#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:34:28 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/70/4347039.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_4347039
loop_
_publ_author_name
'Fleischmann, Martin'
'Dütsch, Luis'
'Elsayed Moussa, Mehdi'
'Balázs, Gábor'
'Kremer, Werner'
'Lescop, Christophe'
'Scheer, Manfred'
_publ_section_title
;
 Self-Assembly of Reactive Linear Cu3 Building Blocks for Supramolecular
 Coordination Chemistry and Their Reactivity toward E(n) Ligand Complexes.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2840
_journal_page_last               2854
_journal_paper_doi               10.1021/acs.inorgchem.5b02641
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C71 H63 Br2 Cu3 Mo O2 P9, B F4, C H2 Cl2'
_chemical_formula_sum            'C72 H65 B Br2 Cl2 Cu3 F4 Mo O2 P9'
_chemical_formula_weight         1845.07
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 110.373(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7309(7)
_cell_length_b                   21.1741(15)
_cell_length_c                   14.8684(13)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      26.8151
_cell_measurement_theta_min      3.1969
_cell_volume                     3757.3(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17526
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    2.384
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.7458
_exptl_crystal_size_mid          0.2240
_exptl_crystal_size_min          0.0656
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         11560
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0312P)²]         where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                10589
_reflns_number_total             11560
_reflns_threshold_expression     >2σ(i)
_cod_data_source_file            ic5b02641_si_010.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4347039
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo Uani 0.26019(4) 0.36255(2) 0.29633(2) 1.000 0.0175(2) . .
Br1 Br Uani 0.02181(5) 0.58890(3) 0.09983(3) 1.000 0.0192(2) . .
Br2 Br Uani 0.08428(5) 0.24083(3) 0.05051(3) 1.000 0.0183(2) . .
Cu1 Cu Uani -0.00316(6) 0.34456(3) -0.00465(4) 1.000 0.0168(2) . .
Cu2 Cu Uani 0.06330(6) 0.70441(3) 0.10365(3) 1.000 0.0164(2) . .
Cu3 Cu Uani 0.17596(5) 0.58190(3) 0.25111(3) 1.000 0.0161(2) . .
P1 P Uani 0.10608(13) 0.39886(7) 0.14715(8) 1.000 0.0193(5) . .
P2 P Uani 0.17926(12) 0.47086(7) 0.25226(8) 1.000 0.0179(4) . .
P3 P Uani 0.06264(13) 0.40454(8) 0.27358(8) 1.000 0.0209(5) . .
P4 P Uani -0.18227(12) 0.35102(7) -0.00754(7) 1.000 0.0159(4) . .
P5 P Uani 0.23405(12) 0.71695(7) 0.09665(7) 1.000 0.0142(4) . .
P6 P Uani 0.34326(12) 0.61140(7) 0.24653(7) 1.000 0.0156(4) . .
P7 P Uani 0.13078(12) 0.63218(7) 0.36599(7) 1.000 0.0158(4) . .
P8 P Uani 0.02465(12) 0.74337(7) 0.22790(7) 1.000 0.0139(4) . .
P9 P Uani 0.02421(12) 0.37846(7) -0.14007(7) 1.000 0.0154(4) . .
O1 O Uani 0.2874(4) 0.3954(2) 0.5100(2) 1.000 0.0437(18) . .
O2 O Uani 0.1337(4) 0.2400(2) 0.3215(3) 1.000 0.0391(16) . .
C1 C Uani 0.3611(5) 0.2954(3) 0.2369(4) 1.000 0.033(2) . .
C2 C Uani 0.4216(5) 0.3041(3) 0.3362(4) 1.000 0.026(2) . .
C3 C Uani 0.4524(5) 0.3679(3) 0.3502(3) 1.000 0.0252(18) . .
C4 C Uani 0.4152(5) 0.3992(3) 0.2583(3) 1.000 0.025(2) . .
C5 C Uani 0.3583(5) 0.3538(3) 0.1906(3) 1.000 0.030(2) . .
C6 C Uani 0.1763(5) 0.2866(3) 0.3106(3) 1.000 0.023(2) . .
C7 C Uani 0.2766(5) 0.3828(3) 0.4333(3) 1.000 0.026(2) . .
C8 C Uani -0.2807(5) 0.2989(3) -0.0965(3) 1.000 0.0176(16) . .
C9 C Uani 0.3496(5) 0.6924(3) 0.2058(3) 1.000 0.0170(16) . .
C10 C Uani 0.1172(5) 0.7175(3) 0.3482(3) 1.000 0.0170(15) . .
C11 C Uani 0.0452(5) 0.8285(3) 0.2462(3) 1.000 0.0176(15) . .
C12 C Uani -0.2129(5) 0.3320(3) 0.1008(3) 1.000 0.0194(18) . .
C13 C Uani -0.1400(5) 0.2902(3) 0.1673(3) 1.000 0.026(2) . .
C14 C Uani -0.1672(6) 0.2703(3) 0.2456(4) 1.000 0.035(2) . .
C15 C Uani -0.2601(7) 0.2918(4) 0.2599(4) 1.000 0.046(3) . .
C16 C Uani -0.3311(7) 0.3334(4) 0.1953(4) 1.000 0.046(3) . .
C17 C Uani -0.3067(6) 0.3526(3) 0.1158(4) 1.000 0.036(2) . .
C18 C Uani -0.2453(5) 0.4275(3) -0.0435(3) 1.000 0.0200(18) . .
C19 C Uani -0.3156(5) 0.4414(3) -0.1368(4) 1.000 0.029(2) . .
C20 C Uani -0.3556(6) 0.5020(3) -0.1631(4) 1.000 0.039(2) . .
C21 C Uani -0.3271(6) 0.5500(3) -0.0961(5) 1.000 0.041(2) . .
C22 C Uani -0.2595(6) 0.5374(3) -0.0042(4) 1.000 0.033(2) . .
C23 C Uani -0.2165(5) 0.4783(3) 0.0233(4) 1.000 0.026(2) . .
C24 C Uani 0.2640(5) 0.6781(3) -0.0013(3) 1.000 0.0171(16) . .
C25 C Uani 0.1796(5) 0.6440(3) -0.0664(3) 1.000 0.024(2) . .
C26 C Uani 0.1972(6) 0.6113(3) -0.1408(4) 1.000 0.035(2) . .
C27 C Uani 0.2997(7) 0.6146(3) -0.1504(4) 1.000 0.041(3) . .
C28 C Uani 0.3852(7) 0.6488(4) -0.0875(4) 1.000 0.041(3) . .
C29 C Uani 0.3665(6) 0.6823(3) -0.0131(4) 1.000 0.032(2) . .
C30 C Uani 0.4007(5) 0.5643(2) 0.1722(3) 1.000 0.0151(15) . .
C31 C Uani 0.3240(5) 0.5326(3) 0.0930(3) 1.000 0.0188(16) . .
C32 C Uani 0.3634(5) 0.4982(3) 0.0317(3) 1.000 0.0244(18) . .
C33 C Uani 0.4775(6) 0.4946(3) 0.0492(4) 1.000 0.031(2) . .
C34 C Uani 0.5524(5) 0.5251(3) 0.1284(3) 1.000 0.029(2) . .
C35 C Uani 0.5130(5) 0.5588(3) 0.1895(3) 1.000 0.021(2) . .
C36 C Uani 0.4570(5) 0.6096(3) 0.3640(3) 1.000 0.0191(18) . .
C37 C Uani 0.4728(5) 0.5547(3) 0.4150(3) 1.000 0.026(2) . .
C38 C Uani 0.5526(6) 0.5499(3) 0.5068(3) 1.000 0.035(2) . .
C39 C Uani 0.6156(5) 0.6027(3) 0.5467(3) 1.000 0.031(2) . .
C40 C Uani 0.5988(5) 0.6579(3) 0.4973(3) 1.000 0.031(2) . .
C41 C Uani 0.5200(5) 0.6625(3) 0.4052(3) 1.000 0.0233(18) . .
C42 C Uani 0.2383(5) 0.6243(3) 0.4852(3) 1.000 0.019(2) . .
C43 C Uani 0.2596(6) 0.5627(3) 0.5212(3) 1.000 0.036(2) . .
C44 C Uani 0.3428(6) 0.5515(3) 0.6084(4) 1.000 0.040(3) . .
C45 C Uani 0.4060(6) 0.6010(3) 0.6598(3) 1.000 0.033(2) . .
C46 C Uani 0.3860(5) 0.6620(3) 0.6250(4) 1.000 0.033(2) . .
C47 C Uani 0.3019(5) 0.6731(3) 0.5371(3) 1.000 0.028(2) . .
C48 C Uani 0.0028(5) 0.6098(3) 0.3864(3) 1.000 0.0195(16) . .
C49 C Uani -0.0249(6) 0.6351(3) 0.4627(4) 1.000 0.032(2) . .
C50 C Uani -0.1230(6) 0.6195(3) 0.4744(4) 1.000 0.035(2) . .
C51 C Uani -0.1978(6) 0.5770(4) 0.4109(4) 1.000 0.040(2) . .
C52 C Uani -0.1699(5) 0.5523(3) 0.3367(4) 1.000 0.034(2) . .
C53 C Uani -0.0711(5) 0.5683(3) 0.3238(3) 1.000 0.0220(18) . .
C54 C Uani -0.1160(5) 0.7298(3) 0.2288(3) 1.000 0.0186(16) . .
C55 C Uani -0.1880(5) 0.6931(3) 0.1567(3) 1.000 0.0229(18) . .
C56 C Uani -0.2967(6) 0.6825(3) 0.1553(5) 1.000 0.036(2) . .
C57 C Uani -0.3327(6) 0.7081(3) 0.2234(5) 1.000 0.040(3) . .
C58 C Uani -0.2626(6) 0.7461(4) 0.2938(4) 1.000 0.040(3) . .
C59 C Uani -0.1548(6) 0.7563(3) 0.2974(3) 1.000 0.032(2) . .
C60 C Uani -0.0347(5) 0.4557(3) -0.1845(3) 1.000 0.0202(16) . .
C61 C Uani -0.0358(5) 0.5018(3) -0.1182(3) 1.000 0.0195(18) . .
C62 C Uani -0.0784(5) 0.5614(3) -0.1486(3) 1.000 0.025(2) . .
C63 C Uani -0.1189(5) 0.5760(3) -0.2452(3) 1.000 0.027(2) . .
C64 C Uani -0.1200(7) 0.5296(3) -0.3114(3) 1.000 0.041(2) . .
C65 C Uani -0.0785(6) 0.4704(3) -0.2816(3) 1.000 0.035(2) . .
C66 C Uani 0.1680(5) 0.3825(3) -0.1396(3) 1.000 0.0185(18) . .
C67 C Uani 0.1986(6) 0.4196(3) -0.2043(3) 1.000 0.029(2) . .
C68 C Uani 0.3078(7) 0.4169(4) -0.2047(4) 1.000 0.041(3) . .
C69 C Uani 0.3858(6) 0.3784(3) -0.1426(4) 1.000 0.040(2) . .
C70 C Uani 0.3559(5) 0.3421(3) -0.0778(4) 1.000 0.029(2) . .
C71 C Uani 0.2487(5) 0.3431(3) -0.0766(3) 1.000 0.0212(18) . .
Cl1 Cl Uani 0.7815(2) 0.38315(15) 0.48324(13) 1.000 0.0883(12) . .
Cl2 Cl Uani 1.0066(3) 0.3656(3) 0.5015(2) 1.000 0.217(3) . .
C72 C Uani 0.8870(7) 0.4015(4) 0.4391(5) 1.000 0.058(3) . .
F1 F Uani 0.4779(6) 0.8049(2) 0.4514(3) 1.000 0.112(3) . .
F2 F Uani 0.4826(4) 0.8282(3) 0.3082(3) 1.000 0.0702(19) . .
F3 F Uani 0.4342(4) 0.9017(2) 0.3997(3) 1.000 0.079(2) . .
F4 F Uani 0.3189(4) 0.8228(2) 0.3276(3) 1.000 0.0584(18) . .
B1 B Uani 0.4288(7) 0.8402(4) 0.3721(4) 1.000 0.037(3) . .
H1 H Uiso 0.32890 0.25780 0.20760 1.000 0.0400 calc R
H2 H Uiso 0.43790 0.27300 0.38330 1.000 0.0320 calc R
H3 H Uiso 0.49040 0.38690 0.40900 1.000 0.0300 calc R
H4 H Uiso 0.42680 0.44130 0.24640 1.000 0.0300 calc R
H5 H Uiso 0.32400 0.36100 0.12520 1.000 0.0360 calc R
H8A H Uiso -0.35120 0.29870 -0.08500 1.000 0.0220 calc R
H8B H Uiso -0.29500 0.31660 -0.15980 1.000 0.0220 calc R
H9A H Uiso 0.41960 0.69750 0.19420 1.000 0.0200 calc R
H9B H Uiso 0.35150 0.72090 0.25740 1.000 0.0200 calc R
H10A H Uiso 0.19120 0.73510 0.36030 1.000 0.0200 calc R
H10B H Uiso 0.08900 0.73510 0.39560 1.000 0.0200 calc R
H11A H Uiso 0.12500 0.83710 0.26820 1.000 0.0210 calc R
H11B H Uiso 0.01810 0.84110 0.29700 1.000 0.0210 calc R
H13 H Uiso -0.07470 0.27610 0.15890 1.000 0.0310 calc R
H14 H Uiso -0.12080 0.24170 0.28880 1.000 0.0420 calc R
H15 H Uiso -0.27630 0.27870 0.31340 1.000 0.0550 calc R
H16 H Uiso -0.39490 0.34840 0.20520 1.000 0.0550 calc R
H17 H Uiso -0.35520 0.38000 0.07180 1.000 0.0420 calc R
H19 H Uiso -0.33610 0.40930 -0.18230 1.000 0.0350 calc R
H20 H Uiso -0.40160 0.51030 -0.22590 1.000 0.0460 calc R
H21 H Uiso -0.35390 0.59070 -0.11350 1.000 0.0490 calc R
H22 H Uiso -0.24210 0.56980 0.04090 1.000 0.0390 calc R
H23 H Uiso -0.16830 0.47140 0.08580 1.000 0.0320 calc R
H25 H Uiso 0.10930 0.64290 -0.06040 1.000 0.0280 calc R
H26 H Uiso 0.14000 0.58740 -0.18330 1.000 0.0420 calc R
H27 H Uiso 0.31170 0.59330 -0.20070 1.000 0.0490 calc R
H28 H Uiso 0.45520 0.64980 -0.09410 1.000 0.0490 calc R
H29 H Uiso 0.42310 0.70720 0.02810 1.000 0.0370 calc R
H31 H Uiso 0.24760 0.53470 0.08190 1.000 0.0230 calc R
H32 H Uiso 0.31330 0.47760 -0.02100 1.000 0.0290 calc R
H33 H Uiso 0.50400 0.47190 0.00790 1.000 0.0370 calc R
H34 H Uiso 0.62900 0.52280 0.14030 1.000 0.0350 calc R
H35 H Uiso 0.56370 0.57810 0.24330 1.000 0.0260 calc R
H37 H Uiso 0.42920 0.51970 0.38790 1.000 0.0300 calc R
H38 H Uiso 0.56330 0.51200 0.54050 1.000 0.0420 calc R
H39 H Uiso 0.66970 0.60040 0.60770 1.000 0.0370 calc R
H40 H Uiso 0.64060 0.69330 0.52560 1.000 0.0370 calc R
H41 H Uiso 0.50980 0.70040 0.37160 1.000 0.0280 calc R
H43 H Uiso 0.21760 0.52930 0.48620 1.000 0.0440 calc R
H44 H Uiso 0.35620 0.51060 0.63260 1.000 0.0480 calc R
H45 H Uiso 0.46260 0.59330 0.71820 1.000 0.0390 calc R
H46 H Uiso 0.42830 0.69540 0.66000 1.000 0.0390 calc R
H47 H Uiso 0.28860 0.71410 0.51320 1.000 0.0340 calc R
H49 H Uiso 0.02430 0.66290 0.50550 1.000 0.0380 calc R
H50 H Uiso -0.14080 0.63700 0.52470 1.000 0.0420 calc R
H51 H Uiso -0.26470 0.56600 0.41890 1.000 0.0480 calc R
H52 H Uiso -0.21870 0.52410 0.29440 1.000 0.0410 calc R
H53 H Uiso -0.05410 0.55120 0.27290 1.000 0.0270 calc R
H55 H Uiso -0.16420 0.67560 0.10970 1.000 0.0270 calc R
H56 H Uiso -0.34530 0.65760 0.10710 1.000 0.0430 calc R
H57 H Uiso -0.40490 0.69980 0.22230 1.000 0.0470 calc R
H58 H Uiso -0.28820 0.76490 0.33890 1.000 0.0480 calc R
H59 H Uiso -0.10700 0.78120 0.34610 1.000 0.0380 calc R
H61 H Uiso -0.00770 0.49250 -0.05300 1.000 0.0230 calc R
H62 H Uiso -0.07990 0.59170 -0.10370 1.000 0.0300 calc R
H63 H Uiso -0.14500 0.61640 -0.26560 1.000 0.0320 calc R
H64 H Uiso -0.14920 0.53870 -0.37660 1.000 0.0490 calc R
H65 H Uiso -0.07980 0.43990 -0.32690 1.000 0.0410 calc R
H67 H Uiso 0.14620 0.44600 -0.24690 1.000 0.0350 calc R
H68 H Uiso 0.32780 0.44170 -0.24780 1.000 0.0500 calc R
H69 H Uiso 0.45830 0.37660 -0.14380 1.000 0.0480 calc R
H70 H Uiso 0.40940 0.31660 -0.03440 1.000 0.0350 calc R
H71 H Uiso 0.22960 0.31760 -0.03370 1.000 0.0250 calc R
H72A H Uiso 0.86430 0.38880 0.37240 1.000 0.0700 calc R
H72B H Uiso 0.89860 0.44690 0.44210 1.000 0.0700 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
C C 0.0033 0.0016 '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
P1 Mo1 P2 50.69(4) . . yes
P1 Mo1 P3 49.67(4) . . yes
P1 Mo1 C1 102.69(15) . . yes
P1 Mo1 C2 138.29(15) . . yes
P1 Mo1 C3 134.54(13) . . yes
P1 Mo1 C4 98.54(12) . . yes
P1 Mo1 C5 82.31(14) . . yes
P1 Mo1 C6 93.35(15) . . yes
P1 Mo1 C7 126.82(18) . . yes
P2 Mo1 P3 49.92(5) . . yes
P2 Mo1 C1 134.60(15) . . yes
P2 Mo1 C2 144.23(17) . . yes
P2 Mo1 C3 109.70(16) . . yes
P2 Mo1 C4 86.48(16) . . yes
P2 Mo1 C5 99.47(15) . . yes
P2 Mo1 C6 125.63(19) . . yes
P2 Mo1 C7 87.60(18) . . yes
P3 Mo1 C1 144.77(16) . . yes
P3 Mo1 C2 165.06(16) . . yes
P3 Mo1 C3 154.34(16) . . yes
P3 Mo1 C4 135.48(15) . . yes
P3 Mo1 C5 131.81(14) . . yes
P3 Mo1 C6 75.90(19) . . yes
P3 Mo1 C7 79.20(18) . . yes
C1 Mo1 C2 36.1(2) . . yes
C1 Mo1 C3 59.5(2) . . yes
C1 Mo1 C4 59.0(2) . . yes
C1 Mo1 C5 35.5(2) . . yes
C1 Mo1 C6 86.2(2) . . yes
C1 Mo1 C7 130.2(2) . . yes
C2 Mo1 C3 35.6(2) . . yes
C2 Mo1 C4 59.5(2) . . yes
C2 Mo1 C5 59.3(2) . . yes
C2 Mo1 C6 90.1(2) . . yes
C2 Mo1 C7 94.9(2) . . yes
C3 Mo1 C4 36.00(17) . . yes
C3 Mo1 C5 58.88(17) . . yes
C3 Mo1 C6 123.4(2) . . yes
C3 Mo1 C7 85.1(2) . . yes
C4 Mo1 C5 34.63(19) . . yes
C4 Mo1 C6 144.8(2) . . yes
C4 Mo1 C7 111.7(2) . . yes
C5 Mo1 C6 116.3(2) . . yes
C5 Mo1 C7 143.7(2) . . yes
C6 Mo1 C7 86.3(2) . . yes
Cu2 Br1 Cu3 86.69(3) . . yes
Cu1 Br2 Cu2 82.14(3) . 2_545 yes
Br2 Cu1 P1 93.72(4) . . yes
Br2 Cu1 P4 113.18(5) . . yes
Br2 Cu1 P9 112.59(5) . . yes
P1 Cu1 P4 103.32(5) . . yes
P1 Cu1 P9 116.64(6) . . yes
P4 Cu1 P9 115.24(5) . . yes
Br1 Cu2 P5 108.52(5) . . yes
Br1 Cu2 P8 105.97(5) . . yes
Br1 Cu2 Br2 101.17(3) . 2_555 yes
P5 Cu2 P8 119.68(5) . . yes
Br2 Cu2 P5 110.54(4) 2_555 . yes
Br2 Cu2 P8 109.27(5) 2_555 . yes
Br1 Cu3 P2 94.28(4) . . yes
Br1 Cu3 P6 115.21(4) . . yes
Br1 Cu3 P7 109.73(5) . . yes
P2 Cu3 P6 105.30(6) . . yes
P2 Cu3 P7 118.43(5) . . yes
P6 Cu3 P7 112.80(6) . . yes
Mo1 P1 Cu1 132.69(7) . . yes
Mo1 P1 P2 64.42(5) . . yes
Mo1 P1 P3 66.63(5) . . yes
Cu1 P1 P2 162.39(8) . . yes
Cu1 P1 P3 126.19(9) . . yes
P2 P1 P3 60.04(7) . . yes
Mo1 P2 Cu3 157.16(7) . . yes
Mo1 P2 P1 64.90(6) . . yes
Mo1 P2 P3 66.74(6) . . yes
Cu3 P2 P1 134.56(7) . . yes
Cu3 P2 P3 130.08(9) . . yes
P1 P2 P3 59.75(7) . . yes
Mo1 P3 P1 63.70(6) . . yes
Mo1 P3 P2 63.34(6) . . yes
P1 P3 P2 60.21(7) . . yes
Cu1 P4 C8 113.9(2) . . yes
Cu1 P4 C12 119.4(2) . . yes
Cu1 P4 C18 113.6(2) . . yes
C8 P4 C12 101.6(3) . . yes
C8 P4 C18 101.8(3) . . yes
C12 P4 C18 104.5(3) . . yes
Cu2 P5 C9 114.7(2) . . yes
Cu2 P5 C24 117.5(2) . . yes
Cu2 P5 C8 115.7(2) . 2_555 yes
C9 P5 C24 104.5(3) . . yes
C8 P5 C9 96.2(3) 2_555 . yes
C8 P5 C24 105.5(3) 2_555 . yes
Cu3 P6 C9 115.0(2) . . yes
Cu3 P6 C30 116.89(19) . . yes
Cu3 P6 C36 114.0(2) . . yes
C9 P6 C30 103.8(2) . . yes
C9 P6 C36 102.9(3) . . yes
C30 P6 C36 102.4(3) . . yes
Cu3 P7 C10 113.24(17) . . yes
Cu3 P7 C42 112.9(2) . . yes
Cu3 P7 C48 118.90(18) . . yes
C10 P7 C42 103.4(3) . . yes
C10 P7 C48 103.7(3) . . yes
C42 P7 C48 103.0(2) . . yes
Cu2 P8 C10 116.2(2) . . yes
Cu2 P8 C11 115.27(18) . . yes
Cu2 P8 C54 116.73(16) . . yes
C10 P8 C11 97.9(2) . . yes
C10 P8 C54 104.1(3) . . yes
C11 P8 C54 104.2(3) . . yes
Cu1 P9 C60 115.65(18) . . yes
Cu1 P9 C66 118.19(15) . . yes
Cu1 P9 C11 113.6(2) . 2_545 yes
C60 P9 C66 104.1(3) . . yes
C11 P9 C60 100.9(2) 2_545 . yes
C11 P9 C66 102.1(3) 2_545 . yes
Mo1 C1 C2 72.1(4) . . yes
Mo1 C1 C5 73.8(4) . . yes
C2 C1 C5 107.8(5) . . no
Mo1 C2 C1 71.8(4) . . yes
Mo1 C2 C3 72.4(4) . . yes
C1 C2 C3 107.6(5) . . no
Mo1 C3 C2 72.1(4) . . yes
Mo1 C3 C4 74.6(4) . . yes
C2 C3 C4 108.6(5) . . no
Mo1 C4 C3 69.4(4) . . yes
Mo1 C4 C5 71.4(4) . . yes
C3 C4 C5 106.5(5) . . no
Mo1 C5 C1 70.7(3) . . yes
Mo1 C5 C4 74.0(3) . . yes
C1 C5 C4 109.4(4) . . no
Mo1 C6 O2 175.6(5) . . yes
Mo1 C7 O1 178.3(5) . . yes
P4 C8 P5 115.4(3) . 2_545 yes
P5 C9 P6 116.2(3) . . yes
P7 C10 P8 115.4(3) . . yes
P8 C11 P9 115.9(3) . 2_555 yes
P4 C12 C13 117.8(5) . . yes
P4 C12 C17 122.8(4) . . yes
C13 C12 C17 119.2(5) . . no
C12 C13 C14 118.9(6) . . no
C13 C14 C15 121.1(6) . . no
C14 C15 C16 120.1(7) . . no
C15 C16 C17 119.6(8) . . no
C12 C17 C16 121.1(6) . . no
P4 C18 C19 123.3(4) . . yes
P4 C18 C23 119.5(4) . . yes
C19 C18 C23 117.1(6) . . no
C18 C19 C20 121.4(6) . . no
C19 C20 C21 120.0(6) . . no
C20 C21 C22 119.7(6) . . no
C21 C22 C23 121.7(6) . . no
C18 C23 C22 120.2(5) . . no
P5 C24 C25 118.0(5) . . yes
P5 C24 C29 122.9(4) . . yes
C25 C24 C29 119.1(5) . . no
C24 C25 C26 121.3(6) . . no
C25 C26 C27 119.0(6) . . no
C26 C27 C28 121.2(6) . . no
C27 C28 C29 119.6(8) . . no
C24 C29 C28 119.7(6) . . no
P6 C30 C31 117.4(5) . . yes
P6 C30 C35 123.2(4) . . yes
C31 C30 C35 119.4(5) . . no
C30 C31 C32 119.6(6) . . no
C31 C32 C33 120.0(5) . . no
C32 C33 C34 119.9(6) . . no
C33 C34 C35 119.9(6) . . no
C30 C35 C34 121.1(5) . . no
P6 C36 C37 117.4(4) . . yes
P6 C36 C41 123.0(4) . . yes
C37 C36 C41 119.4(4) . . no
C36 C37 C38 121.5(6) . . no
C37 C38 C39 118.5(5) . . no
C38 C39 C40 120.4(5) . . no
C39 C40 C41 121.1(6) . . no
C36 C41 C40 119.0(5) . . no
P7 C42 C43 115.8(4) . . yes
P7 C42 C47 124.9(4) . . yes
C43 C42 C47 119.3(5) . . no
C42 C43 C44 120.2(6) . . no
C43 C44 C45 119.9(6) . . no
C44 C45 C46 120.5(5) . . no
C45 C46 C47 119.4(6) . . no
C42 C47 C46 120.8(6) . . no
P7 C48 C49 121.7(5) . . yes
P7 C48 C53 119.4(4) . . yes
C49 C48 C53 118.8(6) . . no
C48 C49 C50 120.7(6) . . no
C49 C50 C51 120.4(6) . . no
C50 C51 C52 118.6(7) . . no
C51 C52 C53 121.4(6) . . no
C48 C53 C52 120.1(5) . . no
P8 C54 C55 118.2(4) . . yes
P8 C54 C59 122.8(5) . . yes
C55 C54 C59 119.0(6) . . no
C54 C55 C56 119.3(5) . . no
C55 C56 C57 120.9(6) . . no
C56 C57 C58 120.2(7) . . no
C57 C58 C59 119.8(6) . . no
C54 C59 C58 120.8(5) . . no
P9 C60 C61 118.5(4) . . yes
P9 C60 C65 122.9(4) . . yes
C61 C60 C65 118.7(6) . . no
C60 C61 C62 120.5(4) . . no
C61 C62 C63 120.3(5) . . no
C62 C63 C64 119.2(6) . . no
C63 C64 C65 120.7(4) . . no
C60 C65 C64 120.7(5) . . no
P9 C66 C67 122.8(5) . . yes
P9 C66 C71 118.4(4) . . yes
C67 C66 C71 118.7(6) . . no
C66 C67 C68 119.8(6) . . no
C67 C68 C69 120.9(7) . . no
C68 C69 C70 119.4(7) . . no
C69 C70 C71 121.1(6) . . no
C66 C71 C70 120.2(5) . . no
Mo1 C1 H1 120.00 . . no
C2 C1 H1 126.00 . . no
C5 C1 H1 126.00 . . no
Mo1 C2 H2 121.00 . . no
C1 C2 H2 126.00 . . no
C3 C2 H2 126.00 . . no
Mo1 C3 H3 119.00 . . no
C2 C3 H3 126.00 . . no
C4 C3 H3 126.00 . . no
Mo1 C4 H4 124.00 . . no
C3 C4 H4 127.00 . . no
C5 C4 H4 127.00 . . no
Mo1 C5 H5 122.00 . . no
C1 C5 H5 125.00 . . no
C4 C5 H5 125.00 . . no
P4 C8 H8A 108.00 . . no
P4 C8 H8B 108.00 . . no
H8A C8 H8B 107.00 . . no
P5 C8 H8A 108.00 2_545 . no
P5 C8 H8B 108.00 2_545 . no
P5 C9 H9A 108.00 . . no
P5 C9 H9B 108.00 . . no
P6 C9 H9A 108.00 . . no
P6 C9 H9B 108.00 . . no
H9A C9 H9B 107.00 . . no
P7 C10 H10A 108.00 . . no
P7 C10 H10B 108.00 . . no
P8 C10 H10A 108.00 . . no
P8 C10 H10B 108.00 . . no
H10A C10 H10B 107.00 . . no
P8 C11 H11A 108.00 . . no
P8 C11 H11B 108.00 . . no
H11A C11 H11B 107.00 . . no
P9 C11 H11A 108.00 2_555 . no
P9 C11 H11B 108.00 2_555 . no
C12 C13 H13 121.00 . . no
C14 C13 H13 121.00 . . no
C13 C14 H14 119.00 . . no
C15 C14 H14 119.00 . . no
C14 C15 H15 120.00 . . no
C16 C15 H15 120.00 . . no
C15 C16 H16 120.00 . . no
C17 C16 H16 120.00 . . no
C12 C17 H17 119.00 . . no
C16 C17 H17 120.00 . . no
C18 C19 H19 119.00 . . no
C20 C19 H19 119.00 . . no
C19 C20 H20 120.00 . . no
C21 C20 H20 120.00 . . no
C20 C21 H21 120.00 . . no
C22 C21 H21 120.00 . . no
C21 C22 H22 119.00 . . no
C23 C22 H22 119.00 . . no
C18 C23 H23 120.00 . . no
C22 C23 H23 120.00 . . no
C24 C25 H25 119.00 . . no
C26 C25 H25 119.00 . . no
C25 C26 H26 120.00 . . no
C27 C26 H26 121.00 . . no
C26 C27 H27 119.00 . . no
C28 C27 H27 119.00 . . no
C27 C28 H28 120.00 . . no
C29 C28 H28 120.00 . . no
C24 C29 H29 120.00 . . no
C28 C29 H29 120.00 . . no
C30 C31 H31 120.00 . . no
C32 C31 H31 120.00 . . no
C31 C32 H32 120.00 . . no
C33 C32 H32 120.00 . . no
C32 C33 H33 120.00 . . no
C34 C33 H33 120.00 . . no
C33 C34 H34 120.00 . . no
C35 C34 H34 120.00 . . no
C30 C35 H35 119.00 . . no
C34 C35 H35 119.00 . . no
C36 C37 H37 119.00 . . no
C38 C37 H37 119.00 . . no
C37 C38 H38 121.00 . . no
C39 C38 H38 121.00 . . no
C38 C39 H39 120.00 . . no
C40 C39 H39 120.00 . . no
C39 C40 H40 119.00 . . no
C41 C40 H40 119.00 . . no
C36 C41 H41 120.00 . . no
C40 C41 H41 120.00 . . no
C42 C43 H43 120.00 . . no
C44 C43 H43 120.00 . . no
C43 C44 H44 120.00 . . no
C45 C44 H44 120.00 . . no
C44 C45 H45 120.00 . . no
C46 C45 H45 120.00 . . no
C45 C46 H46 120.00 . . no
C47 C46 H46 120.00 . . no
C42 C47 H47 120.00 . . no
C46 C47 H47 120.00 . . no
C48 C49 H49 120.00 . . no
C50 C49 H49 120.00 . . no
C49 C50 H50 120.00 . . no
C51 C50 H50 120.00 . . no
C50 C51 H51 121.00 . . no
C52 C51 H51 121.00 . . no
C51 C52 H52 119.00 . . no
C53 C52 H52 119.00 . . no
C48 C53 H53 120.00 . . no
C52 C53 H53 120.00 . . no
C54 C55 H55 120.00 . . no
C56 C55 H55 120.00 . . no
C55 C56 H56 120.00 . . no
C57 C56 H56 120.00 . . no
C56 C57 H57 120.00 . . no
C58 C57 H57 120.00 . . no
C57 C58 H58 120.00 . . no
C59 C58 H58 120.00 . . no
C54 C59 H59 120.00 . . no
C58 C59 H59 120.00 . . no
C60 C61 H61 120.00 . . no
C62 C61 H61 120.00 . . no
C61 C62 H62 120.00 . . no
C63 C62 H62 120.00 . . no
C62 C63 H63 120.00 . . no
C64 C63 H63 120.00 . . no
C63 C64 H64 120.00 . . no
C65 C64 H64 120.00 . . no
C60 C65 H65 120.00 . . no
C64 C65 H65 120.00 . . no
C66 C67 H67 120.00 . . no
C68 C67 H67 120.00 . . no
C67 C68 H68 120.00 . . no
C69 C68 H68 120.00 . . no
C68 C69 H69 120.00 . . no
C70 C69 H69 120.00 . . no
C69 C70 H70 119.00 . . no
C71 C70 H70 119.00 . . no
C66 C71 H71 120.00 . . no
C70 C71 H71 120.00 . . no
Cl1 C72 Cl2 111.5(5) . . yes
Cl1 C72 H72A 109.00 . . no
Cl1 C72 H72B 109.00 . . no
Cl2 C72 H72A 109.00 . . no
Cl2 C72 H72B 109.00 . . no
H72A C72 H72B 108.00 . . no
F1 B1 F2 108.1(7) . . yes
F1 B1 F3 107.9(5) . . yes
F1 B1 F4 110.9(7) . . yes
F2 B1 F3 113.6(7) . . yes
F2 B1 F4 106.7(5) . . yes
F3 B1 F4 109.8(7) . . yes
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 P1 2.5160(14) . yes
Mo1 P2 2.5061(15) . yes
Mo1 P3 2.5764(18) . yes
Mo1 C1 2.290(6) . yes
Mo1 C2 2.293(7) . yes
Mo1 C3 2.297(6) . yes
Mo1 C4 2.365(6) . yes
Mo1 C5 2.331(6) . yes
Mo1 C6 1.982(6) . yes
Mo1 C7 2.020(4) . yes
Br1 Cu2 2.4987(9) . yes
Br1 Cu3 2.4206(7) . yes
Br2 Cu1 2.4699(9) . yes
Br2 Cu2 2.5259(8) 2_545 yes
Cu1 P1 2.4829(14) . yes
Cu1 P4 2.2698(18) . yes
Cu1 P9 2.2758(14) . yes
Cu2 P5 2.2281(18) . yes
Cu2 P8 2.2290(14) . yes
Cu3 P2 2.3515(16) . yes
Cu3 P6 2.2433(17) . yes
Cu3 P7 2.2508(14) . yes
Cl1 C72 1.732(9) . yes
Cl2 C72 1.665(10) . yes
P1 P3 2.1396(19) . yes
P1 P2 2.1496(19) . yes
P2 P3 2.146(2) . yes
P4 C12 1.829(5) . yes
P4 C18 1.804(6) . yes
P4 C8 1.840(6) . yes
P5 C8 1.834(7) 2_555 yes
P5 C9 1.846(5) . yes
P5 C24 1.825(5) . yes
P6 C36 1.841(5) . yes
P6 C30 1.820(5) . yes
P6 C9 1.830(6) . yes
P7 C42 1.831(5) . yes
P7 C10 1.825(6) . yes
P7 C48 1.821(7) . yes
P8 C11 1.828(6) . yes
P8 C10 1.849(5) . yes
P8 C54 1.818(7) . yes
P9 C66 1.830(7) . yes
P9 C11 1.849(5) 2_545 yes
P9 C60 1.825(6) . yes
F1 B1 1.352(8) . yes
F2 B1 1.375(9) . yes
F3 B1 1.360(9) . yes
F4 B1 1.374(10) . yes
O1 C7 1.132(5) . yes
O2 C6 1.164(8) . yes
C1 C2 1.420(8) . no
C1 C5 1.410(9) . no
C2 C3 1.402(9) . no
C3 C4 1.442(7) . no
C4 C5 1.398(8) . no
C12 C17 1.361(10) . no
C12 C13 1.408(8) . no
C13 C14 1.391(8) . no
C14 C15 1.351(12) . no
C15 C16 1.382(11) . no
C16 C17 1.384(9) . no
C18 C19 1.396(7) . no
C18 C23 1.423(8) . no
C19 C20 1.386(9) . no
C20 C21 1.380(9) . no
C21 C22 1.364(9) . no
C22 C23 1.370(9) . no
C24 C25 1.374(8) . no
C24 C29 1.379(10) . no
C25 C26 1.388(8) . no
C26 C27 1.363(12) . no
C27 C28 1.369(10) . no
C28 C29 1.403(10) . no
C30 C35 1.367(9) . no
C30 C31 1.411(7) . no
C31 C32 1.390(8) . no
C32 C33 1.386(10) . no
C33 C34 1.390(8) . no
C34 C35 1.380(8) . no
C36 C41 1.390(9) . no
C36 C37 1.364(8) . no
C37 C38 1.393(7) . no
C38 C39 1.383(9) . no
C39 C40 1.357(8) . no
C40 C41 1.391(7) . no
C42 C43 1.400(9) . no
C42 C47 1.373(8) . no
C43 C44 1.380(8) . no
C44 C45 1.379(9) . no
C45 C46 1.382(9) . no
C46 C47 1.391(8) . no
C48 C53 1.383(8) . no
C48 C49 1.406(8) . no
C49 C50 1.360(11) . no
C50 C51 1.408(10) . no
C51 C52 1.375(9) . no
C52 C53 1.379(9) . no
C54 C59 1.396(8) . no
C54 C55 1.382(8) . no
C55 C56 1.395(10) . no
C56 C57 1.361(10) . no
C57 C58 1.374(10) . no
C58 C59 1.372(11) . no
C60 C61 1.391(8) . no
C60 C65 1.390(6) . no
C61 C62 1.386(9) . no
C62 C63 1.382(6) . no
C63 C64 1.387(8) . no
C64 C65 1.373(9) . no
C66 C71 1.400(8) . no
C66 C67 1.398(8) . no
C67 C68 1.394(12) . no
C68 C69 1.366(10) . no
C69 C70 1.385(9) . no
C70 C71 1.371(9) . no
C1 H1 0.9300 . no
C2 H2 0.9300 . no
C3 H3 0.9300 . no
C4 H4 0.9300 . no
C5 H5 0.9300 . no
C8 H8A 0.9700 . no
C8 H8B 0.9700 . no
C9 H9A 0.9700 . no
C9 H9B 0.9700 . no
C10 H10A 0.9700 . no
C10 H10B 0.9700 . no
C11 H11B 0.9700 . no
C11 H11A 0.9700 . no
C13 H13 0.9300 . no
C14 H14 0.9300 . no
C15 H15 0.9300 . no
C16 H16 0.9300 . no
C17 H17 0.9300 . no
C19 H19 0.9300 . no
C20 H20 0.9300 . no
C21 H21 0.9300 . no
C22 H22 0.9300 . no
C23 H23 0.9300 . no
C25 H25 0.9300 . no
C26 H26 0.9300 . no
C27 H27 0.9300 . no
C28 H28 0.9300 . no
C29 H29 0.9300 . no
C31 H31 0.9300 . no
C32 H32 0.9300 . no
C33 H33 0.9300 . no
C34 H34 0.9300 . no
C35 H35 0.9300 . no
C37 H37 0.9300 . no
C38 H38 0.9300 . no
C39 H39 0.9300 . no
C40 H40 0.9300 . no
C41 H41 0.9300 . no
C43 H43 0.9300 . no
C44 H44 0.9300 . no
C45 H45 0.9300 . no
C46 H46 0.9300 . no
C47 H47 0.9300 . no
C49 H49 0.9300 . no
C50 H50 0.9300 . no
C51 H51 0.9300 . no
C52 H52 0.9300 . no
C53 H53 0.9300 . no
C55 H55 0.9300 . no
C56 H56 0.9300 . no
C57 H57 0.9300 . no
C58 H58 0.9300 . no
C59 H59 0.9300 . no
C61 H61 0.9300 . no
C62 H62 0.9300 . no
C63 H63 0.9300 . no
C64 H64 0.9300 . no
C65 H65 0.9300 . no
C67 H67 0.9300 . no
C68 H68 0.9300 . no
C69 H69 0.9300 . no
C70 H70 0.9300 . no
C71 H71 0.9300 . no
C72 H72A 0.9700 . no
C72 H72B 0.9700 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Mo1 O1 3.151(3) . no
Br1 P2 3.4983(15) . no
Br1 P5 3.8397(17) . no
Br1 P7 3.8214(12) . no
Br1 P8 3.7785(15) . no
Br1 C22 3.543(7) . no
Br1 C23 3.685(7) . no
Br1 C61 3.577(5) . no
Br1 C62 3.511(4) . no
Br1 Br2 3.8817(9) 2_555 no
Br2 P1 3.6140(16) . no
Br2 Br1 3.8817(9) 2_545 no
Br1 H53 3.1500 . no
Br1 H55 3.0400 . no
Br1 H31 3.1900 . no
Br1 H62 2.8500 . no
Br1 H22 3.1900 . no
Br1 H25 3.1700 . no
Br1 H61 2.9800 . no
Br2 H13 3.0900 . no
Br2 H71 3.0400 . no
Br2 H1 3.2000 . no
Br2 H55 3.2100 2_545 no
Cl1 H65 3.0100 1_656 no
Cl2 H59 2.8200 2_646 no
P1 C5 3.193(7) . no
P1 C6 3.293(6) . no
P1 Br2 3.6140(16) . no
P1 P4 3.730(2) . no
P2 P6 3.653(2) . no
P2 C5 3.693(7) . no
P2 Br1 3.4983(15) . no
P2 C7 3.152(5) . no
P2 C4 3.338(7) . no
P3 C7 2.961(6) . no
P3 C13 3.489(6) . no
P3 C6 2.842(7) . no
P4 P1 3.730(2) . no
P5 Br1 3.8397(17) . no
P6 P2 3.653(2) . no
P6 P7 3.743(2) . no
P7 P6 3.743(2) . no
P7 Br1 3.8214(12) . no
P8 Br1 3.7785(15) . no
P1 H5 3.0100 . no
F1 C3 3.074(6) 2_656 no
F1 C41 3.179(8) . no
F1 C2 2.966(7) 2_656 no
F2 C8 3.357(7) 2_555 no
F4 C11 3.269(8) . no
F4 C8 3.337(6) 2_555 no
F1 H2 2.4100 2_656 no
F1 H41 2.6100 . no
F1 H3 2.6300 2_656 no
F2 H41 2.8500 . no
F2 H19 2.7400 2_555 no
F2 H8B 2.6400 2_555 no
F2 H9B 2.7600 . no
F3 H38 2.5000 2_656 no
F3 H3 2.6800 2_656 no
F4 H10A 2.6200 . no
F4 H11A 2.3300 . no
F4 H9B 2.4900 . no
F4 H8B 2.4100 2_555 no
O1 Mo1 3.151(3) . no
O2 H63 2.7600 2_545 no
C1 C6 2.927(9) . no
C1 C4 2.292(9) . no
C1 C3 2.276(8) . no
C2 C6 3.034(9) . no
C2 C4 2.310(9) . no
C2 F1 2.966(7) 2_646 no
C2 C7 3.182(9) . no
C2 C5 2.287(7) . no
C3 C1 2.276(8) . no
C3 F1 3.074(6) 2_646 no
C3 C5 2.275(6) . no
C3 C7 2.926(9) . no
C4 C2 2.310(9) . no
C4 C1 2.292(9) . no
C4 P2 3.338(7) . no
C5 C2 2.287(7) . no
C5 C3 2.275(6) . no
C5 P1 3.193(7) . no
C5 P2 3.693(7) . no
C6 C7 2.736(8) . no
C6 C1 2.927(9) . no
C6 P1 3.293(6) . no
C6 C2 3.034(9) . no
C6 P3 2.842(7) . no
C7 C3 2.926(9) . no
C7 P3 2.961(6) . no
C7 C2 3.182(9) . no
C7 P2 3.152(5) . no
C7 C6 2.736(8) . no
C8 F2 3.357(7) 2_545 no
C8 F4 3.337(6) 2_545 no
C11 F4 3.269(8) . no
C12 C24 3.544(9) 2_545 no
C13 P3 3.489(6) . no
C13 C25 3.400(9) 2_545 no
C13 C24 3.392(8) 2_545 no
C15 C72 3.539(11) 1_455 no
C17 C23 3.376(9) . no
C18 C61 3.590(9) . no
C21 C62 3.523(10) . no
C22 Br1 3.543(7) . no
C23 C17 3.376(9) . no
C23 Br1 3.685(7) . no
C24 C30 3.516(7) . no
C24 C13 3.392(8) 2_555 no
C24 C31 3.361(9) . no
C24 C12 3.544(9) 2_555 no
C25 C62 3.542(9) . no
C25 C31 3.395(8) . no
C25 C13 3.400(9) 2_555 no
C27 C32 3.540(8) . no
C27 C45 3.541(10) 1_554 no
C30 C24 3.516(7) . no
C31 C25 3.395(8) . no
C31 C24 3.361(9) . no
C32 C27 3.540(8) . no
C35 C37 3.565(7) . no
C37 C43 3.588(10) . no
C37 C35 3.565(7) . no
C38 C45 3.576(9) . no
C38 C44 3.497(11) . no
C41 F1 3.179(8) . no
C43 C37 3.588(10) . no
C44 C38 3.497(11) . no
C45 C27 3.541(10) 1_556 no
C45 C38 3.576(9) . no
C48 C54 3.430(8) . no
C49 C59 3.540(8) . no
C52 C72 3.503(10) 1_455 no
C53 C55 3.577(8) . no
C54 C71 3.327(8) 2_555 no
C54 C66 3.470(9) 2_555 no
C54 C48 3.430(8) . no
C55 C53 3.577(8) . no
C55 C71 3.386(9) 2_555 no
C56 C70 3.565(9) 2_555 no
C57 C70 3.518(9) 2_555 no
C58 C69 3.593(10) 2_555 no
C59 C71 3.585(7) 2_555 no
C59 C49 3.540(8) . no
C59 C66 3.521(8) 2_555 no
C61 C18 3.590(9) . no
C61 Br1 3.577(5) . no
C62 C25 3.542(9) . no
C62 Br1 3.511(4) . no
C62 C21 3.523(10) . no
C65 C67 3.479(10) . no
C66 C59 3.521(8) 2_545 no
C66 C54 3.470(9) 2_545 no
C67 C65 3.479(10) . no
C69 C58 3.593(10) 2_545 no
C70 C57 3.518(9) 2_545 no
C70 C56 3.565(9) 2_545 no
C71 C54 3.327(8) 2_545 no
C71 C55 3.386(9) 2_545 no
C71 C59 3.585(7) 2_545 no
C72 C52 3.503(10) 1_655 no
C72 C15 3.539(11) 1_655 no
C1 H2 2.1100 . no
C1 H5 2.0900 . no
C2 H46 2.9800 2_646 no
C2 H3 2.0900 . no
C2 H1 2.1100 . no
C3 H2 2.0900 . no
C3 H4 2.1300 . no
C4 H5 2.0800 . no
C4 H3 2.1200 . no
C4 H16 2.9900 1_655 no
C5 H4 2.0900 . no
C5 H16 3.0800 1_655 no
C5 H1 2.1000 . no
C6 H1 2.9300 . no
C7 H3 2.8700 . no
C8 H29 3.0600 2_545 no
C8 H19 2.6400 . no
C9 H57 3.0500 1_655 no
C9 H41 2.6000 . no
C10 H47 2.6600 . no
C11 H59 2.9900 . no
C11 H65 2.6100 2_555 no
C12 H23 3.0300 . no
C14 H72A 3.0800 1_455 no
C15 H72A 2.7700 1_455 no
C17 H8A 3.0600 . no
C18 H17 2.7500 . no
C19 H8B 2.6900 . no
C20 H45 3.0600 1_454 no
C22 H34 2.9700 1_455 no
C23 H17 2.9800 . no
C29 H9A 2.9300 . no
C29 H8A 2.9000 2_555 no
C30 H4 2.8000 . no
C31 H4 2.9300 . no
C34 H52 3.0900 1_655 no
C35 H4 2.9600 . no
C36 H35 2.6800 . no
C38 H51 3.0600 1_655 no
C39 H51 2.9200 1_655 no
C40 H51 3.0900 1_655 no
C41 H9A 3.0400 . no
C41 H9B 2.7700 . no
C42 H49 2.9600 . no
C45 H27 2.7400 1_556 no
C47 H10A 2.8400 . no
C47 H10B 3.0900 . no
C49 H10B 2.9300 . no
C50 H64 2.9100 1_556 no
C51 H72B 2.9900 1_455 no
C52 H72B 2.6900 1_455 no
C55 H22 3.0700 . no
C57 H9A 3.0400 1_455 no
C59 H10B 2.9700 . no
C59 H11B 2.8400 . no
C60 H67 2.7700 . no
C62 H26 3.0500 . no
C62 H25 2.8700 . no
C63 H39 2.8600 1_454 no
C64 H39 2.9400 1_454 no
C65 H11B 2.8700 2_545 no
C65 H11A 2.9000 2_545 no
C65 H67 2.7700 . no
C66 H32 2.8800 . no
C67 H32 2.8800 . no
C68 H32 3.0000 . no
C69 H33 2.9700 . no
C70 H32 3.0900 . no
C71 H5 2.8400 . no
C71 H32 3.0000 . no
B1 H19 3.0300 2_555 no
B1 H9B 3.0100 . no
H1 Br2 3.2000 . no
H2 F1 2.4100 2_646 no
H2 H40 2.5700 2_646 no
H3 F3 2.6800 2_646 no
H3 F1 2.6300 2_646 no
H4 C35 2.9600 . no
H4 C31 2.9300 . no
H4 C30 2.8000 . no
H5 H71 2.4300 . no
H5 C71 2.8400 . no
H8A H29 2.4200 2_545 no
H8A C29 2.9000 2_545 no
H8A C17 3.0600 . no
H8B H9B 2.4500 2_545 no
H8B F4 2.4100 2_545 no
H8B C19 2.6900 . no
H8B F2 2.6400 2_545 no
H8B H19 2.0300 . no
H9A H41 2.4800 . no
H9A H57 2.1300 1_655 no
H9A C29 2.9300 . no
H9A H29 2.4900 . no
H9A C57 3.0400 1_655 no
H9A C41 3.0400 . no
H9B F2 2.7600 . no
H9B H8B 2.4500 2_555 no
H9B H41 2.1800 . no
H9B F4 2.4900 . no
H9B C41 2.7700 . no
H9B B1 3.0100 . no
H10A C47 2.8400 . no
H10A H11A 2.5400 . no
H10A F4 2.6200 . no
H10A H47 2.2200 . no
H10B H49 2.5700 . no
H10B H47 2.5700 . no
H10B H59 2.5400 . no
H10B C59 2.9700 . no
H10B C47 3.0900 . no
H10B C49 2.9300 . no
H11A C65 2.9000 2_555 no
H11A H10A 2.5400 . no
H11A F4 2.3300 . no
H11A H65 2.4900 2_555 no
H11B H65 2.2200 2_555 no
H11B C65 2.8700 2_555 no
H11B C59 2.8400 . no
H11B H59 2.3400 . no
H13 Br2 3.0900 . no
H16 C5 3.0800 1_455 no
H16 C4 2.9900 1_455 no
H17 H33 2.5900 1_455 no
H17 C18 2.7500 . no
H17 C23 2.9800 . no
H19 F2 2.7400 2_545 no
H19 B1 3.0300 2_545 no
H19 C8 2.6400 . no
H19 H8B 2.0300 . no
H20 H45 2.4000 1_454 no
H22 Br1 3.1900 . no
H22 H55 2.5200 . no
H22 C55 3.0700 . no
H23 C12 3.0300 . no
H25 H62 2.5100 . no
H25 C62 2.8700 . no
H25 Br1 3.1700 . no
H26 C62 3.0500 . no
H27 H45 2.6000 1_554 no
H27 C45 2.7400 1_554 no
H29 H8A 2.4200 2_555 no
H29 C8 3.0600 2_555 no
H29 H9A 2.4900 . no
H31 Br1 3.1900 . no
H32 C66 2.8800 . no
H32 C71 3.0000 . no
H32 C70 3.0900 . no
H32 C67 2.8800 . no
H32 C68 3.0000 . no
H33 C69 2.9700 . no
H33 H17 2.5900 1_655 no
H34 H52 2.4300 1_655 no
H34 C22 2.9700 1_655 no
H35 C36 2.6800 . no
H38 F3 2.5000 2_646 no
H39 H64 2.5900 1_656 no
H39 C64 2.9400 1_656 no
H39 H63 2.4800 1_656 no
H39 C63 2.8600 1_656 no
H40 H2 2.5700 2_656 no
H41 H9B 2.1800 . no
H41 F1 2.6100 . no
H41 F2 2.8500 . no
H41 C9 2.6000 . no
H41 H9A 2.4800 . no
H44 H68 2.4200 1_556 no
H45 H20 2.4000 1_656 no
H45 C20 3.0600 1_656 no
H45 H27 2.6000 1_556 no
H46 C2 2.9800 2_656 no
H47 H10A 2.2200 . no
H47 C10 2.6600 . no
H47 H10B 2.5700 . no
H49 H10B 2.5700 . no
H49 C42 2.9600 . no
H50 H64 2.5700 1_556 no
H51 C38 3.0600 1_455 no
H51 C39 2.9200 1_455 no
H51 C40 3.0900 1_455 no
H52 C34 3.0900 1_455 no
H52 H34 2.4300 1_455 no
H53 Br1 3.1500 . no
H55 Br2 3.2100 2_555 no
H55 H22 2.5200 . no
H55 Br1 3.0400 . no
H57 C9 3.0500 1_455 no
H57 H9A 2.1300 1_455 no
H59 Cl2 2.8200 2_656 no
H59 H10B 2.5400 . no
H59 H11B 2.3400 . no
H59 C11 2.9900 . no
H61 Br1 2.9800 . no
H62 Br1 2.8500 . no
H62 H25 2.5100 . no
H63 O2 2.7600 2_555 no
H63 H39 2.4800 1_454 no
H64 H50 2.5700 1_554 no
H64 H39 2.5900 1_454 no
H64 C50 2.9100 1_554 no
H65 Cl1 3.0100 1_454 no
H65 H11B 2.2200 2_545 no
H65 C11 2.6100 2_545 no
H65 H11A 2.4900 2_545 no
H67 C65 2.7700 . no
H67 C60 2.7700 . no
H68 H44 2.4200 1_554 no
H71 H5 2.4300 . no
H71 Br2 3.0400 . no
H72A C14 3.0800 1_655 no
H72A C15 2.7700 1_655 no
H72B C52 2.6900 1_655 no
H72B C51 2.9900 1_655 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 F1 0.9300 2.4100 2.966(7) 118.00 2_646 yes
C8 H8B F4 0.9700 2.4100 3.337(6) 160.00 2_545 yes
C9 H9B F4 0.9700 2.4900 3.398(7) 155.00 . yes
C11 H11A F4 0.9700 2.3300 3.269(8) 162.00 . yes
C38 H38 F3 0.9300 2.5000 3.413(7) 169.00 2_646 yes
C59 H59 Cl2 0.9300 2.8200 3.732(7) 167.00 2_656 yes
C62 H62 Br1 0.9300 2.8500 3.511(4) 129.00 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Mo1 C1 C2 171.9(3) . . . . no
P1 Mo1 C1 C5 56.5(3) . . . . no
P2 Mo1 C1 C2 125.6(3) . . . . no
P2 Mo1 C1 C5 10.2(4) . . . . no
P3 Mo1 C1 C2 -154.3(3) . . . . no
P3 Mo1 C1 C5 90.3(4) . . . . no
C2 Mo1 C1 C5 -115.4(5) . . . . no
C3 Mo1 C1 C2 37.4(4) . . . . no
C3 Mo1 C1 C5 -78.0(4) . . . . no
C4 Mo1 C1 C2 79.5(4) . . . . no
C4 Mo1 C1 C5 -35.9(3) . . . . no
C5 Mo1 C1 C2 115.4(5) . . . . no
C6 Mo1 C1 C2 -95.5(4) . . . . no
C6 Mo1 C1 C5 149.1(3) . . . . no
C7 Mo1 C1 C2 -13.7(5) . . . . no
C7 Mo1 C1 C5 -129.1(4) . . . . no
P1 Mo1 C2 C1 -11.9(5) . . . . no
P1 Mo1 C2 C3 104.1(3) . . . . no
P2 Mo1 C2 C1 -97.8(4) . . . . no
P2 Mo1 C2 C3 18.2(4) . . . . no
C1 Mo1 C2 C3 116.0(5) . . . . no
C3 Mo1 C2 C1 -116.0(5) . . . . no
C4 Mo1 C2 C1 -78.1(4) . . . . no
C4 Mo1 C2 C3 37.9(3) . . . . no
C5 Mo1 C2 C1 -37.6(4) . . . . no
C5 Mo1 C2 C3 78.3(3) . . . . no
C6 Mo1 C2 C1 83.3(4) . . . . no
C6 Mo1 C2 C3 -160.8(3) . . . . no
C7 Mo1 C2 C1 169.6(4) . . . . no
C7 Mo1 C2 C3 -74.5(3) . . . . no
P1 Mo1 C3 C2 -115.1(3) . . . . no
P1 Mo1 C3 C4 0.9(4) . . . . no
P2 Mo1 C3 C2 -168.8(3) . . . . no
P2 Mo1 C3 C4 -52.9(3) . . . . no
P3 Mo1 C3 C2 157.7(3) . . . . no
P3 Mo1 C3 C4 -86.4(4) . . . . no
C1 Mo1 C3 C2 -37.9(3) . . . . no
C1 Mo1 C3 C4 78.0(4) . . . . no
C2 Mo1 C3 C4 116.0(5) . . . . no
C4 Mo1 C3 C2 -116.0(5) . . . . no
C5 Mo1 C3 C2 -79.5(3) . . . . no
C5 Mo1 C3 C4 36.5(3) . . . . no
C6 Mo1 C3 C2 23.3(4) . . . . no
C6 Mo1 C3 C4 139.3(3) . . . . no
C7 Mo1 C3 C2 105.5(3) . . . . no
C7 Mo1 C3 C4 -138.5(4) . . . . no
P1 Mo1 C4 C3 -179.4(3) . . . . no
P1 Mo1 C4 C5 -62.9(3) . . . . no
P2 Mo1 C4 C3 131.3(3) . . . . no
P2 Mo1 C4 C5 -112.3(3) . . . . no
P3 Mo1 C4 C3 142.0(3) . . . . no
P3 Mo1 C4 C5 -101.6(4) . . . . no
C1 Mo1 C4 C3 -79.7(4) . . . . no
C1 Mo1 C4 C5 36.8(3) . . . . no
C2 Mo1 C4 C3 -37.4(3) . . . . no
C2 Mo1 C4 C5 79.1(4) . . . . no
C3 Mo1 C4 C5 116.5(5) . . . . no
C5 Mo1 C4 C3 -116.5(5) . . . . no
C6 Mo1 C4 C3 -71.0(4) . . . . no
C6 Mo1 C4 C5 45.5(5) . . . . no
C7 Mo1 C4 C3 45.2(4) . . . . no
C7 Mo1 C4 C5 161.7(3) . . . . no
P1 Mo1 C5 C1 -124.8(3) . . . . no
P1 Mo1 C5 C4 117.3(3) . . . . no
P2 Mo1 C5 C1 -172.7(3) . . . . no
P2 Mo1 C5 C4 69.5(3) . . . . no
P3 Mo1 C5 C1 -129.3(3) . . . . no
P3 Mo1 C5 C4 112.9(3) . . . . no
C1 Mo1 C5 C4 -117.9(5) . . . . no
C2 Mo1 C5 C1 38.2(3) . . . . no
C2 Mo1 C5 C4 -79.6(4) . . . . no
C3 Mo1 C5 C1 80.0(4) . . . . no
C3 Mo1 C5 C4 -37.9(3) . . . . no
C4 Mo1 C5 C1 117.9(5) . . . . no
C6 Mo1 C5 C1 -34.9(4) . . . . no
C6 Mo1 C5 C4 -152.7(3) . . . . no
C7 Mo1 C5 C1 88.4(5) . . . . no
C7 Mo1 C5 C4 -29.5(6) . . . . no
C3 Mo1 P2 P1 132.04(13) . . . . no
C4 Mo1 P2 P1 104.04(12) . . . . no
C5 Mo1 P2 P1 71.83(15) . . . . no
C6 Mo1 P2 P1 -60.39(17) . . . . no
C7 Mo1 P2 P1 -144.05(19) . . . . no
P1 Mo1 P2 P3 66.16(7) . . . . no
C1 Mo1 P2 P3 132.0(2) . . . . no
C2 Mo1 P2 P3 -172.9(2) . . . . no
C3 Mo1 P2 P3 -161.80(13) . . . . no
C4 Mo1 P2 P3 170.21(12) . . . . no
C5 Mo1 P2 P3 137.99(14) . . . . no
C6 Mo1 P2 P3 5.77(16) . . . . no
P2 Mo1 P1 Cu1 174.90(13) . . . . no
P3 Mo1 P1 Cu1 -118.45(12) . . . . no
C1 Mo1 P1 Cu1 36.66(19) . . . . no
C2 Mo1 P1 Cu1 43.8(3) . . . . no
C3 Mo1 P1 Cu1 96.1(2) . . . . no
C4 Mo1 P1 Cu1 96.63(17) . . . . no
C5 Mo1 P1 Cu1 65.93(18) . . . . no
C6 Mo1 P1 Cu1 -50.16(19) . . . . no
C7 Mo1 P1 Cu1 -138.0(2) . . . . no
P3 Mo1 P1 P2 66.65(7) . . . . no
C1 Mo1 P1 P2 -138.24(18) . . . . no
C2 Mo1 P1 P2 -131.1(3) . . . . no
C3 Mo1 P1 P2 -78.8(2) . . . . no
C4 Mo1 P1 P2 -78.27(16) . . . . no
C5 Mo1 P1 P2 -108.97(17) . . . . no
C6 Mo1 P1 P2 134.94(18) . . . . no
C7 Mo1 P1 P2 47.1(2) . . . . no
P2 Mo1 P1 P3 -66.65(7) . . . . no
C1 Mo1 P1 P3 155.11(18) . . . . no
C2 Mo1 P1 P3 162.3(3) . . . . no
C3 Mo1 P1 P3 -145.4(2) . . . . no
C4 Mo1 P1 P3 -144.92(16) . . . . no
C5 Mo1 P1 P3 -175.62(17) . . . . no
C6 Mo1 P1 P3 68.29(18) . . . . no
C7 Mo1 P1 P3 -19.5(2) . . . . no
C5 Mo1 P3 P2 -62.3(2) . . . . no
C6 Mo1 P3 P2 -175.17(14) . . . . no
C7 Mo1 P3 P2 96.01(19) . . . . no
C3 Mo1 P2 Cu3 -20.1(2) . . . . no
C4 Mo1 P2 Cu3 -48.08(19) . . . . no
C5 Mo1 P2 Cu3 -80.3(2) . . . . no
C6 Mo1 P2 Cu3 147.5(2) . . . . no
C7 Mo1 P2 P3 -77.89(19) . . . . no
P3 Mo1 P2 P1 -66.16(7) . . . . no
C1 Mo1 P2 P1 65.9(2) . . . . no
C2 Mo1 P2 P1 120.9(2) . . . . no
C6 Mo1 P3 P1 -107.00(14) . . . . no
C7 Mo1 P3 P1 164.18(19) . . . . no
P1 Mo1 P3 P2 -68.17(6) . . . . no
P1 Mo1 P2 Cu3 -152.12(19) . . . . no
P3 Mo1 P2 Cu3 141.72(18) . . . . no
C1 Mo1 P2 Cu3 -86.3(3) . . . . no
C2 Mo1 P2 Cu3 -31.2(3) . . . . no
C4 Mo1 P3 P1 54.16(18) . . . . no
C5 Mo1 P3 P1 5.8(2) . . . . no
C1 Mo1 P3 P1 -45.4(3) . . . . no
C3 Mo1 P3 P1 110.9(3) . . . . no
C7 Mo1 P2 Cu3 63.8(2) . . . . no
C1 Mo1 P3 P2 -113.5(3) . . . . no
C3 Mo1 P3 P2 42.8(3) . . . . no
C4 Mo1 P3 P2 -14.01(17) . . . . no
P2 Mo1 P3 P1 68.17(6) . . . . no
Cu2 Br1 Cu3 P6 -60.65(5) . . . . no
Cu2 Br1 Cu3 P7 67.94(5) . . . . no
Cu2 Br1 Cu3 P2 -169.78(5) . . . . no
Cu3 Br1 Cu2 Br2 -180.00(3) . . . 2_555 no
Cu3 Br1 Cu2 P8 -66.02(5) . . . . no
Cu3 Br1 Cu2 P5 63.70(4) . . . . no
Cu2 Br2 Cu1 P1 172.23(5) 2_545 . . . no
Cu1 Br2 Cu2 P5 -66.04(5) 2_555 2_555 . . no
Cu2 Br2 Cu1 P4 66.03(4) 2_545 . . . no
Cu1 Br2 Cu2 P8 67.68(5) 2_555 2_555 . . no
Cu1 Br2 Cu2 Br1 179.16(3) 2_555 2_555 . . no
Cu2 Br2 Cu1 P9 -66.86(5) 2_545 . . . no
P9 Cu1 P1 P3 156.36(9) . . . . no
Br2 Cu1 P1 P3 -86.04(10) . . . . no
P4 Cu1 P1 P3 28.84(11) . . . . no
P1 Cu1 P9 C60 -71.9(2) . . . . no
P4 Cu1 P9 C60 49.5(2) . . . . no
P9 Cu1 P4 C18 -50.55(17) . . . . no
P9 Cu1 P4 C12 -174.5(2) . . . . no
Br2 Cu1 P4 C18 177.85(16) . . . . no
P1 Cu1 P4 C18 77.84(16) . . . . no
Br2 Cu1 P1 Mo1 4.31(10) . . . . no
P4 Cu1 P1 Mo1 119.19(9) . . . . no
P9 Cu1 P1 Mo1 -113.29(9) . . . . no
Br2 Cu1 P4 C8 -66.2(2) . . . . no
Br2 Cu1 P4 C12 53.9(2) . . . . no
P1 Cu1 P4 C12 -46.1(2) . . . . no
P4 Cu1 P9 C66 173.9(2) . . . . no
Br2 Cu1 P9 C11 65.4(2) . . . 2_545 no
Br2 Cu1 P9 C60 -178.6(2) . . . . no
P4 Cu1 P9 C11 -66.5(2) . . . 2_545 no
P9 Cu1 P4 C8 65.4(2) . . . . no
Br2 Cu1 P9 C66 -54.2(2) . . . . no
P1 Cu1 P9 C66 52.5(2) . . . . no
P1 Cu1 P4 C8 -166.2(2) . . . . no
P1 Cu1 P9 C11 172.1(2) . . . 2_545 no
Br2 Cu2 P8 C54 52.2(2) 2_555 . . . no
Br2 Cu2 P5 C24 -57.0(2) 2_555 . . . no
Br1 Cu2 P5 C24 53.1(2) . . . . no
Br1 Cu2 P5 C8 179.01(15) . . . 2_555 no
Br1 Cu2 P8 C54 -56.1(2) . . . . no
P5 Cu2 P8 C54 -179.0(2) . . . . no
P5 Cu2 P8 C11 58.3(2) . . . . no
Br2 Cu2 P8 C11 -70.6(2) 2_555 . . . no
Br2 Cu2 P5 C9 179.6(2) 2_555 . . . no
P8 Cu2 P5 C8 -59.33(16) . . . 2_555 no
P8 Cu2 P5 C24 174.8(2) . . . . no
P8 Cu2 P5 C9 51.4(2) . . . . no
Br2 Cu2 P8 C10 175.7(2) 2_555 . . . no
Br1 Cu2 P5 C9 -70.3(2) . . . . no
Br2 Cu2 P5 C8 68.92(16) 2_555 . . 2_555 no
Br1 Cu2 P8 C11 -178.8(2) . . . . no
P5 Cu2 P8 C10 -55.5(2) . . . . no
Br1 Cu2 P8 C10 67.4(2) . . . . no
P7 Cu3 P2 P1 128.80(11) . . . . no
P6 Cu3 P7 C42 -54.5(2) . . . . no
P6 Cu3 P2 P1 -103.98(12) . . . . no
Br1 Cu3 P6 C30 -63.81(17) . . . . no
Br1 Cu3 P2 P1 13.62(12) . . . . no
P7 Cu3 P2 Mo1 -87.67(17) . . . . no
P2 Cu3 P7 C10 -173.8(2) . . . . no
Br1 Cu3 P2 P3 -70.91(8) . . . . no
Br1 Cu3 P7 C42 175.6(2) . . . . no
P7 Cu3 P6 C36 49.8(2) . . . . no
P6 Cu3 P7 C10 62.6(2) . . . . no
P2 Cu3 P7 C42 69.1(2) . . . . no
Br1 Cu3 P6 C9 58.37(17) . . . . no
P2 Cu3 P6 C9 160.74(16) . . . . no
P7 Cu3 P6 C9 -68.69(17) . . . . no
Br1 Cu3 P2 Mo1 157.15(15) . . . . no
P6 Cu3 P2 Mo1 39.55(17) . . . . no
P6 Cu3 P2 P3 171.49(7) . . . . no
P7 Cu3 P2 P3 44.27(10) . . . . no
P7 Cu3 P6 C30 169.14(16) . . . . no
Br1 Cu3 P7 C48 54.8(2) . . . . no
Br1 Cu3 P7 C10 -67.3(2) . . . . no
P6 Cu3 P7 C48 -175.3(2) . . . . no
Br1 Cu3 P6 C36 176.9(2) . . . . no
P2 Cu3 P6 C36 -80.8(2) . . . . no
P2 Cu3 P7 C48 -51.7(2) . . . . no
P2 Cu3 P6 C30 38.57(17) . . . . no
Mo1 P1 P2 P3 -76.61(6) . . . . no
Cu1 P1 P3 P2 -160.29(11) . . . . no
P3 P1 P2 Cu3 -118.15(13) . . . . no
P2 P1 P3 Mo1 -72.91(6) . . . . no
Cu1 P1 P3 Mo1 126.80(9) . . . . no
P3 P1 P2 Mo1 76.61(6) . . . . no
Mo1 P1 P2 Cu3 165.24(12) . . . . no
Mo1 P1 P3 P2 72.91(6) . . . . no
Cu3 P2 P3 P1 124.81(9) . . . . no
Cu3 P2 P3 Mo1 -161.68(8) . . . . no
P1 P2 P3 Mo1 73.51(6) . . . . no
Mo1 P2 P3 P1 -73.51(6) . . . . no
Cu1 P4 C18 C23 -77.2(5) . . . . no
C8 P4 C18 C19 -25.1(6) . . . . no
C8 P4 C12 C17 -74.8(6) . . . . no
C12 P4 C8 P5 -81.9(4) . . . 2_545 no
C18 P4 C8 P5 170.5(3) . . . 2_545 no
Cu1 P4 C8 P5 47.8(3) . . . 2_545 no
C18 P4 C12 C17 30.7(6) . . . . no
Cu1 P4 C12 C17 159.0(5) . . . . no
Cu1 P4 C12 C13 -26.1(6) . . . . no
C18 P4 C12 C13 -154.4(5) . . . . no
Cu1 P4 C18 C19 97.8(6) . . . . no
C8 P4 C18 C23 159.9(5) . . . . no
C12 P4 C18 C19 -130.5(6) . . . . no
C12 P4 C18 C23 54.6(6) . . . . no
C8 P4 C12 C13 100.1(5) . . . . no
C24 P5 C8 P4 80.8(4) . . 2_555 2_555 no
C8 P5 C9 P6 177.1(3) 2_555 . . . no
Cu2 P5 C9 P6 55.0(4) . . . . no
C24 P5 C9 P6 -75.1(4) . . . . no
Cu2 P5 C8 P4 -51.0(3) . . 2_555 2_555 no
C8 P5 C24 C25 -129.8(5) 2_555 . . . no
C8 P5 C24 C29 49.3(6) 2_555 . . . no
Cu2 P5 C24 C25 1.0(5) . . . . no
C9 P5 C8 P4 -172.2(3) . . 2_555 2_555 no
C9 P5 C24 C29 -51.5(6) . . . . no
C9 P5 C24 C25 129.4(5) . . . . no
Cu2 P5 C24 C29 -179.9(4) . . . . no
C9 P6 C30 C35 79.2(5) . . . . no
C9 P6 C36 C41 3.9(6) . . . . no
Cu3 P6 C36 C41 -121.3(5) . . . . no
C9 P6 C36 C37 178.6(5) . . . . no
C36 P6 C30 C35 -27.6(5) . . . . no
C36 P6 C30 C31 152.7(4) . . . . no
C30 P6 C9 P5 82.1(4) . . . . no
C36 P6 C9 P5 -171.4(3) . . . . no
Cu3 P6 C30 C31 27.3(4) . . . . no
Cu3 P6 C30 C35 -153.0(4) . . . . no
C9 P6 C30 C31 -100.5(4) . . . . no
C30 P6 C36 C41 111.5(5) . . . . no
Cu3 P6 C36 C37 53.4(5) . . . . no
Cu3 P6 C9 P5 -46.9(3) . . . . no
C30 P6 C36 C37 -73.9(5) . . . . no
Cu3 P7 C42 C43 -62.2(5) . . . . no
Cu3 P7 C42 C47 113.7(5) . . . . no
C48 P7 C10 P8 -78.9(4) . . . . no
C42 P7 C48 C53 -133.7(5) . . . . no
Cu3 P7 C10 P8 51.4(4) . . . . no
C42 P7 C10 P8 173.9(3) . . . . no
C48 P7 C42 C47 -116.8(6) . . . . no
Cu3 P7 C48 C49 174.0(4) . . . . no
Cu3 P7 C48 C53 -8.0(6) . . . . no
C10 P7 C48 C49 -59.3(5) . . . . no
C10 P7 C48 C53 118.8(5) . . . . no
C42 P7 C48 C49 48.3(6) . . . . no
C10 P7 C42 C47 -9.0(6) . . . . no
C48 P7 C42 C43 67.3(6) . . . . no
C10 P7 C42 C43 175.0(5) . . . . no
C10 P8 C54 C55 -125.5(5) . . . . no
C11 P8 C54 C55 132.4(5) . . . . no
C11 P8 C54 C59 -45.7(5) . . . . no
C10 P8 C54 C59 56.4(6) . . . . no
Cu2 P8 C54 C55 4.1(5) . . . . no
Cu2 P8 C54 C59 -174.1(4) . . . . no
Cu2 P8 C10 P7 -54.3(4) . . . . no
C11 P8 C10 P7 -177.6(4) . . . . no
C54 P8 C10 P7 75.6(4) . . . . no
Cu2 P8 C11 P9 51.8(4) . . . 2_555 no
C10 P8 C11 P9 175.8(4) . . . 2_555 no
C54 P8 C11 P9 -77.5(4) . . . 2_555 no
Cu1 P9 C60 C61 34.3(6) . . . . no
Cu1 P9 C60 C65 -145.7(5) . . . . no
C66 P9 C60 C61 -97.1(5) . . . . no
C66 P9 C60 C65 83.0(6) . . . . no
C11 P9 C60 C61 157.3(5) 2_545 . . . no
C11 P9 C60 C65 -22.7(7) 2_545 . . . no
Cu1 P9 C66 C67 -159.8(4) . . . . no
Cu1 P9 C66 C71 25.2(5) . . . . no
C60 P9 C66 C67 -29.9(5) . . . . no
C60 P9 C66 C71 155.1(4) . . . . no
C11 P9 C66 C67 74.9(5) 2_545 . . . no
C11 P9 C66 C71 -100.2(4) 2_545 . . . no
Cu1 P9 C11 P8 -47.4(4) . . 2_545 2_545 no
C60 P9 C11 P8 -171.8(4) . . 2_545 2_545 no
C66 P9 C11 P8 81.0(4) . . 2_545 2_545 no
Mo1 C1 C2 C3 -64.0(5) . . . . no
C5 C1 C2 Mo1 65.7(5) . . . . no
C5 C1 C2 C3 1.7(8) . . . . no
Mo1 C1 C5 C4 64.3(5) . . . . no
C2 C1 C5 Mo1 -64.5(5) . . . . no
C2 C1 C5 C4 -0.2(8) . . . . no
Mo1 C2 C3 C4 -66.1(5) . . . . no
C1 C2 C3 Mo1 63.7(5) . . . . no
C1 C2 C3 C4 -2.5(8) . . . . no
Mo1 C3 C4 C5 -62.2(5) . . . . no
C2 C3 C4 Mo1 64.5(5) . . . . no
C2 C3 C4 C5 2.3(7) . . . . no
Mo1 C4 C5 C1 -62.2(5) . . . . no
C3 C4 C5 Mo1 60.9(4) . . . . no
C3 C4 C5 C1 -1.3(7) . . . . no
P4 C12 C13 C14 -174.0(5) . . . . no
C17 C12 C13 C14 1.1(9) . . . . no
P4 C12 C17 C16 175.2(5) . . . . no
C13 C12 C17 C16 0.3(10) . . . . no
C12 C13 C14 C15 -1.9(10) . . . . no
C13 C14 C15 C16 1.2(11) . . . . no
C14 C15 C16 C17 0.3(12) . . . . no
C15 C16 C17 C12 -1.1(11) . . . . no
P4 C18 C19 C20 -175.1(6) . . . . no
C23 C18 C19 C20 -0.1(10) . . . . no
P4 C18 C23 C22 176.9(5) . . . . no
C19 C18 C23 C22 1.6(10) . . . . no
C18 C19 C20 C21 -0.8(11) . . . . no
C19 C20 C21 C22 0.0(12) . . . . no
C20 C21 C22 C23 1.6(12) . . . . no
C21 C22 C23 C18 -2.4(11) . . . . no
P5 C24 C25 C26 -177.7(5) . . . . no
C29 C24 C25 C26 3.2(9) . . . . no
P5 C24 C29 C28 177.1(5) . . . . no
C25 C24 C29 C28 -3.8(9) . . . . no
C24 C25 C26 C27 -1.7(9) . . . . no
C25 C26 C27 C28 0.8(10) . . . . no
C26 C27 C28 C29 -1.5(10) . . . . no
C27 C28 C29 C24 3.0(10) . . . . no
P6 C30 C31 C32 177.3(4) . . . . no
C35 C30 C31 C32 -2.4(8) . . . . no
P6 C30 C35 C34 -176.7(4) . . . . no
C31 C30 C35 C34 2.9(8) . . . . no
C30 C31 C32 C33 0.7(8) . . . . no
C31 C32 C33 C34 0.4(9) . . . . no
C32 C33 C34 C35 0.1(9) . . . . no
C33 C34 C35 C30 -1.8(9) . . . . no
P6 C36 C37 C38 -176.4(5) . . . . no
C41 C36 C37 C38 -1.5(10) . . . . no
P6 C36 C41 C40 175.3(5) . . . . no
C37 C36 C41 C40 0.8(9) . . . . no
C36 C37 C38 C39 0.9(10) . . . . no
C37 C38 C39 C40 0.6(10) . . . . no
C38 C39 C40 C41 -1.3(10) . . . . no
C39 C40 C41 C36 0.6(9) . . . . no
P7 C42 C43 C44 176.9(6) . . . . no
C47 C42 C43 C44 0.7(10) . . . . no
P7 C42 C47 C46 -176.5(5) . . . . no
C43 C42 C47 C46 -0.6(9) . . . . no
C42 C43 C44 C45 -0.7(11) . . . . no
C43 C44 C45 C46 0.6(11) . . . . no
C44 C45 C46 C47 -0.5(10) . . . . no
C45 C46 C47 C42 0.5(10) . . . . no
P7 C48 C49 C50 177.5(5) . . . . no
C53 C48 C49 C50 -0.5(9) . . . . no
P7 C48 C53 C52 -178.1(5) . . . . no
C49 C48 C53 C52 -0.1(9) . . . . no
C48 C49 C50 C51 0.9(10) . . . . no
C49 C50 C51 C52 -0.6(10) . . . . no
C50 C51 C52 C53 0.0(10) . . . . no
C51 C52 C53 C48 0.3(9) . . . . no
P8 C54 C55 C56 -179.4(5) . . . . no
C59 C54 C55 C56 -1.2(9) . . . . no
P8 C54 C59 C58 178.3(5) . . . . no
C55 C54 C59 C58 0.2(9) . . . . no
C54 C55 C56 C57 0.4(9) . . . . no
C55 C56 C57 C58 1.4(10) . . . . no
C56 C57 C58 C59 -2.4(11) . . . . no
C57 C58 C59 C54 1.6(10) . . . . no
P9 C60 C61 C62 179.2(5) . . . . no
C65 C60 C61 C62 -0.9(10) . . . . no
P9 C60 C65 C64 -178.8(6) . . . . no
C61 C60 C65 C64 1.3(11) . . . . no
C60 C61 C62 C63 -0.9(10) . . . . no
C61 C62 C63 C64 2.3(10) . . . . no
C62 C63 C64 C65 -1.9(12) . . . . no
C63 C64 C65 C60 0.1(12) . . . . no
P9 C66 C67 C68 -175.2(5) . . . . no
C71 C66 C67 C68 -0.2(8) . . . . no
P9 C66 C71 C70 176.3(4) . . . . no
C67 C66 C71 C70 1.1(8) . . . . no
C66 C67 C68 C69 0.0(10) . . . . no
C67 C68 C69 C70 -0.7(10) . . . . no
C68 C69 C70 C71 1.6(9) . . . . no
C69 C70 C71 C66 -1.8(9) . . . . no
