#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:04:00 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178883 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/12/4111254.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_4111254
loop_
_publ_author_name
'Constantin Czekelius'
'Jillian Hafer'
'Zachary J. Tonzetich'
'Richard R. Schrock'
'Ronald L. Christensen'
'Peter Müller'
_publ_section_title
;
 Synthesis of Oligoenes that Contain up to 15 Double Bonds from
 1,6-Heptadiynes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16664
_journal_page_last               16675
_journal_paper_doi               10.1021/ja0656705
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C79 H110 F24 Mo2 N2 O14'
_chemical_formula_weight         1959.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.099(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1034(7)
_cell_length_b                   29.987(2)
_cell_length_c                   14.9740(10)
_cell_measurement_reflns_used    6960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.31
_cell_volume                     4400.0(5)
_computing_cell_refinement       'SAINT 5 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 5 (Bruker-AXS, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2003)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            57906
_diffrn_reflns_theta_full        22.72
_diffrn_reflns_theta_max         22.72
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.9615
_exptl_absorpt_correction_T_min  0.9075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      0
_exptl_crystal_description       rod
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.447
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         5908
_refine_ls_number_restraints     1360
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0983
_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)+(0.0569P)²+49.4623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2280
_reflns_number_gt                5103
_reflns_number_total             5908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0656705si20060814_111031_1.cif
_cod_data_source_block           05149
_cod_database_code               4111254
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Mo1 Mo -0.86250(8) 0.13019(3) 0.31424(6) 0.0495(3) Uani 1 1 d DU . .
N1 N -0.9601(7) 0.1411(2) 0.3892(5) 0.0537(18) Uani 1 1 d DU A .
C14 C -1.0555(11) 0.1497(4) 0.4396(7) 0.047(4) Uani 0.553(8) 1 d PDU A 1
C15 C -1.0703(14) 0.1953(4) 0.4647(10) 0.048(3) Uani 0.553(8) 1 d PDU A 1
C16 C -1.1556(17) 0.2040(6) 0.5202(12) 0.055(4) Uani 0.553(8) 1 d PDU A 1
H16 H -1.1604 0.2334 0.5427 0.066 Uiso 0.553(8) 1 calc PR A 1
C17 C -1.234(2) 0.1716(7) 0.5440(17) 0.051(5) Uani 0.553(8) 1 d PDU A 1
H17 H -1.2987 0.1790 0.5779 0.061 Uiso 0.553(8) 1 calc PR A 1
C18 C -1.219(3) 0.1279(8) 0.519(2) 0.056(5) Uani 0.553(8) 1 d PDU A 1
H18 H -1.2705 0.1054 0.5403 0.067 Uiso 0.553(8) 1 calc PR A 1
C19 C -1.132(2) 0.1157(6) 0.4651(18) 0.044(4) Uani 0.553(8) 1 d PDU A 1
C20 C -0.9890(17) 0.2324(5) 0.4329(12) 0.065(4) Uani 0.553(8) 1 d PDU A 1
H20 H -0.9359 0.2197 0.3907 0.078 Uiso 0.553(8) 1 calc PR A 1
C21 C -0.893(2) 0.2558(8) 0.511(2) 0.085(8) Uani 0.553(8) 1 d PDU A 1
H21A H -0.8451 0.2795 0.4874 0.127 Uiso 0.553(8) 1 calc PR A 1
H21B H -0.8269 0.2344 0.5459 0.127 Uiso 0.553(8) 1 calc PR A 1
H21C H -0.9453 0.2687 0.5524 0.127 Uiso 0.553(8) 1 calc PR A 1
C22 C -1.090(2) 0.2662(7) 0.3811(19) 0.123(11) Uani 0.553(8) 1 d PDU A 1
H22A H -1.1534 0.2516 0.3295 0.184 Uiso 0.553(8) 1 calc PR A 1
H22B H -1.0407 0.2899 0.3576 0.184 Uiso 0.553(8) 1 calc PR A 1
H22C H -1.1409 0.2792 0.4227 0.184 Uiso 0.553(8) 1 calc PR A 1
C23 C -1.130(2) 0.0694(6) 0.4306(15) 0.046(5) Uani 0.553(8) 1 d PDU A 1
H23 H -1.0395 0.0646 0.4157 0.055 Uiso 0.553(8) 1 calc PR A 1
C24 C -1.242(2) 0.0650(8) 0.3404(16) 0.049(6) Uani 0.553(8) 1 d PDU A 1
H24A H -1.2286 0.0879 0.2968 0.074 Uiso 0.553(8) 1 calc PR A 1
H24B H -1.3315 0.0687 0.3534 0.074 Uiso 0.553(8) 1 calc PR A 1
H24C H -1.2361 0.0354 0.3136 0.074 Uiso 0.553(8) 1 calc PR A 1
C25 C -1.147(4) 0.0337(9) 0.499(2) 0.051(7) Uani 0.553(8) 1 d PDU A 1
H25A H -1.1435 0.0041 0.4716 0.077 Uiso 0.553(8) 1 calc PR A 1
H25B H -1.2348 0.0376 0.5145 0.077 Uiso 0.553(8) 1 calc PR A 1
H25C H -1.0729 0.0362 0.5550 0.077 Uiso 0.553(8) 1 calc PR A 1
C14A C -1.0403(14) 0.1520(5) 0.4505(9) 0.052(4) Uani 0.447(8) 1 d PDU A 2
C15A C -1.0224(17) 0.1909(6) 0.5087(13) 0.057(4) Uani 0.447(8) 1 d PDU A 2
C16A C -1.115(2) 0.1983(8) 0.5601(16) 0.056(5) Uani 0.447(8) 1 d PDU A 2
H16A H -1.1109 0.2254 0.5936 0.067 Uiso 0.447(8) 1 calc PR A 2
C17A C -1.213(3) 0.1684(9) 0.565(2) 0.052(6) Uani 0.447(8) 1 d PDU A 2
H17A H -1.2717 0.1733 0.6046 0.062 Uiso 0.447(8) 1 calc PR A 2
C18A C -1.228(4) 0.1305(10) 0.511(3) 0.054(6) Uani 0.447(8) 1 d PDU A 2
H18A H -1.2991 0.1101 0.5135 0.064 Uiso 0.447(8) 1 calc PR A 2
C19A C -1.144(3) 0.1213(7) 0.454(2) 0.045(5) Uani 0.447(8) 1 d PDU A 2
C20A C -0.902(2) 0.2230(7) 0.5187(15) 0.067(5) Uani 0.447(8) 1 d PDU A 2
H20A H -0.8445 0.2122 0.4774 0.081 Uiso 0.447(8) 1 calc PR A 2
C21A C -0.813(2) 0.2249(8) 0.6157(16) 0.081(7) Uani 0.447(8) 1 d PDU A 2
H21D H -0.7787 0.1949 0.6351 0.121 Uiso 0.447(8) 1 calc PR A 2
H21E H -0.8660 0.2361 0.6575 0.121 Uiso 0.447(8) 1 calc PR A 2
H21F H -0.7353 0.2449 0.6174 0.121 Uiso 0.447(8) 1 calc PR A 2
C22A C -0.951(3) 0.2686(8) 0.487(2) 0.073(8) Uani 0.447(8) 1 d PDU A 2
H22D H -1.0070 0.2672 0.4240 0.109 Uiso 0.447(8) 1 calc PR A 2
H22E H -0.8732 0.2883 0.4903 0.109 Uiso 0.447(8) 1 calc PR A 2
H22F H -1.0068 0.2803 0.5277 0.109 Uiso 0.447(8) 1 calc PR A 2
C23A C -1.155(2) 0.0781(7) 0.4037(17) 0.042(6) Uani 0.447(8) 1 d PDU A 2
H23A H -1.0796 0.0764 0.3716 0.050 Uiso 0.447(8) 1 calc PR A 2
C24A C -1.291(3) 0.0762(13) 0.331(2) 0.070(10) Uani 0.447(8) 1 d PDU A 2
H24D H -1.2986 0.1021 0.2899 0.104 Uiso 0.447(8) 1 calc PR A 2
H24E H -1.3669 0.0763 0.3609 0.104 Uiso 0.447(8) 1 calc PR A 2
H24F H -1.2947 0.0488 0.2943 0.104 Uiso 0.447(8) 1 calc PR A 2
C25A C -1.141(4) 0.0387(9) 0.471(2) 0.041(8) Uani 0.447(8) 1 d PDU A 2
H25D H -1.1490 0.0107 0.4358 0.062 Uiso 0.447(8) 1 calc PR A 2
H25E H -1.2125 0.0402 0.5041 0.062 Uiso 0.447(8) 1 calc PR A 2
H25F H -1.0511 0.0399 0.5143 0.062 Uiso 0.447(8) 1 calc PR A 2
O1 O -0.7547(6) 0.18093(19) 0.2938(4) 0.0555(15) Uani 1 1 d DU A .
C26 C -0.6243(12) 0.1977(4) 0.3332(10) 0.061(3) Uani 0.653(15) 1 d PDU A 1
C27 C -0.5736(18) 0.1906(8) 0.4402(11) 0.102(7) Uani 0.653(15) 1 d PDU A 1
H27A H -0.6404 0.2033 0.4708 0.153 Uiso 0.653(15) 1 calc PR A 1
H27B H -0.4855 0.2056 0.4628 0.153 Uiso 0.653(15) 1 calc PR A 1
H27C H -0.5633 0.1587 0.4538 0.153 Uiso 0.653(15) 1 calc PR A 1
C28 C -0.6308(16) 0.2479(5) 0.3236(12) 0.077(4) Uani 0.653(15) 1 d PDU A 1
F1 F -0.6948(17) 0.2646(5) 0.3839(11) 0.071(4) Uani 0.653(15) 1 d PDU A 1
F2 F -0.5038(12) 0.2673(4) 0.3507(13) 0.117(5) Uani 0.653(15) 1 d PDU A 1
F3 F -0.6933(18) 0.2624(6) 0.2388(12) 0.089(5) Uani 0.653(15) 1 d PDU A 1
C29 C -0.5310(15) 0.1803(5) 0.2779(14) 0.081(4) Uani 0.653(15) 1 d PDU A 1
F4 F -0.4013(11) 0.1918(4) 0.3067(13) 0.113(5) Uani 0.653(15) 1 d PDU A 1
F5 F -0.5738(16) 0.1935(4) 0.1858(11) 0.089(4) Uani 0.653(15) 1 d PDU A 1
F6 F -0.5320(14) 0.1364(3) 0.2765(12) 0.094(4) Uani 0.653(15) 1 d PDU A 1
C26A C -0.6242(15) 0.1938(6) 0.2992(15) 0.060(4) Uani 0.347(15) 1 d PDU A 2
C27A C -0.536(2) 0.1856(9) 0.3980(18) 0.063(7) Uani 0.347(15) 1 d PDU A 2
H27D H -0.5787 0.2004 0.4424 0.094 Uiso 0.347(15) 1 calc PR A 2
H27E H -0.4446 0.1977 0.4036 0.094 Uiso 0.347(15) 1 calc PR A 2
H27F H -0.5304 0.1535 0.4105 0.094 Uiso 0.347(15) 1 calc PR A 2
C28A C -0.641(2) 0.2433(7) 0.282(2) 0.086(6) Uani 0.347(15) 1 d PDU A 2
F1A F -0.682(4) 0.2619(9) 0.352(2) 0.105(9) Uani 0.347(15) 1 d PDU A 2
F2A F -0.519(2) 0.2578(8) 0.272(2) 0.134(10) Uani 0.347(15) 1 d PDU A 2
F3A F -0.731(3) 0.2554(10) 0.206(2) 0.078(8) Uani 0.347(15) 1 d PDU A 2
C29A C -0.577(2) 0.1736(7) 0.2209(17) 0.071(5) Uani 0.347(15) 1 d PDU A 2
F4A F -0.592(2) 0.1300(5) 0.2121(19) 0.083(6) Uani 0.347(15) 1 d PDU A 2
F5A F -0.643(2) 0.1913(7) 0.1376(16) 0.078(6) Uani 0.347(15) 1 d PDU A 2
F6A F -0.4463(18) 0.1820(7) 0.2273(18) 0.086(6) Uani 0.347(15) 1 d PDU A 2
O2 O -0.9230(6) 0.0860(2) 0.2196(4) 0.0601(15) Uani 1 1 d DU A .
C30 C -0.9114(9) 0.0422(3) 0.1979(6) 0.063(2) Uani 1 1 d DU . .
C31 C -0.8964(10) 0.0094(3) 0.2800(6) 0.061(2) Uani 1 1 d DU A .
H31A H -0.9750 0.0126 0.3071 0.092 Uiso 1 1 calc R . .
H31B H -0.8124 0.0163 0.3266 0.092 Uiso 1 1 calc R . .
H31C H -0.8922 -0.0212 0.2582 0.092 Uiso 1 1 calc R . .
C32 C -0.7905(10) 0.0368(4) 0.1574(7) 0.073(2) Uani 1 1 d DU A .
F7 F -0.6726(6) 0.0426(2) 0.2198(4) 0.0738(16) Uani 1 1 d DU . .
F8 F -0.7901(8) 0.0656(3) 0.0889(5) 0.111(2) Uani 1 1 d DU . .
F9 F -0.7781(7) -0.0034(3) 0.1228(4) 0.099(2) Uani 1 1 d DU . .
C33 C -1.0417(11) 0.0313(4) 0.1258(7) 0.086(3) Uani 1 1 d DU A .
F10 F -1.0598(7) 0.0554(3) 0.0501(4) 0.111(2) Uani 1 1 d DU . .
F11 F -1.0471(7) -0.0119(3) 0.0997(5) 0.110(2) Uani 1 1 d DU . .
F12 F -1.1503(6) 0.0378(3) 0.1600(4) 0.107(3) Uani 1 1 d DU . .
C1 C -0.7230(8) 0.0950(3) 0.3940(6) 0.0388(17) Uani 1 1 d DU A .
H1 H -0.666(7) 0.083(2) 0.359(5) 0.047 Uiso 1 1 d D . .
C2 C -0.6865(8) 0.0828(2) 0.4878(5) 0.0383(17) Uani 1 1 d U . .
C3 C -0.7447(10) 0.1053(3) 0.5606(6) 0.049(2) Uani 1 1 d U A .
H3A H -0.7438 0.1381 0.5540 0.059 Uiso 1 1 calc R . .
H3B H -0.8396 0.0954 0.5561 0.059 Uiso 1 1 calc R . .
C4 C -0.6518(9) 0.0908(3) 0.6507(6) 0.0479(18) Uani 1 1 d DU . .
C5 C -0.5876(9) 0.0468(3) 0.6293(5) 0.0422(18) Uani 1 1 d U A .
H5A H -0.4908 0.0446 0.6637 0.051 Uiso 1 1 calc R . .
H5B H -0.6381 0.0207 0.6447 0.051 Uiso 1 1 calc R . .
C6 C -0.6003(8) 0.0497(2) 0.5267(5) 0.0360(16) Uani 1 1 d U A .
C7 C -0.5364(7) 0.0177(2) 0.4803(5) 0.0332(16) Uani 1 1 d U . .
H7 H -0.5463 0.0218 0.4161 0.040 Uiso 1 1 calc R A .
C8 C -0.5410(10) 0.1251(3) 0.6840(7) 0.058(2) Uani 1 1 d DU A .
O3 O -0.5280(10) 0.1595(3) 0.6476(6) 0.100(3) Uani 1 1 d DU . .
O4 O -0.4572(7) 0.1118(2) 0.7597(5) 0.0644(17) Uani 1 1 d DU . .
C9 C -0.3466(11) 0.1418(4) 0.8007(9) 0.085(3) Uani 1 1 d DU A .
H9A H -0.2910 0.1478 0.7561 0.102 Uiso 0.61(4) 1 calc PR B 1
H9B H -0.3847 0.1705 0.8157 0.102 Uiso 0.61(4) 1 calc PR B 1
H9C H -0.3467 0.1677 0.7598 0.102 Uiso 0.39(4) 1 calc PR B 2
H9D H -0.3588 0.1529 0.8605 0.102 Uiso 0.39(4) 1 calc PR B 2
C10 C -0.267(3) 0.1240(9) 0.8781(16) 0.112(10) Uani 0.61(4) 1 d PDU A 1
H10A H -0.1937 0.1450 0.9052 0.168 Uiso 0.61(4) 1 calc PR B 1
H10B H -0.2268 0.0961 0.8630 0.168 Uiso 0.61(4) 1 calc PR B 1
H10C H -0.3219 0.1180 0.9223 0.168 Uiso 0.61(4) 1 calc PR B 1
C10A C -0.223(2) 0.1189(8) 0.814(4) 0.090(14) Uani 0.39(4) 1 d PDU A 2
H10D H -0.1479 0.1390 0.8413 0.134 Uiso 0.39(4) 1 calc PR B 2
H10E H -0.2120 0.1080 0.7546 0.134 Uiso 0.39(4) 1 calc PR B 2
H10F H -0.2234 0.0936 0.8554 0.134 Uiso 0.39(4) 1 calc PR B 2
C11 C -0.7384(9) 0.0841(3) 0.7204(6) 0.054(2) Uani 1 1 d DU A .
O5 O -0.785(4) 0.0504(8) 0.742(3) 0.078(10) Uani 0.492(19) 1 d PDU A 1
O6 O -0.755(3) 0.1245(5) 0.7516(16) 0.058(6) Uani 0.492(19) 1 d PDU A 1
C12 C -0.851(3) 0.1266(9) 0.8093(18) 0.070(6) Uani 0.492(19) 1 d PDU A 1
H12A H -0.8429 0.0995 0.8479 0.084 Uiso 0.492(19) 1 calc PR A 1
H12B H -0.8304 0.1528 0.8507 0.084 Uiso 0.492(19) 1 calc PR A 1
C13 C -0.982(2) 0.1300(11) 0.756(2) 0.123(12) Uani 0.492(19) 1 d PDU A 1
H13A H -1.0460 0.1320 0.7958 0.184 Uiso 0.492(19) 1 calc PR A 1
H13B H -1.0039 0.1037 0.7165 0.184 Uiso 0.492(19) 1 calc PR A 1
H13C H -0.9904 0.1568 0.7176 0.184 Uiso 0.492(19) 1 calc PR A 1
O5A O -0.804(4) 0.0508(7) 0.718(3) 0.059(6) Uani 0.508(19) 1 d PDU A 2
O6A O -0.733(2) 0.1165(6) 0.7812(14) 0.056(5) Uani 0.508(19) 1 d PDU A 2
C12A C -0.812(3) 0.1121(9) 0.8504(18) 0.072(7) Uani 0.508(19) 1 d PDU A 2
H12C H -0.9102 0.1096 0.8198 0.086 Uiso 0.508(19) 1 calc PR A 2
H12D H -0.7838 0.0848 0.8870 0.086 Uiso 0.508(19) 1 calc PR A 2
C13A C -0.790(3) 0.1490(9) 0.9080(17) 0.105(9) Uani 0.508(19) 1 d PDU A 2
H13D H -0.8437 0.1459 0.9543 0.158 Uiso 0.508(19) 1 calc PR A 2
H13E H -0.8192 0.1760 0.8716 0.158 Uiso 0.508(19) 1 calc PR A 2
H13F H -0.6933 0.1512 0.9388 0.158 Uiso 0.508(19) 1 calc PR A 2
O1E O -1.0137(16) 0.1680(6) 0.1899(11) 0.094(5) Uani 0.553(8) 1 d PDU A 1
C1E C -1.151(2) 0.1513(10) 0.1448(17) 0.123(7) Uani 0.553(8) 1 d PDU A 1
H1E1 H -1.1707 0.1610 0.0797 0.148 Uiso 0.553(8) 1 calc PR A 1
H1E2 H -1.1451 0.1183 0.1444 0.148 Uiso 0.553(8) 1 calc PR A 1
C2E C -1.252(2) 0.1608(12) 0.173(2) 0.179(16) Uani 0.553(8) 1 d PDU A 1
H2E1 H -1.3342 0.1484 0.1319 0.269 Uiso 0.553(8) 1 calc PR A 1
H2E2 H -1.2611 0.1933 0.1759 0.269 Uiso 0.553(8) 1 calc PR A 1
H2E3 H -1.2420 0.1484 0.2353 0.269 Uiso 0.553(8) 1 calc PR A 1
C3E C -0.985(3) 0.2123(8) 0.1525(18) 0.140(8) Uani 0.553(8) 1 d PDU A 1
H3E1 H -1.0656 0.2315 0.1489 0.168 Uiso 0.553(8) 1 calc PR A 1
H3E2 H -0.9080 0.2261 0.1982 0.168 Uiso 0.553(8) 1 calc PR A 1
C4E C -0.956(4) 0.2138(14) 0.076(2) 0.186(14) Uani 0.553(8) 1 d PDU A 1
H4E1 H -0.9459 0.2450 0.0590 0.278 Uiso 0.553(8) 1 calc PR A 1
H4E2 H -1.0295 0.1998 0.0294 0.278 Uiso 0.553(8) 1 calc PR A 1
H4E3 H -0.8704 0.1978 0.0794 0.278 Uiso 0.553(8) 1 calc PR A 1
O1F O -1.021(2) 0.1770(6) 0.2130(12) 0.086(5) Uani 0.447(8) 1 d PDU A 2
C1F C -1.036(2) 0.2232(7) 0.247(2) 0.089(7) Uani 0.447(8) 1 d PDU A 2
H1F1 H -0.9691 0.2271 0.3065 0.107 Uiso 0.447(8) 1 calc PR A 2
H1F2 H -1.0118 0.2445 0.2028 0.107 Uiso 0.447(8) 1 calc PR A 2
C2F C -1.154(2) 0.2338(8) 0.257(2) 0.090(8) Uani 0.447(8) 1 d PDU A 2
H2F1 H -1.1516 0.2646 0.2794 0.135 Uiso 0.447(8) 1 calc PR A 2
H2F2 H -1.1783 0.2137 0.3023 0.135 Uiso 0.447(8) 1 calc PR A 2
H2F3 H -1.2212 0.2312 0.1982 0.135 Uiso 0.447(8) 1 calc PR A 2
C3F C -1.039(3) 0.1721(10) 0.1121(16) 0.108(7) Uani 0.447(8) 1 d PDU A 2
H3F1 H -1.0925 0.1446 0.0940 0.129 Uiso 0.447(8) 1 calc PR A 2
H3F2 H -1.0973 0.1972 0.0831 0.129 Uiso 0.447(8) 1 calc PR A 2
C4F C -0.943(4) 0.1705(12) 0.075(2) 0.132(11) Uani 0.447(8) 1 d PDU A 2
H4F1 H -0.9786 0.1669 0.0083 0.198 Uiso 0.447(8) 1 calc PR A 2
H4F2 H -0.8844 0.1451 0.0993 0.198 Uiso 0.447(8) 1 calc PR A 2
H4F3 H -0.8901 0.1981 0.0874 0.198 Uiso 0.447(8) 1 calc PR A 2
C1S C 0.476(4) -0.058(2) 0.965(5) 0.136(15) Uani 0.50 1 d PDU C -1
H1S1 H 0.5183 -0.0830 1.0054 0.205 Uiso 0.50 1 calc PR C -1
H1S2 H 0.5005 -0.0607 0.9061 0.205 Uiso 0.50 1 calc PR C -1
H1S3 H 0.3764 -0.0602 0.9552 0.205 Uiso 0.50 1 calc PR C -1
C2S C 0.522(6) -0.0174(15) 1.007(6) 0.138(13) Uani 0.50 1 d PDU C -1
H2S1 H 0.6228 -0.0177 1.0175 0.165 Uiso 0.50 1 calc PR C -1
H2S2 H 0.5034 -0.0182 1.0693 0.165 Uiso 0.50 1 calc PR C -1
C3S C 0.478(10) 0.0256(16) 0.970(7) 0.190(19) Uani 0.50 1 d PDU C -1
H3S1 H 0.4877 0.0253 0.9056 0.228 Uiso 0.50 1 calc PR C -1
H3S2 H 0.3790 0.0271 0.9661 0.228 Uiso 0.50 1 calc PR C -1
C4S C 0.534(7) 0.067(2) 1.008(7) 0.20(2) Uani 0.50 1 d PDU C -1
H4S1 H 0.5585 0.0631 1.0758 0.236 Uiso 0.50 1 calc PR C -1
H4S2 H 0.6207 0.0711 0.9897 0.236 Uiso 0.50 1 calc PR C -1
C5S C 0.466(5) 0.1089(14) 0.992(4) 0.23(2) Uani 0.50 1 d PDU C -1
H5S1 H 0.5255 0.1323 1.0258 0.350 Uiso 0.50 1 calc PR C -1
H5S2 H 0.3817 0.1076 1.0133 0.350 Uiso 0.50 1 calc PR C -1
H5S3 H 0.4441 0.1155 0.9260 0.350 Uiso 0.50 1 calc PR C -1
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'
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'
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'
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
N1 Mo1 C1 98.6(3) .
N1 Mo1 O2 119.2(3) .
C1 Mo1 O2 97.7(3) .
N1 Mo1 O1 113.1(3) .
C1 Mo1 O1 100.0(3) .
O2 Mo1 O1 120.9(3) .
N1 Mo1 O1F 84.2(6) .
C1 Mo1 O1F 175.5(7) .
O2 Mo1 O1F 83.9(5) .
O1 Mo1 O1F 75.7(6) .
N1 Mo1 O1E 93.4(5) .
C1 Mo1 O1E 167.7(5) .
O2 Mo1 O1E 74.1(5) .
O1 Mo1 O1E 77.4(5) .
O1F Mo1 O1E 11.0(8) .
C14 N1 C14A 8.5(8) .
C14 N1 Mo1 171.8(6) .
C14A N1 Mo1 177.6(8) .
N1 C14 C19 121.3(12) .
N1 C14 C15 116.8(11) .
C19 C14 C15 121.8(12) .
C16 C15 C14 117.7(12) .
C16 C15 C20 121.2(14) .
C14 C15 C20 121.0(13) .
C17 C16 C15 121.2(14) .
C16 C17 C18 120.4(15) .
C17 C18 C19 122.3(15) .
C18 C19 C14 116.2(13) .
C18 C19 C23 121.4(13) .
C14 C19 C23 122.2(13) .
C21 C20 C22 108.3(16) .
C21 C20 C15 112.9(16) .
C22 C20 C15 107.7(13) .
C19 C23 C25 114.2(16) .
C19 C23 C24 108.4(15) .
C25 C23 C24 110.5(14) .
C19A C14A N1 114.9(13) .
C19A C14A C15A 119.8(13) .
N1 C14A C15A 125.3(13) .
C16A C15A C14A 118.0(14) .
C16A C15A C20A 118.7(15) .
C14A C15A C20A 123.3(15) .
C17A C16A C15A 122.0(17) .
C16A C17A C18A 119.8(17) .
C17A C18A C19A 122.1(17) .
C18A C19A C14A 118.0(15) .
C18A C19A C23A 120.1(14) .
C14A C19A C23A 121.7(14) .
C22A C20A C21A 110.0(18) .
C22A C20A C15A 110.4(16) .
C21A C20A C15A 113.1(17) .
C19A C23A C25A 111.2(16) .
C19A C23A C24A 109.9(18) .
C25A C23A C24A 111.3(16) .
C26A O1 C26 21.8(9) .
C26A O1 Mo1 142.0(8) .
C26 O1 Mo1 136.3(7) .
O1 C26 C29 107.4(10) .
O1 C26 C28 107.6(10) .
C29 C26 C28 108.3(11) .
O1 C26 C27 114.9(10) .
C29 C26 C27 115.2(12) .
C28 C26 C27 103.0(12) .
F1 C28 F3 109.1(12) .
F1 C28 F2 102.4(12) .
F3 C28 F2 109.4(14) .
F1 C28 C26 109.2(12) .
F3 C28 C26 114.1(13) .
F2 C28 C26 112.1(12) .
F6 C29 F4 105.6(12) .
F6 C29 F5 105.5(13) .
F4 C29 F5 106.9(13) .
F6 C29 C26 110.8(11) .
F4 C29 C26 116.0(13) .
F5 C29 C26 111.3(11) .
O1 C26A C29A 109.1(14) .
O1 C26A C28A 101.5(12) .
C29A C26A C28A 108.1(14) .
O1 C26A C27A 109.5(14) .
C29A C26A C27A 117.9(15) .
C28A C26A C27A 109.3(15) .
F3A C28A F1A 106.5(18) .
F3A C28A F2A 105.2(18) .
F1A C28A F2A 115(2) .
F3A C28A C26A 116.0(18) .
F1A C28A C26A 108.8(17) .
F2A C28A C26A 105.5(14) .
F4A C29A F6A 106.2(16) .
F4A C29A F5A 106.0(17) .
F6A C29A F5A 104.1(17) .
F4A C29A C26A 115.5(16) .
F6A C29A C26A 111.5(16) .
F5A C29A C26A 112.6(15) .
C30 O2 Mo1 143.8(6) .
O2 C30 C32 109.0(8) .
O2 C30 C33 105.4(8) .
C32 C30 C33 109.9(8) .
O2 C30 C31 114.6(7) .
C32 C30 C31 108.7(8) .
C33 C30 C31 109.2(8) .
F9 C32 F7 103.7(8) .
F9 C32 F8 105.5(8) .
F7 C32 F8 106.5(8) .
F9 C32 C30 114.7(8) .
F7 C32 C30 112.3(8) .
F8 C32 C30 113.2(9) .
F10 C33 F12 107.2(10) .
F10 C33 F11 106.8(9) .
F12 C33 F11 105.8(9) .
F10 C33 C30 114.1(9) .
F12 C33 C30 110.3(8) .
F11 C33 C30 112.2(9) .
C2 C1 Mo1 137.3(6) .
C6 C2 C1 127.1(7) .
C6 C2 C3 109.8(7) .
C1 C2 C3 123.1(7) .
C4 C3 C2 104.4(7) .
C3 C4 C8 110.4(8) .
C3 C4 C11 108.3(7) .
C8 C4 C11 111.4(7) .
C3 C4 C5 105.2(6) .
C8 C4 C5 109.7(7) .
C11 C4 C5 111.7(7) .
C6 C5 C4 103.0(6) .
C2 C6 C7 127.0(7) .
C2 C6 C5 111.5(7) .
C7 C6 C5 121.2(7) .
C7 C7 C6 125.5(9) 3_456
O3 C8 O4 123.0(9) .
O3 C8 C4 126.4(10) .
O4 C8 C4 110.5(8) .
C8 O4 C9 116.7(9) .
C10 C9 C10A 49.9(18) .
C10 C9 O4 110.9(13) .
C10A C9 O4 108.9(13) .
O5 C11 O5A 18(3) .
O5 C11 O6 126(2) .
O5A C11 O6 131(3) .
O5 C11 O6A 113(3) .
O5A C11 O6A 124(2) .
O6 C11 O6A 22.0(17) .
O5 C11 C4 129(2) .
O5A C11 C4 120(2) .
O6 C11 C4 105.1(12) .
O6A C11 C4 116.1(11) .
C11 O6 C12 114.2(16) .
C13 C12 O6 110(2) .
C11 O6A C12A 119.2(16) .
C13A C12A O6A 110.0(19) .
C1E O1E C3E 112.2(16) .
C1E O1E Mo1 123.1(13) .
C3E O1E Mo1 124.5(14) .
C2E C1E O1E 122(2) .
C4E C3E O1E 119(2) .
C3F O1F C1F 116.0(17) .
C3F O1F Mo1 119.2(12) .
C1F O1F Mo1 116.2(13) .
C2F C1F O1F 117(2) .
C4F C3F O1F 123(3) .
C1S C2S C3S 125(3) .
C4S C3S C2S 125(5) .
C5S C4S C3S 125(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N1 1.697(7) .
Mo1 C1 1.925(8) .
Mo1 O2 1.927(7) .
Mo1 O1 1.938(5) .
Mo1 O1F 2.376(13) .
Mo1 O1E 2.388(11) .
N1 C14 1.386(14) .
N1 C14A 1.404(15) .
C14 C19 1.391(15) .
C14 C15 1.433(16) .
C15 C16 1.362(18) .
C15 C20 1.526(18) .
C16 C17 1.351(17) .
C17 C18 1.380(19) .
C18 C19 1.382(15) .
C19 C23 1.483(16) .
C20 C21 1.50(2) .
C20 C22 1.51(2) .
C23 C25 1.52(2) .
C23 C24 1.54(2) .
C14A C19A 1.401(16) .
C14A C15A 1.439(18) .
C15A C16A 1.371(19) .
C15A C20A 1.53(2) .
C16A C17A 1.350(18) .
C17A C18A 1.378(19) .
C18A C19A 1.378(16) .
C19A C23A 1.485(17) .
C20A C22A 1.49(3) .
C20A C21A 1.51(3) .
C23A C25A 1.53(2) .
C23A C24A 1.53(2) .
O1 C26A 1.357(15) .
O1 C26 1.399(12) .
C26 C29 1.491(15) .
C26 C28 1.514(15) .
C26 C27 1.574(15) .
C28 F1 1.329(15) .
C28 F3 1.346(16) .
C28 F2 1.377(15) .
C29 F6 1.317(14) .
C29 F4 1.322(15) .
C29 F5 1.399(16) .
C26A C29A 1.495(17) .
C26A C28A 1.511(16) .
C26A C27A 1.548(17) .
C28A F3A 1.328(18) .
C28A F1A 1.340(18) .
C28A F2A 1.350(17) .
C29A F4A 1.319(17) .
C29A F6A 1.329(17) .
C29A F5A 1.368(19) .
O2 C30 1.366(10) .
C30 C32 1.499(12) .
C30 C33 1.520(12) .
C30 C31 1.552(12) .
C32 F9 1.329(11) .
C32 F7 1.334(11) .
C32 F8 1.342(11) .
C33 F10 1.319(12) .
C33 F12 1.333(11) .
C33 F11 1.351(13) .
C1 C2 1.411(11) .
C2 C6 1.354(11) .
C2 C3 1.517(11) .
C3 C4 1.508(12) .
C4 C8 1.512(12) .
C4 C11 1.529(13) .
C4 C5 1.539(11) .
C5 C6 1.513(11) .
C6 C7 1.428(11) .
C7 C7 1.343(15) 3_456
C8 O3 1.187(12) .
C8 O4 1.300(12) .
O4 C9 1.450(11) .
C9 C10 1.35(2) .
C9 C10A 1.39(2) .
C11 O5 1.193(17) .
C11 O5A 1.196(15) .
C11 O6 1.321(15) .
C11 O6A 1.323(15) .
O6 C12 1.457(17) .
C12 C13 1.37(3) .
O6A C12A 1.456(17) .
C12A C13A 1.39(3) .
O1E C1E 1.476(17) .
O1E C3E 1.498(17) .
C1E C2E 1.24(2) .
C3E C4E 1.25(2) .
O1F C3F 1.485(18) .
O1F C1F 1.496(18) .
C1F C2F 1.27(2) .
C3F C4F 1.23(2) .
C1S C2S 1.41(5) .
C2S C3S 1.44(4) .
C3S C4S 1.43(4) .
C4S C5S 1.41(5) .
