#------------------------------------------------------------------------------
#$Date: 2019-11-23 17:49:54 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/48/7124859.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_7124859
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
'(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            'C28.2 H25.9 B Cl0.4 Cu F4 Mo2 N2.5 O4 P2'
_chemical_formula_weight         882.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-06-21 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                112.581(4)
_cell_angle_beta                 95.502(3)
_cell_angle_gamma                112.579(4)
_cell_formula_units_Z            2
_cell_length_a                   12.1500(5)
_cell_length_b                   12.9837(5)
_cell_length_c                   13.0995(5)
_cell_measurement_reflns_used    7670
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.1570
_cell_measurement_theta_min      4.0620
_cell_volume                     1688.53(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_environment      N2
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10091
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.095
_diffrn_reflns_theta_min         3.813
_diffrn_source                   'seales tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.457
_exptl_absorpt_correction_T_max  0.360
_exptl_absorpt_correction_T_min  0.149
_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.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       prism
_exptl_crystal_F_000             871
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.231
_refine_diff_density_max         1.727
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0664
_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)+(0.1388P)²+1.9433P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5960
_reflns_number_total             6493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc05224j2.cif
_cod_data_source_block           abs
_cod_original_cell_volume        1688.53(13)
_cod_original_formula_sum
'C28.20 H25.90 B Cl0.40 Cu F4 Mo2 N2.50 O4 P2'
_cod_database_code               7124859
_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.
;
_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
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_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
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
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_
_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 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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_
_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
