# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ems_194_hp_abs
_database_code_depnum_ccdc_archive 'CCDC 1487111'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_audit_creation_date             2016-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H44 Cu2 Mo4 N4 O8 P4, 2(B F4), 0.6(C2 H3 N), 1.98(C H2 Cl2)'
_chemical_formula_sum            
'C55.18 H49.76 B2 Cl3.96 Cu2 F8 Mo4 N4.60 O8 P4'
_chemical_formula_weight         1854.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C55.2H49.8B2Cl4Cu2F8Mo4N4.6O8P4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   13.2466(4)
_cell_length_b                   13.2466(4)
_cell_length_c                   38.4491(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5842.9(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    123.0(2)
_cell_measurement_theta_max      73.2860
_cell_measurement_theta_min      3.4200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.311
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2737
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1616
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.0353
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            22529
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.141
_diffrn_reflns_theta_min         3.448
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00   25.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256   57.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega   37.00   99.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000    0.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega   68.00  178.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   15.0000   60.0000 110

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00   99.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000   60.0000 63

#__ type_ start__ end____ width___ exp.time_
  5 omega -113.00  -20.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256  -57.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega   22.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       44.3256   37.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00  121.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   68.00   83.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   15.0000 -180.0000 15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0301613000
_diffrn_orient_matrix_UB_12      -0.0461029000
_diffrn_orient_matrix_UB_13      0.0375233000
_diffrn_orient_matrix_UB_21      -0.1237436000
_diffrn_orient_matrix_UB_22      -0.0914134000
_diffrn_orient_matrix_UB_23      -0.0117355000
_diffrn_orient_matrix_UB_31      0.0427382000
_diffrn_orient_matrix_UB_32      -0.0868099000
_diffrn_orient_matrix_UB_33      -0.0075395000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                5859
_reflns_number_total             7682
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details 
;
 Flack x determined using 1890 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         7682
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1287P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1851
_refine_special_details          
'The unit cell contains a chanel shaped solvent accessible void containing several disordered solvent molecules. During the refinement process six independent CH2Cl2 solvent molecule positions and one position of a MeCN molecule were identified by analyzing the geometry and weights of the residual electron density peaks. The solvent molecules are partially occupied and do not add up to an integer value. Several restraints and some contraints had to be applied during this refinement.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C101 = Cl2-C101
 1.72 with sigma of 0.02
 Cl3-C102 = Cl4-C102
 1.72 with sigma of 0.02
 Cl6-C103 = Cl7_$1-C104_$1 = Cl8_$1-C104_$1 = Cl5-C103
 1.72 with sigma of 0.02
 Cl9-C105 = Cl10-C105
 1.72 with sigma of 0.02
 N100-C200
 1.15 with sigma of 0.02
 C201-C200
 1.5 with sigma of 0.02
 Cl11-C106 = Cl12-C106
 1.72 with sigma of 0.02
 Cl2-Cl1
 2.92 with sigma of 0.04
 Cl7-Cl8
 2.92 with sigma of 0.04
 Cl3-Cl4
 2.92 with sigma of 0.04
 Cl6-Cl5
 2.92 with sigma of 0.04
 Cl10-Cl9
 2.92 with sigma of 0.04
 Cl12-Cl11
 2.92 with sigma of 0.04
3. Rigid bond restraints
 C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uiso(B1) = Uiso(B2)
Uiso(C201) = Uiso(C200) = Uiso(N100)
Uiso(C105) = Uiso(C106)
Uiso(C102) = Uiso(C101)
Uiso(Cl10) = Uiso(Cl9)
Uiso(Cl11) = Uiso(Cl12)
5. Others
 Fixed Sof: F3(0.5) F4(0.5) B1(0.5) F5(0.5) F6(0.5) B2(0.5) N100(0.3)
 C200(0.3) C201(0.3) H20C(0.3) H20D(0.3) H20E(0.3) Cl11(0.1) Cl12(0.1)
 C106(0.1) H10A(0.1) H10B(0.1) Cl7(0.23) Cl8(0.23) C104(0.23) H10C(0.23)
 H10D(0.23) Cl5(0.28) Cl6(0.28) C103(0.28) H10E(0.28) H10F(0.28) Cl9(0.1)
 Cl10(0.1) C105(0.1) H10G(0.1) H10H(0.1) Cl1(0.13) Cl2(0.13) C101(0.13)
 H10I(0.13) H10J(0.13) Cl3(0.15) Cl4(0.15) C102(0.15) H10K(0.15) H10L(0.15)
6.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C106(H10A,H10B), C104(H10C,H10D), C103(H10E,
 H10F), C105(H10G,H10H), C101(H10I,H10J), C102(H10K,H10L)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C23(H23),
  C25(H25), C26(H26)
6.c Idealised Me refined as rotating group:
 C201(H20C,H20D,H20E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.49220(12) 0.60069(11) 0.59253(2) 0.0666(4) Uani 1 1 d . . . . .
Mo2 Mo 0.65053(11) 0.49784(9) 0.58840(2) 0.0615(3) Uani 1 1 d . . . . .
Cu1 Cu 0.38042(19) 0.38042(19) 0.5000 0.0503(5) Uani 1 2 d S T P . .
Cu2 Cu 0.73974(19) 0.73974(19) 0.5000 0.0494(5) Uani 1 2 d S T P . .
P1 P 0.4970(3) 0.4661(3) 0.54683(6) 0.0508(7) Uani 1 1 d . . . . .
P2 P 0.6347(3) 0.6367(3) 0.54708(7) 0.0507(7) Uani 1 1 d . . . . .
O1 O 0.2886(14) 0.3489(13) 0.6113(3) 0.103(4) Uani 1 1 d . . . . .
O2 O 0.3340(11) 0.6264(11) 0.5367(3) 0.087(3) Uani 1 1 d . . . . .
O3 O 0.8560(15) 0.7461(12) 0.6054(4) 0.118(5) Uani 1 1 d . . . . .
O4 O 0.7862(14) 0.4850(12) 0.5237(3) 0.100(4) Uani 1 1 d . . . . .
N1 N 0.2170(9) 0.3540(9) 0.5090(3) 0.054(2) Uani 1 1 d . . . . .
N2 N 0.9014(10) 0.7570(10) 0.4976(3) 0.057(2) Uani 1 1 d . . . . .
C1 C 0.360(2) 0.438(2) 0.6033(4) 0.089(6) Uani 1 1 d . . . . .
C2 C 0.3925(14) 0.6151(13) 0.5560(4) 0.068(3) Uani 1 1 d . . . . .
C3 C 0.519(2) 0.7799(18) 0.6106(4) 0.107(5) Uani 1 1 d . U . . .
H3 H 0.5122 0.8302 0.5951 0.129 Uiso 1 1 calc R . . . .
C4 C 0.624(2) 0.7815(15) 0.6186(4) 0.097(5) Uani 1 1 d . U . . .
H4 H 0.6965 0.8304 0.6087 0.116 Uiso 1 1 calc R . . . .
C5 C 0.599(2) 0.6978(17) 0.6434(3) 0.102(5) Uani 1 1 d . U . . .
H5 H 0.6521 0.6798 0.6537 0.122 Uiso 1 1 calc R . . . .
C6 C 0.480(3) 0.645(2) 0.6503(4) 0.118(6) Uani 1 1 d . U . . .
H6 H 0.4420 0.5866 0.6667 0.142 Uiso 1 1 calc R . . . .
C7 C 0.425(3) 0.691(2) 0.6296(4) 0.115(5) Uani 1 1 d . U . . .
H7 H 0.3462 0.6686 0.6287 0.139 Uiso 1 1 calc R . . . .
C8 C 0.780(2) 0.6570(17) 0.5983(4) 0.093(6) Uani 1 1 d . . . . .
C9 C 0.7354(16) 0.4895(13) 0.5473(4) 0.073(4) Uani 1 1 d . . . . .
C10 C 0.7230(18) 0.4079(15) 0.6226(4) 0.091(6) Uani 1 1 d . . . . .
H10 H 0.8014 0.4294 0.6215 0.109 Uiso 1 1 calc R . . . .
C11 C 0.6308(17) 0.3184(13) 0.6015(4) 0.075(4) Uani 1 1 d . . . . .
H11 H 0.6377 0.2726 0.5844 0.090 Uiso 1 1 calc R . . . .
C12 C 0.5265(18) 0.3163(13) 0.6129(3) 0.078(5) Uani 1 1 d . . . . .
H12 H 0.4524 0.2684 0.6038 0.094 Uiso 1 1 calc R . . . .
C13 C 0.553(2) 0.3976(17) 0.6398(3) 0.093(6) Uani 1 1 d . . . . .
H13 H 0.5008 0.4109 0.6522 0.112 Uiso 1 1 calc R . . . .
C14 C 0.676(2) 0.4556(15) 0.6445(4) 0.105(7) Uani 1 1 d . . . . .
H14 H 0.7180 0.5164 0.6599 0.126 Uiso 1 1 calc R . . . .
C15 C 0.1713(11) 0.4105(12) 0.4932(3) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.2120 0.4588 0.4747 0.070 Uiso 1 1 calc R . . . .
C16 C 0.0694(13) 0.4021(12) 0.5024(3) 0.060(3) Uani 1 1 d . . . . .
H16 H 0.0434 0.4466 0.4909 0.073 Uiso 1 1 calc R . . . .
C17 C 0.0015(12) 0.3256(12) 0.5295(3) 0.055(3) Uani 1 1 d . . . . .
C18 C 0.0462(12) 0.2633(12) 0.5453(3) 0.060(3) Uani 1 1 d . . . . .
H18 H 0.0032 0.2089 0.5623 0.072 Uiso 1 1 calc R . . . .
C19 C 0.1555(13) 0.2813(12) 0.5358(4) 0.062(3) Uani 1 1 d . . . . .
H19 H 0.1872 0.2430 0.5480 0.074 Uiso 1 1 calc R . . . .
C20 C -0.1170(13) 0.3081(13) 0.5391(4) 0.067(3) Uani 1 1 d . . . . .
H20A H -0.1112 0.3835 0.5424 0.080 Uiso 1 1 calc R . . . .
H20B H -0.1421 0.2660 0.5610 0.080 Uiso 1 1 calc R . . . .
C21 C -0.2086(13) 0.2396(12) 0.5107(4) 0.064(3) Uani 1 1 d . . . . .
H21A H -0.2827 0.2323 0.5172 0.076 Uiso 1 1 calc R . . . .
H21B H -0.1841 0.2817 0.4889 0.076 Uiso 1 1 calc R . . . .
C22 C 0.9859(11) 0.8275(12) 0.5191(3) 0.056(3) Uani 1 1 d . . . . .
H22 H 0.9712 0.8706 0.5353 0.067 Uiso 1 1 calc R . . . .
C23 C 1.0968(13) 0.8389(12) 0.5179(3) 0.062(3) Uani 1 1 d . . . . .
H23 H 1.1539 0.8883 0.5335 0.074 Uiso 1 1 calc R . . . .
C24 C 1.1219(12) 0.7772(11) 0.4937(3) 0.056(3) Uani 1 1 d . . . . .
C25 C 1.0305(13) 0.7008(13) 0.4722(3) 0.065(3) Uani 1 1 d . . . . .
H25 H 1.0414 0.6539 0.4565 0.078 Uiso 1 1 calc R . . . .
C26 C 0.9260(13) 0.6954(13) 0.4744(3) 0.061(3) Uani 1 1 d . . . . .
H26 H 0.8676 0.6466 0.4590 0.073 Uiso 1 1 calc R . . . .
F1 F 0.3521(13) 1.0421(12) 0.5818(3) 0.122(4) Uani 1 1 d . . . . .
F2 F 0.3711(14) 0.8844(10) 0.5694(2) 0.128(5) Uani 1 1 d . . . . .
F3 F 0.521(3) 1.028(3) 0.6053(14) 0.152(16) Uani 0.5 1 d . . . A 5
F4 F 0.346(3) 0.921(3) 0.6221(12) 0.099(10) Uani 0.5 1 d . . . A 5
B1 B 0.401(4) 0.991(3) 0.5898(11) 0.060(5) Uiso 0.5 1 d . . . A 5
F5 F 0.509(2) 1.056(3) 0.5778(10) 0.134(13) Uani 0.5 1 d . . . A 6
F6 F 0.405(4) 0.970(5) 0.6235(12) 0.131(16) Uani 0.5 1 d . . . A 6
B2 B 0.402(4) 0.966(3) 0.5935(11) 0.060(5) Uiso 0.5 1 d . . . A 6
N100 N 0.281(3) 0.379(3) 0.7057(10) 0.055(5) Uiso 0.3 1 d D . . B -9
C200 C 0.186(3) 0.328(4) 0.6979(11) 0.055(5) Uiso 0.3 1 d D . . B -9
C201 C 0.077(3) 0.336(4) 0.6893(11) 0.055(5) Uiso 0.3 1 d D . . B -9
H20C H 0.0902 0.3811 0.6684 0.082 Uiso 0.3 1 calc GR . . B -9
H20D H 0.0607 0.3737 0.7081 0.082 Uiso 0.3 1 calc GR . . B -9
H20E H 0.0117 0.2594 0.6859 0.082 Uiso 0.3 1 calc GR . . B -9
Cl11 Cl 0.001(3) 0.237(3) 0.6779(9) 0.079(7) Uiso 0.1 1 d D . . C -7
Cl12 Cl 0.239(4) 0.356(4) 0.7027(13) 0.079(7) Uiso 0.1 1 d D . . C -7
C106 C 0.131(5) 0.366(5) 0.681(3) 0.053(19) Uiso 0.1 1 d D . . C -7
H10A H 0.1581 0.3955 0.6577 0.063 Uiso 0.1 1 calc R . . C -7
H10B H 0.1172 0.4231 0.6929 0.063 Uiso 0.1 1 calc R . . C -7
Cl7 Cl 0.0163(17) 0.643(2) 0.5946(5) 0.101(7) Uani 0.23 1 d D . . D 5
Cl8 Cl 0.1282(12) 0.5183(10) 0.6131(4) 0.070(4) Uani 0.23 1 d D . . D 5
C104 C 0.128(4) 0.619(4) 0.5847(10) 0.035(11) Uiso 0.23 1 d D . . D 5
H10C H 0.2013 0.6912 0.5862 0.042 Uiso 0.23 1 calc R . . D 5
H10D H 0.1184 0.5897 0.5611 0.042 Uiso 0.23 1 calc R . . D 5
Cl5 Cl 0.0552(10) 0.6673(12) 0.6442(2) 0.062(3) Uani 0.28 1 d D . . E -4
Cl6 Cl 0.0892(16) 0.5853(14) 0.5779(5) 0.095(6) Uani 0.28 1 d D . . E -4
C103 C 0.101(4) 0.700(3) 0.6016(7) 0.050(9) Uiso 0.28 1 d D . . E -4
H10E H 0.0557 0.7296 0.5903 0.060 Uiso 0.28 1 calc R . . E -4
H10F H 0.1819 0.7617 0.6015 0.060 Uiso 0.28 1 calc R . . E -4
Cl9 Cl 0.081(4) 0.394(5) 0.6551(14) 0.111(11) Uiso 0.1 1 d D . . F -6
Cl10 Cl -0.155(5) 0.202(5) 0.6393(16) 0.111(11) Uiso 0.1 1 d D . . F -6
C105 C -0.029(6) 0.322(8) 0.6256(17) 0.053(19) Uiso 0.1 1 d D . . F -6
H10G H 0.0025 0.2970 0.6067 0.063 Uiso 0.1 1 calc R . . F -6
H10H H -0.0484 0.3773 0.6160 0.063 Uiso 0.1 1 calc R . . F -6
Cl1 Cl 0.151(4) 0.054(4) 0.6548(11) 0.124(14) Uiso 0.13 1 d D . . G 1
Cl2 Cl 0.008(3) 0.026(2) 0.5946(7) 0.064(6) Uiso 0.13 1 d D . . G 1
C101 C 0.099(7) -0.012(7) 0.6153(15) 0.052(13) Uiso 0.13 1 d D . . G 1
H10I H 0.0576 -0.0956 0.6187 0.063 Uiso 0.13 1 calc R . . G 1
H10J H 0.1649 0.0073 0.6002 0.063 Uiso 0.13 1 calc R . . G 1
Cl3 Cl 0.061(3) 0.037(3) 0.5961(7) 0.087(8) Uiso 0.15 1 d D . . H -2
Cl4 Cl 0.090(3) -0.071(3) 0.6565(8) 0.097(8) Uiso 0.15 1 d D . . H -2
C102 C 0.154(4) 0.048(5) 0.6295(14) 0.052(13) Uiso 0.15 1 d D . . H -2
H10K H 0.2248 0.0553 0.6198 0.063 Uiso 0.15 1 calc R . . H -2
H10L H 0.1751 0.1179 0.6429 0.063 Uiso 0.15 1 calc R . . H -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.0229(16) . ?
Mo1 P1 2.527(3) . ?
Mo1 P2 2.438(3) . ?
Mo1 C1 2.03(3) . ?
Mo1 C2 2.002(15) . ?
Mo1 C3 2.326(16) . ?
Mo1 C4 2.367(17) . ?
Mo1 C5 2.382(18) . ?
Mo1 C6 2.323(15) . ?
Mo1 C7 2.309(14) . ?
Mo2 P1 2.452(3) . ?
Mo2 P2 2.517(3) . ?
Mo2 C8 1.98(2) . ?
Mo2 C9 1.974(18) . ?
Mo2 C10 2.284(11) . ?
Mo2 C11 2.313(13) . ?
Mo2 C12 2.327(15) . ?
Mo2 C13 2.369(17) . ?
Mo2 C14 2.294(13) . ?
Cu1 P1 2.272(3) 4_556 ?
Cu1 P1 2.272(3) . ?
Cu1 N1 2.043(10) 4_556 ?
Cu1 N1 2.043(10) . ?
Cu2 P2 2.275(3) 4_556 ?
Cu2 P2 2.275(3) . ?
Cu2 N2 2.039(11) . ?
Cu2 N2 2.039(11) 4_556 ?
P1 P2 2.077(5) . ?
O1 C1 1.12(3) . ?
O2 C2 1.135(17) . ?
O3 C8 1.14(2) . ?
O4 C9 1.149(19) . ?
N1 C15 1.322(16) . ?
N1 C19 1.367(16) . ?
N2 C22 1.326(17) . ?
N2 C26 1.356(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.42(3) . ?
C3 C7 1.41(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.37(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.39(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.41(3) . ?
C7 H7 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.45(2) . ?
C10 C14 1.37(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.44(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.40(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.42(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.344(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.418(18) . ?
C17 C18 1.374(17) . ?
C17 C20 1.513(18) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(19) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.55(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C24 1.484(19) 4_446 ?
C22 H22 0.9300 . ?
C22 C23 1.400(19) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(18) . ?
C24 C21 1.484(19) 4_666 ?
C24 C25 1.395(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.352(19) . ?
C26 H26 0.9300 . ?
F1 B1 1.19(4) . ?
F1 B2 1.52(4) . ?
F2 B1 1.49(4) . ?
F2 B2 1.33(4) . ?
F3 B1 1.53(5) . ?
F4 B1 1.50(6) . ?
F5 B2 1.45(5) . ?
F6 B2 1.15(6) . ?
N100 C200 1.13(3) . ?
C200 C201 1.54(3) . ?
C201 H20C 0.9600 . ?
C201 H20D 0.9600 . ?
C201 H20E 0.9600 . ?
Cl11 C106 1.72(3) . ?
Cl12 C106 1.72(3) . ?
C106 H10A 0.9700 . ?
C106 H10B 0.9700 . ?
Cl7 C104 1.71(2) . ?
Cl8 C104 1.72(2) . ?
C104 H10C 0.9700 . ?
C104 H10D 0.9700 . ?
Cl5 C103 1.73(2) . ?
Cl6 C103 1.71(2) . ?
C103 H10E 0.9700 . ?
C103 H10F 0.9700 . ?
Cl9 C105 1.71(3) . ?
Cl10 C105 1.72(3) . ?
C105 H10G 0.9700 . ?
C105 H10H 0.9700 . ?
Cl1 C101 1.71(3) . ?
Cl2 C101 1.72(3) . ?
C101 H10I 0.9700 . ?
C101 H10J 0.9700 . ?
Cl3 C102 1.73(3) . ?
Cl4 C102 1.72(3) . ?
C102 H10K 0.9700 . ?
C102 H10L 0.9700 . ?

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 Mo2 51.49(8) . . ?
P2 Mo1 Mo2 53.60(7) . . ?
P2 Mo1 P1 49.41(11) . . ?
C1 Mo1 Mo2 87.3(5) . . ?
C1 Mo1 P1 72.7(4) . . ?
C1 Mo1 P2 121.7(4) . . ?
C1 Mo1 C3 129.4(8) . . ?
C1 Mo1 C4 142.9(6) . . ?
C1 Mo1 C5 111.7(7) . . ?
C1 Mo1 C6 86.8(8) . . ?
C1 Mo1 C7 94.3(8) . . ?
C2 Mo1 Mo2 130.2(4) . . ?
C2 Mo1 P1 80.2(4) . . ?
C2 Mo1 P2 87.8(4) . . ?
C2 Mo1 C1 89.3(7) . . ?
C2 Mo1 C3 83.3(7) . . ?
C2 Mo1 C4 112.8(6) . . ?
C2 Mo1 C5 140.3(6) . . ?
C2 Mo1 C6 121.1(8) . . ?
C2 Mo1 C7 86.5(7) . . ?
C3 Mo1 Mo2 133.7(7) . . ?
C3 Mo1 P1 152.2(5) . . ?
C3 Mo1 P2 108.0(6) . . ?
C3 Mo1 C4 35.1(8) . . ?
C3 Mo1 C5 57.2(7) . . ?
C4 Mo1 Mo2 98.7(6) . . ?
C4 Mo1 P1 137.9(6) . . ?
C4 Mo1 P2 89.9(6) . . ?
C4 Mo1 C5 33.6(6) . . ?
C5 Mo1 Mo2 85.7(5) . . ?
C5 Mo1 P1 137.2(6) . . ?
C5 Mo1 P2 106.8(6) . . ?
C6 Mo1 Mo2 108.3(7) . . ?
C6 Mo1 P1 150.8(6) . . ?
C6 Mo1 P2 141.2(8) . . ?
C6 Mo1 C3 56.6(7) . . ?
C6 Mo1 C4 56.5(8) . . ?
C6 Mo1 C5 34.4(9) . . ?
C7 Mo1 Mo2 143.3(6) . . ?
C7 Mo1 P1 161.4(8) . . ?
C7 Mo1 P2 143.4(7) . . ?
C7 Mo1 C3 35.5(8) . . ?
C7 Mo1 C4 59.6(9) . . ?
C7 Mo1 C5 59.6(9) . . ?
C7 Mo1 C6 35.5(8) . . ?
P1 Mo2 Mo1 53.76(7) . . ?
P1 Mo2 P2 49.39(11) . . ?
P2 Mo2 Mo1 51.24(8) . . ?
C8 Mo2 Mo1 86.3(6) . . ?
C8 Mo2 P1 120.7(4) . . ?
C8 Mo2 P2 71.8(4) . . ?
C8 Mo2 C10 94.5(6) . . ?
C8 Mo2 C11 130.2(7) . . ?
C8 Mo2 C12 144.2(6) . . ?
C8 Mo2 C13 112.0(7) . . ?
C8 Mo2 C14 85.7(7) . . ?
C9 Mo2 Mo1 127.6(4) . . ?
C9 Mo2 P1 85.1(5) . . ?
C9 Mo2 P2 78.1(4) . . ?
C9 Mo2 C8 90.0(8) . . ?
C9 Mo2 C10 91.8(7) . . ?
C9 Mo2 C11 83.8(6) . . ?
C9 Mo2 C12 113.2(6) . . ?
C9 Mo2 C13 143.2(6) . . ?
C9 Mo2 C14 125.5(8) . . ?
C10 Mo2 Mo1 140.6(5) . . ?
C10 Mo2 P1 144.6(5) . . ?
C10 Mo2 P2 162.8(5) . . ?
C10 Mo2 C11 36.8(6) . . ?
C10 Mo2 C12 59.4(7) . . ?
C10 Mo2 C13 58.6(8) . . ?
C10 Mo2 C14 34.9(7) . . ?
C11 Mo2 Mo1 134.8(5) . . ?
C11 Mo2 P1 107.9(4) . . ?
C11 Mo2 P2 151.7(4) . . ?
C11 Mo2 C12 36.0(7) . . ?
C11 Mo2 C13 59.5(6) . . ?
C12 Mo2 Mo1 98.9(5) . . ?
C12 Mo2 P1 89.4(4) . . ?
C12 Mo2 P2 137.5(5) . . ?
C12 Mo2 C13 34.8(5) . . ?
C13 Mo2 Mo1 84.5(5) . . ?
C13 Mo2 P1 106.0(6) . . ?
C13 Mo2 P2 135.7(5) . . ?
C14 Mo2 Mo1 106.3(6) . . ?
C14 Mo2 P1 141.4(7) . . ?
C14 Mo2 P2 147.9(5) . . ?
C14 Mo2 C11 60.0(6) . . ?
C14 Mo2 C12 58.8(6) . . ?
C14 Mo2 C13 35.4(8) . . ?
P1 Cu1 P1 107.75(19) 4_556 . ?
N1 Cu1 P1 112.2(3) 4_556 . ?
N1 Cu1 P1 110.4(3) . . ?
N1 Cu1 P1 110.4(3) 4_556 4_556 ?
N1 Cu1 P1 112.2(3) . 4_556 ?
N1 Cu1 N1 104.0(6) 4_556 . ?
P2 Cu2 P2 105.4(2) . 4_556 ?
N2 Cu2 P2 108.0(3) . 4_556 ?
N2 Cu2 P2 113.3(3) . . ?
N2 Cu2 P2 113.3(3) 4_556 4_556 ?
N2 Cu2 P2 108.0(3) 4_556 . ?
N2 Cu2 N2 108.9(7) . 4_556 ?
Mo2 P1 Mo1 74.75(9) . . ?
Cu1 P1 Mo1 130.72(14) . . ?
Cu1 P1 Mo2 154.27(14) . . ?
P2 P1 Mo1 63.07(12) . . ?
P2 P1 Mo2 66.95(13) . . ?
P2 P1 Cu1 123.70(16) . . ?
Mo1 P2 Mo2 75.16(9) . . ?
Cu2 P2 Mo1 150.32(13) . . ?
Cu2 P2 Mo2 133.75(14) . . ?
P1 P2 Mo1 67.52(13) . . ?
P1 P2 Mo2 63.66(11) . . ?
P1 P2 Cu2 126.17(17) . . ?
C15 N1 Cu1 124.8(8) . . ?
C15 N1 C19 117.7(10) . . ?
C19 N1 Cu1 117.1(8) . . ?
C22 N2 Cu2 121.4(8) . . ?
C22 N2 C26 117.5(11) . . ?
C26 N2 Cu2 121.1(9) . . ?
O1 C1 Mo1 176.0(15) . . ?
O2 C2 Mo1 175.8(12) . . ?
Mo1 C3 H3 121.2 . . ?
C4 C3 Mo1 74.0(9) . . ?
C4 C3 H3 124.7 . . ?
C7 C3 Mo1 71.6(10) . . ?
C7 C3 H3 124.7 . . ?
C7 C3 C4 110.6(19) . . ?
Mo1 C4 H4 121.0 . . ?
C3 C4 Mo1 70.8(11) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 Mo1 73.8(11) . . ?
C5 C4 C3 108(2) . . ?
C5 C4 H4 126.2 . . ?
Mo1 C5 H5 122.0 . . ?
C4 C5 Mo1 72.6(10) . . ?
C4 C5 H5 126.7 . . ?
C4 C5 C6 107(2) . . ?
C6 C5 Mo1 70.5(11) . . ?
C6 C5 H5 126.7 . . ?
Mo1 C6 H6 120.9 . . ?
C5 C6 Mo1 75.1(9) . . ?
C5 C6 H6 123.8 . . ?
C5 C6 C7 112(2) . . ?
C7 C6 Mo1 71.7(8) . . ?
C7 C6 H6 123.8 . . ?
Mo1 C7 H7 118.1 . . ?
C3 C7 Mo1 72.9(9) . . ?
C3 C7 H7 128.7 . . ?
C6 C7 Mo1 72.8(10) . . ?
C6 C7 C3 103(2) . . ?
C6 C7 H7 128.7 . . ?
O3 C8 Mo2 176.4(14) . . ?
O4 C9 Mo2 179.0(14) . . ?
Mo2 C10 H10 120.6 . . ?
C11 C10 Mo2 72.7(7) . . ?
C11 C10 H10 125.4 . . ?
C14 C10 Mo2 72.9(8) . . ?
C14 C10 H10 125.4 . . ?
C14 C10 C11 109.1(19) . . ?
Mo2 C11 H11 121.3 . . ?
C10 C11 Mo2 70.5(7) . . ?
C10 C11 H11 127.7 . . ?
C12 C11 Mo2 72.5(8) . . ?
C12 C11 C10 104.7(15) . . ?
C12 C11 H11 127.7 . . ?
Mo2 C12 H12 120.8 . . ?
C11 C12 Mo2 71.4(9) . . ?
C11 C12 H12 125.1 . . ?
C13 C12 Mo2 74.3(10) . . ?
C13 C12 C11 109.7(18) . . ?
C13 C12 H12 125.1 . . ?
Mo2 C13 H13 124.7 . . ?
C12 C13 Mo2 71.0(9) . . ?
C12 C13 H13 126.6 . . ?
C12 C13 C14 106.9(19) . . ?
C14 C13 Mo2 69.4(10) . . ?
C14 C13 H13 126.6 . . ?
Mo2 C14 H14 119.1 . . ?
C10 C14 Mo2 72.2(8) . . ?
C10 C14 C13 109.5(15) . . ?
C10 C14 H14 125.3 . . ?
C13 C14 Mo2 75.2(8) . . ?
C13 C14 H14 125.3 . . ?
N1 C15 H15 118.1 . . ?
N1 C15 C16 123.9(11) . . ?
C16 C15 H15 118.1 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(11) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C20 121.9(11) . . ?
C18 C17 C16 116.3(11) . . ?
C18 C17 C20 121.7(12) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(12) . . ?
C19 C18 H18 119.8 . . ?
N1 C19 C18 121.3(11) . . ?
N1 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C17 C20 H20A 109.3 . . ?
C17 C20 H20B 109.3 . . ?
C17 C20 C21 111.5(11) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C24 C21 C20 110.5(10) 4_446 . ?
C24 C21 H21A 109.6 4_446 . ?
C24 C21 H21B 109.6 4_446 . ?
N2 C22 H22 119.1 . . ?
N2 C22 C23 121.8(12) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(13) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C21 123.4(13) . 4_666 ?
C23 C24 C25 116.6(12) . . ?
C25 C24 C21 120.0(12) . 4_666 ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(12) . . ?
C26 C25 H25 120.1 . . ?
N2 C26 H26 118.1 . . ?
C25 C26 N2 123.8(13) . . ?
C25 C26 H26 118.1 . . ?
F1 B1 F2 116(3) . . ?
F1 B1 F3 134(3) . . ?
F1 B1 F4 109(4) . . ?
F2 B1 F3 104(3) . . ?
F2 B1 F4 92(3) . . ?
F4 B1 F3 89(3) . . ?
F2 B2 F1 106(3) . . ?
F2 B2 F5 99(3) . . ?
F5 B2 F1 85(3) . . ?
F6 B2 F1 107(4) . . ?
F6 B2 F2 136(4) . . ?
F6 B2 F5 112(4) . . ?
N100 C200 C201 145(4) . . ?
C200 C201 H20C 109.5 . . ?
C200 C201 H20D 109.5 . . ?
C200 C201 H20E 109.5 . . ?
H20C C201 H20D 109.5 . . ?
H20C C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
Cl11 C106 H10A 108.6 . . ?
Cl11 C106 H10B 108.6 . . ?
Cl12 C106 Cl11 115(3) . . ?
Cl12 C106 H10A 108.6 . . ?
Cl12 C106 H10B 108.6 . . ?
H10A C106 H10B 107.6 . . ?
Cl7 C104 Cl8 110.2(18) . . ?
Cl7 C104 H10C 109.6 . . ?
Cl7 C104 H10D 109.6 . . ?
Cl8 C104 H10C 109.6 . . ?
Cl8 C104 H10D 109.6 . . ?
H10C C104 H10D 108.1 . . ?
Cl5 C103 H10E 108.6 . . ?
Cl5 C103 H10F 108.6 . . ?
Cl6 C103 Cl5 114.8(18) . . ?
Cl6 C103 H10E 108.6 . . ?
Cl6 C103 H10F 108.6 . . ?
H10E C103 H10F 107.5 . . ?
Cl9 C105 Cl10 118(4) . . ?
Cl9 C105 H10G 107.7 . . ?
Cl9 C105 H10H 107.7 . . ?
Cl10 C105 H10G 107.7 . . ?
Cl10 C105 H10H 107.7 . . ?
H10G C105 H10H 107.1 . . ?
Cl1 C101 Cl2 115(3) . . ?
Cl1 C101 H10I 108.5 . . ?
Cl1 C101 H10J 108.5 . . ?
Cl2 C101 H10I 108.5 . . ?
Cl2 C101 H10J 108.5 . . ?
H10I C101 H10J 107.5 . . ?
Cl3 C102 H10K 109.3 . . ?
Cl3 C102 H10L 109.3 . . ?
Cl4 C102 Cl3 112(3) . . ?
Cl4 C102 H10K 109.3 . . ?
Cl4 C102 H10L 109.3 . . ?
H10K C102 H10L 108.0 . . ?

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
Mo1 C3 C4 C5 -65.1(10) . . . . ?
Mo1 C3 C7 C6 67.3(11) . . . . ?
Mo1 C4 C5 C6 -62.6(12) . . . . ?
Mo1 C5 C6 C7 -62.5(13) . . . . ?
Mo1 C6 C7 C3 -67.4(10) . . . . ?
Mo2 C10 C11 C12 -65.0(9) . . . . ?
Mo2 C10 C14 C13 66.5(10) . . . . ?
Mo2 C11 C12 C13 -64.9(10) . . . . ?
Mo2 C12 C13 C14 -60.4(10) . . . . ?
Mo2 C13 C14 C10 -64.6(10) . . . . ?
Cu1 N1 C15 C16 -171.7(11) . . . . ?
Cu1 N1 C19 C18 176.2(11) . . . . ?
Cu2 N2 C22 C23 179.2(10) . . . . ?
Cu2 N2 C26 C25 -178.2(12) . . . . ?
N1 C15 C16 C17 -3(2) . . . . ?
N2 C22 C23 C24 1(2) . . . . ?
C3 C4 C5 Mo1 63.2(11) . . . . ?
C3 C4 C5 C6 0.5(17) . . . . ?
C4 C3 C7 Mo1 -64.3(11) . . . . ?
C4 C3 C7 C6 3.1(18) . . . . ?
C4 C5 C6 Mo1 64.0(11) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C5 C6 C7 Mo1 64.6(14) . . . . ?
C5 C6 C7 C3 -3(2) . . . . ?
C7 C3 C4 Mo1 62.8(12) . . . . ?
C7 C3 C4 C5 -2.3(18) . . . . ?
C10 C11 C12 Mo2 63.6(8) . . . . ?
C10 C11 C12 C13 -1.2(14) . . . . ?
C11 C10 C14 Mo2 -64.2(9) . . . . ?
C11 C10 C14 C13 2.4(16) . . . . ?
C11 C12 C13 Mo2 63.1(10) . . . . ?
C11 C12 C13 C14 2.7(16) . . . . ?
C12 C13 C14 Mo2 61.4(9) . . . . ?
C12 C13 C14 C10 -3.1(16) . . . . ?
C14 C10 C11 Mo2 64.3(9) . . . . ?
C14 C10 C11 C12 -0.7(14) . . . . ?
C15 N1 C19 C18 3(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C15 C16 C17 C20 -176.2(13) . . . . ?
C16 C17 C18 C19 3(2) . . . . ?
C16 C17 C20 C21 70.7(16) . . . . ?
C17 C18 C19 N1 -5(2) . . . . ?
C17 C20 C21 C24 61.4(15) . . . 4_446 ?
C18 C17 C20 C21 -105.7(15) . . . . ?
C19 N1 C15 C16 1(2) . . . . ?
C20 C17 C18 C19 180.0(14) . . . . ?
C21 C24 C25 C26 -174.4(13) 4_666 . . . ?
C22 N2 C26 C25 1(2) . . . . ?
C22 C23 C24 C21 175.3(13) . . . 4_666 ?
C22 C23 C24 C25 -3(2) . . . . ?
C23 C24 C25 C26 4(2) . . . . ?
C24 C25 C26 N2 -3(2) . . . . ?
C26 N2 C22 C23 0.2(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8 -7 -4 0.0577 7.9503 -6.5388 -3.8520 -0.0829 -0.3409 0.9365
-1 0 -25 0.0131 -0.5730 0.3580 -24.9232 -0.9344 0.3307 0.1323
1 -1 25 0.0194 0.8394 -0.6917 24.8433 0.9388 -0.3322 -0.0914
6 -8 5 0.0421 6.4058 -7.9251 5.0367 0.3612 -0.1273 0.9238
7 1 0 0.0505 7.0755 0.6878 0.4909 -0.2267 -0.9442 0.2390
1 7 4 0.0880 0.8475 6.8868 4.1569 -0.1871 -0.7832 -0.5930
-7 7 4 0.0568 -7.3599 7.2900 4.3108 0.0477 0.1938 -0.9799
-7 -1 -1 0.0657 -6.6914 -1.3226 -0.8691 0.2302 0.9591 -0.1646
-1 -7 -4 0.0853 -1.0449 -6.7723 -4.0901 0.1903 0.7964 0.5741



# start Validation Reply Form
_vrf_PLAT342_ems_194_hp_abs      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02848 Ang.  
RESPONSE: This alert may be caused by the rather large adps of the carbon atoms of the Cp Rings.
These are indicative of a possible disorder of the Cp rings on a close psoition.
However, we refrained from modelling this disorder in order to not further worsen the
data/restraints/parameter ratio. The structure description of the paper only focuses on the general
arrangement of the complexes and their formation.
;
_vrf_PLAT077_ems_194_hp_abs      
;
PROBLEM: Unitcell contains non-integer number of atoms ..     Please Check
RESPONSE: The unit cell contains several disordered solvent molecules close to symmetry elements. 
During the refinement several positions for CH2Cl2 solvent molecules could be identified.
The unit cell contains a large chanel shaped solvent accessible void and the amount of the
refined solvent molecules does not add up to an integer value. Several restraints and some contraints
were applied during this refinement.
;
# end Validation Reply Form



_olex2_submission_original_sample_id ems_194
_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abs
_database_code_depnum_ccdc_archive 'CCDC 1487112'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT415_abs                 
;
PROBLEM: Short Inter D-H..H-X H11A .. H22D .. 1.64 Ang.
RESPONSE: The distance is calculated between two disordered components and is
          therefore irrelevant
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C27 H24 Cu Mo2 N2 O4 P2), (B F4), 0.5(C1 H3 C1 N), 0.2(C1 H2 Cl2)'
_chemical_formula_structural     
'[((C5 H5)2 Mo2 P2 (C O)4) Cu (C13 H14 N2)](B F4)*0.2(C1 H2 Cl2)*0.5(C2 H3 N)'
_chemical_formula_sum            'C28.20 H25.90 B Cl0.40 Cu F4 Mo2 N2.50 O4 P2'
_chemical_formula_weight         882.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1500(5)
_cell_length_b                   12.9837(5)
_cell_length_c                   13.0995(5)
_cell_angle_alpha                112.581(4)
_cell_angle_beta                 95.502(3)
_cell_angle_gamma                112.579(4)
_cell_volume                     1688.53(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7670
_cell_measurement_theta_min      4.0620
_cell_measurement_theta_max      74.1570

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             871
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.231
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0872
-1 0 0 0.1098
3 -5 7 0.1421
0 2 -5 0.0758
2 -3 8 0.1488
-1 -2 5 0.1606
1 2 -5 0.0846
2 -5 -1 0.1828
-1 1 0 0.1041
1 -1 0 0.1271
1 0 0 0.1868
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 1.0000 -1.0000 -0.0711 -0.1116 0.0588
-1.0000 -0.0000 0.0000 0.1311 -0.0555 -0.0157
3.0000 -5.0000 7.0000 -0.0104 0.9438 -0.0988
0.0000 2.0000 -5.0000 -0.1836 -0.5519 -0.1043
2.0000 -3.0000 8.0000 0.0200 0.9937 0.2248
-1.0000 -2.0000 5.0000 0.3147 0.4964 0.0886
1.0000 2.0000 -5.0000 -0.3147 -0.4964 -0.0886
2.0000 -5.0000 -1.0000 0.0103 0.0117 -0.7060
-1.0000 1.0000 0.0000 0.0739 -0.0576 0.1170
1.0000 -1.0000 -0.0000 -0.0739 0.0576 -0.1170
1.0000 0.0000 -0.0000 -0.1311 0.0555 0.0157
_exptl_absorpt_coefficient_mu    8.457
_exptl_absorpt_correction_T_min  0.149
_exptl_absorpt_correction_T_max  0.360
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.458
_oxdiff_exptl_absorpt_empirical_full_max 3.169
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N2
_diffrn_source                   'seales tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.1818
_diffrn_reflns_number            10091
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.813
_diffrn_reflns_theta_max         74.095
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6493
_reflns_number_gt                5960
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1388P)²+1.9433P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6493
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1886
_refine_ls_wR_factor_gt          0.1857
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.04934(7) 0.67186(7) 0.06073(6) 0.0262(2) Uani 1 1 d . . . . .
Mo1 Mo 0.32612(4) 0.71766(4) 0.00560(4) 0.03096(17) Uani 1 1 d . . . . .
Mo2 Mo 0.31037(4) 0.71235(4) 0.23402(3) 0.03150(17) Uani 1 1 d . . . . .
P1 P 0.14213(11) 0.68084(12) 0.08808(11) 0.0276(3) Uani 1 1 d . . . . .
P2 P 0.19294(12) 0.53654(12) 0.03113(11) 0.0299(3) Uani 1 1 d . . . . .
C1 C 0.1875(6) 0.6501(6) -0.1339(5) 0.0447(13) Uani 1 1 d . . . . .
C2 C 0.3203(5) 0.8804(6) 0.0708(5) 0.0364(11) Uani 1 1 d . . . . .
C3 C 0.4175(6) 0.6279(6) 0.2024(6) 0.0458(14) Uani 1 1 d . . . . .
C4 C 0.2037(6) 0.5725(6) 0.2625(5) 0.0462(14) Uani 1 1 d . . . . .
O1 O 0.1129(5) 0.6098(6) -0.2153(4) 0.0661(14) Uani 1 1 d . . . . .
O2 O 0.3231(4) 0.9774(4) 0.1073(4) 0.0461(10) Uani 1 1 d . . . . .
O3 O 0.4832(6) 0.5845(6) 0.1925(5) 0.0703(15) Uani 1 1 d . . . . .
O4 O 0.1507(5) 0.4946(6) 0.2863(5) 0.0664(14) Uani 1 1 d . . . . .
C11 C 0.4162(8) 0.6368(8) -0.1311(7) 0.0583(18) Uani 1 1 d . . . . .
H11A H 0.3700 0.5634 -0.2091 0.070 Uiso 1 1 calc R U . . .
C12 C 0.4640(7) 0.6317(8) -0.0343(8) 0.0581(18) Uani 1 1 d . . . . .
H12A H 0.4572 0.5543 -0.0300 0.070 Uiso 1 1 calc R U . . .
C13 C 0.5353(6) 0.7572(8) 0.0550(8) 0.0573(18) Uani 1 1 d . . . . .
H13A H 0.5863 0.7831 0.1333 0.069 Uiso 1 1 calc R U . . .
C14 C 0.5276(6) 0.8390(7) 0.0109(7) 0.0540(16) Uani 1 1 d . . . . .
H14A H 0.5739 0.9328 0.0521 0.065 Uiso 1 1 calc R U . . .
C15 C 0.4537(7) 0.7660(7) -0.1045(7) 0.0554(17) Uani 1 1 d . . . . .
H15A H 0.4405 0.7979 -0.1606 0.066 Uiso 1 1 calc R U . . .
C21 C 0.4863(6) 0.8771(6) 0.3780(6) 0.0523(16) Uani 1 1 d . . . . .
H21A H 0.5726 0.8859 0.3860 0.063 Uiso 1 1 calc R U . . .
C22 C 0.4348(6) 0.9310(6) 0.3249(6) 0.0505(15) Uani 1 1 d . . . . .
H22A H 0.4775 0.9816 0.2864 0.061 Uiso 1 1 calc R U . . .
C23 C 0.3165(6) 0.9075(6) 0.3405(5) 0.0479(15) Uani 1 1 d . . . . .
H23A H 0.2611 0.9392 0.3159 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2940(7) 0.8405(7) 0.4067(5) 0.0537(17) Uani 1 1 d . . . . .
H24A H 0.2215 0.8188 0.4386 0.064 Uiso 1 1 calc R U . . .
C25 C 0.4010(7) 0.8221(7) 0.4299(5) 0.0554(17) Uani 1 1 d . . . . .
H25A H 0.4166 0.7861 0.4816 0.066 Uiso 1 1 calc R U . . .
N1 N -0.0789(4) 0.7488(4) 0.2182(4) 0.0291(8) Uani 1 1 d . . . . .
N2 N -0.0839(4) 0.7572(4) 0.9689(4) 0.0280(8) Uani 1 1 d . . . . .
C31 C -0.1321(5) 0.8249(5) 0.2420(4) 0.0292(10) Uani 1 1 d . . . . .
H31A H -0.1518 0.8488 0.1854 0.035 Uiso 1 1 calc R U . . .
C32 C -0.1599(5) 0.8708(5) 0.3449(5) 0.0327(10) Uani 1 1 d . . . . .
H32A H -0.1974 0.9250 0.3579 0.039 Uiso 1 1 calc R U . . .
C33 C -0.1329(5) 0.8372(5) 0.4294(4) 0.0313(10) Uani 1 1 d . . . . .
C34 C -0.0743(6) 0.7607(6) 0.4059(5) 0.0391(12) Uani 1 1 d . . . . .
H34A H -0.0505 0.7383 0.4623 0.047 Uiso 1 1 calc R U . . .
C35 C -0.0507(6) 0.7172(5) 0.3001(5) 0.0352(11) Uani 1 1 d . . . . .
H35A H -0.0131 0.6630 0.2847 0.042 Uiso 1 1 calc R U . . .
C36 C -0.1648(5) 0.8866(5) 0.5409(4) 0.0330(11) Uani 1 1 d . . . . .
H36A H -0.2554 0.8597 0.5227 0.040 Uiso 1 1 calc R U . . .
H36B H -0.1217 0.9795 0.5777 0.040 Uiso 1 1 calc R U . . .
C37 C -0.1305(5) 0.8439(5) 0.6280(4) 0.0325(11) Uani 1 1 d . . . . .
H37A H -0.1757 0.7512 0.5935 0.039 Uiso 1 1 calc R U . . .
H37B H -0.0402 0.8693 0.6464 0.039 Uiso 1 1 calc R U . . .
C38 C -0.1636(6) 0.9018(6) 0.7391(5) 0.0344(11) Uani 1 1 d . . . . .
H38A H -0.1147 0.9943 0.7760 0.041 Uiso 1 1 calc R U . . .
H38B H -0.2529 0.8804 0.7202 0.041 Uiso 1 1 calc R U . . .
C39 C -0.1366(5) 0.8538(5) 0.8223(4) 0.0296(10) Uani 1 1 d . . . . .
C40 C -0.0174(5) 0.8746(5) 0.8646(5) 0.0354(11) Uani 1 1 d . . . . .
H40A H 0.0493 0.9229 0.8442 0.043 Uiso 1 1 calc R U . . .
C41 C 0.0055(5) 0.8259(5) 0.9364(5) 0.0324(10) Uani 1 1 d . . . . .
H41A H 0.0885 0.8418 0.9639 0.039 Uiso 1 1 calc R U . . .
C42 C -0.1994(5) 0.7391(5) 0.9295(5) 0.0337(11) Uani 1 1 d . . . . .
H42A H -0.2643 0.6923 0.9526 0.040 Uiso 1 1 calc R U . . .
C43 C -0.2291(5) 0.7847(6) 0.8573(5) 0.0358(11) Uani 1 1 d . . . . .
H43A H -0.3125 0.7689 0.8319 0.043 Uiso 1 1 calc R U . . .
B1 B 0.7499(8) 1.1239(10) 0.2916(9) 0.067(3) Uani 1 1 d . . . . .
F11 F 0.6971(6) 1.0073(7) 0.2866(7) 0.081(2) Uani 0.78 1 d . . P A 1
F12 F 0.8573(7) 1.2010(9) 0.3801(8) 0.118(3) Uani 0.78 1 d . . P A 1
F13 F 0.6614(7) 1.1708(7) 0.3153(7) 0.079(2) Uani 0.78 1 d . . P A 1
F14 F 0.7640(6) 1.1191(7) 0.1902(6) 0.0773(18) Uani 0.78 1 d . . P A 1
F21 F 0.771(6) 1.118(7) 0.403(6) 0.21(2) Uiso 0.22 1 d . . P A 2
F22 F 0.872(3) 1.215(3) 0.297(3) 0.102(9) Uiso 0.22 1 d . . P A 2
F23 F 0.674(2) 1.129(3) 0.228(2) 0.082(6) Uiso 0.22 1 d . . P A 2
F24 F 0.774(2) 1.016(2) 0.220(2) 0.072(5) Uiso 0.22 1 d . . P A 2
C1S C 0.462(4) 0.489(5) 0.473(5) 0.078(12) Uiso 0.2 1 d . . P . .
H1SA H 0.3801 0.4533 0.4220 0.094 Uiso 0.2 1 d . U P . .
H1SB H 0.5179 0.4931 0.4234 0.094 Uiso 0.2 1 d . U P . .
Cl1 Cl 0.4745(13) 0.4324(16) 0.5799(16) 0.044(3) Uiso 0.1 1 d . . P B 2
Cl2 Cl 0.5326(14) 0.6585(16) 0.5451(18) 0.058(3) Uiso 0.12 1 d . . P B 2
Cl3 Cl 0.4661(17) 0.384(2) 0.525(2) 0.057(4) Uiso 0.1 1 d . . P B 1
Cl4 Cl 0.515(3) 0.684(3) 0.600(3) 0.069(6) Uiso 0.08 1 d . . P B 1
C11S C 0.153(2) 0.511(2) 0.5405(19) 0.079(5) Uiso 0.5 1 d . . P . .
N1S N 0.229(3) 0.510(2) 0.559(2) 0.056(6) Uiso 0.25 1 d . . P C 1
C12S C 0.0000 0.5000 0.5000 0.082(8) Uiso 0.5 2 d S . P C 1
H12B H 0.0074 0.5642 0.4778 0.123 Uiso 0.25 1 d . U P D 1
H12C H -0.0540 0.4191 0.4364 0.123 Uiso 0.25 1 d . U P E 1
H12D H -0.0340 0.5111 0.5644 0.123 Uiso 0.25 1 d . U P F 1
N2S N 0.059(3) 0.520(3) 0.512(3) 0.074(7) Uiso 0.25 1 d . . P C 2
C22S C 0.272(2) 0.500(2) 0.579(2) 0.040(5) Uiso 0.25 1 d . . P C 2
H22B H 0.3409 0.5533 0.5604 0.060 Uiso 0.25 1 calc R U P C 2
H22C H 0.2564 0.4129 0.5382 0.060 Uiso 0.25 1 calc R U P C 2
H22D H 0.2929 0.5282 0.6622 0.060 Uiso 0.25 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1 N2 2.033(4) 1_554 ?
Cu1 N1 2.054(4) . ?
Cu1 P1 2.2702(14) . ?
Cu1 P2 2.2989(14) 2_565 ?
Mo1 C2 1.985(6) . ?
Mo1 C1 1.997(6) . ?
Mo1 C15 2.292(6) . ?
Mo1 C11 2.307(6) . ?
Mo1 C14 2.325(6) . ?
Mo1 C12 2.342(7) . ?
Mo1 C13 2.361(6) . ?
Mo1 P2 2.4590(13) . ?
Mo1 P1 2.5362(13) . ?
Mo1 Mo2 3.0418(6) . ?
Mo2 C3 1.980(6) . ?
Mo2 C4 1.980(7) . ?
Mo2 C25 2.296(6) . ?
Mo2 C21 2.307(6) . ?
Mo2 C24 2.319(6) . ?
Mo2 C23 2.343(6) . ?
Mo2 C22 2.350(6) . ?
Mo2 P1 2.4512(13) . ?
Mo2 P2 2.5342(14) . ?
P1 P2 2.0858(18) . ?
P2 Cu1 2.2989(14) 2_565 ?
C1 O1 1.121(8) . ?
C2 O2 1.147(7) . ?
C3 O3 1.133(8) . ?
C4 O4 1.147(8) . ?
C11 C12 1.380(12) . ?
C11 C15 1.440(10) . ?
C11 H11A 1.0000 . ?
C12 C13 1.426(12) . ?
C12 H12A 1.0000 . ?
C13 C14 1.418(10) . ?
C13 H13A 1.0000 . ?
C14 C15 1.406(11) . ?
C14 H14A 1.0000 . ?
C15 H15A 1.0000 . ?
C21 C25 1.409(11) . ?
C21 C22 1.411(10) . ?
C21 H21A 1.0000 . ?
C22 C23 1.403(10) . ?
C22 H22A 1.0000 . ?
C23 C24 1.423(11) . ?
C23 H23A 1.0000 . ?
C24 C25 1.434(10) . ?
C24 H24A 1.0000 . ?
C25 H25A 1.0000 . ?
N1 C31 1.336(7) . ?
N1 C35 1.345(6) . ?
N2 C41 1.340(7) . ?
N2 C42 1.344(7) . ?
N2 Cu1 2.033(4) 1_556 ?
C31 C32 1.382(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.390(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.392(7) . ?
C33 C36 1.509(7) . ?
C34 C35 1.386(7) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.535(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.533(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.514(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.381(8) . ?
C39 C43 1.386(7) . ?
C40 C41 1.379(7) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.379(7) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
B1 F23 1.22(3) . ?
B1 F14 1.336(12) . ?
B1 F12 1.366(11) . ?
B1 F11 1.369(11) . ?
B1 F13 1.431(13) . ?
B1 F22 1.48(3) . ?
B1 F21 1.50(7) . ?
B1 F24 1.51(3) . ?
C1S C1S 0.98(9) 2_666 ?
C1S Cl1 1.47(6) 2_666 ?
C1S Cl3 1.53(6) 2_666 ?
C1S Cl3 1.76(6) . ?
C1S Cl2 1.80(6) . ?
C1S Cl1 1.84(5) . ?
C1S Cl2 1.87(6) 2_666 ?
C1S Cl4 2.21(6) . ?
C1S Cl4 2.22(6) 2_666 ?
C1S H1SA 0.9633 . ?
C1S H1SB 0.9861 . ?
Cl1 C1S 1.47(6) 2_666 ?
Cl1 Cl2 1.58(2) 2_666 ?
Cl2 Cl1 1.58(2) 2_666 ?
Cl2 C1S 1.87(6) 2_666 ?
Cl3 C1S 1.53(6) 2_666 ?
Cl3 Cl4 1.62(4) 2_666 ?
Cl4 Cl3 1.62(4) 2_666 ?
Cl4 C1S 2.22(6) 2_666 ?
C11S N1S 0.93(3) . ?
C11S N2S 1.23(4) . ?
C11S C22S 1.55(3) . ?
C11S C12S 1.82(2) . ?
C12S C11S 1.82(2) 2_566 ?
C12S H12B 0.9600 . ?
C12S H12C 0.9600 . ?
C12S H12D 0.9600 . ?
N2S N2S 1.29(7) 2_566 ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
C22S H22D 0.9800 . ?

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
N2 Cu1 N1 107.91(17) 1_554 . ?
N2 Cu1 P1 116.57(13) 1_554 . ?
N1 Cu1 P1 109.22(13) . . ?
N2 Cu1 P2 108.72(13) 1_554 2_565 ?
N1 Cu1 P2 106.66(13) . 2_565 ?
P1 Cu1 P2 107.35(5) . 2_565 ?
C2 Mo1 C1 90.8(3) . . ?
C2 Mo1 C15 95.4(2) . . ?
C1 Mo1 C15 85.0(3) . . ?
C2 Mo1 C11 131.7(2) . . ?
C1 Mo1 C11 82.5(3) . . ?
C15 Mo1 C11 36.5(3) . . ?
C2 Mo1 C14 83.8(2) . . ?
C1 Mo1 C14 118.5(3) . . ?
C15 Mo1 C14 35.4(3) . . ?
C11 Mo1 C14 59.1(3) . . ?
C2 Mo1 C12 142.0(3) . . ?
C1 Mo1 C12 112.6(3) . . ?
C15 Mo1 C12 59.4(3) . . ?
C11 Mo1 C12 34.5(3) . . ?
C14 Mo1 C12 59.0(3) . . ?
C2 Mo1 C13 108.5(3) . . ?
C1 Mo1 C13 139.7(3) . . ?
C15 Mo1 C13 58.9(3) . . ?
C11 Mo1 C13 58.1(3) . . ?
C14 Mo1 C13 35.2(3) . . ?
C12 Mo1 C13 35.3(3) . . ?
C2 Mo1 P2 123.40(16) . . ?
C1 Mo1 P2 86.00(18) . . ?
C15 Mo1 P2 140.24(19) . . ?
C11 Mo1 P2 103.88(19) . . ?
C14 Mo1 P2 144.65(19) . . ?
C12 Mo1 P2 89.04(19) . . ?
C13 Mo1 P2 109.65(19) . . ?
C2 Mo1 P1 74.56(16) . . ?
C1 Mo1 P1 79.10(18) . . ?
C15 Mo1 P1 161.0(2) . . ?
C11 Mo1 P1 148.2(2) . . ?
C14 Mo1 P1 152.5(2) . . ?
C12 Mo1 P1 137.02(19) . . ?
C13 Mo1 P1 139.3(2) . . ?
P2 Mo1 P1 49.33(4) . . ?
C2 Mo1 Mo2 88.04(16) . . ?
C1 Mo1 Mo2 128.55(18) . . ?
C15 Mo1 Mo2 146.3(2) . . ?
C11 Mo1 Mo2 132.4(2) . . ?
C14 Mo1 Mo2 112.4(2) . . ?
C12 Mo1 Mo2 98.6(2) . . ?
C13 Mo1 Mo2 88.2(2) . . ?
P2 Mo1 Mo2 53.60(3) . . ?
P1 Mo1 Mo2 51.16(3) . . ?
C3 Mo2 C4 85.9(3) . . ?
C3 Mo2 C25 95.2(3) . . ?
C4 Mo2 C25 86.4(3) . . ?
C3 Mo2 C21 84.1(3) . . ?
C4 Mo2 C21 119.2(3) . . ?
C25 Mo2 C21 35.7(3) . . ?
C3 Mo2 C24 131.0(3) . . ?
C4 Mo2 C24 85.0(3) . . ?
C25 Mo2 C24 36.2(3) . . ?
C21 Mo2 C24 59.6(3) . . ?
C3 Mo2 C23 142.4(3) . . ?
C4 Mo2 C23 116.7(3) . . ?
C25 Mo2 C23 59.4(3) . . ?
C21 Mo2 C23 58.9(2) . . ?
C24 Mo2 C23 35.6(3) . . ?
C3 Mo2 C22 109.5(3) . . ?
C4 Mo2 C22 142.4(3) . . ?
C25 Mo2 C22 58.8(3) . . ?
C21 Mo2 C22 35.3(2) . . ?
C24 Mo2 C22 58.7(3) . . ?
C23 Mo2 C22 34.8(3) . . ?
C3 Mo2 P1 125.08(19) . . ?
C4 Mo2 P1 94.59(19) . . ?
C25 Mo2 P1 139.7(2) . . ?
C21 Mo2 P1 138.09(18) . . ?
C24 Mo2 P1 103.65(18) . . ?
C23 Mo2 P1 84.90(16) . . ?
C22 Mo2 P1 102.85(16) . . ?
C3 Mo2 P2 77.57(19) . . ?
C4 Mo2 P2 77.71(18) . . ?
C25 Mo2 P2 162.9(2) . . ?
C21 Mo2 P2 154.2(2) . . ?
C24 Mo2 P2 145.63(18) . . ?
C23 Mo2 P2 134.00(16) . . ?
C22 Mo2 P2 138.08(18) . . ?
P1 Mo2 P2 49.43(4) . . ?
C3 Mo2 Mo1 84.4(2) . . ?
C4 Mo2 Mo1 129.06(18) . . ?
C25 Mo2 Mo1 144.2(2) . . ?
C21 Mo2 Mo1 109.3(2) . . ?
C24 Mo2 Mo1 135.8(2) . . ?
C23 Mo2 Mo1 100.54(18) . . ?
C22 Mo2 Mo1 87.46(18) . . ?
P1 Mo2 Mo1 53.70(3) . . ?
P2 Mo2 Mo1 51.35(3) . . ?
P2 P1 Cu1 129.82(7) . . ?
P2 P1 Mo2 67.36(5) . . ?
Cu1 P1 Mo2 142.13(6) . . ?
P2 P1 Mo1 63.41(5) . . ?
Cu1 P1 Mo1 141.22(6) . . ?
Mo2 P1 Mo1 75.14(4) . . ?
P1 P2 Cu1 122.58(7) . 2_565 ?
P1 P2 Mo1 67.26(5) . . ?
Cu1 P2 Mo1 145.48(6) 2_565 . ?
P1 P2 Mo2 63.21(5) . . ?
Cu1 P2 Mo2 139.46(6) 2_565 . ?
Mo1 P2 Mo2 75.04(4) . . ?
O1 C1 Mo1 176.7(6) . . ?
O2 C2 Mo1 176.2(5) . . ?
O3 C3 Mo2 175.0(6) . . ?
O4 C4 Mo2 174.1(6) . . ?
C12 C11 C15 109.1(8) . . ?
C12 C11 Mo1 74.1(4) . . ?
C15 C11 Mo1 71.2(4) . . ?
C12 C11 H11A 125.3 . . ?
C15 C11 H11A 125.3 . . ?
Mo1 C11 H11A 125.3 . . ?
C11 C12 C13 107.8(7) . . ?
C11 C12 Mo1 71.3(4) . . ?
C13 C12 Mo1 73.1(4) . . ?
C11 C12 H12A 125.9 . . ?
C13 C12 H12A 125.9 . . ?
Mo1 C12 H12A 125.9 . . ?
C14 C13 C12 107.9(7) . . ?
C14 C13 Mo1 71.0(4) . . ?
C12 C13 Mo1 71.6(4) . . ?
C14 C13 H13A 126.0 . . ?
C12 C13 H13A 126.0 . . ?
Mo1 C13 H13A 126.0 . . ?
C15 C14 C13 108.3(7) . . ?
C15 C14 Mo1 71.0(4) . . ?
C13 C14 Mo1 73.8(4) . . ?
C15 C14 H14A 125.7 . . ?
C13 C14 H14A 125.7 . . ?
Mo1 C14 H14A 125.7 . . ?
C14 C15 C11 106.8(7) . . ?
C14 C15 Mo1 73.5(4) . . ?
C11 C15 Mo1 72.3(4) . . ?
C14 C15 H15A 126.3 . . ?
C11 C15 H15A 126.3 . . ?
Mo1 C15 H15A 126.3 . . ?
C25 C21 C22 108.1(6) . . ?
C25 C21 Mo2 71.7(4) . . ?
C22 C21 Mo2 74.1(4) . . ?
C25 C21 H21A 125.7 . . ?
C22 C21 H21A 125.7 . . ?
Mo2 C21 H21A 125.7 . . ?
C23 C22 C21 108.8(7) . . ?
C23 C22 Mo2 72.3(4) . . ?
C21 C22 Mo2 70.7(4) . . ?
C23 C22 H22A 125.6 . . ?
C21 C22 H22A 125.6 . . ?
Mo2 C22 H22A 125.6 . . ?
C22 C23 C24 108.0(6) . . ?
C22 C23 Mo2 72.9(4) . . ?
C24 C23 Mo2 71.3(4) . . ?
C22 C23 H23A 125.9 . . ?
C24 C23 H23A 125.9 . . ?
Mo2 C23 H23A 125.9 . . ?
C23 C24 C25 107.2(7) . . ?
C23 C24 Mo2 73.2(4) . . ?
C25 C24 Mo2 71.0(4) . . ?
C23 C24 H24A 126.2 . . ?
C25 C24 H24A 126.2 . . ?
Mo2 C24 H24A 126.2 . . ?
C21 C25 C24 107.8(7) . . ?
C21 C25 Mo2 72.6(4) . . ?
C24 C25 Mo2 72.8(3) . . ?
C21 C25 H25A 125.9 . . ?
C24 C25 H25A 125.9 . . ?
Mo2 C25 H25A 125.9 . . ?
C31 N1 C35 117.4(4) . . ?
C31 N1 Cu1 122.7(3) . . ?
C35 N1 Cu1 119.8(3) . . ?
C41 N2 C42 116.4(4) . . ?
C41 N2 Cu1 121.6(3) . 1_556 ?
C42 N2 Cu1 121.8(3) . 1_556 ?
N1 C31 C32 123.3(4) . . ?
N1 C31 H31A 118.4 . . ?
C32 C31 H31A 118.4 . . ?
C31 C32 C33 119.8(5) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C32 C33 C34 116.9(5) . . ?
C32 C33 C36 119.4(5) . . ?
C34 C33 C36 123.7(4) . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
N1 C35 C34 122.7(5) . . ?
N1 C35 H35A 118.7 . . ?
C34 C35 H35A 118.7 . . ?
C33 C36 C37 114.9(4) . . ?
C33 C36 H36A 108.5 . . ?
C37 C36 H36A 108.5 . . ?
C33 C36 H36B 108.5 . . ?
C37 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C38 C37 C36 110.8(4) . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 110.8(4) . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C43 116.7(5) . . ?
C40 C39 C38 121.0(5) . . ?
C43 C39 C38 122.3(5) . . ?
C41 C40 C39 120.6(5) . . ?
C41 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
N2 C41 C40 123.0(5) . . ?
N2 C41 H41A 118.5 . . ?
C40 C41 H41A 118.5 . . ?
N2 C42 C43 123.7(5) . . ?
N2 C42 H42A 118.1 . . ?
C43 C42 H42A 118.1 . . ?
C42 C43 C39 119.6(5) . . ?
C42 C43 H43A 120.2 . . ?
C39 C43 H43A 120.2 . . ?
F14 B1 F12 113.5(8) . . ?
F14 B1 F11 112.4(10) . . ?
F12 B1 F11 110.2(8) . . ?
F14 B1 F13 105.9(7) . . ?
F12 B1 F13 109.0(11) . . ?
F11 B1 F13 105.3(7) . . ?
F23 B1 F22 104.9(19) . . ?
F23 B1 F21 141(3) . . ?
F22 B1 F21 104(3) . . ?
F23 B1 F24 107.9(18) . . ?
F22 B1 F24 90.6(16) . . ?
F21 B1 F24 98(3) . . ?
C1S C1S Cl1 95(7) 2_666 2_666 ?
C1S C1S Cl3 86(6) 2_666 2_666 ?
C1S C1S Cl3 60(6) 2_666 . ?
Cl3 C1S Cl3 146(3) 2_666 . ?
C1S C1S Cl2 78(6) 2_666 . ?
Cl1 C1S Cl2 57(2) 2_666 . ?
C1S C1S Cl1 53(6) 2_666 . ?
Cl1 C1S Cl1 148(3) 2_666 . ?
Cl2 C1S Cl1 109(3) . . ?
C1S C1S Cl2 71(6) 2_666 2_666 ?
Cl1 C1S Cl2 125(3) 2_666 2_666 ?
Cl2 C1S Cl2 149(3) . 2_666 ?
Cl1 C1S Cl2 50.4(15) . 2_666 ?
C1S C1S Cl4 78(6) 2_666 . ?
Cl3 C1S Cl4 47.2(19) 2_666 . ?
Cl3 C1S Cl4 118(3) . . ?
C1S C1S Cl4 76(6) 2_666 2_666 ?
Cl3 C1S Cl4 130(3) 2_666 2_666 ?
Cl3 C1S Cl4 46.2(16) . 2_666 ?
Cl4 C1S Cl4 154(2) . 2_666 ?
C1S C1S H1SA 168.4 2_666 . ?
Cl1 C1S H1SA 95.4 2_666 . ?
Cl3 C1S H1SA 105.3 2_666 . ?
Cl3 C1S H1SA 108.5 . . ?
Cl2 C1S H1SA 111.7 . . ?
Cl1 C1S H1SA 116.6 . . ?
Cl2 C1S H1SA 99.0 2_666 . ?
Cl4 C1S H1SA 109.5 . . ?
Cl4 C1S H1SA 95.8 2_666 . ?
C1S C1S H1SB 80.2 2_666 . ?
Cl1 C1S H1SB 40.2 2_666 . ?
Cl3 C1S H1SB 63.5 2_666 . ?
Cl3 C1S H1SB 107.0 . . ?
Cl2 C1S H1SB 89.7 . . ?
Cl1 C1S H1SB 121.3 . . ?
Cl2 C1S H1SB 85.2 2_666 . ?
Cl4 C1S H1SB 107.8 . . ?
Cl4 C1S H1SB 67.7 2_666 . ?
H1SA C1S H1SB 105.0 . . ?
C1S Cl1 Cl2 73(2) 2_666 2_666 ?
C1S Cl1 C1S 32(3) 2_666 . ?
Cl2 Cl1 C1S 66(2) 2_666 . ?
Cl1 Cl2 C1S 50.9(19) 2_666 . ?
Cl1 Cl2 C1S 63.7(19) 2_666 2_666 ?
C1S Cl2 C1S 31(3) . 2_666 ?
C1S Cl3 Cl4 89(3) 2_666 2_666 ?
C1S Cl3 C1S 34(3) 2_666 . ?
Cl4 Cl3 C1S 82(2) 2_666 . ?
Cl3 Cl4 C1S 43.8(17) 2_666 . ?
Cl3 Cl4 C1S 51.8(18) 2_666 2_666 ?
C1S Cl4 C1S 26(2) . 2_666 ?
N2S C11S C22S 179(3) . . ?
N1S C11S C12S 176(3) . . ?
C11S C12S C11S 180.0 . 2_566 ?
C11S C12S H12B 109.4 . . ?
C11S C12S H12B 70.6 2_566 . ?
C11S C12S H12C 109.5 . . ?
C11S C12S H12C 70.5 2_566 . ?
H12B C12S H12C 109.5 . . ?
C11S C12S H12D 109.5 . . ?
C11S C12S H12D 70.5 2_566 . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
C11S N2S N2S 152(4) . 2_566 ?
C11S C22S H22B 109.5 . . ?
C11S C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
C11S C22S H22D 109.5 . . ?
H22B C22S H22D 109.5 . . ?
H22C C22S H22D 109.5 . . ?

_refine_diff_density_max         1.727
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.211

_shelxl_version_number           2013-2



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1487113'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 Cu Mo2 N2 O8 P2, B F4 , 0.1(C H2 Cl2)'
_chemical_formula_structural     
'[Cu (Mo2 P2 (Cp)2 (C O)4) (C12 H12 N2 O4)](B F4) * 0.1(C H2 Cl2)'
_chemical_formula_sum            'C28.10 H22.20 B Cl0.20 Cu F4 Mo2 N2 O8 P2'
_chemical_formula_weight         927.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0510(3)
_cell_length_b                   12.9411(3)
_cell_length_c                   14.5125(4)
_cell_angle_alpha                107.454(2)
_cell_angle_beta                 109.734(2)
_cell_angle_gamma                92.922(2)
_cell_volume                     1836.64(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    22254
_cell_measurement_theta_min      3.4410
_cell_measurement_theta_max      73.6240

_exptl_crystal_description       'rhombic plate'
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2619
_exptl_crystal_size_mid          0.1259
_exptl_crystal_size_min          0.0892
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    7.735
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 -1 0.0453 0.0011 0.0010 -1.0017 -0.1109 0.0169 0.0423
-2 -7 0 0.0572 -1.9994 -7.0078 0.0003 -0.6809 -0.5954 -0.3872
2 7 0 0.0572 1.9994 7.0078 -0.0003 0.6809 0.5954 0.3872
-3 -7 7 0.0584 -3.0082 -7.0150 7.0125 0.0498 -0.8300 -0.5993
3 7 -7 0.0584 3.0082 7.0150 -7.0125 -0.0498 0.8300 0.5993
-2 4 -8 0.0502 -1.9954 4.0113 -8.0128 -0.6421 0.1102 0.8231
2 -4 8 0.0502 1.9954 -4.0113 8.0128 0.6421 -0.1102 -0.8231
-3 6 4 0.0469 -3.0104 6.0012 4.0079 0.8116 -0.1050 0.5583
3 -6 -4 0.0699 3.0104 -6.0012 -4.0079 -0.8116 0.1050 -0.5583
-1 3 7 0.0305 -1.0100 2.9959 7.0123 0.9833 -0.0789 0.0258
-3 7 -4 0.0478 -3.0021 7.0101 -4.0056 0.0084 0.0820 0.9758
-3 -4 9 0.0470 -3.0116 -4.0139 9.0160 0.5243 -0.7082 -0.4459
3 4 -9 0.0610 3.0116 4.0139 -9.0160 -0.5243 0.7082 0.4459
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3546
_diffrn_reflns_number            41379
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         74.09
_reflns_number_total             7184
_reflns_number_gt                6020
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1518P)²+0.4556P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7184
_refine_ls_number_parameters     660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1932
_refine_ls_wR_factor_gt          0.1845
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.66892(6) -0.37699(5) 0.00524(5) 0.0396(2) Uani 1 1 d . . .
P1 P 0.46453(11) -0.34107(10) -0.00443(9) 0.0410(3) Uani 1 1 d . . .
P2 P 0.31979(12) -0.44843(10) -0.00333(10) 0.0449(3) Uani 1 1 d . . .
Mo1A Mo 0.2470(3) -0.3466(2) -0.13609(16) 0.0408(4) Uani 0.56 1 d P A 1
Mo2A Mo 0.32539(16) -0.26676(18) 0.09983(13) 0.0422(4) Uani 0.56 1 d P A 1
O1A O -0.0243(14) -0.4446(12) -0.1442(9) 0.068(3) Uani 0.56 1 d P A 1
C1A C 0.0792(11) -0.4095(9) -0.1367(11) 0.048(2) Uani 0.56 1 d P A 1
C2A C 0.2589(15) -0.4828(15) -0.2228(12) 0.044(3) Uani 0.56 1 d P A 1
O2A O 0.262(3) -0.5693(17) -0.2807(15) 0.068(4) Uani 0.56 1 d P A 1
C3A C 0.533(2) -0.2566(11) 0.2137(11) 0.055(3) Uani 0.56 1 d P A 1
O3A O 0.6360(12) -0.2480(13) 0.2725(9) 0.080(4) Uani 0.56 1 d P A 1
C4A C 0.4162(18) -0.1313(14) 0.0901(14) 0.056(3) Uani 0.56 1 d P A 1
O4A O 0.477(2) -0.0567(16) 0.0860(11) 0.065(3) Uani 0.56 1 d P A 1
C11 C 0.1262(11) -0.2347(9) -0.2154(10) 0.051(2) Uani 0.56 1 d P A 1
H11A H 0.0334 -0.2291 -0.2239 0.061 Uiso 0.56 1 calc PR A 1
C12 C 0.1660(13) -0.3102(10) -0.2876(10) 0.062(3) Uani 0.56 1 d P A 1
H12A H 0.1083 -0.3631 -0.3572 0.075 Uiso 0.56 1 calc PR A 1
C13 C 0.2958(13) -0.2835(11) -0.2522(10) 0.058(3) Uani 0.56 1 d P A 1
H13A H 0.3503 -0.3187 -0.2915 0.069 Uiso 0.56 1 calc PR A 1
C14 C 0.3464(12) -0.1956(9) -0.1578(10) 0.049(2) Uani 0.56 1 d P A 1
H14A H 0.4395 -0.1585 -0.1201 0.058 Uiso 0.56 1 calc PR A 1
C15 C 0.2376(12) -0.1621(8) -0.1316(9) 0.053(2) Uani 0.56 1 d P A 1
H15A H 0.2382 -0.0976 -0.0724 0.063 Uiso 0.56 1 calc PR A 1
C21 C 0.1118(12) -0.2380(10) 0.0798(11) 0.062(3) Uani 0.56 1 d P A 1
H21A H 0.0423 -0.2376 0.0145 0.074 Uiso 0.56 1 calc PR A 1
C22 C 0.1963(14) -0.1465(10) 0.1586(12) 0.061(3) Uani 0.56 1 d P A 1
H22A H 0.1979 -0.0691 0.1589 0.073 Uiso 0.56 1 calc PR A 1
C23 C 0.2705(15) -0.1790(11) 0.2420(11) 0.068(3) Uani 0.56 1 d P A 1
H23A H 0.3326 -0.1286 0.3111 0.082 Uiso 0.56 1 calc PR A 1
C24 C 0.2330(18) -0.3007(13) 0.2127(13) 0.064(4) Uani 0.56 1 d P A 1
H24A H 0.2604 -0.3472 0.2576 0.077 Uiso 0.56 1 calc PR A 1
C25 C 0.1349(14) -0.3304(10) 0.1124(13) 0.074(4) Uani 0.56 1 d P A 1
H25A H 0.0834 -0.4061 0.0720 0.089 Uiso 0.56 1 calc PR A 1
B2 B 0.876(2) 0.450(2) 0.5551(18) 0.071(5) Uiso 0.35 1 d P B 1
F22 F 0.771(3) 0.415(2) 0.475(2) 0.074(6) Uiso 0.15 1 d P B 1
F23 F 0.894(2) 0.5472(18) 0.6257(16) 0.059(5) Uiso 0.15 1 d P B 1
F24 F 0.908(4) 0.365(3) 0.565(3) 0.101(10) Uiso 0.15 1 d P B 1
F24B F 0.9261(19) 0.3888(17) 0.6137(17) 0.069(5) Uiso 0.20 1 d P B 1
F22B F 0.742(2) 0.467(2) 0.4923(19) 0.094(6) Uiso 0.20 1 d P B 1
F23B F 0.8720(12) 0.4739(10) 0.6682(9) 0.041(3) Uiso 0.20 1 d P B 1
F21B F 0.978(4) 0.504(4) 0.528(3) 0.102(10) Uiso 0.15 1 d P . 1
F21 F 0.990(2) 0.446(2) 0.5212(17) 0.081(5) Uiso 0.20 1 d P . 1
Mo1B Mo 0.2500(4) -0.3256(3) -0.1077(2) 0.0430(5) Uani 0.44 1 d P A 2
Mo2B Mo 0.3627(2) -0.2539(2) 0.12925(17) 0.0422(5) Uani 0.44 1 d P A 2
C1B C 0.0909(18) -0.3959(15) -0.0938(13) 0.059(5) Uiso 0.44 1 d P A 2
O1B O -0.0008(17) -0.4320(17) -0.0921(13) 0.077(5) Uani 0.44 1 d P A 2
C2B C 0.231(3) -0.474(3) -0.213(3) 0.094(14) Uiso 0.44 1 d P A 2
O2B O 0.247(4) -0.543(3) -0.286(3) 0.109(12) Uani 0.44 1 d P A 2
O3B O 0.5809(17) -0.2698(18) 0.2697(17) 0.078(4) Uani 0.44 1 d P A 2
C3B C 0.4867(18) -0.2746(17) 0.2059(17) 0.062(6) Uiso 0.44 1 d P A 2
O4B O 0.478(4) -0.042(2) 0.1190(18) 0.096(8) Uani 0.44 1 d P A 2
C4B C 0.446(3) -0.125(3) 0.116(2) 0.070(8) Uiso 0.44 1 d P A 2
C11B C 0.1156(18) -0.2115(15) -0.1730(15) 0.070(5) Uiso 0.44 1 d P A 2
H11B H 0.0257 -0.2082 -0.1724 0.084 Uiso 0.44 1 calc PR A 2
C12B C 0.143(2) -0.280(2) -0.2550(19) 0.070(6) Uiso 0.44 1 d P A 2
H12B H 0.0811 -0.3289 -0.3247 0.084 Uiso 0.44 1 calc PR A 2
C13B C 0.302(3) -0.249(3) -0.214(2) 0.094(9) Uiso 0.44 1 d P A 2
H13B H 0.3581 -0.2751 -0.2549 0.112 Uiso 0.44 1 calc PR A 2
C14B C 0.335(2) -0.1666(16) -0.1249(15) 0.065(5) Uiso 0.44 1 d P A 2
H14B H 0.4281 -0.1300 -0.0837 0.078 Uiso 0.44 1 calc PR A 2
C15B C 0.237(2) -0.1388(17) -0.0881(16) 0.074(6) Uiso 0.44 1 d P A 2
H15B H 0.2429 -0.0781 -0.0240 0.089 Uiso 0.44 1 calc PR A 2
C21B C 0.1502(17) -0.2422(15) 0.1284(13) 0.063(4) Uiso 0.44 1 d P A 2
H21B H 0.0688 -0.2508 0.0673 0.076 Uiso 0.44 1 calc PR A 2
C22B C 0.235(2) -0.1430(19) 0.1989(17) 0.064(6) Uiso 0.44 1 d P A 2
H22B H 0.2243 -0.0677 0.1958 0.077 Uiso 0.44 1 calc PR A 2
C23B C 0.3331(18) -0.1678(14) 0.2799(14) 0.065(4) Uiso 0.44 1 d P A 2
H23B H 0.3999 -0.1125 0.3436 0.078 Uiso 0.44 1 calc PR A 2
C24B C 0.3107(17) -0.2755(13) 0.2617(13) 0.062(3) Uiso 0.44 1 d P A 2
H24B H 0.3571 -0.3146 0.3096 0.075 Uiso 0.44 1 calc PR A 2
C25B C 0.1951(19) -0.3216(15) 0.1705(16) 0.048(4) Uiso 0.44 1 d P A 2
H25B H 0.1518 -0.4002 0.1421 0.057 Uiso 0.44 1 calc PR A 2
C1S C 0.332(3) -0.166(3) 0.564(3) 0.137(10) Uiso 0.10 1 d P C 2
Cl1 Cl 0.4570(14) -0.0991(11) 0.6761(10) 0.056(3) Uiso 0.10 1 d P C 2
Cl2 Cl 0.2230(14) -0.2763(12) 0.4989(11) 0.065(3) Uiso 0.10 1 d P C 2
N1 N 0.8016(4) -0.2542(3) 0.1294(3) 0.0469(9) Uani 1 1 d . . .
N2 N 1.3240(4) 0.3622(3) 0.1288(3) 0.0419(8) Uani 1 1 d . . .
C31 C 0.7881(6) -0.1497(4) 0.1422(4) 0.0550(12) Uani 1 1 d . A .
H31A H 0.7196 -0.1342 0.0902 0.066 Uiso 1 1 calc R . .
C32 C 0.8689(6) -0.0625(5) 0.2275(4) 0.0607(14) Uani 1 1 d . . .
H32A H 0.8579 0.0111 0.2326 0.073 Uiso 1 1 calc R A .
C33 C 0.9654(5) -0.0845(5) 0.3048(4) 0.0552(13) Uani 1 1 d . A .
C34 C 0.9805(5) -0.1917(5) 0.2925(4) 0.0564(13) Uani 1 1 d . . .
H34A H 1.0474 -0.2088 0.3443 0.068 Uiso 1 1 calc R A .
C35 C 0.8972(5) -0.2755(5) 0.2035(4) 0.0510(11) Uani 1 1 d . A .
H35A H 0.9087 -0.3495 0.1954 0.061 Uiso 1 1 calc R . .
C36 C 1.0544(7) 0.0079(7) 0.4010(4) 0.0726(19) Uani 1 1 d . . .
C37 C 1.1058(10) 0.2041(7) 0.4853(5) 0.052(2) Uani 0.65 1 d P A 1
H37A H 1.1044 0.1878 0.5474 0.062 Uiso 0.65 1 calc PR A 1
H37B H 1.0655 0.2703 0.4832 0.062 Uiso 0.65 1 calc PR A 1
C38 C 1.2474(9) 0.2270(7) 0.4939(4) 0.054(2) Uani 0.65 1 d P A 1
H38A H 1.2963 0.2908 0.5571 0.065 Uiso 0.65 1 calc PR A 1
H38B H 1.2897 0.1624 0.5001 0.065 Uiso 0.65 1 calc PR A 1
C39 C 1.3540(8) 0.3109(6) 0.4132(5) 0.0436(16) Uani 0.65 1 d P A 1
C40 C 1.3463(9) 0.3247(8) 0.3122(6) 0.0414(18) Uani 0.65 1 d P A 1
C43 C 1.4117(15) 0.4282(9) 0.2217(9) 0.052(3) Uani 0.65 1 d P A 1
H43A H 1.4681 0.4872 0.2234 0.062 Uiso 0.65 1 calc PR A 1
C44 C 1.4222(12) 0.4130(10) 0.3143(7) 0.061(3) Uani 0.65 1 d P A 1
H44A H 1.4815 0.4632 0.3786 0.073 Uiso 0.65 1 calc PR A 1
O5 O 1.1206(14) -0.0020(10) 0.4732(11) 0.063(3) Uani 0.65 1 d P A 1
O6 O 1.0309(13) 0.1125(11) 0.3930(12) 0.051(2) Uani 0.65 1 d P A 1
O7 O 1.2511(9) 0.2500(13) 0.4018(10) 0.053(2) Uani 0.65 1 d P A 1
O8 O 1.4484(8) 0.3463(7) 0.4901(5) 0.073(2) Uani 0.65 1 d P A 1
C37B C 1.163(2) 0.163(2) 0.4901(18) 0.078(6) Uiso 0.35 1 d P A 2
H37C H 1.1514 0.1564 0.5530 0.094 Uiso 0.35 1 calc PR A 2
H37D H 1.2525 0.1520 0.4945 0.094 Uiso 0.35 1 calc PR A 2
C38B C 1.144(3) 0.256(2) 0.4827(19) 0.087(6) Uiso 0.35 1 d P A 2
H38C H 1.1915 0.3149 0.5499 0.104 Uiso 0.35 1 calc PR A 2
H38D H 1.0497 0.2601 0.4611 0.104 Uiso 0.35 1 calc PR A 2
C39B C 1.294(2) 0.3382(17) 0.4123(15) 0.062(5) Uiso 0.35 1 d P A 2
C40B C 1.3078(15) 0.3433(13) 0.3117(12) 0.032(4) Uiso 0.35 1 d P A 2
C43B C 1.380(2) 0.450(2) 0.221(2) 0.048(6) Uiso 0.35 1 d P A 2
H43B H 1.4185 0.5177 0.2223 0.057 Uiso 0.35 1 calc PR A 2
C44B C 1.3793(19) 0.4359(18) 0.3123(18) 0.049(5) Uiso 0.35 1 d P A 2
H44B H 1.4288 0.4910 0.3771 0.059 Uiso 0.35 1 calc PR A 2
O8B O 1.372(2) 0.3876(18) 0.4940(10) 0.115(9) Uani 0.35 1 d P A 2
O7B O 1.199(2) 0.265(2) 0.3948(18) 0.073(8) Uani 0.35 1 d P A 2
O6B O 1.072(3) 0.087(2) 0.402(2) 0.076(8) Uani 0.35 1 d P A 2
O5B O 1.143(3) -0.0392(18) 0.477(2) 0.077(7) Uani 0.35 1 d P A 2
C41 C 1.2506(5) 0.2589(4) 0.2177(3) 0.0452(10) Uani 1 1 d . . .
H41 H 1.1927 0.1966 0.2258 0.054 Uiso 1 1 d . . .
C42 C 1.2505(4) 0.2776(4) 0.1282(3) 0.0395(9) Uani 1 1 d . A .
H42A H 1.1945 0.2268 0.0629 0.047 Uiso 1 1 calc R . .
B1 B 0.025(2) 0.011(2) -0.0054(19) 0.073(5) Uiso 0.50 1 d P . 1
F11 F 0.1579(7) 0.0177(5) 0.0309(6) 0.0725(19) Uani 0.50 1 d P . 1
F12 F -0.0049(7) 0.1137(6) 0.0101(10) 0.118(4) Uani 0.50 1 d P . 1
F13 F -0.0245(9) -0.0421(8) -0.1163(7) 0.105(3) Uani 0.50 1 d P . 1
F14 F -0.0395(10) -0.0414(9) 0.0313(10) 0.094(3) Uani 0.50 1 d P . 1
F31 F 0.478(2) -0.0529(18) 0.5133(17) 0.065(5) Uiso 0.15 1 d P . .
F33 F 0.438(5) -0.236(4) 0.480(4) 0.144(15) Uiso 0.15 1 d P . .
F34 F 0.332(3) -0.166(3) 0.564(3) 0.137(10) Uiso 0.15 1 d P . .
F32 F 0.5305(16) -0.0934(13) 0.6853(12) 0.037(3) Uiso 0.15 1 d P . .
B3 B 0.4330(16) -0.1352(13) 0.5633(12) 0.11(2) Uiso 0.15 1 d PR C .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Cu1 N2 2.038(4) 2_755 ?
Cu1 N1 2.045(4) . ?
Cu1 P2 2.2614(13) 2_645 ?
Cu1 P1 2.2956(13) . ?
P1 P2 2.0720(16) . ?
P1 Mo1B 2.395(4) . ?
P1 Mo1A 2.497(3) . ?
P1 Mo2A 2.535(2) . ?
P1 Mo2B 2.568(3) . ?
P2 Cu1 2.2613(13) 2_645 ?
P2 Mo2A 2.363(2) . ?
P2 Mo1B 2.490(4) . ?
P2 Mo2B 2.573(3) . ?
P2 Mo1A 2.584(3) . ?
Mo1A C2A 1.87(2) . ?
Mo1A C1A 1.983(11) . ?
Mo1A C13 2.279(10) . ?
Mo1A C12 2.280(11) . ?
Mo1A C11 2.316(10) . ?
Mo1A C14 2.347(9) . ?
Mo1A C15 2.377(9) . ?
Mo1A Mo2A 3.054(3) . ?
Mo2A C4A 2.041(17) . ?
Mo2A C3A 2.30(2) . ?
Mo2A C25 2.306(10) . ?
Mo2A C23 2.329(9) . ?
Mo2A C22 2.331(10) . ?
Mo2A C24 2.331(10) . ?
Mo2A C21 2.343(11) . ?
O1A C1A 1.166(17) . ?
C2A O2A 1.19(3) . ?
C3A O3A 1.15(3) . ?
C4A O4A 1.18(3) . ?
C11 C12 1.410(17) . ?
C11 C15 1.436(15) . ?
C11 H11A 1.0000 . ?
C12 C13 1.336(18) . ?
C12 H12A 1.0000 . ?
C13 C14 1.402(18) . ?
C13 H13A 1.0000 . ?
C14 C15 1.428(19) . ?
C14 H14A 1.0000 . ?
C15 H15A 1.0000 . ?
C21 C22 1.39(2) . ?
C21 C25 1.42(2) . ?
C21 H21A 1.0000 . ?
C22 C23 1.41(2) . ?
C22 H22A 1.0000 . ?
C23 C24 1.50(2) . ?
C23 H23A 1.0000 . ?
C24 C25 1.41(2) . ?
C24 H24A 1.0000 . ?
C25 H25A 1.0000 . ?
B2 F24 1.21(4) . ?
B2 F22 1.27(3) . ?
B2 F23 1.32(3) . ?
B2 F24B 1.34(3) . ?
B2 F21 1.49(3) . ?
B2 F22B 1.51(4) . ?
B2 F21B 1.52(4) . ?
B2 F23B 1.59(3) . ?
F22 F22B 0.76(3) . ?
F23 F23B 1.33(3) . ?
F24 F24B 0.63(4) . ?
F24 F21 1.74(4) . ?
F24B F23B 1.44(2) . ?
F21B F21 0.75(4) . ?
F21B F21B 1.06(6) 2_766 ?
F21B F21 1.22(4) 2_766 ?
F21 F21B 1.22(4) 2_766 ?
F21 F21 1.71(5) 2_766 ?
Mo1B C2B 2.01(4) . ?
Mo1B C1B 2.037(19) . ?
Mo1B C13B 2.27(3) . ?
Mo1B C11B 2.323(19) . ?
Mo1B C12B 2.33(2) . ?
Mo1B C14B 2.33(2) . ?
Mo1B C15B 2.37(2) . ?
Mo1B Mo2B 3.052(3) . ?
Mo2B C3B 1.54(2) . ?
Mo2B C4B 1.95(3) . ?
Mo2B C24B 2.270(15) . ?
Mo2B C23B 2.277(17) . ?
Mo2B C22B 2.32(2) . ?
Mo2B C25B 2.334(18) . ?
Mo2B C21B 2.357(17) . ?
C1B O1B 1.11(2) . ?
C2B O2B 1.24(5) . ?
O3B C3B 1.12(3) . ?
O4B C4B 1.11(4) . ?
C11B C12B 1.39(3) . ?
C11B C15B 1.50(3) . ?
C11B H11B 1.0000 . ?
C12B C13B 1.63(4) . ?
C12B H12B 1.0000 . ?
C13B C14B 1.33(3) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.39(3) . ?
C14B H14B 1.0000 . ?
C15B H15B 1.0000 . ?
C21B C25B 1.38(3) . ?
C21B C22B 1.42(3) . ?
C21B H21B 1.0000 . ?
C22B C23B 1.43(3) . ?
C22B H22B 1.0000 . ?
C23B C24B 1.33(2) . ?
C23B H23B 1.0000 . ?
C24B C25B 1.43(2) . ?
C24B H24B 1.0000 . ?
C25B H25B 1.0000 . ?
C1S B3 1.17(4) . ?
C1S Cl2 1.62(4) . ?
C1S Cl1 1.68(4) . ?
Cl1 F32 0.773(17) . ?
Cl1 B3 1.48(2) . ?
N1 C31 1.333(7) . ?
N1 C35 1.338(7) . ?
N2 C42 1.326(6) . ?
N2 C43 1.352(12) . ?
N2 C43B 1.39(3) . ?
N2 Cu1 2.038(4) 2_755 ?
C31 C32 1.384(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.375(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.370(9) . ?
C33 C36 1.516(8) . ?
C34 C35 1.395(8) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 O6B 1.02(2) . ?
C36 O5 1.105(13) . ?
C36 O6 1.422(15) . ?
C36 O5B 1.512(18) . ?
C37 O6 1.443(17) . ?
C37 C38 1.533(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O7 1.467(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O8 1.184(10) . ?
C39 O7 1.284(15) . ?
C39 C40 1.502(10) . ?
C40 C44 1.369(13) . ?
C40 C41 1.398(9) . ?
C43 C44 1.384(15) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C37B C38B 1.26(3) . ?
C37B O6B 1.38(3) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B O7B 1.62(4) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B O8B 1.16(2) . ?
C39B O7B 1.28(3) . ?
C39B C40B 1.54(3) . ?
C40B C41 1.381(16) . ?
C40B C44B 1.40(3) . ?
C43B C44B 1.39(4) . ?
C43B H43B 0.9500 . ?
C44B H44B 0.9500 . ?
C41 C42 1.390(6) . ?
C41 H41 1.0621 . ?
C42 H42A 0.9500 . ?
B1 F14 0.660(19) 2 ?
B1 B1 0.70(3) 2 ?
B1 F14 1.30(3) . ?
B1 F12 1.35(3) . ?
B1 F11 1.37(2) . ?
B1 F13 1.44(3) . ?
B1 F12 1.60(3) 2 ?
B1 F13 1.69(2) 2 ?
B1 F11 1.93(2) 2 ?
F11 F14 1.425(13) 2 ?
F11 B1 1.93(2) 2 ?
F12 F14 1.177(13) 2 ?
F12 B1 1.60(3) 2 ?
F13 F14 1.312(13) 2 ?
F13 B1 1.69(2) 2 ?
F14 B1 0.660(19) 2 ?
F14 F12 1.177(13) 2 ?
F14 F13 1.312(13) 2 ?
F14 F11 1.425(13) 2 ?
F31 B3 1.60(3) . ?
F31 F31 1.62(5) 2_656 ?
F33 B3 1.50(5) . ?
F32 B3 1.6330 . ?

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
N2 Cu1 N1 109.15(15) 2_755 . ?
N2 Cu1 P2 110.23(11) 2_755 2_645 ?
N1 Cu1 P2 117.36(13) . 2_645 ?
N2 Cu1 P1 102.30(12) 2_755 . ?
N1 Cu1 P1 107.61(12) . . ?
P2 Cu1 P1 109.09(5) 2_645 . ?
P2 P1 Cu1 124.86(7) . . ?
P2 P1 Mo1B 67.30(11) . . ?
Cu1 P1 Mo1B 148.73(8) . . ?
P2 P1 Mo1A 68.18(9) . . ?
Cu1 P1 Mo1A 140.24(7) . . ?
Mo1B P1 Mo1A 9.30(8) . . ?
P2 P1 Mo2A 60.73(6) . . ?
Cu1 P1 Mo2A 144.97(6) . . ?
Mo1B P1 Mo2A 65.94(7) . . ?
Mo1A P1 Mo2A 74.72(6) . . ?
P2 P1 Mo2B 66.36(7) . . ?
Cu1 P1 Mo2B 134.81(7) . . ?
Mo1B P1 Mo2B 75.81(8) . . ?
Mo1A P1 Mo2B 84.73(7) . . ?
Mo2A P1 Mo2B 10.31(5) . . ?
P1 P2 Cu1 125.90(7) . 2_645 ?
P1 P2 Mo2A 69.38(7) . . ?
Cu1 P2 Mo2A 145.08(8) 2_645 . ?
P1 P2 Mo1B 62.55(10) . . ?
Cu1 P2 Mo1B 146.63(8) 2_645 . ?
Mo2A P2 Mo1B 67.14(8) . . ?
P1 P2 Mo2B 66.11(8) . . ?
Cu1 P2 Mo2B 139.05(9) 2_645 . ?
Mo2A P2 Mo2B 9.51(7) . . ?
Mo1B P2 Mo2B 74.13(9) . . ?
P1 P2 Mo1A 63.73(8) . . ?
Cu1 P2 Mo1A 138.03(7) 2_645 . ?
Mo2A P2 Mo1A 76.08(7) . . ?
Mo1B P2 Mo1A 9.00(8) . . ?
Mo2B P2 Mo1A 82.88(8) . . ?
C2A Mo1A C1A 90.9(6) . . ?
C2A Mo1A C13 83.1(6) . . ?
C1A Mo1A C13 131.8(5) . . ?
C2A Mo1A C12 83.7(5) . . ?
C1A Mo1A C12 97.8(5) . . ?
C13 Mo1A C12 34.1(5) . . ?
C2A Mo1A C11 117.2(5) . . ?
C1A Mo1A C11 85.2(4) . . ?
C13 Mo1A C11 56.9(5) . . ?
C12 Mo1A C11 35.7(4) . . ?
C2A Mo1A C14 113.7(6) . . ?
C1A Mo1A C14 141.8(4) . . ?
C13 Mo1A C14 35.3(5) . . ?
C12 Mo1A C14 59.1(4) . . ?
C11 Mo1A C14 58.0(4) . . ?
C2A Mo1A C15 140.6(5) . . ?
C1A Mo1A C15 108.1(4) . . ?
C13 Mo1A C15 58.4(5) . . ?
C12 Mo1A C15 60.2(4) . . ?
C11 Mo1A C15 35.6(4) . . ?
C14 Mo1A C15 35.2(4) . . ?
C2A Mo1A P1 90.3(4) . . ?
C1A Mo1A P1 123.8(4) . . ?
C13 Mo1A P1 104.0(3) . . ?
C12 Mo1A P1 138.1(4) . . ?
C11 Mo1A P1 140.9(3) . . ?
C14 Mo1A P1 86.4(3) . . ?
C15 Mo1A P1 105.6(3) . . ?
C2A Mo1A P2 79.7(3) . . ?
C1A Mo1A P2 77.1(3) . . ?
C13 Mo1A P2 146.6(4) . . ?
C12 Mo1A P2 162.5(4) . . ?
C11 Mo1A P2 155.8(4) . . ?
C14 Mo1A P2 133.7(3) . . ?
C15 Mo1A P2 137.2(3) . . ?
P1 Mo1A P2 48.09(7) . . ?
C2A Mo1A Mo2A 128.1(3) . . ?
C1A Mo1A Mo2A 83.9(4) . . ?
C13 Mo1A Mo2A 135.6(4) . . ?
C12 Mo1A Mo2A 148.2(4) . . ?
C11 Mo1A Mo2A 113.7(4) . . ?
C14 Mo1A Mo2A 100.8(3) . . ?
C15 Mo1A Mo2A 89.0(3) . . ?
P1 Mo1A Mo2A 53.22(6) . . ?
P2 Mo1A Mo2A 48.69(7) . . ?
C4A Mo2A C3A 80.6(6) . . ?
C4A Mo2A C25 140.8(6) . . ?
C3A Mo2A C25 125.6(6) . . ?
C4A Mo2A C23 98.2(6) . . ?
C3A Mo2A C23 88.5(5) . . ?
C25 Mo2A C23 59.0(5) . . ?
C4A Mo2A C22 84.1(6) . . ?
C3A Mo2A C22 117.7(5) . . ?
C25 Mo2A C22 58.6(4) . . ?
C23 Mo2A C22 35.2(5) . . ?
C4A Mo2A C24 135.5(6) . . ?
C3A Mo2A C24 91.8(6) . . ?
C25 Mo2A C24 35.5(5) . . ?
C23 Mo2A C24 37.5(5) . . ?
C22 Mo2A C24 60.8(5) . . ?
C4A Mo2A C21 106.1(6) . . ?
C3A Mo2A C21 146.7(4) . . ?
C25 Mo2A C21 35.5(5) . . ?
C23 Mo2A C21 58.4(5) . . ?
C22 Mo2A C21 34.6(5) . . ?
C24 Mo2A C21 60.1(5) . . ?
C4A Mo2A P2 123.4(5) . . ?
C3A Mo2A P2 92.5(3) . . ?
C25 Mo2A P2 87.5(3) . . ?
C23 Mo2A P2 138.0(4) . . ?
C22 Mo2A P2 143.3(4) . . ?
C24 Mo2A P2 100.5(4) . . ?
C21 Mo2A P2 109.1(3) . . ?
C4A Mo2A P1 75.2(5) . . ?
C3A Mo2A P1 71.5(3) . . ?
C25 Mo2A P1 136.7(3) . . ?
C23 Mo2A P1 159.6(4) . . ?
C22 Mo2A P1 155.8(4) . . ?
C24 Mo2A P1 143.3(3) . . ?
C21 Mo2A P1 141.7(4) . . ?
P2 Mo2A P1 49.90(6) . . ?
C4A Mo2A Mo1A 82.6(5) . . ?
C3A Mo2A Mo1A 123.5(3) . . ?
C25 Mo2A Mo1A 100.4(4) . . ?
C23 Mo2A Mo1A 147.3(4) . . ?
C22 Mo2A Mo1A 113.5(4) . . ?
C24 Mo2A Mo1A 134.5(5) . . ?
C21 Mo2A Mo1A 89.8(4) . . ?
P2 Mo2A Mo1A 55.24(7) . . ?
P1 Mo2A Mo1A 52.06(7) . . ?
O1A C1A Mo1A 174.6(12) . . ?
O2A C2A Mo1A 177.3(15) . . ?
O3A C3A Mo2A 177.7(12) . . ?
O4A C4A Mo2A 174.8(17) . . ?
C12 C11 C15 110.4(11) . . ?
C12 C11 Mo1A 70.7(6) . . ?
C15 C11 Mo1A 74.5(5) . . ?
C12 C11 H11A 124.8 . . ?
C15 C11 H11A 124.8 . . ?
Mo1A C11 H11A 124.8 . . ?
C13 C12 C11 105.7(12) . . ?
C13 C12 Mo1A 72.9(6) . . ?
C11 C12 Mo1A 73.5(6) . . ?
C13 C12 H12A 126.7 . . ?
C11 C12 H12A 126.7 . . ?
Mo1A C12 H12A 126.7 . . ?
C12 C13 C14 112.8(14) . . ?
C12 C13 Mo1A 73.0(7) . . ?
C14 C13 Mo1A 75.0(6) . . ?
C12 C13 H13A 123.5 . . ?
C14 C13 H13A 123.5 . . ?
Mo1A C13 H13A 123.5 . . ?
C13 C14 C15 106.7(11) . . ?
C13 C14 Mo1A 69.7(6) . . ?
C15 C14 Mo1A 73.5(5) . . ?
C13 C14 H14A 126.5 . . ?
C15 C14 H14A 126.5 . . ?
Mo1A C14 H14A 126.5 . . ?
C14 C15 C11 104.3(11) . . ?
C14 C15 Mo1A 71.3(5) . . ?
C11 C15 Mo1A 69.9(5) . . ?
C14 C15 H15A 127.7 . . ?
C11 C15 H15A 127.7 . . ?
Mo1A C15 H15A 127.7 . . ?
C22 C21 C25 107.7(14) . . ?
C22 C21 Mo2A 72.2(7) . . ?
C25 C21 Mo2A 70.8(6) . . ?
C22 C21 H21A 126.1 . . ?
C25 C21 H21A 126.1 . . ?
Mo2A C21 H21A 126.1 . . ?
C21 C22 C23 109.0(12) . . ?
C21 C22 Mo2A 73.1(6) . . ?
C23 C22 Mo2A 72.3(5) . . ?
C21 C22 H22A 125.4 . . ?
C23 C22 H22A 125.4 . . ?
Mo2A C22 H22A 125.4 . . ?
C22 C23 C24 108.5(12) . . ?
C22 C23 Mo2A 72.5(6) . . ?
C24 C23 Mo2A 71.3(5) . . ?
C22 C23 H23A 125.7 . . ?
C24 C23 H23A 125.7 . . ?
Mo2A C23 H23A 125.7 . . ?
C25 C24 C23 103.2(11) . . ?
C25 C24 Mo2A 71.3(6) . . ?
C23 C24 Mo2A 71.2(6) . . ?
C25 C24 H24A 128.1 . . ?
C23 C24 H24A 128.1 . . ?
Mo2A C24 H24A 128.1 . . ?
C24 C25 C21 111.5(11) . . ?
C24 C25 Mo2A 73.2(6) . . ?
C21 C25 Mo2A 73.7(6) . . ?
C24 C25 H25A 124.2 . . ?
C21 C25 H25A 124.2 . . ?
Mo2A C25 H25A 124.2 . . ?
F24 B2 F22 101(3) . . ?
F24 B2 F23 130(3) . . ?
F22 B2 F23 121(3) . . ?
F24 B2 F24B 28.3(18) . . ?
F22 B2 F24B 122(2) . . ?
F23 B2 F24B 102(2) . . ?
F24 B2 F21 79(2) . . ?
F22 B2 F21 109(2) . . ?
F23 B2 F21 108(2) . . ?
F24B B2 F21 90.1(19) . . ?
F24 B2 F22B 127(3) . . ?
F22 B2 F22B 30.3(14) . . ?
F23 B2 F22B 90.5(19) . . ?
F24B B2 F22B 138(2) . . ?
F21 B2 F22B 124(2) . . ?
F24 B2 F21B 107(3) . . ?
F22 B2 F21B 109(2) . . ?
F23 B2 F21B 84(2) . . ?
F24B B2 F21B 112(2) . . ?
F21 B2 F21B 28.6(16) . . ?
F22B B2 F21B 109(2) . . ?
F24 B2 F23B 84(2) . . ?
F22 B2 F23B 120(2) . . ?
F23 B2 F23B 53.4(13) . . ?
F24B B2 F23B 57.8(14) . . ?
F21 B2 F23B 130.0(19) . . ?
F22B B2 F23B 103.4(17) . . ?
F21B B2 F23B 126(2) . . ?
F22B F22 B2 93(3) . . ?
B2 F23 F23B 74.0(16) . . ?
F24B F24 B2 87(5) . . ?
F24B F24 F21 106(5) . . ?
B2 F24 F21 58(2) . . ?
F24 F24B B2 64(4) . . ?
F24 F24B F23B 128(5) . . ?
B2 F24B F23B 70.0(15) . . ?
F22 F22B B2 57(3) . . ?
F23 F23B F24B 96.5(14) . . ?
F23 F23B B2 52.6(13) . . ?
F24B F23B B2 52.2(13) . . ?
F21 F21B F21B 82(5) . 2_766 ?
F21 F21B F21 120(4) . 2_766 ?
F21B F21B F21 37(3) 2_766 2_766 ?
F21 F21B B2 74(4) . . ?
F21B F21B B2 144(6) 2_766 . ?
F21 F21B B2 152(4) 2_766 . ?
F21B F21 F21B 60(4) . 2_766 ?
F21B F21 B2 77(4) . . ?
F21B F21 B2 130(3) 2_766 . ?
F21B F21 F21 38(3) . 2_766 ?
F21B F21 F21 22(2) 2_766 2_766 ?
B2 F21 F21 111(2) . 2_766 ?
F21B F21 F24 119(4) . . ?
F21B F21 F24 166(2) 2_766 . ?
B2 F21 F24 43.1(16) . . ?
F21 F21 F24 154(3) 2_766 . ?
C2B Mo1B C1B 84.0(11) . . ?
C2B Mo1B C13B 87.9(13) . . ?
C1B Mo1B C13B 139.9(10) . . ?
C2B Mo1B C11B 114.0(11) . . ?
C1B Mo1B C11B 86.0(7) . . ?
C13B Mo1B C11B 61.9(9) . . ?
C2B Mo1B C12B 83.1(12) . . ?
C1B Mo1B C12B 98.6(7) . . ?
C13B Mo1B C12B 41.4(9) . . ?
C11B Mo1B C12B 34.8(6) . . ?
C2B Mo1B C14B 120.4(11) . . ?
C1B Mo1B C14B 142.2(8) . . ?
C13B Mo1B C14B 33.5(8) . . ?
C11B Mo1B C14B 58.5(7) . . ?
C12B Mo1B C14B 60.5(7) . . ?
C2B Mo1B C15B 143.2(12) . . ?
C1B Mo1B C15B 108.9(7) . . ?
C13B Mo1B C15B 59.7(9) . . ?
C11B Mo1B C15B 37.3(7) . . ?
C12B Mo1B C15B 61.3(8) . . ?
C14B Mo1B C15B 34.3(7) . . ?
C2B Mo1B P1 90.9(10) . . ?
C1B Mo1B P1 120.0(6) . . ?
C13B Mo1B P1 99.2(8) . . ?
C11B Mo1B P1 146.5(5) . . ?
C12B Mo1B P1 140.2(6) . . ?
C14B Mo1B P1 90.1(5) . . ?
C15B Mo1B P1 109.9(5) . . ?
C2B Mo1B P2 75.3(10) . . ?
C1B Mo1B P2 71.1(5) . . ?
C13B Mo1B P2 143.6(7) . . ?
C11B Mo1B P2 154.6(5) . . ?
C12B Mo1B P2 156.8(6) . . ?
C14B Mo1B P2 139.2(5) . . ?
C15B Mo1B P2 141.2(5) . . ?
P1 Mo1B P2 50.15(9) . . ?
C2B Mo1B Mo2B 129.3(10) . . ?
C1B Mo1B Mo2B 84.1(5) . . ?
C13B Mo1B Mo2B 129.3(9) . . ?
C11B Mo1B Mo2B 114.1(5) . . ?
C12B Mo1B Mo2B 147.5(7) . . ?
C14B Mo1B Mo2B 98.0(5) . . ?
C15B Mo1B Mo2B 87.1(5) . . ?
P1 Mo1B Mo2B 54.66(8) . . ?
P2 Mo1B Mo2B 54.18(9) . . ?
C3B Mo2B C4B 96.3(11) . . ?
C3B Mo2B C24B 73.2(9) . . ?
C4B Mo2B C24B 130.9(9) . . ?
C3B Mo2B C23B 81.5(9) . . ?
C4B Mo2B C23B 97.8(10) . . ?
C24B Mo2B C23B 34.1(6) . . ?
C3B Mo2B C22B 117.5(9) . . ?
C4B Mo2B C22B 88.3(11) . . ?
C24B Mo2B C22B 58.6(8) . . ?
C23B Mo2B C22B 36.4(6) . . ?
C3B Mo2B C25B 103.6(9) . . ?
C4B Mo2B C25B 144.9(10) . . ?
C24B Mo2B C25B 36.2(5) . . ?
C23B Mo2B C25B 57.8(6) . . ?
C22B Mo2B C25B 56.9(7) . . ?
C3B Mo2B C21B 133.1(9) . . ?
C4B Mo2B C21B 113.6(10) . . ?
C24B Mo2B C21B 59.9(6) . . ?
C23B Mo2B C21B 60.0(6) . . ?
C22B Mo2B C21B 35.4(6) . . ?
C25B Mo2B C21B 34.1(6) . . ?
C3B Mo2B P1 83.1(8) . . ?
C4B Mo2B P1 77.8(9) . . ?
C24B Mo2B P1 143.7(4) . . ?
C23B Mo2B P1 163.4(5) . . ?
C22B Mo2B P1 156.6(7) . . ?
C25B Mo2B P1 132.7(5) . . ?
C21B Mo2B P1 136.4(4) . . ?
C3B Mo2B P2 92.8(8) . . ?
C4B Mo2B P2 122.9(9) . . ?
C24B Mo2B P2 105.7(4) . . ?
C23B Mo2B P2 139.3(5) . . ?
C22B Mo2B P2 134.8(5) . . ?
C25B Mo2B P2 85.1(5) . . ?
C21B Mo2B P2 99.4(4) . . ?
P1 Mo2B P2 47.53(6) . . ?
C3B Mo2B Mo1B 131.9(8) . . ?
C4B Mo2B Mo1B 82.6(8) . . ?
C24B Mo2B Mo1B 139.8(5) . . ?
C23B Mo2B Mo1B 146.4(5) . . ?
C22B Mo2B Mo1B 110.5(6) . . ?
C25B Mo2B Mo1B 104.0(5) . . ?
C21B Mo2B Mo1B 88.8(4) . . ?
P1 Mo2B Mo1B 49.53(8) . . ?
P2 Mo2B Mo1B 51.69(8) . . ?
O1B C1B Mo1B 175.0(18) . . ?
O2B C2B Mo1B 158(3) . . ?
O3B C3B Mo2B 168(2) . . ?
O4B C4B Mo2B 166(3) . . ?
C12B C11B C15B 111.7(18) . . ?
C12B C11B Mo1B 73.0(12) . . ?
C15B C11B Mo1B 72.9(11) . . ?
C12B C11B H11B 124.1 . . ?
C15B C11B H11B 124.1 . . ?
Mo1B C11B H11B 124.1 . . ?
C11B C12B C13B 103(2) . . ?
C11B C12B Mo1B 72.2(13) . . ?
C13B C12B Mo1B 67.3(12) . . ?
C11B C12B H12B 128.5 . . ?
C13B C12B H12B 128.5 . . ?
Mo1B C12B H12B 128.5 . . ?
C14B C13B C12B 105(2) . . ?
C14B C13B Mo1B 75.8(16) . . ?
C12B C13B Mo1B 71.3(13) . . ?
C14B C13B H13B 127.0 . . ?
C12B C13B H13B 127.0 . . ?
Mo1B C13B H13B 127.0 . . ?
C13B C14B C15B 117(2) . . ?
C13B C14B Mo1B 70.7(15) . . ?
C15B C14B Mo1B 74.1(12) . . ?
C13B C14B H14B 121.6 . . ?
C15B C14B H14B 121.6 . . ?
Mo1B C14B H14B 121.6 . . ?
C14B C15B C11B 104.0(17) . . ?
C14B C15B Mo1B 71.6(12) . . ?
C11B C15B Mo1B 69.8(11) . . ?
C14B C15B H15B 127.8 . . ?
C11B C15B H15B 127.8 . . ?
Mo1B C15B H15B 127.8 . . ?
C25B C21B C22B 104.7(18) . . ?
C25B C21B Mo2B 72.0(10) . . ?
C22B C21B Mo2B 70.7(11) . . ?
C25B C21B H21B 127.4 . . ?
C22B C21B H21B 127.4 . . ?
Mo2B C21B H21B 127.4 . . ?
C21B C22B C23B 109(2) . . ?
C21B C22B Mo2B 73.9(11) . . ?
C23B C22B Mo2B 70.4(12) . . ?
C21B C22B H22B 125.6 . . ?
C23B C22B H22B 125.6 . . ?
Mo2B C22B H22B 125.6 . . ?
C24B C23B C22B 108.4(17) . . ?
C24B C23B Mo2B 72.7(9) . . ?
C22B C23B Mo2B 73.3(11) . . ?
C24B C23B H23B 125.6 . . ?
C22B C23B H23B 125.6 . . ?
Mo2B C23B H23B 125.6 . . ?
C23B C24B C25B 107.5(17) . . ?
C23B C24B Mo2B 73.3(10) . . ?
C25B C24B Mo2B 74.4(10) . . ?
C23B C24B H24B 125.9 . . ?
C25B C24B H24B 125.9 . . ?
Mo2B C24B H24B 125.9 . . ?
C21B C25B C24B 110.7(17) . . ?
C21B C25B Mo2B 73.8(10) . . ?
C24B C25B Mo2B 69.4(10) . . ?
C21B C25B H25B 124.7 . . ?
C24B C25B H25B 124.7 . . ?
Mo2B C25B H25B 124.7 . . ?
B3 C1S Cl2 135(3) . . ?
B3 C1S Cl1 59.6(18) . . ?
Cl2 C1S Cl1 146(2) . . ?
F32 Cl1 B3 86.6(16) . . ?
F32 Cl1 C1S 127(2) . . ?
B3 Cl1 C1S 43.0(13) . . ?
C31 N1 C35 118.0(4) . . ?
C31 N1 Cu1 119.8(3) . . ?
C35 N1 Cu1 121.9(4) . . ?
C42 N2 C43 117.5(6) . . ?
C42 N2 C43B 117.9(13) . . ?
C43 N2 C43B 19.1(12) . . ?
C42 N2 Cu1 121.6(3) . 2_755 ?
C43 N2 Cu1 119.9(5) . 2_755 ?
C43B N2 Cu1 119.7(13) . 2_755 ?
N1 C31 C32 123.3(5) . . ?
N1 C31 H31A 118.4 . . ?
C32 C31 H31A 118.4 . . ?
C33 C32 C31 118.6(5) . . ?
C33 C32 H32A 120.7 . . ?
C31 C32 H32A 120.7 . . ?
C34 C33 C32 118.6(5) . . ?
C34 C33 C36 120.6(6) . . ?
C32 C33 C36 120.7(6) . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
N1 C35 C34 121.7(5) . . ?
N1 C35 H35A 119.2 . . ?
C34 C35 H35A 119.2 . . ?
O6B C36 O5 111.0(17) . . ?
O6B C36 O6 20.1(19) . . ?
O5 C36 O6 122.6(10) . . ?
O6B C36 O5B 124.4(18) . . ?
O5 C36 O5B 17.3(15) . . ?
O6 C36 O5B 138.8(12) . . ?
O6B C36 C33 122.5(15) . . ?
O5 C36 C33 125.6(10) . . ?
O6 C36 C33 111.3(8) . . ?
O5B C36 C33 109.8(11) . . ?
O6 C37 C38 111.2(8) . . ?
O6 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
O6 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
O7 C38 C37 110.1(7) . . ?
O7 C38 H38A 109.6 . . ?
C37 C38 H38A 109.6 . . ?
O7 C38 H38B 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
O8 C39 O7 125.8(9) . . ?
O8 C39 C40 122.7(8) . . ?
O7 C39 C40 111.3(8) . . ?
C44 C40 C41 119.0(7) . . ?
C44 C40 C39 119.1(7) . . ?
C41 C40 C39 121.3(6) . . ?
N2 C43 C44 122.4(9) . . ?
N2 C43 H43A 118.8 . . ?
C44 C43 H43A 118.8 . . ?
C40 C44 C43 119.3(8) . . ?
C40 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
C36 O6 C37 114.1(10) . . ?
C39 O7 C38 117.0(9) . . ?
C38B C37B O6B 106(2) . . ?
C38B C37B H37C 110.5 . . ?
O6B C37B H37C 110.5 . . ?
C38B C37B H37D 110.5 . . ?
O6B C37B H37D 110.5 . . ?
H37C C37B H37D 108.7 . . ?
C37B C38B O7B 105(2) . . ?
C37B C38B H38C 110.8 . . ?
O7B C38B H38C 110.8 . . ?
C37B C38B H38D 110.8 . . ?
O7B C38B H38D 110.8 . . ?
H38C C38B H38D 108.9 . . ?
O8B C39B O7B 125(2) . . ?
O8B C39B C40B 121.8(19) . . ?
O7B C39B C40B 112.6(18) . . ?
C41 C40B C44B 117.2(15) . . ?
C41 C40B C39B 122.5(13) . . ?
C44B C40B C39B 120.4(15) . . ?
N2 C43B C44B 119(2) . . ?
N2 C43B H43B 120.7 . . ?
C44B C43B H43B 120.7 . . ?
C43B C44B C40B 122(2) . . ?
C43B C44B H44B 119.0 . . ?
C40B C44B H44B 119.0 . . ?
C39B O7B C38B 124(2) . . ?
C36 O6B C37B 118(3) . . ?
C40B C41 C42 118.3(8) . . ?
C40B C41 C40 20.6(6) . . ?
C42 C41 C40 117.4(5) . . ?
C40B C41 H41 110.0 . . ?
C42 C41 H41 129.7 . . ?
C40 C41 H41 112.8 . . ?
N2 C42 C41 123.8(4) . . ?
N2 C42 H42A 118.1 . . ?
C41 C42 H42A 118.1 . . ?
F14 B1 B1 145(7) 2 2 ?
F14 B1 F14 162(3) 2 . ?
B1 B1 F14 17(3) 2 . ?
F14 B1 F12 60(3) 2 . ?
B1 B1 F12 97(4) 2 . ?
F14 B1 F12 108.5(15) . . ?
F14 B1 F11 81(2) 2 . ?
B1 B1 F11 134(5) 2 . ?
F14 B1 F11 117.1(19) . . ?
F12 B1 F11 109.8(16) . . ?
F14 B1 F13 66(3) 2 . ?
B1 B1 F13 99(4) 2 . ?
F14 B1 F13 106.9(14) . . ?
F12 B1 F13 105.7(18) . . ?
F11 B1 F13 108.2(15) . . ?
F14 B1 F12 141(3) 2 2 ?
B1 B1 F12 57(4) 2 2 ?
F14 B1 F12 46.5(8) . 2 ?
F12 B1 F12 154.1(14) . 2 ?
F11 B1 F12 91.1(15) . 2 ?
F13 B1 F12 80.7(14) . 2 ?
F14 B1 F13 133(3) 2 2 ?
B1 B1 F13 57(4) 2 2 ?
F14 B1 F13 49.9(8) . 2 ?
F12 B1 F13 79.8(14) . 2 ?
F11 B1 F13 91.4(14) . 2 ?
F13 B1 F13 155.8(13) . 2 ?
F12 B1 F13 84.8(11) 2 2 ?
F14 B1 F11 114(3) 2 2 ?
B1 B1 F11 31(4) 2 2 ?
F14 B1 F11 47.7(7) . 2 ?
F12 B1 F11 78.7(11) . 2 ?
F11 B1 F11 164.8(16) . 2 ?
F13 B1 F11 80.5(11) . 2 ?
F12 B1 F11 77.7(8) 2 2 ?
F13 B1 F11 77.5(8) 2 2 ?
B1 F11 F14 27.2(9) . 2 ?
B1 F11 B1 15.2(16) . 2 ?
F14 F11 B1 42.4(10) 2 2 ?
F14 F12 B1 29.2(8) 2 . ?
F14 F12 B1 53.2(10) 2 2 ?
B1 F12 B1 25.9(14) . 2 ?
F14 F13 B1 27.3(8) 2 . ?
F14 F13 B1 49.2(10) 2 2 ?
B1 F13 B1 24.2(13) . 2 ?
B1 F14 F12 90(3) 2 2 ?
B1 F14 B1 18(3) 2 . ?
F12 F14 B1 80.4(12) 2 . ?
B1 F14 F13 87(3) 2 2 ?
F12 F14 F13 126.5(11) 2 2 ?
B1 F14 F13 80.9(11) . 2 ?
B1 F14 F11 72(3) 2 2 ?
F12 F14 F11 117.4(11) 2 2 ?
B1 F14 F11 89.9(13) . 2 ?
F13 F14 F11 112.2(9) 2 2 ?
B3 F31 F31 166(2) . 2_656 ?
Cl1 F32 B3 65.2(15) . . ?
C1S B3 Cl1 77.4(19) . . ?
C1S B3 F33 97(3) . . ?
Cl1 B3 F33 138(2) . . ?
C1S B3 F31 133(2) . . ?
Cl1 B3 F31 120.8(14) . . ?
F33 B3 F31 93(2) . . ?
C1S B3 F32 104.2(19) . . ?
Cl1 B3 F32 28.2(7) . . ?
F33 B3 F32 125(2) . . ?
F31 B3 F32 106.1(10) . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.801
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.169
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1487114'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C28 H22 Cu Mo2 N2 O8 P2), 2(B F4), C H2 Cl2'
_chemical_formula_structural     ?
_chemical_formula_sum            'C57 H46 B2 Cl2 Cu2 F8 Mo4 N4 O16 P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1922.24
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   23.3364(11)
_cell_length_b                   15.9366(4)
_cell_length_c                   20.1067(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.735(4)
_cell_angle_gamma                90
_cell_volume                     6678.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    8426
_cell_measurement_theta_min      3.4883
_cell_measurement_theta_max      73.5280
_cell_special_details            
;
 
;

_exptl_crystal_description       block
_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.0955
_exptl_crystal_size_mid          0.0361
_exptl_crystal_size_min          0.0359
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3784
_exptl_absorpt_coefficient_mu    9.133
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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_density_meas_temp ?


#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'SuperNova,Single source at offset,Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3546


# number of measured reflections (redundant set)
_diffrn_reflns_number            17086
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_full        67.07
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5936
# number of observed reflections (> n sig(I))
_reflns_number_gt                4819
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SUPERFLIP (Palatinus, Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0805P)²+16.6427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom



_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5936
_refine_ls_number_parameters     447
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.120

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.68125(2) 0.05918(2) 0.13227(2) 1.000 0.0252(1) . .
Mo2 Mo Uani 0.61489(2) -0.05787(2) 0.19474(2) 1.000 0.0260(1) . .
Cu1 Cu Uani 0.47449(3) 0.12807(4) 0.03687(3) 1.000 0.0235(2) . .
P1 P Uani 0.56699(6) 0.05943(7) 0.09986(6) 1.000 0.0262(3) . .
P2 P Uani 0.59403(5) -0.04934(7) 0.06391(6) 1.000 0.0244(3) . .
O1 O Uani 0.75172(18) -0.0999(2) 0.1138(2) 1.000 0.0407(11) . .
O2 O Uani 0.6609(2) 0.1027(3) -0.0292(2) 1.000 0.0537(14) . .
O3 O Uani 0.5780(2) 0.0884(3) 0.2722(2) 1.000 0.0505(14) . .
O4 O Uani 0.4709(2) -0.1127(3) 0.1313(2) 1.000 0.0590(16) . .
O5 O Uani 0.1628(2) -0.1678(3) 0.0164(3) 1.000 0.0694(18) . .
O6 O Uani 0.1127(2) -0.0514(3) -0.0464(3) 1.000 0.0527(14) . .
O7 O Uani 0.21997(17) 0.2060(2) 0.0862(2) 1.000 0.0410(11) . .
O8 O Uani 0.24504(17) 0.0925(2) 0.0393(2) 1.000 0.0404(11) . .
N1 N Uani -0.01371(17) -0.2629(2) -0.0108(2) 1.000 0.0269(11) . .
N2 N Uani 0.42397(18) 0.1774(2) 0.0882(2) 1.000 0.0257(11) . .
C1 C Uani 0.7349(3) 0.1083(4) 0.2552(3) 1.000 0.0411(17) . .
C2 C Uani 0.7808(2) 0.0936(4) 0.2287(3) 1.000 0.0445(17) . .
C3 C Uani 0.7672(2) 0.1483(3) 0.1685(3) 1.000 0.0418(17) . .
C4 C Uani 0.7130(2) 0.1979(3) 0.1579(3) 1.000 0.0399(17) . .
C5 C Uani 0.6930(3) 0.1720(3) 0.2122(3) 1.000 0.0410(17) . .
C6 C Uani 0.7250(2) -0.0431(3) 0.1214(3) 1.000 0.0327(16) . .
C7 C Uani 0.6645(2) 0.0864(4) 0.0276(3) 1.000 0.0375(17) . .
C8 C Uani 0.6905(3) -0.0994(4) 0.3133(3) 1.000 0.0416(16) . .
C9 C Uani 0.7193(2) -0.1149(3) 0.2659(3) 1.000 0.0357(16) . .
C10 C Uani 0.6814(2) -0.1757(3) 0.2122(3) 1.000 0.0351(17) . .
C11 C Uani 0.6299(3) -0.1976(3) 0.2275(3) 1.000 0.0373(17) . .
C12 C Uani 0.6354(3) -0.1502(3) 0.2906(3) 1.000 0.0393(17) . .
C13 C Uani 0.5928(3) 0.0372(4) 0.2429(3) 1.000 0.0390(17) . .
C14 C Uani 0.5230(3) -0.0904(4) 0.1532(3) 1.000 0.0392(17) . .
C15 C Uani 0.0425(2) -0.2342(3) -0.0037(3) 1.000 0.0366(17) . .
C16 C Uani 0.0491(3) -0.1549(3) -0.0301(3) 1.000 0.0361(17) . .
C17 C Uani -0.0050(3) -0.1054(3) -0.0655(3) 1.000 0.0366(17) . .
C18 C Uani -0.0626(3) -0.1355(3) -0.0749(3) 1.000 0.0384(17) . .
C19 C Uani -0.0651(2) -0.2138(3) -0.0463(3) 1.000 0.0346(17) . .
C20 C Uani 0.1143(3) -0.1274(4) -0.0169(3) 1.000 0.0438(17) . .
C21 C Uani 0.1731(3) -0.0134(4) -0.0316(4) 1.000 0.052(2) . .
C22 C Uani 0.1810(3) 0.0597(4) 0.0168(4) 1.000 0.046(2) . .
C23 C Uani 0.2583(2) 0.1670(3) 0.0736(3) 1.000 0.0301(14) . .
C24 C Uani 0.3251(2) 0.1950(3) 0.0957(3) 1.000 0.0285(12) . .
C25 C Uani 0.3506(2) 0.2612(3) 0.1442(3) 1.000 0.0314(12) . .
C26 C Uani 0.4134(2) 0.2862(3) 0.1639(3) 1.000 0.0336(16) . .
C27 C Uani 0.4480(2) 0.2430(3) 0.1346(3) 1.000 0.0301(12) . .
C28 C Uani 0.3635(2) 0.1541(3) 0.0692(2) 1.000 0.0274(12) . .
Cl1 Cl Uani 0.06763(16) -0.1273(3) -0.2169(2) 1.000 0.156(2) . .
C67 C Uani 0.00000 -0.0602(6) -0.25000 1.000 0.061(4) . .
F1 F Uani 0.52746(17) 0.4210(2) 0.1432(3) 1.000 0.0657(14) . .
F2 F Uani 0.59937(19) 0.3196(2) 0.1663(3) 1.000 0.0680(14) . .
F3 F Uani 0.61831(19) 0.4483(2) 0.1305(2) 1.000 0.0577(12) . .
F4 F Uani 0.6244(3) 0.4279(3) 0.2438(2) 1.000 0.094(2) . .
B1 B Uani 0.5933(3) 0.4031(4) 0.1707(4) 1.000 0.0414(19) . .
H1 H Uiso 0.73290 0.08040 0.29470 1.000 0.0490 calc R
H2 H Uiso 0.81400 0.05480 0.24770 1.000 0.0530 calc R
H3 H Uiso 0.78980 0.15150 0.14040 1.000 0.0500 calc R
H4 H Uiso 0.69420 0.23950 0.12210 1.000 0.0480 calc R
H5 H Uiso 0.65850 0.19350 0.21800 1.000 0.0490 calc R
H8 H Uiso 0.70530 -0.06190 0.35290 1.000 0.0500 calc R
H9 H Uiso 0.75650 -0.08980 0.26920 1.000 0.0430 calc R
H10 H Uiso 0.68910 -0.19720 0.17400 1.000 0.0420 calc R
H11 H Uiso 0.59790 -0.23620 0.20110 1.000 0.0450 calc R
H12 H Uiso 0.60780 -0.15260 0.31250 1.000 0.0470 calc R
H15 H Uiso 0.07860 -0.26790 0.01950 1.000 0.0440 calc R
H17 H Uiso -0.00200 -0.05220 -0.08260 1.000 0.0440 calc R
H18 H Uiso -0.09970 -0.10410 -0.10010 1.000 0.0460 calc R
H19 H Uiso -0.10470 -0.23330 -0.05210 1.000 0.0420 calc R
H21A H Uiso 0.17310 0.00430 -0.07780 1.000 0.0630 calc R
H21B H Uiso 0.20790 -0.05300 -0.00690 1.000 0.0630 calc R
H22A H Uiso 0.14920 0.10220 -0.01010 1.000 0.0550 calc R
H22B H Uiso 0.17580 0.04300 0.06010 1.000 0.0550 calc R
H25 H Uiso 0.32620 0.28870 0.16360 1.000 0.0370 calc R
H26 H Uiso 0.43160 0.33110 0.19610 1.000 0.0400 calc R
H27 H Uiso 0.48980 0.25990 0.14750 1.000 0.0360 calc R
H28 H Uiso 0.34640 0.10890 0.03700 1.000 0.0330 calc R
H67A H Uiso 0.00120 -0.02470 -0.21020 0.500 0.0730 calc .
H67B H Uiso -0.00120 -0.02470 -0.28980 0.500 0.0730 calc .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 P1 2.4437(15) . . yes
Mo1 P2 2.5507(12) . . yes
Mo1 C1 2.346(6) . . yes
Mo1 C2 2.325(5) . . yes
Mo1 C3 2.293(5) . . yes
Mo1 C4 2.315(5) . . yes
Mo1 C5 2.344(5) . . yes
Mo1 C6 1.987(5) . . yes
Mo1 C7 2.008(5) . . yes
Mo2 P1 2.5426(12) . . yes
Mo2 P2 2.4543(12) . . yes
Mo2 C8 2.334(6) . . yes
Mo2 C9 2.382(5) . . yes
Mo2 C10 2.360(5) . . yes
Mo2 C11 2.304(5) . . yes
Mo2 C12 2.298(5) . . yes
Mo2 C13 1.987(6) . . yes
Mo2 C14 1.988(7) . . yes
Cu1 P1 2.2362(15) . . yes
Cu1 N2 2.042(4) . . yes
Cu1 P2 2.3069(13) . 3_655 yes
Cu1 N1 2.062(3) . 5_555 yes
Cl1 C67 1.770(7) . . yes
P1 P2 2.0823(17) . . yes
F1 B1 1.408(9) . . yes
F2 B1 1.345(7) . . yes
F3 B1 1.392(8) . . yes
F4 B1 1.372(8) . . yes
O1 C6 1.148(6) . . yes
O2 C7 1.137(7) . . yes
O3 C13 1.147(8) . . yes
O4 C14 1.148(9) . . yes
O5 C20 1.209(9) . . yes
O6 C21 1.437(9) . . yes
O6 C20 1.342(8) . . yes
O7 C23 1.206(7) . . yes
O8 C22 1.450(9) . . yes
O8 C23 1.338(6) . . yes
N1 C19 1.338(6) . . yes
N1 C15 1.335(7) . . yes
N2 C28 1.338(7) . . yes
N2 C27 1.344(6) . . yes
C1 C5 1.405(8) . . no
C1 C2 1.414(9) . . no
C2 C3 1.407(8) . . no
C3 C4 1.424(7) . . no
C4 C5 1.428(8) . . no
C8 C12 1.410(10) . . no
C8 C9 1.413(9) . . no
C9 C10 1.424(7) . . no
C10 C11 1.412(9) . . no
C11 C12 1.432(8) . . no
C15 C16 1.406(7) . . no
C16 C20 1.488(10) . . no
C16 C17 1.384(9) . . no
C17 C18 1.358(10) . . no
C18 C19 1.386(7) . . no
C21 C22 1.475(9) . . no
C23 C24 1.484(8) . . no
C24 C25 1.377(7) . . no
C24 C28 1.393(7) . . no
C25 C26 1.393(8) . . no
C26 C27 1.379(7) . . 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 H8 0.9300 . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C11 H11 0.9300 . . no
C12 H12 0.9300 . . no
C15 H15 0.9300 . . no
C17 H17 0.9300 . . no
C18 H18 0.9300 . . no
C19 H19 0.9300 . . no
C21 H21B 0.9700 . . no
C21 H21A 0.9700 . . no
C22 H22B 0.9700 . . no
C22 H22A 0.9700 . . no
C25 H25 0.9300 . . no
C26 H26 0.9300 . . no
C27 H27 0.9300 . . no
C28 H28 0.9300 . . no
C67 H67A 0.9700 . . no
C67 H67B 0.9700 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Mo1 P2 49.22(4) . . . yes
P1 Mo1 C1 106.35(19) . . . yes
P1 Mo1 C2 141.55(14) . . . yes
P1 Mo1 C3 141.03(13) . . . yes
P1 Mo1 C4 105.03(14) . . . yes
P1 Mo1 C5 87.63(18) . . . yes
P1 Mo1 C6 121.67(15) . . . yes
P1 Mo1 C7 92.61(16) . . . yes
P2 Mo1 C1 135.41(17) . . . yes
P2 Mo1 C2 149.91(16) . . . yes
P2 Mo1 C3 164.42(14) . . . yes
P2 Mo1 C4 149.93(14) . . . yes
P2 Mo1 C5 135.10(18) . . . yes
P2 Mo1 C6 73.11(15) . . . yes
P2 Mo1 C7 81.36(17) . . . yes
C1 Mo1 C2 35.2(2) . . . yes
C1 Mo1 C3 58.9(2) . . . yes
C1 Mo1 C4 58.8(2) . . . yes
C1 Mo1 C5 34.9(2) . . . yes
C1 Mo1 C6 109.4(2) . . . yes
C1 Mo1 C7 142.4(2) . . . yes
C2 Mo1 C3 35.5(2) . . . yes
C2 Mo1 C4 59.3(2) . . . yes
C2 Mo1 C5 58.8(2) . . . yes
C2 Mo1 C6 85.1(2) . . . yes
C2 Mo1 C7 118.3(2) . . . yes
C3 Mo1 C4 36.00(18) . . . yes
C3 Mo1 C5 59.4(2) . . . yes
C3 Mo1 C6 97.1(2) . . . yes
C3 Mo1 C7 85.9(2) . . . yes
C4 Mo1 C5 35.7(2) . . . yes
C4 Mo1 C6 132.8(2) . . . yes
C4 Mo1 C7 85.4(2) . . . yes
C5 Mo1 C6 142.9(2) . . . yes
C5 Mo1 C7 117.4(2) . . . yes
C6 Mo1 C7 86.0(2) . . . yes
P1 Mo2 P2 49.22(4) . . . yes
P1 Mo2 C8 148.19(16) . . . yes
P1 Mo2 C9 135.80(13) . . . yes
P1 Mo2 C10 137.26(13) . . . yes
P1 Mo2 C11 152.14(14) . . . yes
P1 Mo2 C12 162.87(18) . . . yes
P1 Mo2 C13 71.47(17) . . . yes
P1 Mo2 C14 81.34(18) . . . yes
P2 Mo2 C8 143.57(18) . . . yes
P2 Mo2 C9 108.72(13) . . . yes
P2 Mo2 C10 90.20(13) . . . yes
P2 Mo2 C11 106.94(14) . . . yes
P2 Mo2 C12 143.19(13) . . . yes
P2 Mo2 C13 120.68(17) . . . yes
P2 Mo2 C14 84.71(17) . . . yes
C8 Mo2 C9 34.9(2) . . . yes
C8 Mo2 C10 58.5(2) . . . yes
C8 Mo2 C11 59.1(2) . . . yes
C8 Mo2 C12 35.4(2) . . . yes
C8 Mo2 C13 87.8(2) . . . yes
C8 Mo2 C14 122.1(2) . . . yes
C9 Mo2 C10 34.95(17) . . . yes
C9 Mo2 C11 58.4(2) . . . yes
C9 Mo2 C12 58.7(2) . . . yes
C9 Mo2 C13 114.7(2) . . . yes
C9 Mo2 C14 140.5(2) . . . yes
C10 Mo2 C11 35.2(2) . . . yes
C10 Mo2 C12 59.4(2) . . . yes
C10 Mo2 C13 146.3(2) . . . yes
C10 Mo2 C14 111.6(2) . . . yes
C11 Mo2 C12 36.26(19) . . . yes
C11 Mo2 C13 129.6(2) . . . yes
C11 Mo2 C14 82.2(3) . . . yes
C12 Mo2 C13 94.7(2) . . . yes
C12 Mo2 C14 87.9(2) . . . yes
C13 Mo2 C14 86.4(3) . . . yes
P1 Cu1 N2 122.13(11) . . . yes
P1 Cu1 P2 110.03(5) . . 3_655 yes
P1 Cu1 N1 112.26(13) . . 5_555 yes
P2 Cu1 N2 108.89(12) 3_655 . . yes
N1 Cu1 N2 97.98(15) 5_555 . . yes
P2 Cu1 N1 103.58(11) 3_655 . 5_555 yes
Mo1 P1 Mo2 74.93(4) . . . yes
Mo1 P1 Cu1 144.23(6) . . . yes
Mo1 P1 P2 68.07(5) . . . yes
Mo2 P1 Cu1 140.46(7) . . . yes
Mo2 P1 P2 63.18(4) . . . yes
Cu1 P1 P2 125.22(6) . . . yes
Mo1 P2 Mo2 74.61(3) . . . yes
Mo1 P2 P1 62.71(5) . . . yes
Mo1 P2 Cu1 155.76(6) . . 3_655 yes
Mo2 P2 P1 67.60(4) . . . yes
Mo2 P2 Cu1 129.51(6) . . 3_655 yes
Cu1 P2 P1 124.00(7) 3_655 . . yes
C20 O6 C21 117.3(6) . . . yes
C22 O8 C23 116.6(5) . . . yes
C15 N1 C19 117.3(4) . . . yes
Cu1 N1 C15 124.7(3) 5_445 . . yes
Cu1 N1 C19 117.8(3) 5_445 . . yes
Cu1 N2 C27 119.7(4) . . . yes
Cu1 N2 C28 121.6(3) . . . yes
C27 N2 C28 118.1(4) . . . yes
Mo1 C1 C2 71.5(3) . . . yes
Mo1 C1 C5 72.5(3) . . . yes
C2 C1 C5 108.9(5) . . . no
Mo1 C2 C1 73.2(3) . . . yes
Mo1 C2 C3 71.0(3) . . . yes
C1 C2 C3 107.8(5) . . . no
Mo1 C3 C2 73.5(3) . . . yes
Mo1 C3 C4 72.9(3) . . . yes
C2 C3 C4 108.3(5) . . . no
Mo1 C4 C3 71.2(3) . . . yes
Mo1 C4 C5 73.3(3) . . . yes
C3 C4 C5 107.4(5) . . . no
Mo1 C5 C1 72.7(3) . . . yes
Mo1 C5 C4 71.0(3) . . . yes
C1 C5 C4 107.6(6) . . . no
Mo1 C6 O1 176.9(5) . . . yes
Mo1 C7 O2 173.7(5) . . . yes
Mo2 C8 C9 74.4(3) . . . yes
Mo2 C8 C12 70.9(3) . . . yes
C9 C8 C12 108.8(5) . . . no
Mo2 C9 C8 70.7(3) . . . yes
Mo2 C9 C10 71.7(3) . . . yes
C8 C9 C10 108.0(5) . . . no
Mo2 C10 C9 73.4(3) . . . yes
Mo2 C10 C11 70.2(3) . . . yes
C9 C10 C11 107.6(5) . . . no
Mo2 C11 C10 74.6(3) . . . yes
Mo2 C11 C12 71.6(3) . . . yes
C10 C11 C12 108.5(5) . . . no
Mo2 C12 C8 73.7(3) . . . yes
Mo2 C12 C11 72.1(3) . . . yes
C8 C12 C11 107.2(6) . . . no
Mo2 C13 O3 175.6(6) . . . yes
Mo2 C14 O4 176.6(5) . . . yes
N1 C15 C16 122.5(5) . . . yes
C15 C16 C17 118.5(6) . . . no
C15 C16 C20 118.3(5) . . . no
C17 C16 C20 123.2(5) . . . no
C16 C17 C18 119.2(5) . . . no
C17 C18 C19 119.0(6) . . . no
N1 C19 C18 123.6(5) . . . yes
O5 C20 O6 124.0(7) . . . yes
O5 C20 C16 124.7(6) . . . yes
O6 C20 C16 111.4(5) . . . yes
O6 C21 C22 106.8(6) . . . yes
O8 C22 C21 107.2(6) . . . yes
O7 C23 O8 123.0(5) . . . yes
O7 C23 C24 124.1(5) . . . yes
O8 C23 C24 112.9(4) . . . yes
C23 C24 C25 120.2(5) . . . no
C23 C24 C28 121.0(4) . . . no
C25 C24 C28 118.8(5) . . . no
C24 C25 C26 119.0(5) . . . no
C25 C26 C27 118.6(5) . . . no
N2 C27 C26 122.9(5) . . . yes
N2 C28 C24 122.6(4) . . . yes
Mo1 C1 H1 122.00 . . . no
C2 C1 H1 125.00 . . . 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 120.00 . . . no
C2 C3 H3 126.00 . . . no
C4 C3 H3 126.00 . . . no
Mo1 C4 H4 121.00 . . . no
C3 C4 H4 126.00 . . . no
C5 C4 H4 127.00 . . . no
Mo1 C5 H5 122.00 . . . no
C1 C5 H5 126.00 . . . no
C4 C5 H5 126.00 . . . no
Mo2 C8 H8 121.00 . . . no
C9 C8 H8 126.00 . . . no
C12 C8 H8 125.00 . . . no
Mo2 C9 H9 123.00 . . . no
C8 C9 H9 126.00 . . . no
C10 C9 H9 126.00 . . . no
Mo2 C10 H10 122.00 . . . no
C9 C10 H10 126.00 . . . no
C11 C10 H10 126.00 . . . no
Mo2 C11 H11 120.00 . . . no
C10 C11 H11 126.00 . . . no
C12 C11 H11 126.00 . . . no
Mo2 C12 H12 120.00 . . . no
C8 C12 H12 127.00 . . . no
C11 C12 H12 126.00 . . . no
N1 C15 H15 119.00 . . . no
C16 C15 H15 119.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 121.00 . . . no
N1 C19 H19 118.00 . . . no
C18 C19 H19 118.00 . . . no
O6 C21 H21A 110.00 . . . no
O6 C21 H21B 110.00 . . . no
C22 C21 H21A 110.00 . . . no
C22 C21 H21B 110.00 . . . no
H21A C21 H21B 109.00 . . . no
O8 C22 H22A 110.00 . . . no
O8 C22 H22B 110.00 . . . no
C21 C22 H22A 110.00 . . . no
C21 C22 H22B 110.00 . . . no
H22A C22 H22B 109.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 121.00 . . . no
C25 C26 H26 121.00 . . . no
C27 C26 H26 121.00 . . . no
N2 C27 H27 118.00 . . . no
C26 C27 H27 119.00 . . . no
N2 C28 H28 119.00 . . . no
C24 C28 H28 119.00 . . . no
Cl1 C67 Cl1 105.7(5) . . 2_554 yes
Cl1 C67 H67A 111.00 . . . no
Cl1 C67 H67B 111.00 . . . no
H67A C67 H67B 109.00 . . . no
Cl1 C67 H67A 111.00 2_554 . . no
Cl1 C67 H67B 111.00 2_554 . . no
F1 B1 F2 107.6(5) . . . yes
F1 B1 F3 109.6(5) . . . yes
F1 B1 F4 108.7(6) . . . yes
F2 B1 F3 112.9(6) . . . yes
F2 B1 F4 109.6(6) . . . yes
F3 B1 F4 108.4(6) . . . 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
P2 Mo1 P1 Mo2 66.72(4) . . . . no
C1 Mo1 P1 Mo2 -69.92(16) . . . . no
C2 Mo1 P1 Mo2 -72.0(3) . . . . no
C3 Mo1 P1 Mo2 -130.3(2) . . . . no
C4 Mo1 P1 Mo2 -131.17(14) . . . . no
C5 Mo1 P1 Mo2 -99.69(13) . . . . no
C6 Mo1 P1 Mo2 56.10(18) . . . . no
C7 Mo1 P1 Mo2 142.95(18) . . . . no
P2 Mo1 P1 Cu1 -120.31(11) . . . . no
C1 Mo1 P1 Cu1 103.06(18) . . . . no
C2 Mo1 P1 Cu1 101.0(3) . . . . no
C3 Mo1 P1 Cu1 42.7(2) . . . . no
C4 Mo1 P1 Cu1 41.81(17) . . . . no
C5 Mo1 P1 Cu1 73.29(16) . . . . no
C6 Mo1 P1 Cu1 -130.9(2) . . . . no
C7 Mo1 P1 Cu1 -44.1(2) . . . . no
C1 Mo1 P1 P2 -136.64(16) . . . . no
C2 Mo1 P1 P2 -138.7(3) . . . . no
C3 Mo1 P1 P2 163.0(2) . . . . no
C4 Mo1 P1 P2 162.12(14) . . . . no
C5 Mo1 P1 P2 -166.41(13) . . . . no
C6 Mo1 P1 P2 -10.61(19) . . . . no
C7 Mo1 P1 P2 76.23(19) . . . . no
C6 Mo1 C2 C3 109.5(3) . . . . no
C7 Mo1 C2 C3 26.7(4) . . . . no
C7 Mo1 C4 C5 154.9(4) . . . . no
C3 Mo1 C1 C2 -37.5(3) . . . . no
C4 Mo1 C1 C2 -79.9(4) . . . . no
P1 Mo1 C3 C2 114.3(3) . . . . no
C1 Mo1 C3 C2 37.2(3) . . . . no
C4 Mo1 C3 C2 115.7(5) . . . . no
C5 Mo1 C3 C2 78.1(3) . . . . no
C6 Mo1 C3 C2 -71.2(3) . . . . no
C7 Mo1 C3 C2 -156.6(4) . . . . no
P1 Mo1 C3 C4 -1.5(4) . . . . no
C1 Mo1 C3 C4 -78.5(4) . . . . no
C2 Mo1 C3 C4 -115.7(5) . . . . no
C5 Mo1 C3 C4 -37.7(3) . . . . no
C6 Mo1 C3 C4 173.1(3) . . . . no
C7 Mo1 C3 C4 87.7(3) . . . . no
C7 Mo1 P2 P1 -101.07(17) . . . . no
P1 Mo1 P2 Cu1 112.74(15) . . . 3_655 no
C1 Mo1 P2 Cu1 -177.5(3) . . . 3_655 no
P1 Mo1 C4 C3 179.1(3) . . . . no
P2 Mo1 C4 C3 -153.3(3) . . . . no
C1 Mo1 C4 C3 78.8(4) . . . . no
C2 Mo1 C4 C3 37.5(3) . . . . no
C5 Mo1 C4 C3 115.6(5) . . . . no
C6 Mo1 C4 C3 -9.4(4) . . . . no
C7 Mo1 C4 C3 -89.5(3) . . . . no
P1 Mo1 C4 C5 63.4(3) . . . . no
P2 Mo1 C4 C5 91.1(4) . . . . no
C1 Mo1 C4 C5 -36.8(4) . . . . no
C2 Mo1 C4 C5 -78.2(4) . . . . no
C3 Mo1 C4 C5 -115.6(5) . . . . no
C6 Mo1 C4 C5 -125.0(4) . . . . no
P1 Mo1 C1 C2 -177.8(3) . . . . no
P2 Mo1 C1 C2 134.4(3) . . . . no
C3 Mo1 C5 C4 38.0(3) . . . . no
P1 Mo1 P2 Mo2 -72.38(4) . . . . no
C1 Mo1 P2 Mo2 -2.6(2) . . . . no
C2 Mo1 P2 Mo2 52.7(3) . . . . no
C4 Mo1 P2 Mo2 -108.7(3) . . . . no
C5 Mo1 P2 Mo2 -52.95(19) . . . . no
C6 Mo1 P2 Mo2 98.19(16) . . . . no
C7 Mo1 P2 Mo2 -173.45(17) . . . . no
C1 Mo1 P2 P1 69.8(2) . . . . no
C2 Mo1 P2 P1 125.1(3) . . . . no
C4 Mo1 P2 P1 -36.3(3) . . . . no
C5 Mo1 P2 P1 19.43(19) . . . . no
C6 Mo1 P2 P1 170.57(17) . . . . no
C1 Mo1 C5 C4 116.3(6) . . . . no
C2 Mo1 C5 C4 79.6(4) . . . . no
C6 Mo1 C2 C1 -134.3(4) . . . . no
C2 Mo1 P2 Cu1 -122.2(3) . . . 3_655 no
C4 Mo1 P2 Cu1 76.5(3) . . . 3_655 no
C5 Mo1 P2 Cu1 132.2(2) . . . 3_655 no
C6 Mo1 P2 Cu1 -76.7(2) . . . 3_655 no
C7 Mo1 P2 Cu1 11.7(2) . . . 3_655 no
C5 Mo1 C2 C1 36.3(3) . . . . no
P1 Mo1 C5 C4 -120.2(3) . . . . no
C7 Mo1 C2 C1 142.9(4) . . . . no
P1 Mo1 C2 C3 -112.8(3) . . . . no
P2 Mo1 C2 C3 152.7(3) . . . . no
C1 Mo1 C2 C3 -116.2(5) . . . . no
C4 Mo1 C2 C3 -38.0(3) . . . . no
C5 Mo1 C2 C3 -79.9(4) . . . . no
P1 Mo1 C1 C5 -60.2(4) . . . . no
P2 Mo1 C1 C5 -108.0(4) . . . . no
C2 Mo1 C1 C5 117.6(6) . . . . no
C6 Mo1 C5 C4 95.2(4) . . . . no
C5 Mo1 C1 C2 -117.6(6) . . . . no
C6 Mo1 C1 C2 49.1(4) . . . . no
C7 Mo1 C1 C2 -60.5(5) . . . . no
P2 Mo1 C5 C4 -134.8(3) . . . . no
C3 Mo1 C2 C1 116.2(5) . . . . no
C4 Mo1 C2 C1 78.2(4) . . . . no
C3 Mo1 C1 C5 80.1(4) . . . . no
C4 Mo1 C1 C5 37.7(4) . . . . no
C6 Mo1 C1 C5 166.7(4) . . . . no
C7 Mo1 C1 C5 57.1(6) . . . . no
P2 Mo1 C2 C1 -91.1(4) . . . . no
C7 Mo1 C5 C1 -144.8(4) . . . . no
C7 Mo1 C5 C4 -28.5(4) . . . . no
P2 Mo1 C5 C1 108.9(4) . . . . no
C2 Mo1 C5 C1 -36.7(4) . . . . no
P1 Mo1 C2 C1 3.4(5) . . . . no
C6 Mo1 C5 C1 -21.1(6) . . . . no
C3 Mo1 C5 C1 -78.3(4) . . . . no
P1 Mo1 C5 C1 123.5(4) . . . . no
C4 Mo1 C5 C1 -116.3(6) . . . . no
C10 Mo2 P2 P1 -165.21(14) . . . . no
C10 Mo2 P1 Mo1 -50.61(19) . . . . no
C11 Mo2 P2 P1 163.3(2) . . . . no
C13 Mo2 P1 P2 -179.5(2) . . . . no
C11 Mo2 P1 Mo1 -108.7(4) . . . . no
C9 Mo2 P1 Mo1 1.10(18) . . . . no
C11 Mo2 P1 P2 -36.0(4) . . . . no
C14 Mo2 P1 P2 -90.47(19) . . . . no
C9 Mo2 P2 P1 -135.01(13) . . . . no
P2 Mo2 C10 C11 -120.0(3) . . . . no
C8 Mo2 C10 C11 79.8(4) . . . . no
C12 Mo2 P2 P1 162.5(3) . . . . no
C13 Mo2 P2 P1 0.6(2) . . . . no
C14 Mo2 P2 P1 83.12(19) . . . . no
C8 Mo2 P2 P1 -136.2(3) . . . . no
P1 Mo2 C10 C9 107.2(3) . . . . no
P2 Mo2 C10 C9 123.7(3) . . . . no
C8 Mo2 C10 C9 -36.5(3) . . . . no
C11 Mo2 C10 C9 -116.3(5) . . . . no
C12 Mo2 C10 C9 -78.1(3) . . . . no
C13 Mo2 C10 C9 -33.9(6) . . . . no
C14 Mo2 C10 C9 -151.9(3) . . . . no
P2 Mo2 C9 C10 -61.4(3) . . . . no
C8 Mo2 C9 C10 117.4(5) . . . . no
C11 Mo2 C9 C10 37.4(3) . . . . no
C12 Mo2 C9 C10 80.1(3) . . . . no
C13 Mo2 C9 C10 160.1(3) . . . . no
C14 Mo2 C9 C10 43.5(5) . . . . no
P1 Mo2 C8 C9 -93.7(4) . . . . no
P2 Mo2 C8 C9 1.9(5) . . . . no
C10 Mo2 C8 C9 36.6(3) . . . . no
P1 Mo2 P2 Mo1 66.37(5) . . . . no
C8 Mo2 P2 Mo1 -69.8(3) . . . . no
C9 Mo2 P2 Mo1 -68.65(13) . . . . no
C10 Mo2 P2 Mo1 -98.85(13) . . . . no
C11 Mo2 P2 Mo1 -130.32(19) . . . . no
C12 Mo2 P2 Mo1 -131.2(3) . . . . no
C13 Mo2 P2 Mo1 66.9(2) . . . . no
C14 Mo2 P2 Mo1 149.49(19) . . . . no
P2 Mo2 P1 Mo1 -72.70(5) . . . . no
C8 Mo2 P1 Mo1 56.0(3) . . . . no
C8 Mo2 C12 C11 -114.7(6) . . . . no
C9 Mo2 C12 C11 -78.0(4) . . . . no
C10 Mo2 C12 C11 -37.0(4) . . . . no
C13 Mo2 P1 Mo1 107.8(2) . . . . no
P1 Mo2 P2 Cu1 -116.36(9) . . . 3_655 no
C8 Mo2 P2 Cu1 107.5(3) . . . 3_655 no
C9 Mo2 P2 Cu1 108.63(14) . . . 3_655 no
C10 Mo2 P2 Cu1 78.43(14) . . . 3_655 no
C11 Mo2 P2 Cu1 47.0(2) . . . 3_655 no
C12 Mo2 P2 Cu1 46.1(3) . . . 3_655 no
C13 Mo2 P2 Cu1 -115.8(2) . . . 3_655 no
C14 Mo2 P2 Cu1 -33.2(2) . . . 3_655 no
C8 Mo2 P1 P2 128.7(3) . . . . no
C9 Mo2 P1 P2 73.80(19) . . . . no
C10 Mo2 P1 P2 22.1(2) . . . . no
P1 Mo2 C11 C12 -151.4(4) . . . . no
P2 Mo2 C11 C12 -179.2(4) . . . . no
C8 Mo2 C11 C12 37.9(4) . . . . no
C9 Mo2 C10 C11 116.3(5) . . . . no
C12 Mo2 C10 C11 38.2(3) . . . . no
C9 Mo2 C11 C12 78.9(4) . . . . no
C11 Mo2 C8 C9 78.0(4) . . . . no
C12 Mo2 C8 C9 116.8(5) . . . . no
C13 Mo2 C8 C9 -141.9(4) . . . . no
C14 Mo2 C8 C9 133.8(4) . . . . no
P1 Mo2 C8 C12 149.5(3) . . . . no
P2 Mo2 C8 C12 -114.9(4) . . . . no
C9 Mo2 C8 C12 -116.8(5) . . . . no
C10 Mo2 C8 C12 -80.2(4) . . . . no
C11 Mo2 C8 C12 -38.8(4) . . . . no
P1 Mo2 C10 C11 -136.6(3) . . . . no
C14 Mo2 C8 C12 17.0(5) . . . . no
P2 Mo2 C12 C11 1.3(6) . . . . no
C14 Mo2 C12 C8 -165.7(4) . . . . no
C13 Mo2 P1 Cu1 -65.8(2) . . . . no
C14 Mo2 P1 Mo1 -163.17(18) . . . . no
P2 Mo2 P1 Cu1 113.74(10) . . . . no
C8 Mo2 P1 Cu1 -117.6(3) . . . . no
C9 Mo2 P1 Cu1 -172.46(19) . . . . no
C10 Mo2 P1 Cu1 135.8(2) . . . . no
C11 Mo2 P1 Cu1 77.8(4) . . . . no
P2 Mo2 C9 C8 -178.8(3) . . . . no
C14 Mo2 P1 Cu1 23.3(2) . . . . no
C12 Mo2 C11 C10 -116.0(5) . . . . no
C13 Mo2 C11 C10 -134.5(4) . . . . no
C14 Mo2 C11 C10 146.9(3) . . . . no
C13 Mo2 C8 C12 101.2(4) . . . . no
C13 Mo2 C12 C8 -79.5(4) . . . . no
C11 Mo2 C12 C8 114.7(6) . . . . no
C10 Mo2 C9 C8 -117.4(5) . . . . no
C11 Mo2 C9 C8 -80.0(4) . . . . no
P2 Mo2 C12 C8 116.0(3) . . . . no
C10 Mo2 C11 C12 116.0(5) . . . . no
C13 Mo2 C11 C12 -18.5(6) . . . . no
C14 Mo2 C11 C12 -97.2(4) . . . . no
P1 Mo2 C9 C8 131.0(3) . . . . no
C14 Mo2 C10 C11 -35.6(4) . . . . no
C10 Mo2 C12 C8 77.6(4) . . . . no
P1 Mo2 C9 C10 -111.6(3) . . . . no
C9 Mo2 C12 C8 36.6(4) . . . . no
C12 Mo2 C9 C8 -37.3(3) . . . . no
C13 Mo2 C12 C11 165.8(4) . . . . no
C9 Mo2 C11 C10 -37.1(3) . . . . no
C13 Mo2 C10 C11 82.4(5) . . . . no
C8 Mo2 C11 C10 -78.1(4) . . . . no
C14 Mo2 C12 C11 79.7(4) . . . . no
C14 Mo2 C9 C8 -73.9(5) . . . . no
P2 Mo2 C11 C10 64.9(3) . . . . no
C13 Mo2 C9 C8 42.7(4) . . . . no
P1 Mo2 C11 C10 92.6(5) . . . . no
P1 Cu1 N1 C19 -176.1(3) 5_445 5_445 . . no
N1 Cu1 P1 P2 -105.11(13) 5_555 . . . no
P2 Cu1 P1 Mo1 111.07(9) 3_655 . . . no
P2 Cu1 P1 P2 9.68(10) 3_655 . . . no
N1 Cu1 P1 Mo2 165.61(12) 5_555 . . . no
N2 Cu1 P1 Mo1 -119.44(15) . . . . no
N2 Cu1 P2 Mo2 -126.42(12) 3_655 3_655 . . no
N2 Cu1 P1 P2 139.17(14) . . . . no
N2 Cu1 N1 C19 -46.5(4) 5_445 5_445 . . no
P1 Cu1 P2 P1 9.53(9) 3_655 3_655 . . no
P1 Cu1 N2 C27 68.4(4) . . . . no
P1 Cu1 P2 Mo1 -89.14(15) 3_655 3_655 . . no
P2 Cu1 P1 Mo2 -79.61(9) 3_655 . . . no
N2 Cu1 N1 C15 127.7(4) 5_445 5_445 . . no
P1 Cu1 P2 Mo2 97.27(7) 3_655 3_655 . . no
N2 Cu1 P2 Mo1 47.17(18) 3_655 3_655 . . no
N1 Cu1 P1 Mo1 -3.71(15) 5_555 . . . no
P1 Cu1 N1 C15 -1.9(4) 5_445 5_445 . . no
P1 Cu1 N2 C28 -121.1(3) . . . . no
N1 Cu1 N2 C28 116.2(3) 5_555 . . . no
P2 Cu1 N2 C27 -161.6(3) 3_655 . . . no
N1 Cu1 N2 C27 -54.3(4) 5_555 . . . no
N2 Cu1 P1 Mo2 49.88(15) . . . . no
N2 Cu1 P2 P1 145.85(12) 3_655 3_655 . . no
P2 Cu1 N2 C28 8.9(3) 3_655 . . . no
Cu1 P1 P2 Mo1 141.85(8) . . . . no
Mo2 P1 P2 Cu1 123.51(7) . . . 3_655 no
Mo1 P1 P2 Cu1 -152.83(7) . . . 3_655 no
Mo1 P1 P2 Mo2 83.66(3) . . . . no
Mo2 P1 P2 Mo1 -83.66(3) . . . . no
Cu1 P1 P2 Cu1 -10.98(12) . . . 3_655 no
Cu1 P1 P2 Mo2 -134.49(9) . . . . no
C21 O6 C20 O5 -5.6(9) . . . . no
C20 O6 C21 C22 -112.0(6) . . . . no
C21 O6 C20 C16 174.1(5) . . . . no
C22 O8 C23 C24 179.1(5) . . . . no
C22 O8 C23 O7 0.4(7) . . . . no
C23 O8 C22 C21 169.5(5) . . . . no
C19 N1 C15 C16 1.7(7) . . . . no
Cu1 N1 C15 C16 -172.5(4) 5_445 . . . no
C15 N1 C19 C18 -0.7(7) . . . . no
Cu1 N1 C19 C18 174.0(4) 5_445 . . . no
Cu1 N2 C28 C24 -170.7(3) . . . . no
C27 N2 C28 C24 -0.1(6) . . . . no
Cu1 N2 C27 C26 171.7(4) . . . . no
C28 N2 C27 C26 0.8(7) . . . . no
C5 C1 C2 Mo1 -63.3(4) . . . . no
C2 C1 C5 C4 -0.1(7) . . . . no
C2 C1 C5 Mo1 62.7(4) . . . . no
Mo1 C1 C5 C4 -62.8(4) . . . . no
Mo1 C1 C2 C3 63.0(4) . . . . no
C5 C1 C2 C3 -0.3(7) . . . . no
C1 C2 C3 Mo1 -64.5(4) . . . . no
C1 C2 C3 C4 0.6(6) . . . . no
Mo1 C2 C3 C4 65.1(4) . . . . no
Mo1 C3 C4 C5 64.8(4) . . . . no
C2 C3 C4 Mo1 -65.5(4) . . . . no
C2 C3 C4 C5 -0.7(6) . . . . no
C3 C4 C5 C1 0.5(6) . . . . no
C3 C4 C5 Mo1 -63.4(4) . . . . no
Mo1 C4 C5 C1 63.9(4) . . . . no
Mo2 C8 C9 C10 -62.4(4) . . . . no
C12 C8 C9 C10 0.6(6) . . . . no
C12 C8 C9 Mo2 63.0(4) . . . . no
C9 C8 C12 C11 -0.4(6) . . . . no
C9 C8 C12 Mo2 -65.2(4) . . . . no
Mo2 C8 C12 C11 64.8(4) . . . . no
C8 C9 C10 Mo2 61.8(4) . . . . no
Mo2 C9 C10 C11 -62.3(4) . . . . no
C8 C9 C10 C11 -0.5(6) . . . . no
C9 C10 C11 C12 0.3(6) . . . . no
Mo2 C10 C11 C12 -64.1(4) . . . . no
C9 C10 C11 Mo2 64.4(4) . . . . no
C10 C11 C12 C8 0.1(6) . . . . no
C10 C11 C12 Mo2 66.0(4) . . . . no
Mo2 C11 C12 C8 -65.9(4) . . . . no
N1 C15 C16 C20 177.7(5) . . . . no
N1 C15 C16 C17 -0.8(8) . . . . no
C17 C16 C20 O5 176.9(6) . . . . no
C15 C16 C20 O5 -1.5(9) . . . . no
C15 C16 C17 C18 -1.3(8) . . . . no
C17 C16 C20 O6 -2.7(8) . . . . no
C15 C16 C20 O6 178.9(5) . . . . no
C20 C16 C17 C18 -179.7(5) . . . . no
C16 C17 C18 C19 2.3(8) . . . . no
C17 C18 C19 N1 -1.4(8) . . . . no
O6 C21 C22 O8 173.3(5) . . . . no
O7 C23 C24 C28 -169.6(5) . . . . no
O8 C23 C24 C25 -167.0(5) . . . . no
O7 C23 C24 C25 11.7(8) . . . . no
O8 C23 C24 C28 11.8(7) . . . . no
C23 C24 C25 C26 -179.9(5) . . . . no
C28 C24 C25 C26 1.4(7) . . . . no
C25 C24 C28 N2 -1.0(7) . . . . no
C23 C24 C28 N2 -179.7(4) . . . . no
C24 C25 C26 C27 -0.7(8) . . . . no
C25 C26 C27 N2 -0.5(8) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Mo1 H9 3.4600 . . no
Mo2 H1 3.3900 . . no
Cl1 C11 3.551(7) . 8_444 no
Cl1 C3 3.541(7) . 3_655 no
Cl1 O6 3.328(7) . . no
Cl1 H11 3.0000 . 8_444 no
Cl1 H3 3.0000 . 3_655 no
P1 C14 2.983(7) . . no
P1 C13 2.684(6) . . no
P1 C7 3.232(6) . . no
P1 O3 3.389(4) . . no
P1 P2 3.7224(17) . 3_655 no
P1 C5 3.315(6) . . no
P2 O1 3.446(5) . . no
P2 P1 3.7224(17) . 3_655 no
P2 N2 3.541(4) . 3_655 no
P2 C28 3.650(5) . 3_655 no
P2 C6 2.740(6) . . no
P2 C7 3.000(6) . . no
P2 C10 3.411(5) . . no
P2 C14 3.013(7) . . no
P2 N1 3.436(4) . 7_545 no
P1 H5 3.1900 . . no
P2 H28 3.0800 . 3_655 no
F1 C27 3.351(6) . . no
F1 C67 3.344(8) . 7_555 no
F1 C17 3.258(6) . 7_555 no
F1 C67 3.344(8) . 8_555 no
F2 C5 3.057(7) . . no
F2 C15 3.178(7) . 5_555 no
F2 C4 3.350(7) . . no
F3 C20 3.162(7) . 5_555 no
F3 C18 3.245(6) . 7_555 no
F3 C16 3.324(6) . 5_555 no
F4 C25 3.360(7) . 2_655 no
F4 C2 3.328(8) . 6_655 no
F4 O1 3.050(6) . 6_655 no
F4 C26 3.286(7) . 2_655 no
F4 C6 3.368(8) . 6_655 no
F1 H67A 2.4100 . 7_555 no
F1 H27 2.7300 . . no
F1 H17 2.3600 . 7_555 no
F1 H67B 2.4100 . 8_555 no
F2 H5 2.3900 . . no
F2 H27 2.5900 . . no
F3 H9 2.7700 . 6_655 no
F3 H2 2.8100 . 6_655 no
F3 H22B 2.7900 . 5_555 no
F3 H18 2.5500 . 7_555 no
F4 H2 2.4400 . 6_655 no
F4 H26 2.6400 . 2_655 no
F4 H25 2.7900 . 2_655 no
O1 C25 3.054(6) . 5_545 no
O1 O8 3.115(5) . 3_655 no
O1 C10 3.315(7) . . no
O1 O7 3.171(5) . 5_545 no
O1 C21 3.417(8) . 3_655 no
O1 F4 3.050(6) . 6_645 no
O2 O4 2.832(6) . 3_655 no
O3 C26 3.376(7) . 2_655 no
O3 C25 3.266(7) . 2_655 no
O3 C24 3.107(7) . 2_655 no
O3 C27 3.313(7) . 2_655 no
O3 C28 3.035(5) . 2_655 no
O3 N2 3.164(6) . 2_655 no
O4 C7 3.359(7) . 3_655 no
O4 O2 2.832(6) . 3_655 no
O5 C4 3.324(7) . 5_445 no
O6 Cl1 3.328(7) . . no
O7 O1 3.171(5) . 5_455 no
O7 C19 3.334(7) . 3_555 no
O7 C1 3.268(7) . 2_655 no
O8 O1 3.115(5) . 3_655 no
O1 H10 2.7600 . . no
O1 H25 2.3700 . 5_545 no
O1 H28 2.8700 . 3_655 no
O1 H21A 2.6600 . 3_655 no
O4 H12 2.6300 . 2_655 no
O5 H15 2.5500 . . no
O5 H4 2.4200 . 5_445 no
O5 H21B 2.2600 . . no
O6 H17 2.4400 . . no
O7 H25 2.6100 . . no
O7 H22B 2.7600 . . no
O7 H22A 2.5200 . . no
O7 H10 2.6800 . 5_455 no
O7 H19 2.5000 . 3_555 no
O8 H28 2.4000 . . no
N1 C27 3.421(7) . 5_445 no
N1 P2 3.436(4) . 7_545 no
N1 N2 3.096(6) . 5_445 no
N2 C19 3.318(6) . 5_555 no
N2 O3 3.164(6) . 2_655 no
N2 N1 3.096(6) . 5_555 no
N2 P2 3.541(4) . 3_655 no
C1 C23 3.501(8) . 2_655 no
C1 O7 3.268(7) . 2_655 no
C1 Mo2 3.643(7) . . no
C1 C13 3.406(10) . . no
C1 C9 3.592(8) . . no
C1 C6 3.543(8) . . no
C1 C3 2.279(8) . . no
C1 C4 2.287(8) . . no
C2 C5 2.293(9) . . no
C2 C6 2.927(8) . . no
C2 F4 3.328(8) . 6_645 no
C2 C4 2.295(8) . . no
C3 C7 2.938(8) . . no
C3 Cl1 3.541(7) . 3_655 no
C3 C11 3.414(8) . 6_655 no
C3 C1 2.279(8) . . no
C3 C6 3.214(7) . . no
C3 C10 3.531(7) . 6_655 no
C3 C5 2.298(9) . . no
C4 C10 3.341(7) . 6_655 no
C4 O5 3.324(7) . 5_555 no
C4 C7 2.938(8) . . no
C4 C2 2.295(8) . . no
C4 C9 3.401(7) . 6_655 no
C4 F2 3.350(7) . . no
C4 C1 2.287(8) . . no
C5 C13 3.430(10) . . no
C5 Mo2 4.036(5) . . no
C5 P1 3.315(6) . . no
C5 F2 3.057(7) . . no
C5 C2 2.293(9) . . no
C5 C3 2.298(9) . . no
C5 C10 3.576(8) . 6_655 no
C6 F4 3.368(8) . 6_645 no
C6 C2 2.927(8) . . no
C6 P2 2.740(6) . . no
C6 C10 3.241(7) . . no
C6 C7 2.723(8) . . no
C6 C3 3.214(7) . . no
C6 Mo2 3.499(5) . . no
C6 C9 3.181(8) . . no
C6 C1 3.543(8) . . no
C7 C3 2.938(8) . . no
C7 C4 2.938(8) . . no
C7 O4 3.359(7) . 3_655 no
C7 C6 2.723(8) . . no
C7 P2 3.000(6) . . no
C7 P1 3.232(6) . . no
C8 C13 3.006(9) . . no
C8 C10 2.295(8) . . no
C8 C11 2.287(8) . . no
C9 C6 3.181(8) . . no
C9 C12 2.296(9) . . no
C9 C1 3.592(8) . . no
C9 C11 2.288(8) . . no
C9 C4 3.401(7) . 6_645 no
C9 Mo1 3.682(5) . . no
C10 C6 3.241(7) . . no
C10 C12 2.308(9) . . no
C10 C4 3.341(7) . 6_645 no
C10 C3 3.531(7) . 6_645 no
C10 C5 3.576(8) . 6_645 no
C10 O1 3.315(7) . . no
C10 Mo1 4.073(5) . . no
C10 C8 2.295(8) . . no
C10 P2 3.411(5) . . no
C11 Cl1 3.551(7) . 8_545 no
C11 C14 2.832(9) . . no
C11 C8 2.287(8) . . no
C11 C3 3.414(8) . 6_645 no
C11 C19 3.549(7) . 7_545 no
C11 C9 2.288(8) . . no
C12 C13 3.158(8) . . no
C12 C9 2.296(9) . . no
C12 C14 2.983(8) . . no
C12 C10 2.308(9) . . no
C13 Mo1 3.669(7) . . no
C13 C12 3.158(8) . . no
C13 C5 3.430(10) . . no
C13 C14 2.720(9) . . no
C13 P1 2.684(6) . . no
C13 C1 3.406(10) . . no
C13 C8 3.006(9) . . no
C14 C13 2.720(9) . . no
C14 C12 2.983(8) . . no
C14 P2 3.013(7) . . no
C14 P1 2.983(7) . . no
C14 C11 2.832(9) . . no
C15 F2 3.178(7) . 5_445 no
C16 F3 3.324(6) . 5_445 no
C17 F1 3.258(6) . 7_555 no
C18 F3 3.245(6) . 7_555 no
C19 O7 3.334(7) . 3_555 no
C19 C11 3.549(7) . 7_545 no
C19 C27 3.577(8) . 5_445 no
C20 F3 3.162(7) . 5_445 no
C21 O1 3.417(8) . 3_655 no
C23 C1 3.501(8) . 2_655 no
C24 O3 3.107(7) . 2_655 no
C25 O1 3.054(6) . 5_455 no
C25 F4 3.360(7) . 2_655 no
C25 O3 3.266(7) . 2_655 no
C26 F4 3.286(7) . 2_655 no
C26 O3 3.376(7) . 2_655 no
C27 F1 3.351(6) . . no
C27 O3 3.313(7) . 2_655 no
C27 C19 3.577(8) . 5_555 no
C28 O3 3.035(5) . 2_655 no
C67 F1 3.344(8) . 7_555 no
C67 F1 3.344(8) . 8_454 no
C1 H5 2.0900 . . no
C1 H2 2.1000 . . no
C2 H3 2.0900 . . no
C2 H1 2.1000 . . no
C3 H2 2.0900 . . no
C3 H4 2.1100 . . no
C4 H3 2.1100 . . no
C4 H5 2.1100 . . no
C5 H1 2.0900 . . no
C5 H4 2.1200 . . no
C6 H10 2.9400 . . no
C6 H28 3.0400 . 3_655 no
C6 H9 2.8200 . . no
C6 H21A 2.9500 . 3_655 no
C6 H2 2.9100 . . no
C7 H15 3.0200 . 5_555 no
C7 H4 2.9800 . . no
C7 H3 2.9700 . . no
C8 H12 2.1000 . . no
C8 H9 2.1000 . . no
C9 H10 2.1100 . . no
C9 H8 2.1000 . . no
C10 H9 2.1100 . . no
C10 H11 2.0900 . . no
C11 H12 2.1200 . . no
C11 H10 2.1000 . . no
C12 H11 2.1100 . . no
C12 H8 2.0900 . . no
C13 H5 3.0800 . . no
C13 H1 3.0300 . . no
C13 H8 3.0100 . . no
C14 H12 3.0700 . . no
C14 H11 2.8000 . . no
C18 H11 3.0700 . 7_545 no
C19 H11 2.9600 . 7_545 no
C23 H1 2.9100 . 2_655 no
C25 H5 3.0700 . 2_655 no
H1 C13 3.0300 . . no
H1 C23 2.9100 . 2_655 no
H1 Mo2 3.3900 . . no
H2 F4 2.4400 . 6_645 no
H2 F3 2.8100 . 6_645 no
H3 Cl1 3.0000 . 3_655 no
H4 O5 2.4200 . 5_555 no
H4 H15 2.5600 . 5_555 no
H5 F2 2.3900 . . no
H5 C13 3.0800 . . no
H5 C25 3.0700 . 2_655 no
H9 F3 2.7700 . 6_645 no
H9 Mo1 3.4600 . . no
H9 C6 2.8200 . . no
H10 O7 2.6800 . 5_545 no
H10 C6 2.9400 . . no
H10 O1 2.7600 . . no
H11 C19 2.9600 . 7_545 no
H11 Cl1 3.0000 . 8_545 no
H11 C18 3.0700 . 7_545 no
H12 O4 2.6300 . 2_655 no
H15 O5 2.5500 . . no
H15 H4 2.5600 . 5_445 no
H15 C7 3.0200 . 5_445 no
H17 F1 2.3600 . 7_555 no
H17 O6 2.4400 . . no
H18 H22B 2.4600 . 3_555 no
H18 F3 2.5500 . 7_555 no
H19 O7 2.5000 . 3_555 no
H21A C6 2.9500 . 3_655 no
H21A O1 2.6600 . 3_655 no
H21B O5 2.2600 . . no
H22A O7 2.5200 . . no
H22B F3 2.7900 . 5_445 no
H22B O7 2.7600 . . no
H22B H18 2.4600 . 3_555 no
H25 O7 2.6100 . . no
H25 O1 2.3700 . 5_455 no
H25 F4 2.7900 . 2_655 no
H26 F4 2.6400 . 2_655 no
H27 F1 2.7300 . . no
H27 F2 2.5900 . . no
H28 C6 3.0400 . 3_655 no
H28 O1 2.8700 . 3_655 no
H28 O8 2.4000 . . no
H28 P2 3.0800 . 3_655 no
H67A F1 2.4100 . 7_555 no
H67B F1 2.4100 . 8_454 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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C2 H2 F4 0.9300 2.4400 3.328(8) 159.00 6_645 yes
C4 H4 O5 0.9300 2.4200 3.324(7) 165.00 5_555 yes
C5 H5 F2 0.9300 2.3900 3.057(7) 128.00 . yes
C17 H17 F1 0.9300 2.3600 3.258(6) 163.00 7_555 yes
C18 H18 F3 0.9300 2.5500 3.245(6) 132.00 7_555 yes
C19 H19 O7 0.9300 2.5000 3.334(7) 150.00 3_555 yes
C21 H21B O5 0.9700 2.2600 2.693(8) 106.00 . yes
C25 H25 O1 0.9300 2.3700 3.054(6) 130.00 5_455 yes
C28 H28 O8 0.9300 2.4000 2.734(6) 101.00 . yes
C67 H67A F1 0.9700 2.4100 3.344(8) 162.00 7_555 yes
C67 H67B F1 0.9700 2.4100 3.344(8) 162.00 8_454 yes



#===END
