#------------------------------------------------------------------------------
#$Date: 2019-11-23 17:49:54 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/48/7124860.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7124860
loop_
_publ_author_name
'Elsayed Moussa, M.'
'Attenberger, B.'
'Peresypkina, E. V.'
'Fleischmann, M.'
'Balázs, G'
'Scheer, M.'
_publ_section_title
;
 Facile synthesis of one-dimensional organometallic-organic hybrid
 polymers based on a diphosphorus complex and flexible bipyridyl linkers.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10004
_journal_page_last               10007
_journal_paper_doi               10.1039/c6cc05224j
_journal_volume                  52
_journal_year                    2016
_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            'C28.1 H22.2 B Cl0.2 Cu F4 Mo2 N2 O8 P2'
_chemical_formula_weight         927.14
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-21 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                107.454(2)
_cell_angle_beta                 109.734(2)
_cell_angle_gamma                92.922(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0510(3)
_cell_length_b                   12.9411(3)
_cell_length_c                   14.5125(4)
_cell_measurement_reflns_used    22254
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.6240
_cell_measurement_theta_min      3.4410
_cell_volume                     1836.64(9)
_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_collection
;
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_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41379
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.09
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    7.735
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_T_min  0.322
_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_crystal_colour            red
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic plate'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2619
_exptl_crystal_size_mid          0.1259
_exptl_crystal_size_min          0.0892
_refine_diff_density_max         1.801
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         7184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1518P)²+0.4556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1932
_reflns_number_gt                6020
_reflns_number_total             7184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc05224j2.cif
_cod_data_source_block           a
_cod_original_cell_volume        1836.64(8)
_cod_original_formula_sum        'C28.10 H22.20 B Cl0.20 Cu F4 Mo2 N2 O8 P2'
_cod_database_code               7124860
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
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 .
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'
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
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
