#------------------------------------------------------------------------------
#$Date: 2015-12-06 10:52:44 +0200 (Sun, 06 Dec 2015) $
#$Revision: 170836 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/06/1540629.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_1540629
loop_
_publ_author_name
'Al-Khafaji, Yahya'
'Prior, Timothy'
'Elsegood, Mark'
'Redshaw, Carl'
_publ_section_title
;
 Molybdenum (VI) Imido Complexes Derived from Chelating Phenols:
 Synthesis, Characterization and ɛ-Caprolactone ROP Capability
;
_journal_issue                   4
_journal_name_full               Catalysts
_journal_page_first              1928
_journal_paper_doi               10.3390/catal5041928
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C102 H140 Mo2 N4 O8, 6(C2 H3 N)'
_chemical_formula_sum            'C114 H158 Mo2 N10 O8'
_chemical_formula_weight         1988.37
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.1133(10)
_cell_angle_beta                 96.4972(10)
_cell_angle_gamma                92.7062(10)
_cell_formula_units_Z            1
_cell_length_a                   13.0178(8)
_cell_length_b                   13.4853(8)
_cell_length_c                   16.9177(10)
_cell_measurement_reflns_used    8829
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.29
_cell_volume                     2825.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25167
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.028
_diffrn_reflns_theta_min         1.577
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03, Sheldrick, G.M., (2001)'
_exptl_crystal_colour            'Dark orange'
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         13076
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0425P)²+1.8421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10128
_reflns_number_total             13076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            catalysts-05-00-1928-CIF.cif
_cod_data_source_block           4-6MeCN
_cod_database_code               1540629
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.970
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
Mo1 Mo 0.91101(2) 0.96063(2) 0.53408(2) 0.02180(6) Uani 1 1 d . . . . .
O4 O 1.03896(12) 1.03741(12) 0.57322(9) 0.0224(3) Uani 1 1 d . . . . .
N1 N 0.82582(15) 1.05650(15) 0.54513(12) 0.0255(4) Uani 1 1 d . . . . .
C1 C 0.74959(18) 1.12640(18) 0.55228(16) 0.0274(5) Uani 1 1 d . . . . .
C2 C 0.7410(2) 1.1949(2) 0.63111(17) 0.0346(6) Uani 1 1 d . . . . .
C3 C 0.6602(2) 1.2592(2) 0.6361(2) 0.0429(7) Uani 1 1 d . . . . .
H3A H 0.6505 1.3039 0.6885 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5942(2) 1.2597(2) 0.5669(2) 0.0434(7) Uani 1 1 d . . . . .
H4 H 0.5395 1.3044 0.5721 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6065(2) 1.1962(2) 0.49030(19) 0.0394(7) Uani 1 1 d . . . . .
H5 H 0.5623 1.2001 0.4428 0.047 Uiso 1 1 calc R U . . .
C6 C 0.68280(19) 1.1258(2) 0.48078(17) 0.0334(6) Uani 1 1 d . . . . .
C7 C 0.8184(2) 1.1999(2) 0.70580(17) 0.0408(7) Uani 1 1 d . U . . .
H7 H 0.8541 1.1344 0.6934 0.061 Uiso 1 1 calc R U . . .
C8 C 0.8994(3) 1.2882(4) 0.7181(3) 0.1028(18) Uani 1 1 d . U . . .
H8A H 0.9314 1.2798 0.6671 0.154 Uiso 1 1 calc R U . . .
H8B H 0.9526 1.2885 0.7640 0.154 Uiso 1 1 calc R U . . .
H8C H 0.8668 1.3539 0.7311 0.154 Uiso 1 1 calc R U . . .
C9 C 0.7708(3) 1.2089(3) 0.7843(2) 0.0634(10) Uani 1 1 d . U . . .
H9A H 0.7424 1.2765 0.8018 0.095 Uiso 1 1 calc R U . . .
H9B H 0.8240 1.2024 0.8280 0.095 Uiso 1 1 calc R U . . .
H9C H 0.7150 1.1538 0.7741 0.095 Uiso 1 1 calc R U . . .
C10 C 0.6880(2) 1.0490(2) 0.39657(18) 0.0443(7) Uani 1 1 d . . . . .
H10 H 0.7529 1.0128 0.4007 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5959(3) 0.9677(2) 0.3754(2) 0.0600(9) Uani 1 1 d . . . . .
H11A H 0.5955 0.9337 0.4196 0.090 Uiso 1 1 calc R U . . .
H11B H 0.6018 0.9159 0.3228 0.090 Uiso 1 1 calc R U . . .
H11C H 0.5313 1.0012 0.3702 0.090 Uiso 1 1 calc R U . . .
C12 C 0.6924(3) 1.1021(3) 0.3283(2) 0.0645(10) Uani 1 1 d . . . . .
H12A H 0.6298 1.1387 0.3234 0.097 Uiso 1 1 calc R U . . .
H12B H 0.6964 1.0500 0.2754 0.097 Uiso 1 1 calc R U . . .
H12C H 0.7538 1.1516 0.3420 0.097 Uiso 1 1 calc R U . . .
O1 O 0.89239(12) 0.91826(13) 0.63046(9) 0.0254(4) Uani 1 1 d . . . . .
C13 C 0.83306(18) 0.92483(18) 0.69339(14) 0.0246(5) Uani 1 1 d . . . . .
C14 C 0.88140(19) 0.94731(19) 0.77608(15) 0.0284(5) Uani 1 1 d . . . . .
C15 C 0.8157(2) 0.95264(19) 0.83683(15) 0.0299(5) Uani 1 1 d . . . . .
H15 H 0.8463 0.9693 0.8931 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7086(2) 0.93509(19) 0.81979(16) 0.0296(5) Uani 1 1 d . . . . .
C17 C 0.66524(19) 0.90960(19) 0.73693(15) 0.0286(5) Uani 1 1 d . . . . .
H17 H 0.5922 0.8951 0.7235 0.034 Uiso 1 1 calc R U . . .
C18 C 0.72530(18) 0.90470(18) 0.67319(15) 0.0256(5) Uani 1 1 d . . . . .
C19 C 1.0002(2) 0.9637(2) 0.79885(16) 0.0381(7) Uani 1 1 d . . . . .
C20 C 1.0439(2) 1.0572(3) 0.77508(18) 0.0485(8) Uani 1 1 d . . . . .
H20A H 1.0292 1.0447 0.7149 0.073 Uiso 1 1 calc R U . . .
H20B H 1.1190 1.0677 0.7920 0.073 Uiso 1 1 calc R U . . .
H20C H 1.0113 1.1191 0.8032 0.073 Uiso 1 1 calc R U . . .
C21 C 1.0322(2) 0.9840(3) 0.89245(18) 0.0585(10) Uani 1 1 d . . . . .
H21A H 1.0027 1.0468 0.9226 0.088 Uiso 1 1 calc R U . . .
H21B H 1.1080 0.9931 0.9047 0.088 Uiso 1 1 calc R U . . .
H21C H 1.0063 0.9249 0.9098 0.088 Uiso 1 1 calc R U . . .
C22 C 1.0492(2) 0.8658(3) 0.75463(19) 0.0512(8) Uani 1 1 d . . . . .
H22A H 1.0224 0.8069 0.7718 0.077 Uiso 1 1 calc R U . . .
H22B H 1.1248 0.8760 0.7694 0.077 Uiso 1 1 calc R U . . .
H22C H 1.0319 0.8518 0.6944 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6394(2) 0.9417(2) 0.88861(16) 0.0358(6) Uani 1 1 d D U . . .
C24 C 0.5810(4) 0.8399(4) 0.8791(3) 0.0534(13) Uani 0.743(5) 1 d D U P A 1
H24A H 0.6302 0.7875 0.8806 0.080 Uiso 0.743(5) 1 calc R U P A 1
H24B H 0.5357 0.8190 0.8259 0.080 Uiso 0.743(5) 1 calc R U P A 1
H24C H 0.5389 0.8467 0.9245 0.080 Uiso 0.743(5) 1 calc R U P A 1
C25 C 0.5640(3) 1.0265(4) 0.8857(3) 0.0496(12) Uani 0.743(5) 1 d D U P A 1
H25A H 0.5218 1.0349 0.9312 0.074 Uiso 0.743(5) 1 calc R U P A 1
H25B H 0.5186 1.0060 0.8326 0.074 Uiso 0.743(5) 1 calc R U P A 1
H25C H 0.6038 1.0922 0.8916 0.074 Uiso 0.743(5) 1 calc R U P A 1
C26 C 0.7021(3) 0.9781(4) 0.9769(2) 0.0412(10) Uani 0.743(5) 1 d D U P A 1
H26A H 0.7416 1.0444 0.9841 0.062 Uiso 0.743(5) 1 calc R U P A 1
H26B H 0.7500 0.9262 0.9837 0.062 Uiso 0.743(5) 1 calc R U P A 1
H26C H 0.6542 0.9866 1.0186 0.062 Uiso 0.743(5) 1 calc R U P A 1
C24X C 0.6561(13) 0.8438(11) 0.9163(10) 0.066(4) Uani 0.257(5) 1 d D U P A 2
H24D H 0.7290 0.8450 0.9390 0.099 Uiso 0.257(5) 1 calc R U P A 2
H24E H 0.6381 0.7824 0.8686 0.099 Uiso 0.257(5) 1 calc R U P A 2
H24F H 0.6118 0.8415 0.9591 0.099 Uiso 0.257(5) 1 calc R U P A 2
C25X C 0.5202(8) 0.9289(11) 0.8518(7) 0.051(3) Uani 0.257(5) 1 d D U P A 2
H25D H 0.4778 0.9414 0.8974 0.077 Uiso 0.257(5) 1 calc R U P A 2
H25E H 0.5025 0.8584 0.8151 0.077 Uiso 0.257(5) 1 calc R U P A 2
H25F H 0.5069 0.9789 0.8203 0.077 Uiso 0.257(5) 1 calc R U P A 2
C26X C 0.6624(12) 1.0394(10) 0.9524(8) 0.065(4) Uani 0.257(5) 1 d D U P A 2
H26D H 0.6249 1.0386 0.9993 0.098 Uiso 0.257(5) 1 calc R U P A 2
H26E H 0.6408 1.0958 0.9299 0.098 Uiso 0.257(5) 1 calc R U P A 2
H26F H 0.7372 1.0500 0.9713 0.098 Uiso 0.257(5) 1 calc R U P A 2
C27 C 0.67461(18) 0.87201(19) 0.58384(15) 0.0274(5) Uani 1 1 d . . . . .
H27A H 0.5983 0.8696 0.5828 0.041 Uiso 1 1 calc R U . . .
H27B H 0.6952 0.9246 0.5566 0.041 Uiso 1 1 calc R U . . .
O2 O 0.81276(12) 0.84338(12) 0.45782(10) 0.0253(4) Uani 1 1 d . . . . .
C28 C 0.77245(18) 0.75791(18) 0.47555(14) 0.0242(5) Uani 1 1 d . . . . .
C29 C 0.70382(18) 0.76735(19) 0.53518(14) 0.0258(5) Uani 1 1 d . . . . .
C30 C 0.66274(19) 0.6781(2) 0.54954(15) 0.0306(6) Uani 1 1 d . . . . .
H30 H 0.6164 0.6844 0.5899 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6869(2) 0.5800(2) 0.50708(16) 0.0314(6) Uani 1 1 d . . . . .
C32 C 0.7534(2) 0.5727(2) 0.44727(16) 0.0307(5) Uani 1 1 d . . . . .
H32 H 0.7700 0.5061 0.4170 0.037 Uiso 1 1 calc R U . . .
C33 C 0.79638(18) 0.65977(19) 0.43034(14) 0.0265(5) Uani 1 1 d . . . . .
C34 C 0.6453(2) 0.4845(2) 0.52760(19) 0.0437(7) Uani 1 1 d . . . . .
H34A H 0.6960 0.4676 0.5683 0.066 Uiso 1 1 calc R U . . .
H34B H 0.6330 0.4263 0.4770 0.066 Uiso 1 1 calc R U . . .
H34C H 0.5801 0.4981 0.5508 0.066 Uiso 1 1 calc R U . . .
C35 C 0.86814(19) 0.64912(19) 0.36357(14) 0.0275(5) Uani 1 1 d . . . . .
H35A H 0.9050 0.7175 0.3704 0.041 Uiso 1 1 calc R U . . .
H35B H 0.9208 0.6009 0.3715 0.041 Uiso 1 1 calc R U . . .
O3 O 0.73583(15) 0.77204(14) 0.28695(11) 0.0354(4) Uani 1 1 d D . . . .
H3 H 0.769(2) 0.792(2) 0.3338(13) 0.053 Uiso 1 1 d D U . . .
C36 C 0.74759(19) 0.67260(19) 0.24203(15) 0.0281(5) Uani 1 1 d . . . . .
C37 C 0.81101(18) 0.60962(19) 0.27616(15) 0.0275(5) Uani 1 1 d . . . . .
C38 C 0.81977(19) 0.5084(2) 0.22910(15) 0.0300(5) Uani 1 1 d . . . . .
H38 H 0.8625 0.4657 0.2525 0.036 Uiso 1 1 calc R U . . .
C39 C 0.7680(2) 0.4677(2) 0.14894(16) 0.0320(6) Uani 1 1 d . . . . .
C40 C 0.7058(2) 0.5325(2) 0.11759(16) 0.0330(6) Uani 1 1 d . . . . .
H40 H 0.6694 0.5059 0.0632 0.040 Uiso 1 1 calc R U . . .
C41 C 0.6935(2) 0.6350(2) 0.16168(16) 0.0316(6) Uani 1 1 d . . . . .
C42 C 0.7779(2) 0.3541(2) 0.10045(17) 0.0411(7) Uani 1 1 d . . . . .
C43 C 0.7229(4) 0.2828(3) 0.1401(3) 0.0832(14) Uani 1 1 d . . . . .
H43A H 0.6483 0.2913 0.1341 0.125 Uiso 1 1 calc R U . . .
H43B H 0.7500 0.3002 0.1991 0.125 Uiso 1 1 calc R U . . .
H43C H 0.7347 0.2109 0.1127 0.125 Uiso 1 1 calc R U . . .
C44 C 0.7359(3) 0.3307(3) 0.0090(2) 0.0734(12) Uani 1 1 d . . . . .
H44A H 0.7522 0.2611 -0.0207 0.110 Uiso 1 1 calc R U . . .
H44B H 0.7679 0.3817 -0.0142 0.110 Uiso 1 1 calc R U . . .
H44C H 0.6605 0.3343 0.0031 0.110 Uiso 1 1 calc R U . . .
C45 C 0.8933(3) 0.3331(3) 0.1036(2) 0.0725(12) Uani 1 1 d . . . . .
H45A H 0.9226 0.3404 0.1611 0.109 Uiso 1 1 calc R U . . .
H45B H 0.9308 0.3830 0.0824 0.109 Uiso 1 1 calc R U . . .
H45C H 0.9000 0.2626 0.0693 0.109 Uiso 1 1 calc R U . . .
C46 C 0.6202(2) 0.7019(2) 0.12408(18) 0.0380(6) Uani 1 1 d . . . . .
C47 C 0.5782(3) 0.6486(2) 0.03260(19) 0.0535(8) Uani 1 1 d . . . . .
H47A H 0.5370 0.5841 0.0283 0.080 Uiso 1 1 calc R U . . .
H47B H 0.6364 0.6329 0.0004 0.080 Uiso 1 1 calc R U . . .
H47C H 0.5345 0.6947 0.0108 0.080 Uiso 1 1 calc R U . . .
C48 C 0.6766(2) 0.8057(2) 0.12648(19) 0.0466(7) Uani 1 1 d . . . . .
H48A H 0.6282 0.8468 0.1029 0.070 Uiso 1 1 calc R U . . .
H48B H 0.7348 0.7927 0.0939 0.070 Uiso 1 1 calc R U . . .
H48C H 0.7028 0.8439 0.1841 0.070 Uiso 1 1 calc R U . . .
C49 C 0.5273(2) 0.7210(2) 0.1734(2) 0.0489(8) Uani 1 1 d . . . . .
H49A H 0.4836 0.7689 0.1538 0.073 Uiso 1 1 calc R U . . .
H49B H 0.5524 0.7512 0.2325 0.073 Uiso 1 1 calc R U . . .
H49C H 0.4865 0.6552 0.1654 0.073 Uiso 1 1 calc R U . . .
N2 N 1.01711(16) 0.81781(16) 0.52243(12) 0.0270(4) Uani 1 1 d . . . . .
C50 C 1.1143(3) 0.6549(2) 0.5231(2) 0.0604(10) Uani 1 1 d . . . . .
H50A H 1.1893 0.6732 0.5313 0.091 Uiso 1 1 calc R U . . .
H50B H 1.0950 0.6018 0.4699 0.091 Uiso 1 1 calc R U . . .
H50C H 1.0956 0.6281 0.5682 0.091 Uiso 1 1 calc R U . . .
C51 C 1.0596(2) 0.7466(2) 0.52275(16) 0.0337(6) Uani 1 1 d . . . . .
N3 N 0.8317(4) 0.5637(5) 0.9232(3) 0.144(2) Uani 1 1 d . U . . .
C52 C 0.9343(3) 0.6404(4) 1.0690(3) 0.0856(13) Uani 1 1 d . U . . .
H52A H 0.8860 0.6585 1.1102 0.128 Uiso 1 1 calc R U . . .
H52B H 0.9777 0.7026 1.0706 0.128 Uiso 1 1 calc R U . . .
H52C H 0.9785 0.5885 1.0817 0.128 Uiso 1 1 calc R U . . .
C53 C 0.8769(4) 0.5990(5) 0.9878(3) 0.0989(16) Uani 1 1 d . U . . .
N4 N 0.5409(3) 0.3324(3) 0.3191(2) 0.0828(11) Uani 1 1 d . . . . .
C54 C 0.5391(3) 0.4992(3) 0.2735(3) 0.0764(12) Uani 1 1 d . . . . .
H54A H 0.5588 0.5589 0.3223 0.115 Uiso 1 1 calc R U . . .
H54B H 0.4695 0.5053 0.2474 0.115 Uiso 1 1 calc R U . . .
H54C H 0.5888 0.4970 0.2338 0.115 Uiso 1 1 calc R U . . .
C55 C 0.5394(3) 0.4057(3) 0.2985(2) 0.0616(9) Uani 1 1 d . . . . .
N5 N 0.9461(3) 0.5683(3) 0.6498(2) 0.0882(12) Uani 1 1 d . . . . .
C56 C 0.8089(3) 0.6568(3) 0.7386(2) 0.0703(11) Uani 1 1 d . . . . .
H56A H 0.7390 0.6327 0.7091 0.106 Uiso 1 1 calc R U . . .
H56B H 0.8198 0.7321 0.7492 0.106 Uiso 1 1 calc R U . . .
H56C H 0.8162 0.6397 0.7915 0.106 Uiso 1 1 calc R U . . .
C57 C 0.8849(3) 0.6069(3) 0.6884(3) 0.0667(11) Uani 1 1 d . . . . .
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'
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
_geom_angle_site_symmetry_3
N1 Mo1 O4 102.08(8) . .
N1 Mo1 O1 99.19(8) . .
O4 Mo1 O1 98.25(7) . .
N1 Mo1 O4 100.95(8) . 2_776
O4 Mo1 O4 79.44(7) . 2_776
O1 Mo1 O4 159.77(7) . 2_776
N1 Mo1 O2 97.58(8) . .
O4 Mo1 O2 155.14(7) . .
O1 Mo1 O2 93.43(7) . .
O4 Mo1 O2 82.03(6) 2_776 .
N1 Mo1 N2 174.61(8) . .
O4 Mo1 N2 82.26(7) . .
O1 Mo1 N2 76.87(7) . .
O4 Mo1 N2 82.91(6) 2_776 .
O2 Mo1 N2 79.13(7) . .
N1 Mo1 Mo1 105.01(6) . 2_776
O4 Mo1 Mo1 41.37(5) . 2_776
O1 Mo1 Mo1 136.12(5) . 2_776
O4 Mo1 Mo1 38.07(4) 2_776 2_776
O2 Mo1 Mo1 118.42(5) . 2_776
N2 Mo1 Mo1 80.36(5) . 2_776
Mo1 O4 Mo1 100.56(7) . 2_776
C1 N1 Mo1 174.59(17) . .
N1 C1 C6 118.7(2) . .
N1 C1 C2 119.2(2) . .
C6 C1 C2 122.1(2) . .
C3 C2 C1 117.2(3) . .
C3 C2 C7 121.6(2) . .
C1 C2 C7 121.2(2) . .
C4 C3 C2 121.5(3) . .
C4 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
C5 C4 C3 120.5(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 121.4(3) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C1 117.2(2) . .
C5 C6 C10 120.3(2) . .
C1 C6 C10 122.5(2) . .
C9 C7 C8 110.5(3) . .
C9 C7 C2 114.1(3) . .
C8 C7 C2 109.3(3) . .
C9 C7 H7 107.6 . .
C8 C7 H7 107.6 . .
C2 C7 H7 107.6 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 C12 112.2(3) . .
C6 C10 C11 109.7(3) . .
C12 C10 C11 110.9(3) . .
C6 C10 H10 107.9 . .
C12 C10 H10 107.9 . .
C11 C10 H10 107.9 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C13 O1 Mo1 145.46(15) . .
O1 C13 C18 118.6(2) . .
O1 C13 C14 119.8(2) . .
C18 C13 C14 121.5(2) . .
C15 C14 C13 116.5(2) . .
C15 C14 C19 121.3(2) . .
C13 C14 C19 122.2(2) . .
C16 C15 C14 123.9(2) . .
C16 C15 H15 118.1 . .
C14 C15 H15 118.1 . .
C15 C16 C17 117.3(2) . .
C15 C16 C23 122.1(2) . .
C17 C16 C23 120.6(2) . .
C18 C17 C16 122.2(2) . .
C18 C17 H17 118.9 . .
C16 C17 H17 118.9 . .
C17 C18 C13 118.6(2) . .
C17 C18 C27 119.9(2) . .
C13 C18 C27 121.3(2) . .
C20 C19 C22 110.3(2) . .
C20 C19 C21 107.2(3) . .
C22 C19 C21 107.4(3) . .
C20 C19 C14 110.9(2) . .
C22 C19 C14 109.4(2) . .
C21 C19 C14 111.5(2) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C26X C23 C24X 116.2(9) . .
C26X C23 C16 110.5(6) . .
C24 C23 C16 111.7(3) . .
C24X C23 C16 105.0(5) . .
C24 C23 C25 110.9(3) . .
C16 C23 C25 108.1(2) . .
C24 C23 C26 108.3(3) . .
C16 C23 C26 112.6(2) . .
C25 C23 C26 105.2(3) . .
C26X C23 C25X 109.7(8) . .
C24X C23 C25X 104.3(8) . .
C16 C23 C25X 110.8(4) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C24X H24D 109.5 . .
C23 C24X H24E 109.5 . .
H24D C24X H24E 109.5 . .
C23 C24X H24F 109.5 . .
H24D C24X H24F 109.5 . .
H24E C24X H24F 109.5 . .
C23 C25X H25D 109.5 . .
C23 C25X H25E 109.5 . .
H25D C25X H25E 109.5 . .
C23 C25X H25F 109.5 . .
H25D C25X H25F 109.5 . .
H25E C25X H25F 109.5 . .
C23 C26X H26D 109.5 . .
C23 C26X H26E 109.5 . .
H26D C26X H26E 109.5 . .
C23 C26X H26F 109.5 . .
H26D C26X H26F 109.5 . .
H26E C26X H26F 109.5 . .
C29 C27 C18 112.9(2) . .
C29 C27 H27A 109.0 . .
C18 C27 H27A 109.0 . .
C29 C27 H27B 109.0 . .
C18 C27 H27B 109.0 . .
H27A C27 H27B 107.8 . .
C28 O2 Mo1 127.49(14) . .
O2 C28 C33 118.9(2) . .
O2 C28 C29 120.8(2) . .
C33 C28 C29 120.2(2) . .
C30 C29 C28 118.7(2) . .
C30 C29 C27 119.7(2) . .
C28 C29 C27 121.6(2) . .
C29 C30 C31 122.4(2) . .
C29 C30 H30 118.8 . .
C31 C30 H30 118.8 . .
C30 C31 C32 117.8(2) . .
C30 C31 C34 121.0(2) . .
C32 C31 C34 121.2(2) . .
C31 C32 C33 122.1(2) . .
C31 C32 H32 119.0 . .
C33 C32 H32 119.0 . .
C32 C33 C28 118.8(2) . .
C32 C33 C35 120.8(2) . .
C28 C33 C35 120.3(2) . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C37 C35 C33 113.0(2) . .
C37 C35 H35A 109.0 . .
C33 C35 H35A 109.0 . .
C37 C35 H35B 109.0 . .
C33 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
C36 O3 H3 116(2) . .
O3 C36 C37 120.7(2) . .
O3 C36 C41 118.4(2) . .
C37 C36 C41 120.9(2) . .
C38 C37 C36 119.1(2) . .
C38 C37 C35 119.7(2) . .
C36 C37 C35 121.2(2) . .
C39 C38 C37 122.1(2) . .
C39 C38 H38 118.9 . .
C37 C38 H38 118.9 . .
C40 C39 C38 116.9(2) . .
C40 C39 C42 123.0(2) . .
C38 C39 C42 120.0(2) . .
C39 C40 C41 123.8(2) . .
C39 C40 H40 118.1 . .
C41 C40 H40 118.1 . .
C36 C41 C40 117.2(2) . .
C36 C41 C46 121.7(2) . .
C40 C41 C46 121.1(2) . .
C43 C42 C44 110.8(3) . .
C43 C42 C45 108.9(3) . .
C44 C42 C45 106.1(3) . .
C43 C42 C39 109.4(2) . .
C44 C42 C39 112.2(2) . .
C45 C42 C39 109.4(2) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 C49 108.1(3) . .
C47 C46 C48 106.4(2) . .
C49 C46 C48 110.1(2) . .
C47 C46 C41 112.3(2) . .
C49 C46 C41 108.6(2) . .
C48 C46 C41 111.2(2) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C46 C49 H49A 109.5 . .
C46 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C46 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 N2 Mo1 171.7(2) . .
C51 C50 H50A 109.5 . .
C51 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C51 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N2 C51 C50 179.9(4) . .
C53 C52 H52A 109.5 . .
C53 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C53 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N3 C53 C52 178.3(7) . .
C55 C54 H54A 109.5 . .
C55 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C55 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N4 C55 C54 179.0(5) . .
C57 C56 H56A 109.5 . .
C57 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C57 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N5 C57 C56 178.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N1 1.728(2) .
Mo1 O4 1.8688(16) .
Mo1 O1 1.9072(16) .
Mo1 O4 2.0032(15) 2_776
Mo1 O2 2.0257(16) .
Mo1 N2 2.400(2) .
Mo1 Mo1 2.9795(4) 2_776
O4 Mo1 2.0032(15) 2_776
N1 C1 1.393(3) .
C1 C6 1.405(4) .
C1 C2 1.416(4) .
C2 C3 1.389(4) .
C2 C7 1.508(4) .
C3 C4 1.373(4) .
C3 H3A 0.9500 .
C4 C5 1.373(4) .
C4 H4 0.9500 .
C5 C6 1.398(4) .
C5 H5 0.9500 .
C6 C10 1.522(4) .
C7 C9 1.505(4) .
C7 C8 1.506(5) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C12 1.523(5) .
C10 C11 1.526(5) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
O1 C13 1.370(3) .
C13 C18 1.401(3) .
C13 C14 1.412(3) .
C14 C15 1.399(3) .
C14 C19 1.542(4) .
C15 C16 1.387(4) .
C15 H15 0.9500 .
C16 C17 1.392(4) .
C16 C23 1.536(3) .
C17 C18 1.391(3) .
C17 H17 0.9500 .
C18 C27 1.514(3) .
C19 C20 1.529(4) .
C19 C22 1.533(4) .
C19 C21 1.535(4) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C26X 1.446(11) .
C23 C24 1.496(5) .
C23 C24X 1.535(11) .
C23 C25 1.549(5) .
C23 C26 1.555(4) .
C23 C25X 1.588(10) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C24X H24D 0.9800 .
C24X H24E 0.9800 .
C24X H24F 0.9800 .
C25X H25D 0.9800 .
C25X H25E 0.9800 .
C25X H25F 0.9800 .
C26X H26D 0.9800 .
C26X H26E 0.9800 .
C26X H26F 0.9800 .
C27 C29 1.514(3) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
O2 C28 1.365(3) .
C28 C33 1.402(3) .
C28 C29 1.405(3) .
C29 C30 1.387(3) .
C30 C31 1.389(4) .
C30 H30 0.9500 .
C31 C32 1.390(4) .
C31 C34 1.515(4) .
C32 C33 1.391(3) .
C32 H32 0.9500 .
C33 C35 1.527(3) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C37 1.517(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
O3 C36 1.371(3) .
O3 H3 0.824(17) .
C36 C37 1.402(3) .
C36 C41 1.403(3) .
C37 C38 1.394(3) .
C38 C39 1.393(4) .
C38 H38 0.9500 .
C39 C40 1.388(4) .
C39 C42 1.544(4) .
C40 C41 1.403(4) .
C40 H40 0.9500 .
C41 C46 1.547(4) .
C42 C43 1.512(5) .
C42 C44 1.520(4) .
C42 C45 1.540(5) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.538(4) .
C46 C49 1.538(4) .
C46 C48 1.539(4) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
N2 C51 1.132(3) .
C50 C51 1.457(4) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
N3 C53 1.143(6) .
C52 C53 1.435(6) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
N4 C55 1.136(5) .
C54 C55 1.437(5) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
N5 C57 1.140(5) .
C56 C57 1.446(6) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3 O2 0.824(17) 2.024(19) 2.827(2) 165(3)
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_4
N1 Mo1 O4 Mo1 -99.07(8) . 2_776
O1 Mo1 O4 Mo1 159.62(7) . 2_776
O4 Mo1 O4 Mo1 0.002(2) 2_776 2_776
O2 Mo1 O4 Mo1 42.44(18) . 2_776
N2 Mo1 O4 Mo1 84.18(7) . 2_776
N1 C1 C2 C3 -176.5(2) . .
C6 C1 C2 C3 2.8(4) . .
N1 C1 C2 C7 5.4(4) . .
C6 C1 C2 C7 -175.3(2) . .
C1 C2 C3 C4 -2.8(4) . .
C7 C2 C3 C4 175.4(3) . .
C2 C3 C4 C5 -0.1(5) . .
C3 C4 C5 C6 3.2(4) . .
C4 C5 C6 C1 -3.1(4) . .
C4 C5 C6 C10 174.0(3) . .
N1 C1 C6 C5 179.4(2) . .
C2 C1 C6 C5 0.1(4) . .
N1 C1 C6 C10 2.3(4) . .
C2 C1 C6 C10 -177.0(3) . .
C3 C2 C7 C9 43.0(4) . .
C1 C2 C7 C9 -138.9(3) . .
C3 C2 C7 C8 -81.2(4) . .
C1 C2 C7 C8 96.8(4) . .
C5 C6 C10 C12 53.3(4) . .
C1 C6 C10 C12 -129.7(3) . .
C5 C6 C10 C11 -70.4(3) . .
C1 C6 C10 C11 106.5(3) . .
Mo1 O1 C13 C18 50.9(4) . .
Mo1 O1 C13 C14 -131.7(2) . .
O1 C13 C14 C15 -179.9(2) . .
C18 C13 C14 C15 -2.6(4) . .
O1 C13 C14 C19 -0.8(4) . .
C18 C13 C14 C19 176.6(2) . .
C13 C14 C15 C16 1.4(4) . .
C19 C14 C15 C16 -177.7(2) . .
C14 C15 C16 C17 0.8(4) . .
C14 C15 C16 C23 180.0(2) . .
C15 C16 C17 C18 -2.0(4) . .
C23 C16 C17 C18 178.8(2) . .
C16 C17 C18 C13 0.9(4) . .
C16 C17 C18 C27 177.3(2) . .
O1 C13 C18 C17 178.9(2) . .
C14 C13 C18 C17 1.5(4) . .
O1 C13 C18 C27 2.5(3) . .
C14 C13 C18 C27 -174.9(2) . .
C15 C14 C19 C20 -118.7(3) . .
C13 C14 C19 C20 62.2(3) . .
C15 C14 C19 C22 119.4(3) . .
C13 C14 C19 C22 -59.7(3) . .
C15 C14 C19 C21 0.7(4) . .
C13 C14 C19 C21 -178.4(3) . .
C15 C16 C23 C26X 52.6(8) . .
C17 C16 C23 C26X -128.2(8) . .
C15 C16 C23 C24 -117.5(3) . .
C17 C16 C23 C24 61.7(4) . .
C15 C16 C23 C24X -73.5(8) . .
C17 C16 C23 C24X 105.7(8) . .
C15 C16 C23 C25 120.2(3) . .
C17 C16 C23 C25 -60.6(3) . .
C15 C16 C23 C26 4.5(4) . .
C17 C16 C23 C26 -176.3(3) . .
C15 C16 C23 C25X 174.5(6) . .
C17 C16 C23 C25X -6.4(6) . .
C17 C18 C27 C29 -111.1(2) . .
C13 C18 C27 C29 65.3(3) . .
Mo1 O2 C28 C33 -117.6(2) . .
Mo1 O2 C28 C29 65.6(3) . .
O2 C28 C29 C30 178.3(2) . .
C33 C28 C29 C30 1.6(3) . .
O2 C28 C29 C27 -2.0(3) . .
C33 C28 C29 C27 -178.7(2) . .
C18 C27 C29 C30 73.2(3) . .
C18 C27 C29 C28 -106.5(3) . .
C28 C29 C30 C31 -0.1(4) . .
C27 C29 C30 C31 -179.8(2) . .
C29 C30 C31 C32 -1.2(4) . .
C29 C30 C31 C34 176.6(2) . .
C30 C31 C32 C33 0.9(4) . .
C34 C31 C32 C33 -176.8(2) . .
C31 C32 C33 C28 0.5(4) . .
C31 C32 C33 C35 -179.3(2) . .
O2 C28 C33 C32 -178.6(2) . .
C29 C28 C33 C32 -1.8(3) . .
O2 C28 C33 C35 1.2(3) . .
C29 C28 C33 C35 178.0(2) . .
C32 C33 C35 C37 73.4(3) . .
C28 C33 C35 C37 -106.4(3) . .
O3 C36 C37 C38 179.0(2) . .
C41 C36 C37 C38 -0.1(4) . .
O3 C36 C37 C35 0.2(4) . .
C41 C36 C37 C35 -178.9(2) . .
C33 C35 C37 C38 -106.7(3) . .
C33 C35 C37 C36 72.1(3) . .
C36 C37 C38 C39 0.4(4) . .
C35 C37 C38 C39 179.2(2) . .
C37 C38 C39 C40 -0.5(4) . .
C37 C38 C39 C42 -178.3(2) . .
C38 C39 C40 C41 0.5(4) . .
C42 C39 C40 C41 178.1(2) . .
O3 C36 C41 C40 -179.1(2) . .
C37 C36 C41 C40 0.1(4) . .
O3 C36 C41 C46 -1.3(4) . .
C37 C36 C41 C46 177.8(2) . .
C39 C40 C41 C36 -0.3(4) . .
C39 C40 C41 C46 -178.0(2) . .
C40 C39 C42 C43 -108.6(3) . .
C38 C39 C42 C43 69.0(4) . .
C40 C39 C42 C44 14.8(4) . .
C38 C39 C42 C44 -167.7(3) . .
C40 C39 C42 C45 132.3(3) . .
C38 C39 C42 C45 -50.2(4) . .
C36 C41 C46 C47 174.3(3) . .
C40 C41 C46 C47 -8.1(4) . .
C36 C41 C46 C49 -66.2(3) . .
C40 C41 C46 C49 111.5(3) . .
C36 C41 C46 C48 55.1(3) . .
C40 C41 C46 C48 -127.2(3) . .
