C74 N10 Mo4 124.1(3) . . y
C81 N11 C82 116.8(5) . . y
C81 N11 Mo3 116.3(3) . . y
C82 N11 Mo3 124.3(3) . . y
C81 N12 C89 115.8(5) . . y
C81 N12 Mo4 117.3(4) . . y
C89 N12 Mo4 126.9(3) . . y
O2 C1 O1 122.0(4) . . y
O2 C1 C3 120.2(4) . . y
O1 C1 C3 117.8(5) . . y
O4 C2 O3 121.5(5) . . y
O4 C2 C4 119.5(5) . . y
O3 C2 C4 119.0(5) . . y
C1 C3 C5 115.0(5) . . y
C2 C4 C5 112.2(5) . . y
C4 C5 C3 112.7(5) . . y
N2 C6 N1 119.1(5) . . y
C12 C7 C8 118.1(5) . . n
C12 C7 N1 121.8(5) . . n
C8 C7 N1 120.0(5) . . n
C9 C8 C7 121.2(6) . . n
C8 C9 C10 119.8(6) . . n
C11 C10 O5 125.1(6) . . n
C11 C10 C9 120.0(6) . . n
O5 C10 C9 114.9(6) . . n
C10 C11 C12 120.2(6) . . n
C7 C12 C11 120.6(6) . . n
C19 C14 C15 117.1(5) . . n
C19 C14 N2 125.0(5) . . n
C15 C14 N2 117.8(5) . . n
C16 C15 C14 122.2(5) . . n
C17 C16 C15 119.2(5) . . n
C16 C17 O6 124.6(5) . . n
C16 C17 C18 119.8(5) . . n
O6 C17 C18 115.6(5) . . n
C19 C18 C17 120.9(5) . . n
C18 C19 C14 120.7(5) . . n
N3 C21 N4 119.9(5) . . y
C23 C22 C27 117.5(5) . . n
C23 C22 N3 123.0(5) . . n
C27 C22 N3 119.5(5) . . n
C22 C23 C24 121.0(6) . . n
C25 C24 C23 120.3(5) . . n
C26 C25 C24 120.0(5) . . n
C26 C25 O7 124.4(6) . . n
C24 C25 O7 115.6(5) . . n
C25 C26 C27 119.2(6) . . n
C26 C27 C22 121.9(5) . . n
C34 C29 C30 118.0(5) . . n
C34 C29 N4 122.3(5) . . n
C30 C29 N4 119.6(5) . . n
C29 C30 C31 120.6(6) . . n
C32 C31 C30 120.6(6) . . n
O8 C32 C31 126.1(6) . . n
O8 C32 C33 115.2(6) . . n
C31 C32 C33 118.7(6) . . n
C34 C33 C32 120.6(6) . . n
C33 C34 C29 121.5(6) . . n
N5 C36 N6 119.2(5) . . y
C42 C37 C38 118.4(5) . . n
C42 C37 N5 118.7(5) . . n
C38 C37 N5 122.9(5) . . n
C39 C38 C37 120.6(5) . . n
C40 C39 C38 120.5(5) . . n
O9 C40 C41 125.1(5) . . n
O9 C40 C39 115.6(5) . . n
C41 C40 C39 119.3(5) . . n
C42 C41 C40 120.0(5) . . n
C41 C42 C37 121.2(5) . . n
C49 C44 C45 118.6(5) . . n
C49 C44 N6 118.1(5) . . n
C45 C44 N6 123.3(5) . . n
C44 C45 C46 120.0(6) . . n
C47 C46 C45 121.2(6) . . n
C46 C47 O10 126.2(6) . . n
C46 C47 C48 119.5(5) . . n
O10 C47 C48 114.2(6) . . n
C47 C48 C49 119.8(6) . . n
C44 C49 C48 120.9(5) . . n
N8 C51 N7 120.0(5) . . y
C57 C52 C53 117.1(6) . . n
C57 C52 N7 122.7(5) . . n
C53 C52 N7 120.2(5) . . n
C54 C53 C52 120.7(7) . . n
C55 C54 C53 121.0(7) . . n
C56 C55 C54 118.6(6) . . n
C56 C55 O11 125.6(7) . . n
C54 C55 O11 115.8(7) . . n
C55 C56 C57 120.8(7) . . n
C52 C57 C56 121.7(6) . . n
C64 C59 C60 118.2(5) . . n
C64 C59 N8 122.1(5) . . n
C60 C59 N8 119.7(5) . . n
C61 C60 C59 121.1(6) . . n
C60 C61 C62 119.9(6) . . n
O12 C62 C61 125.5(6) . . n
O12 C62 C63 115.2(6) . . n
C61 C62 C63 119.3(5) . . n
C64 C63 C62 120.4(6) . . n
C63 C64 C59 121.2(6) . . n
N10 C66 N9 119.8(5) . . y
C68 C67 C72 118.3(5) . . n
C68 C67 N9 123.9(5) . . n
C72 C67 N9 117.7(5) . . n
C69 C68 C67 120.8(5) . . n
C70 C69 C68 120.9(5) . . n
C69 C70 O13 125.2(5) . . n
C69 C70 C71 119.2(5) . . n
O13 C70 C71 115.6(5) . . n
C70 C71 C72 120.3(5) . . n
C71 C72 C67 120.4(5) . . n
C79 C74 C75 118.0(5) . . n
C79 C74 N10 119.0(5) . . n
C75 C74 N10 123.0(5) . . n
C74 C75 C76 121.5(5) . . n
C77 C76 C75 119.2(6) . . n
C78 C77 O14 115.7(6) . . n
C78 C77 C76 120.2(5) . . n
O14 C77 C76 124.1(6) . . n
C77 C78 C79 120.4(6) . . n
C74 C79 C78 120.7(5) . . n
N11 C81 N12 120.5(5) . . y
C87 C82 C83 118.3(5) . . n
C87 C82 N11 121.6(5) . . n
C83 C82 N11 120.0(5) . . n
C84 C83 C82 121.2(5) . . n
C83 C84 C85 119.8(5) . . n
C86 C85 C84 120.4(5) . . n
C86 C85 O15 123.8(6) . . n
C84 C85 O15 115.8(5) . . n
C85 C86 C87 118.8(5) . . n
C82 C87 C86 121.6(5) . . n
C94 C89 C90 118.9(5) . . n
C94 C89 N12 122.2(5) . . n
C90 C89 N12 118.9(5) . . n
C89 C90 C91 120.0(6) . . n
C92 C91 C90 120.3(6) . . n
C91 C92 O16 124.8(6) . . n
C91 C92 C93 119.4(6) . . n
O16 C92 C93 115.8(6) . . n
C92 C93 C94 120.1(6) . . n
C89 C94 C93 121.3(6) . . n
Cl1 C96 Cl2B 112.4(7) . . n
Cl1 C96 Cl2A 113.7(7) . . n
Cl3 C97 Cl3 110.7(11) . 2_676 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 2.0839(7) . y
Mo1 N3 2.119(4) . y
Mo1 O1 2.133(3) . y
Mo1 N1 2.155(4) . y
Mo1 N5 2.165(4) . y
Mo2 N2 2.125(4) . y
Mo2 N6 2.129(4) . y
Mo2 N4 2.129(4) . y
Mo2 O2 2.149(3) . y
Mo3 Mo4 2.0875(7) . y
Mo3 N9 2.124(4) . y
Mo3 O3 2.134(4) . y
Mo3 N7 2.136(5) . y
Mo3 N11 2.141(5) . y
Mo4 O4 2.122(4) . y
Mo4 N10 2.127(4) . y
Mo4 N8 2.141(4) . y
Mo4 N12 2.144(5) . y
Cl1 C96 1.689(14) . n
Cl2A C96 1.77(2) . n
Cl2B C96 1.75(2) . n
Cl3 C97 1.53(2) . n
Cl3 C97 2.01(2) 2_676 n
O1 C1 1.275(6) . y
O2 C1 1.269(6) . y
O3 C2 1.273(6) . y
O4 C2 1.265(7) . y
O5 C10 1.378(8) . n
O5 C13 1.411(12) . n
O6 C17 1.380(7) . n
O6 C20 1.419(9) . n
O7 C25 1.382(7) . n
O7 C28 1.424(10) . n
O8 C32 1.370(7) . n
O8 C35 1.413(10) . n
O9 C40 1.372(7) . n
O9 C43 1.408(8) . n
O10 C47 1.381(7) . n
O10 C50 1.406(9) . n
O11 C55 1.376(8) . n
O11 C58 1.417(11) . n
O12 C62 1.374(7) . n
O12 C65 1.413(10) . n
O13 C70 1.377(6) . n
O13 C73 1.421(8) . n
O14 C77 1.374(7) . n
O14 C80 1.422(8) . n
O15 C85 1.390(7) . n
O15 C88 1.421(8) . n
O16 C92 1.373(7) . n
O16 C95 1.416(9) . n
N1 C6 1.332(7) . y
N1 C7 1.428(7) . y
N2 C6 1.320(7) . y
N2 C14 1.411(7) . y
N3 C21 1.321(7) . y
N3 C22 1.426(7) . y
N4 C21 1.326(7) . y
N4 C29 1.424(7) . y
N5 C36 1.312(7) . y
N5 C37 1.422(7) . y
N6 C36 1.328(7) . y
N6 C44 1.423(7) . y
N7 C51 1.322(7) . y
N7 C52 1.429(7) . y
N8 C51 1.321(7) . y
N8 C59 1.418(7) . y
N9 C66 1.329(7) . y
N9 C67 1.436(6) . y
N10 C66 1.314(7) . y
N10 C74 1.426(7) . y
N11 C81 1.324(7) . y
N11 C82 1.431(7) . y
N12 C81 1.329(7) . y
N12 C89 1.427(7) . y
C1 C3 1.498(7) . y
C2 C4 1.497(8) . y
C3 C5 1.518(8) . y
C4 C5 1.512(8) . y
C7 C12 1.381(8) . n
C7 C8 1.386(8) . n
C8 C9 1.373(9) . n
C9 C10 1.380(10) . n
C10 C11 1.359(10) . n
C11 C12 1.389(9) . n
C14 C19 1.392(8) . n
C14 C15 1.390(8) . n
C15 C16 1.389(8) . n
C16 C17 1.364(8) . n
C17 C18 1.381(9) . n
C18 C19 1.376(8) . n
C22 C23 1.374(8) . n
C22 C27 1.390(8) . n
C23 C24 1.383(9) . n
C24 C25 1.380(9) . n
C25 C26 1.360(8) . n
C26 C27 1.390(8) . n
C29 C34 1.382(8) . n
C29 C30 1.384(8) . n
C30 C31 1.389(9) . n
C31 C32 1.375(9) . n
C32 C33 1.382(9) . n
C33 C34 1.368(8) . n
C37 C42 1.388(7) . n
C37 C38 1.390(7) . n
C38 C39 1.383(8) . n
C39 C40 1.388(8) . n
C40 C41 1.383(8) . n
C41 C42 1.382(8) . n
C44 C49 1.386(8) . n
C44 C45 1.386(8) . n
C45 C46 1.389(9) . n
C46 C47 1.359(9) . n
C47 C48 1.384(8) . n
C48 C49 1.384(8) . n
C52 C57 1.377(8) . n
C52 C53 1.384(9) . n
C53 C54 1.384(10) . n
C54 C55 1.375(11) . n
C55 C56 1.354(10) . n
C56 C57 1.383(9) . n
C59 C64 1.380(8) . n
C59 C60 1.398(8) . n
C60 C61 1.374(8) . n
C61 C62 1.382(9) . n
C62 C63 1.392(9) . n
C63 C64 1.367(8) . n
C67 C68 1.384(8) . n
C67 C72 1.389(8) . n
C68 C69 1.379(8) . n
C69 C70 1.361(8) . n
C70 C71 1.386(8) . n
C71 C72 1.383(8) . n
C74 C79 1.385(8) . n
C74 C75 1.386(8) . n
C75 C76 1.391(8) . n
C76 C77 1.382(9) . n
C77 C78 1.367(9) . n
C78 C79 1.390(8) . n
C82 C87 1.370(8) . n
C82 C83 1.384(8) . n
C83 C84 1.367(8) . n
C84 C85 1.380(8) . n
C85 C86 1.375(9) . n
C86 C87 1.388(8) . n
C89 C94 1.366(9) . n
C89 C90 1.388(8) . n
C90 C91 1.398(8) . n
C91 C92 1.371(9) . n
C92 C93 1.380(9) . n
C93 C94 1.382(9) . n
C97 Cl3 2.01(2) 2_676 n
