#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:07:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180026 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/20/7032072.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_7032072
loop_
_publ_author_name
'Höhne, Dominik'
'Herdtweck, Eberhardt'
'Pöthig, Alexander'
'Kühn, Fritz E'
_publ_section_title
;
 Loop shaped dicarboxylate-bridged dimolybdenum(ii) bisphosphine compounds
 - a rational synthesis.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15367
_journal_page_last               15374
_journal_paper_doi               10.1039/c4dt01560f
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C72 H74 Mo4 N6 O8 P4, 4(B F4), 4(C3 H5 N)'
_chemical_formula_sum            'C84 H94 B4 F16 Mo4 N10 O8 P4'
_chemical_formula_weight         2226.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 116.427(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.183(2)
_cell_length_b                   15.535(2)
_cell_length_c                   18.873(2)
_cell_measurement_reflns_used    9487
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      1.25
_cell_volume                     4774.0(10)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2010)'
_computing_publication_material  'PLATON (Spek, 2010)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8821
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0657P)²+5.8818P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                8337
_reflns_number_total             8821
_reflns_threshold_expression     i>2σ(i)
_cod_data_source_file            c4dt01560f2.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
'Adding full bibliography for 7032072--7032073.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7032072
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo Uani 0.13951(2) -0.02427(2) 0.19088(2) 1.000 0.0173(1) d .
Mo2 Mo Uani 0.20284(2) 0.00513(2) 0.12119(2) 1.000 0.0176(1) d .
P1 P Uani 0.22418(6) 0.06778(6) 0.31219(6) 1.000 0.0212(3) d .
P2 P Uani 0.30697(6) 0.11067(6) 0.21762(6) 1.000 0.0219(3) d .
O1 O Uani 0.11793(15) 0.10125(16) 0.05990(15) 1.000 0.0216(8) d .
O2 O Uani 0.05260(15) 0.07077(16) 0.13175(15) 1.000 0.0205(7) d .
O3 O Uani 0.12721(15) -0.08063(16) 0.03142(15) 1.000 0.0214(8) d .
O4 O Uani 0.06141(15) -0.11098(16) 0.10378(15) 1.000 0.0200(8) d .
N1 N Uani 0.2105(2) -0.1294(2) 0.26192(19) 1.000 0.0234(10) d .
F1 F Uani 0.40094(19) 0.2192(3) 0.0197(2) 1.000 0.0705(13) d .
N2 N Uani 0.29686(18) -0.0917(2) 0.1631(2) 1.000 0.0229(9) d .
F2 F Uani 0.5070(2) 0.3132(3) 0.0774(2) 1.000 0.0757(14) d .
N3 N Uani 0.3095(2) 0.1035(2) 0.30776(19) 1.000 0.0238(10) d .
F3 F Uani 0.43700(18) 0.3045(2) -0.05705(19) 1.000 0.0566(10) d .
F4 F Uani 0.52089(19) 0.1952(2) 0.0145(2) 1.000 0.0587(11) d .
C1 C Uani 0.0581(2) 0.1121(2) 0.0762(2) 1.000 0.0205(10) d .
C2 C Uani -0.0102(2) 0.1736(2) 0.0257(2) 1.000 0.0213(10) d .
C3 C Uani 0.0207(3) 0.2581(3) 0.0046(3) 1.000 0.0291(11) d .
C4 C Uani 0.0112(3) 0.3018(3) 0.0728(3) 1.000 0.0452(16) d .
C5 C Uani -0.0449(3) 0.2278(3) 0.0729(3) 1.000 0.0331(12) d .
C6 C Uani 0.2886(2) 0.2229(3) 0.1881(3) 1.000 0.0275(11) d .
C7 C Uani 0.2665(3) 0.2450(3) 0.1102(3) 1.000 0.0452(17) d .
C8 C Uani 0.2485(4) 0.3300(3) 0.0856(3) 1.000 0.0500(18) d .
C9 C Uani 0.2498(3) 0.3924(3) 0.1373(3) 1.000 0.0454(16) d .
C10 C Uani 0.2701(4) 0.3713(3) 0.2138(3) 1.000 0.0475(18) d .
C11 C Uani 0.2919(3) 0.2869(3) 0.2406(3) 1.000 0.0397(16) d .
C12 C Uani 0.4125(2) 0.0874(3) 0.2361(2) 1.000 0.0262(11) d .
C13 C Uani 0.4460(3) 0.1260(3) 0.1906(3) 1.000 0.0321(12) d .
C14 C Uani 0.5230(3) 0.1001(3) 0.1999(3) 1.000 0.0391(16) d .
C15 C Uani 0.5663(3) 0.0370(3) 0.2534(3) 1.000 0.0408(16) d .
C16 C Uani 0.5325(3) -0.0024(3) 0.2980(3) 1.000 0.0408(17) d .
C17 C Uani 0.4561(3) 0.0227(3) 0.2898(3) 1.000 0.0339(14) d .
C18 C Uani 0.1743(2) 0.1595(3) 0.3315(2) 1.000 0.0247(12) d .
C19 C Uani 0.0893(3) 0.1663(3) 0.2966(3) 1.000 0.0324(12) d .
C20 C Uani 0.0508(3) 0.2346(3) 0.3157(3) 1.000 0.0367(16) d .
C21 C Uani 0.0974(3) 0.2962(3) 0.3678(3) 1.000 0.0355(14) d .
C22 C Uani 0.1827(3) 0.2915(3) 0.4023(3) 1.000 0.0371(16) d .
C23 C Uani 0.2212(3) 0.2231(3) 0.3852(3) 1.000 0.0315(12) d .
C24 C Uani 0.2644(3) 0.0083(3) 0.4049(3) 1.000 0.0265(12) d .
C25 C Uani 0.2093(3) -0.0104(3) 0.4373(3) 1.000 0.0335(14) d .
C26 C Uani 0.2353(4) -0.0633(3) 0.5028(3) 1.000 0.0462(19) d .
C27 C Uani 0.3137(4) -0.0956(3) 0.5374(3) 1.000 0.0502(18) d .
C28 C Uani 0.3677(4) -0.0772(4) 0.5063(3) 1.000 0.0523(17) d .
C29 C Uani 0.3433(3) -0.0252(3) 0.4394(3) 1.000 0.0377(16) d .
C30 C Uani 0.3460(2) -0.1437(3) 0.1822(3) 1.000 0.0297(12) d .
C31 C Uani 0.4101(3) -0.2095(3) 0.2056(3) 1.000 0.0429(17) d .
C32 C Uani 0.4564(4) -0.2046(4) 0.1559(4) 1.000 0.066(2) d .
C33 C Uani 0.2464(2) -0.1840(3) 0.3033(2) 1.000 0.0266(12) d .
C34 C Uani 0.2928(3) -0.2526(3) 0.3575(3) 1.000 0.0438(16) d .
C35 C Uani 0.2494(4) -0.2833(3) 0.4064(3) 1.000 0.059(2) d .
C36 C Uani 0.0711(2) -0.1191(2) 0.0416(2) 1.000 0.0201(10) d .
F5 F Uani 0.1342(2) 0.5855(2) 0.1092(2) 1.000 0.0653(11) d .
F6 F Uani 0.2497(2) 0.5950(3) 0.2184(3) 1.000 0.1108(18) d .
F7 F Uani 0.14514(17) 0.67855(18) 0.20566(18) 1.000 0.0476(9) d .
F8 F Uani 0.2082(4) 0.7057(3) 0.1299(4) 1.000 0.116(3) d .
B1 B Uani 0.4668(3) 0.2581(5) 0.0143(4) 1.000 0.0478(19) d .
B2 B Uani 0.1865(4) 0.6428(4) 0.1667(4) 1.000 0.049(2) d .
N4 N Uani 0.2783(3) 0.4706(2) 0.5316(2) 1.000 0.0361(12) d .
C37 C Uani 0.3327(3) 0.4782(3) 0.5164(3) 1.000 0.0387(16) d .
C38 C Uani 0.4004(4) 0.4872(4) 0.4946(4) 1.000 0.052(2) d .
C39 C Uani 0.3740(4) 0.4673(5) 0.4092(4) 1.000 0.067(3) d .
N5 N Uani -0.0504(3) 0.4406(3) 0.2355(3) 1.000 0.0436(16) d .
C40 C Uani 0.0088(3) 0.4522(3) 0.2325(3) 1.000 0.0425(17) d .
C41 C Uani 0.0901(4) 0.4690(5) 0.2377(5) 1.000 0.075(3) d .
C42 C Uani 0.1408(5) 0.5181(4) 0.3153(5) 1.000 0.079(3) d .
H3 H Uiso 0.35370 0.11780 0.35080 1.000 0.0290 c RU
H31 H Uiso 0.07810 0.25520 0.01210 1.000 0.0350 c RU
H32 H Uiso -0.01630 0.28120 -0.04830 1.000 0.0350 c RU
H41 H Uiso -0.01680 0.35830 0.05860 1.000 0.0540 c RU
H42 H Uiso 0.06310 0.30600 0.12220 1.000 0.0540 c RU
H51 H Uiso -0.10430 0.24060 0.04340 1.000 0.0390 c RU
H52 H Uiso -0.03130 0.20470 0.12620 1.000 0.0390 c RU
H71 H Uiso 0.26360 0.20190 0.07340 1.000 0.0540 c RU
H81 H Uiso 0.23520 0.34480 0.03240 1.000 0.0600 c RU
H91 H Uiso 0.23670 0.45030 0.11990 1.000 0.0540 c RU
H101 H Uiso 0.26950 0.41430 0.24930 1.000 0.0570 c RU
H111 H Uiso 0.30900 0.27350 0.29470 1.000 0.0480 c RU
H131 H Uiso 0.41660 0.16960 0.15340 1.000 0.0380 c RU
H141 H Uiso 0.54610 0.12640 0.16900 1.000 0.0470 c RU
H151 H Uiso 0.61920 0.02050 0.25970 1.000 0.0490 c RU
H161 H Uiso 0.56180 -0.04680 0.33420 1.000 0.0490 c RU
H171 H Uiso 0.43330 -0.00410 0.32080 1.000 0.0410 c RU
H191 H Uiso 0.05680 0.12420 0.25930 1.000 0.0390 c RU
H201 H Uiso -0.00740 0.23790 0.29240 1.000 0.0440 c RU
H211 H Uiso 0.07140 0.34260 0.38070 1.000 0.0430 c RU
H221 H Uiso 0.21470 0.33530 0.43760 1.000 0.0450 c RU
H231 H Uiso 0.27940 0.21940 0.41000 1.000 0.0380 c RU
H251 H Uiso 0.15550 0.01310 0.41440 1.000 0.0410 c RU
H261 H Uiso 0.19840 -0.07750 0.52420 1.000 0.0560 c RU
H271 H Uiso 0.33090 -0.13080 0.58310 1.000 0.0600 c RU
H281 H Uiso 0.42180 -0.10010 0.53060 1.000 0.0620 c RU
H291 H Uiso 0.38020 -0.01290 0.41760 1.000 0.0450 c RU
H311 H Uiso 0.38480 -0.26720 0.19950 1.000 0.0520 c RU
H312 H Uiso 0.44900 -0.20170 0.26210 1.000 0.0520 c RU
H321 H Uiso 0.41740 -0.20640 0.09970 1.000 0.0980 c RU
H322 H Uiso 0.49430 -0.25350 0.16860 1.000 0.0980 c RU
H323 H Uiso 0.48770 -0.15070 0.16740 1.000 0.0980 c RU
H341 H Uiso 0.34830 -0.23140 0.39350 1.000 0.0520 c RU
H342 H Uiso 0.29890 -0.30160 0.32700 1.000 0.0520 c RU
H351 H Uiso 0.19510 -0.30630 0.37090 1.000 0.0880 c RU
H352 H Uiso 0.24300 -0.23480 0.43640 1.000 0.0880 c RU
H353 H Uiso 0.28220 -0.32850 0.44310 1.000 0.0880 c RU
H381 H Uiso 0.44550 0.44780 0.52750 1.000 0.0620 c RU
H382 H Uiso 0.42180 0.54680 0.50570 1.000 0.0620 c RU
H391 H Uiso 0.42250 0.45800 0.40030 1.000 0.1000 c RU
H392 H Uiso 0.34210 0.51570 0.37670 1.000 0.1000 c RU
H393 H Uiso 0.34000 0.41530 0.39450 1.000 0.1000 c RU
H411 H Uiso 0.08510 0.50390 0.19180 1.000 0.0900 c RU
H412 H Uiso 0.11750 0.41410 0.23730 1.000 0.0900 c RU
H421 H Uiso 0.14030 0.48600 0.35980 1.000 0.1190 c RU
H422 H Uiso 0.11680 0.57520 0.31250 1.000 0.1190 c RU
H423 H Uiso 0.19750 0.52420 0.32300 1.000 0.1190 c RU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mo1 P1 99.00(3) . yes
Mo2 Mo1 O2 90.39(8) . yes
Mo2 Mo1 O4 90.98(8) . yes
Mo2 Mo1 N1 101.97(10) . yes
P1 Mo1 O2 95.40(7) . yes
P1 Mo1 O4 169.71(8) . yes
P1 Mo1 N1 84.89(9) . yes
O2 Mo1 O4 87.03(10) . yes
O2 Mo1 N1 167.45(13) . yes
O4 Mo1 N1 90.57(11) . yes
Mo1 Mo2 P2 97.45(3) . yes
Mo1 Mo2 O1 91.46(8) . yes
Mo1 Mo2 O3 91.26(8) . yes
Mo1 Mo2 N2 100.46(9) . yes
P2 Mo2 O1 93.82(8) . yes
P2 Mo2 O3 171.21(9) . yes
P2 Mo2 N2 88.34(9) . yes
O1 Mo2 O3 87.12(10) . yes
O1 Mo2 N2 167.52(12) . yes
O3 Mo2 N2 88.91(12) . yes
Mo1 P1 N3 109.95(12) . yes
Mo1 P1 C18 117.71(13) . yes
Mo1 P1 C24 113.69(16) . yes
N3 P1 C18 107.79(18) . yes
N3 P1 C24 103.3(2) . yes
C18 P1 C24 103.2(2) . yes
Mo2 P2 N3 110.83(13) . yes
Mo2 P2 C6 114.91(16) . yes
Mo2 P2 C12 113.06(14) . yes
N3 P2 C6 107.0(2) . yes
N3 P2 C12 103.87(18) . yes
C6 P2 C12 106.4(2) . yes
Mo2 O1 C1 117.6(2) . yes
Mo1 O2 C1 118.7(3) . yes
Mo2 O3 C36 117.1(2) . yes
Mo1 O4 C36 117.5(2) . yes
Mo1 N1 C33 175.5(3) . yes
Mo2 N2 C30 177.2(4) . yes
P1 N3 P2 117.4(2) . yes
O1 C1 O2 121.6(3) . yes
O1 C1 C2 118.8(3) . yes
O2 C1 C2 119.5(3) . yes
C1 C2 C3 113.9(4) . no
C1 C2 C5 114.2(3) . no
C1 C2 C36 105.2(3) 3_555 no
C3 C2 C5 88.5(3) . no
C3 C2 C36 118.1(3) 3_555 no
C5 C2 C36 116.9(4) 3_555 no
C2 C3 C4 88.3(4) . no
P1 N3 H3 121.00 . no
P2 N3 H3 121.00 . no
C3 C4 C5 89.6(4) . no
C2 C5 C4 88.0(4) . no
P2 C6 C7 119.4(4) . yes
C7 C6 C11 118.8(4) . no
P2 C6 C11 121.7(4) . yes
C6 C7 C8 120.3(5) . no
C7 C8 C9 120.6(5) . no
C8 C9 C10 119.8(4) . no
C9 C10 C11 120.6(5) . no
C6 C11 C10 119.9(5) . no
C13 C12 C17 119.7(4) . no
P2 C12 C17 119.3(4) . yes
P2 C12 C13 120.6(3) . yes
C12 C13 C14 119.4(4) . no
C13 C14 C15 120.9(5) . no
C14 C15 C16 119.8(5) . no
C15 C16 C17 120.1(5) . no
C12 C17 C16 120.1(5) . no
P1 C18 C19 121.1(3) . yes
C19 C18 C23 118.7(4) . no
P1 C18 C23 120.2(3) . yes
C18 C19 C20 120.9(5) . no
C19 C20 C21 119.7(5) . no
C20 C21 C22 120.4(5) . no
C21 C22 C23 120.3(5) . no
C18 C23 C22 120.1(5) . no
C25 C24 C29 120.2(5) . no
P1 C24 C29 122.1(4) . yes
P1 C24 C25 117.4(4) . yes
C24 C25 C26 118.8(6) . no
C25 C26 C27 120.9(6) . no
C26 C27 C28 120.5(5) . no
C27 C28 C29 120.4(6) . no
C24 C29 C28 119.2(6) . no
N2 C30 C31 178.6(5) . yes
C30 C31 C32 111.4(4) . no
N1 C33 C34 178.9(4) . yes
C33 C34 C35 111.0(5) . no
O4 C36 C2 118.7(3) 3_555 yes
O3 C36 O4 123.1(3) . yes
O3 C36 C2 118.2(3) 3_555 yes
C2 C3 H31 114.00 . no
C2 C3 H32 114.00 . no
C4 C3 H31 114.00 . no
C4 C3 H32 114.00 . no
H31 C3 H32 111.00 . no
C3 C4 H41 114.00 . no
C3 C4 H42 114.00 . no
C5 C4 H41 114.00 . no
C5 C4 H42 114.00 . no
H41 C4 H42 111.00 . no
C2 C5 H51 114.00 . no
C2 C5 H52 114.00 . no
C4 C5 H51 114.00 . no
C4 C5 H52 114.00 . no
H51 C5 H52 111.00 . no
C6 C7 H71 120.00 . no
C8 C7 H71 120.00 . no
C7 C8 H81 120.00 . no
C9 C8 H81 120.00 . no
C8 C9 H91 120.00 . no
C10 C9 H91 120.00 . no
C9 C10 H101 120.00 . no
C11 C10 H101 120.00 . no
C6 C11 H111 120.00 . no
C10 C11 H111 120.00 . no
C12 C13 H131 120.00 . no
C14 C13 H131 120.00 . no
C13 C14 H141 120.00 . no
C15 C14 H141 119.00 . no
C14 C15 H151 120.00 . no
C16 C15 H151 120.00 . no
C15 C16 H161 120.00 . no
C17 C16 H161 120.00 . no
C12 C17 H171 120.00 . no
C16 C17 H171 120.00 . no
C18 C19 H191 120.00 . no
C20 C19 H191 120.00 . no
C19 C20 H201 120.00 . no
C21 C20 H201 120.00 . no
C20 C21 H211 120.00 . no
C22 C21 H211 120.00 . no
C21 C22 H221 120.00 . no
C23 C22 H221 120.00 . no
C18 C23 H231 120.00 . no
C22 C23 H231 120.00 . no
C24 C25 H251 121.00 . no
C26 C25 H251 121.00 . no
C25 C26 H261 120.00 . no
C27 C26 H261 120.00 . no
C26 C27 H271 120.00 . no
C28 C27 H271 120.00 . no
C27 C28 H281 120.00 . no
C29 C28 H281 120.00 . no
C24 C29 H291 120.00 . no
C28 C29 H291 120.00 . no
C30 C31 H311 109.00 . no
C30 C31 H312 109.00 . no
C32 C31 H311 109.00 . no
C32 C31 H312 109.00 . no
H311 C31 H312 108.00 . no
C31 C32 H321 110.00 . no
C31 C32 H322 109.00 . no
C31 C32 H323 109.00 . no
H321 C32 H322 110.00 . no
H321 C32 H323 109.00 . no
H322 C32 H323 109.00 . no
C33 C34 H341 109.00 . no
C33 C34 H342 109.00 . no
C35 C34 H341 109.00 . no
C35 C34 H342 109.00 . no
H341 C34 H342 108.00 . no
C34 C35 H351 109.00 . no
C34 C35 H352 110.00 . no
C34 C35 H353 110.00 . no
H351 C35 H352 109.00 . no
H351 C35 H353 109.00 . no
H352 C35 H353 110.00 . no
F1 B1 F2 110.5(5) . yes
F1 B1 F3 108.5(5) . yes
F1 B1 F4 109.2(6) . yes
F2 B1 F3 109.8(6) . yes
F2 B1 F4 109.4(5) . yes
F3 B1 F4 109.6(5) . yes
F5 B2 F6 106.1(5) . yes
F5 B2 F7 109.0(6) . yes
F5 B2 F8 108.3(6) . yes
F6 B2 F7 109.0(5) . yes
F6 B2 F8 114.7(7) . yes
F7 B2 F8 109.6(5) . yes
N4 C37 C38 178.3(6) . yes
C37 C38 C39 112.1(6) . no
C37 C38 H381 109.00 . no
C37 C38 H382 109.00 . no
C39 C38 H381 109.00 . no
C39 C38 H382 109.00 . no
H381 C38 H382 108.00 . no
C38 C39 H391 110.00 . no
C38 C39 H392 109.00 . no
C38 C39 H393 110.00 . no
H391 C39 H392 109.00 . no
H391 C39 H393 109.00 . no
H392 C39 H393 109.00 . no
N5 C40 C41 173.9(6) . yes
C40 C41 C42 108.2(7) . no
C40 C41 H411 110.00 . no
C40 C41 H412 110.00 . no
C42 C41 H411 110.00 . no
C42 C41 H412 110.00 . no
H411 C41 H412 108.00 . no
C41 C42 H421 109.00 . no
C41 C42 H422 109.00 . no
C41 C42 H423 110.00 . no
H421 C42 H422 109.00 . no
H421 C42 H423 109.00 . no
H422 C42 H423 110.00 . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 2.1477(6) . yes
Mo1 P1 2.5533(11) . yes
Mo1 O2 2.086(3) . yes
Mo1 O4 2.111(3) . yes
Mo1 N1 2.143(3) . yes
Mo2 P2 2.5531(11) . yes
Mo2 O1 2.089(3) . yes
Mo2 O3 2.113(3) . yes
Mo2 N2 2.147(3) . yes
P1 N3 1.684(4) . yes
P1 C18 1.811(5) . yes
P1 C24 1.820(5) . yes
P2 N3 1.685(4) . yes
P2 C6 1.816(5) . yes
P2 C12 1.827(4) . yes
O1 C1 1.267(5) . yes
O2 C1 1.271(4) . yes
O3 C36 1.269(5) . yes
O4 C36 1.268(4) . yes
N1 C33 1.141(5) . yes
F1 B1 1.385(8) . yes
N2 C30 1.138(6) . yes
F2 B1 1.382(8) . yes
F3 B1 1.406(8) . yes
F4 B1 1.385(8) . yes
C1 C2 1.520(5) . no
C2 C3 1.548(6) . no
C2 C5 1.550(6) . no
C2 C36 1.518(5) 3_555 no
N3 H3 0.8800 . no
C3 C4 1.532(7) . no
C4 C5 1.538(7) . no
C6 C11 1.386(7) . no
C6 C7 1.384(7) . no
C7 C8 1.390(7) . no
C8 C9 1.368(7) . no
C9 C10 1.362(7) . no
C10 C11 1.398(7) . no
C12 C13 1.391(7) . no
C12 C17 1.397(6) . no
C13 C14 1.391(8) . no
C14 C15 1.376(7) . no
C15 C16 1.386(8) . no
C16 C17 1.384(8) . no
C18 C19 1.388(7) . no
C18 C23 1.401(6) . no
C19 C20 1.404(7) . no
C20 C21 1.363(7) . no
C21 C22 1.391(8) . no
C22 C23 1.387(7) . no
C24 C25 1.417(8) . no
C24 C29 1.386(8) . no
C25 C26 1.381(7) . no
C26 C27 1.372(10) . no
C27 C28 1.380(10) . no
C28 C29 1.395(7) . no
C30 C31 1.463(7) . no
C31 C32 1.516(10) . no
C33 C34 1.458(6) . no
C34 C35 1.533(9) . no
C3 H31 0.9900 . no
C3 H32 0.9900 . no
C4 H42 0.9900 . no
C4 H41 0.9900 . no
C5 H51 0.9900 . no
F5 B2 1.399(8) . yes
C5 H52 0.9900 . no
F6 B2 1.351(8) . yes
C7 H71 0.9500 . no
F7 B2 1.381(8) . yes
C8 H81 0.9500 . no
F8 B2 1.355(9) . yes
C9 H91 0.9500 . no
C10 H101 0.9500 . no
C11 H111 0.9500 . no
C13 H131 0.9500 . no
C14 H141 0.9500 . no
C15 H151 0.9500 . no
C16 H161 0.9500 . no
C17 H171 0.9500 . no
C19 H191 0.9500 . no
C20 H201 0.9500 . no
C21 H211 0.9500 . no
C22 H221 0.9500 . no
C23 H231 0.9500 . no
C25 H251 0.9500 . no
C26 H261 0.9500 . no
C27 H271 0.9500 . no
C28 H281 0.9500 . no
C29 H291 0.9500 . no
C31 H311 0.9900 . no
C31 H312 0.9900 . no
C32 H322 0.9800 . no
C32 H323 0.9800 . no
C32 H321 0.9800 . no
C34 H341 0.9900 . no
C34 H342 0.9900 . no
C35 H352 0.9800 . no
C35 H353 0.9800 . no
C35 H351 0.9800 . no
N4 C37 1.152(8) . yes
C37 C38 1.468(10) . no
C38 C39 1.495(10) . no
N5 C40 1.117(8) . yes
C38 H381 0.9900 . no
C38 H382 0.9900 . no
C39 H392 0.9800 . no
C39 H393 0.9800 . no
C39 H391 0.9800 . no
C40 C41 1.461(10) . no
C41 C42 1.541(12) . no
C41 H411 0.9900 . no
C41 H412 0.9900 . no
C42 H421 0.9800 . no
C42 H422 0.9800 . no
C42 H423 0.9800 . no
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Mo1 Mo2 P2 -1.44(4) . . . no
P1 Mo1 Mo2 O1 -95.48(8) . . . no
P1 Mo1 Mo2 O3 177.37(8) . . . no
P1 Mo1 Mo2 N2 88.24(9) . . . no
O2 Mo1 Mo2 P2 94.10(8) . . . no
O2 Mo1 Mo2 O1 0.06(11) . . . no
O2 Mo1 Mo2 O3 -87.10(10) . . . no
O2 Mo1 Mo2 N2 -176.22(11) . . . no
O4 Mo1 Mo2 P2 -178.87(8) . . . no
O4 Mo1 Mo2 O1 87.09(10) . . . no
O4 Mo1 Mo2 O3 -0.07(11) . . . no
O4 Mo1 Mo2 N2 -89.19(12) . . . no
N1 Mo1 Mo2 P2 -88.08(9) . . . no
N1 Mo1 Mo2 O1 177.88(11) . . . no
N1 Mo1 Mo2 O3 90.73(11) . . . no
N1 Mo1 Mo2 N2 1.60(13) . . . no
Mo2 Mo1 P1 N3 -11.29(13) . . . no
Mo2 Mo1 P1 C18 112.61(15) . . . no
Mo2 Mo1 P1 C24 -126.5(2) . . . no
O2 Mo1 P1 N3 -102.55(15) . . . no
O2 Mo1 P1 C18 21.36(17) . . . no
O2 Mo1 P1 C24 142.2(2) . . . no
N1 Mo1 P1 N3 90.06(16) . . . no
N1 Mo1 P1 C18 -146.04(19) . . . no
N1 Mo1 P1 C24 -25.2(2) . . . no
Mo2 Mo1 O2 C1 2.4(2) . . . no
P1 Mo1 O2 C1 101.5(2) . . . no
O4 Mo1 O2 C1 -88.5(3) . . . no
Mo2 Mo1 O4 C36 -1.4(2) . . . no
O2 Mo1 O4 C36 88.9(3) . . . no
N1 Mo1 O4 C36 -103.4(3) . . . no
Mo1 Mo2 P2 N3 14.47(14) . . . no
Mo1 Mo2 P2 C6 -106.94(17) . . . no
Mo1 Mo2 P2 C12 130.62(14) . . . no
O1 Mo2 P2 N3 106.45(16) . . . no
O1 Mo2 P2 C6 -14.96(19) . . . no
O1 Mo2 P2 C12 -137.40(16) . . . no
N2 Mo2 P2 N3 -85.86(17) . . . no
N2 Mo2 P2 C6 152.74(19) . . . no
N2 Mo2 P2 C12 30.29(17) . . . no
Mo1 Mo2 O1 C1 -2.5(2) . . . no
P2 Mo2 O1 C1 -100.1(2) . . . no
O3 Mo2 O1 C1 88.7(2) . . . no
Mo1 Mo2 O3 C36 1.6(2) . . . no
O1 Mo2 O3 C36 -89.8(3) . . . no
N2 Mo2 O3 C36 102.0(3) . . . no
Mo1 P1 N3 P2 24.4(2) . . . no
C18 P1 N3 P2 -105.1(2) . . . no
C24 P1 N3 P2 146.1(2) . . . no
Mo1 P1 C18 C19 17.8(4) . . . no
Mo1 P1 C18 C23 -165.3(3) . . . no
N3 P1 C18 C19 142.7(4) . . . no
N3 P1 C18 C23 -40.3(4) . . . no
C24 P1 C18 C19 -108.4(4) . . . no
C24 P1 C18 C23 68.6(4) . . . no
Mo1 P1 C24 C25 -77.7(4) . . . no
Mo1 P1 C24 C29 96.1(4) . . . no
N3 P1 C24 C25 163.2(4) . . . no
N3 P1 C24 C29 -23.0(4) . . . no
C18 P1 C24 C25 50.9(4) . . . no
C18 P1 C24 C29 -135.2(4) . . . no
Mo2 P2 N3 P1 -25.8(2) . . . no
C6 P2 N3 P1 100.1(2) . . . no
C12 P2 N3 P1 -147.5(2) . . . no
Mo2 P2 C6 C7 -43.1(4) . . . no
Mo2 P2 C6 C11 133.5(4) . . . no
N3 P2 C6 C7 -166.5(4) . . . no
N3 P2 C6 C11 10.0(5) . . . no
C12 P2 C6 C7 82.9(4) . . . no
C12 P2 C6 C11 -100.5(4) . . . no
Mo2 P2 C12 C13 92.0(4) . . . no
Mo2 P2 C12 C17 -80.3(3) . . . no
N3 P2 C12 C13 -147.8(4) . . . no
N3 P2 C12 C17 39.9(4) . . . no
C6 P2 C12 C13 -35.1(4) . . . no
C6 P2 C12 C17 152.6(4) . . . no
Mo2 O1 C1 O2 5.1(4) . . . no
Mo2 O1 C1 C2 -172.5(2) . . . no
Mo1 O2 C1 O1 -5.1(4) . . . no
Mo1 O2 C1 C2 172.5(2) . . . no
Mo2 O3 C36 O4 -3.2(4) . . . no
Mo2 O3 C36 C2 173.6(2) . . 3_555 no
Mo1 O4 C36 O3 3.1(4) . . . no
Mo1 O4 C36 C2 -173.6(2) . . 3_555 no
O1 C1 C2 C3 -42.1(4) . . . no
O1 C1 C2 C5 -141.8(4) . . . no
O1 C1 C2 C36 88.8(4) . . 3_555 no
O2 C1 C2 C3 140.3(4) . . . no
O2 C1 C2 C5 40.6(5) . . . no
O2 C1 C2 C36 -88.9(4) . . 3_555 no
C1 C2 C3 C4 -98.2(4) . . . no
C5 C2 C3 C4 17.7(4) . . . no
C36 C2 C3 C4 137.6(4) 3_555 . . no
C1 C2 C5 C4 98.0(4) . . . no
C3 C2 C5 C4 -17.6(4) . . . no
C36 C2 C5 C4 -138.6(3) 3_555 . . no
C1 C2 C36 O3 88.2(4) . 3_555 3_555 no
C1 C2 C36 O4 -88.7(4) . 3_555 3_555 no
C3 C2 C36 O3 -143.4(4) . 3_555 3_555 no
C3 C2 C36 O4 39.7(5) . 3_555 3_555 no
C5 C2 C36 O3 -39.7(4) . 3_555 3_555 no
C5 C2 C36 O4 143.5(4) . 3_555 3_555 no
C2 C3 C4 C5 -17.8(4) . . . no
C3 C4 C5 C2 17.8(4) . . . no
P2 C6 C7 C8 177.0(5) . . . no
C11 C6 C7 C8 0.4(8) . . . no
P2 C6 C11 C10 -174.2(5) . . . no
C7 C6 C11 C10 2.4(8) . . . no
C6 C7 C8 C9 -2.1(10) . . . no
C7 C8 C9 C10 1.0(10) . . . no
C8 C9 C10 C11 1.8(10) . . . no
C9 C10 C11 C6 -3.6(10) . . . no
P2 C12 C13 C14 -172.9(4) . . . no
C17 C12 C13 C14 -0.7(7) . . . no
P2 C12 C17 C16 172.8(4) . . . no
C13 C12 C17 C16 0.4(7) . . . no
C12 C13 C14 C15 0.0(7) . . . no
C13 C14 C15 C16 0.9(7) . . . no
C14 C15 C16 C17 -1.2(7) . . . no
C15 C16 C17 C12 0.5(7) . . . no
P1 C18 C19 C20 175.8(4) . . . no
C23 C18 C19 C20 -1.2(7) . . . no
P1 C18 C23 C22 -177.4(4) . . . no
C19 C18 C23 C22 -0.4(7) . . . no
C18 C19 C20 C21 1.5(8) . . . no
C19 C20 C21 C22 -0.3(8) . . . no
C20 C21 C22 C23 -1.3(8) . . . no
C21 C22 C23 C18 1.6(8) . . . no
P1 C24 C25 C26 173.1(4) . . . no
C29 C24 C25 C26 -0.9(7) . . . no
P1 C24 C29 C28 -173.8(4) . . . no
C25 C24 C29 C28 -0.2(7) . . . no
C24 C25 C26 C27 1.7(7) . . . no
C25 C26 C27 C28 -1.4(8) . . . no
C26 C27 C28 C29 0.3(8) . . . no
C27 C28 C29 C24 0.5(8) . . . no
