#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:41:23 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179342 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/39/4323907.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_4323907
loop_
_publ_author_name
'Philipp Stössel'
'Hermann A. Mayer'
'Cäcilia Maichle-Mössmer'
'Riad Fawzi'
'Manfred Steimann'
_publ_section_title
;
 The Mo(CO)3 Fragment as an Organometallic Protection Group in the
 Synthesis of Functionalized Tripodal Phosphine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5860
_journal_page_last               5867
_journal_paper_doi               10.1021/ic9602512
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C63 H78 Mo N9 O9 P3'
_chemical_formula_weight         1294.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.529(3)
_cell_length_b                   30.529(3)
_cell_length_c                   13.795(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      19.5
_cell_volume                     12857(3)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        SDP
_computing_molecular_graphics    PLATON
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      208(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       CAD4
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Cu-K\alpha
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7119
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_min         5.39
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.878
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.9421
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       bloc
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_hydrogen_treatment    calculated/determined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         6292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_obs          0.0535
_refine_ls_shift/esd_max         -4.255
_refine_ls_shift/esd_mean        0.118
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1145P)²+29.7931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1582
_refine_ls_wR_factor_obs         0.1532
_reflns_number_observed          6088
_reflns_number_total             6318
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9602512_1.cif
_cod_data_source_block           i82
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1145P)^2^+29.7931P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1145P)^2^+29.7931P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        12857.6
_cod_database_code               4323907
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.21434(2) 0.50725(2) 0.10471(4) 0.0349(2) Uani 1 d . .
P3 P 0.23253(6) 0.56537(6) 0.23005(14) 0.0356(4) Uani 1 d . .
P1 P 0.29437(6) 0.50895(6) 0.05480(13) 0.0328(4) Uani 1 d . .
P2 P 0.23369(6) 0.44846(6) 0.22721(14) 0.0335(4) Uani 1 d . .
C2 C 0.1966(3) 0.4646(3) 0.0107(6) 0.048(2) Uani 1 d . .
O2 O 0.1812(2) 0.4398(2) -0.0476(5) 0.071(2) Uani 1 d . .
C1 C 0.1519(3) 0.5073(3) 0.1417(6) 0.046(2) Uani 1 d . .
O1 O 0.1147(2) 0.5086(2) 0.1556(6) 0.074(2) Uani 1 d . .
C3 C 0.1960(3) 0.5481(3) 0.0023(7) 0.054(2) Uani 1 d . .
O3 O 0.1812(3) 0.5688(2) -0.0594(6) 0.082(2) Uani 1 d . .
C4 C 0.3313(2) 0.5078(2) 0.1654(5) 0.034(2) Uani 1 d . .
C5 C 0.3240(2) 0.5488(2) 0.2268(6) 0.035(2) Uani 1 d . .
H5A H 0.3216(2) 0.5737(2) 0.1821(6) 0.042 Uiso 1 calc R .
H5B H 0.3506(2) 0.5535(2) 0.2651(6) 0.042 Uiso 1 calc R .
C6 C 0.2846(3) 0.5516(2) 0.2977(6) 0.037(2) Uani 1 d . .
C7 C 0.2788(3) 0.5075(3) 0.3524(5) 0.038(2) Uani 1 d . .
H7A H 0.2993(3) 0.5076(3) 0.4070(5) 0.046 Uiso 1 calc R .
H7B H 0.2493(3) 0.5074(3) 0.3800(5) 0.046 Uiso 1 calc R .
C8 C 0.2850(2) 0.4633(2) 0.2977(5) 0.031(2) Uani 1 d . .
C9 C 0.3244(3) 0.4661(2) 0.2285(6) 0.038(2) Uani 1 d . .
H9A H 0.3226(3) 0.4410(2) 0.1843(6) 0.046 Uiso 1 calc R .
H9B H 0.3509(3) 0.4621(2) 0.2676(6) 0.046 Uiso 1 calc R .
O401 O 0.4001(2) 0.4711(2) 0.1308(4) 0.0494(14) Uani 1 d . .
N405 N 0.4678(4) 0.5424(4) 0.2696(9) 0.108(4) Uani 1 d . .
H40E H 0.4677(25) 0.6030(25) 0.2378(55) 0.042 Uiso 1 d . .
H40F H 0.4389(26) 0.5758(26) 0.2479(56) 0.042 Uiso 1 d . .
N402 N 0.4008(2) 0.5446(2) 0.1227(5) 0.042(2) Uani 1 d . .
H40 H 0.2667(34) 0.4640(33) 0.4997(74) 0.074 Uiso 1 d . .
C401 C 0.3806(2) 0.5054(2) 0.1373(5) 0.034(2) Uani 1 d . .
C403 C 0.4469(2) 0.5471(3) 0.0969(7) 0.048(2) Uani 1 d . .
H40A H 0.4505(2) 0.5668(3) 0.0414(7) 0.058 Uiso 1 calc R .
H40B H 0.4574(2) 0.5180(3) 0.0780(7) 0.058 Uiso 1 calc R .
C404 C 0.4737(3) 0.5639(4) 0.1812(8) 0.069(3) Uani 1 d . .
H40C H 0.5047(3) 0.5618(4) 0.1636(8) 0.082 Uiso 1 calc R .
H40D H 0.4669(3) 0.5950(4) 0.1905(8) 0.082 Uiso 1 calc R .
O601 O 0.3227(2) 0.6156(2) 0.3561(5) 0.063(2) Uani 1 d . .
N602 N 0.2776(3) 0.5830(2) 0.4621(5) 0.053(2) Uani 1 d . .
H60 H 0.3203(34) 0.5332(33) 0.4242(72) 0.078 Uiso 1 d . .
N605 N 0.2860(6) 0.6839(6) 0.6232(15) 0.063(5) Uiso 0.437(14) d P 1
H60E H 0.2758(100) 0.6656(99) 0.7003(204) 0.099 Uiso 0.437(14) d P 1
H60F H 0.2787(71) 0.6694(70) 0.6535(161) 0.045 Uiso 0.437(14) d P 1
N651 N 0.2755(21) 0.5667(20) 0.6833(46) 0.279 Uiso 0.563(14) d P 2
H65E H 0.2821(77) 0.5114(75) 0.6063(170) 0.105 Uiso 0.563(14) d P 2
H65F H 0.3028(50) 0.5578(51) 0.6769(110) 0.045 Uiso 0.563(14) d P 2
C601 C 0.2963(3) 0.5869(3) 0.3761(6) 0.045(2) Uani 1 d . .
C603 C 0.2899(6) 0.6135(4) 0.5415(10) 0.119(6) Uani 1 d . .
H60A H 0.2845(6) 0.5983(4) 0.6029(10) 0.143 Uiso 1 calc R 1
H60B H 0.3215(6) 0.6183(4) 0.5371(10) 0.143 Uiso 1 calc R 1
C604 C 0.2697(7) 0.6554(7) 0.5480(14) 0.052(6) Uiso 0.437(14) d P 1
H60C H 0.2382(7) 0.6511(7) 0.5584(14) 0.063 Uiso 0.437(14) calc PR 1
H60D H 0.2732(7) 0.6703(7) 0.4855(14) 0.063 Uiso 0.437(14) calc PR 1
C641 C 0.3295(19) 0.5590(17) 0.6353(44) 0.223 Uiso 0.563(14) d P 2
H64A H 0.3288(19) 0.5756(17) 0.5745(44) 0.267 Uiso 0.563(14) calc PR 2
H64B H 0.3479(19) 0.5762(17) 0.6792(44) 0.267 Uiso 0.563(14) calc PR 2
O801 O 0.3153(2) 0.3929(2) 0.3370(4) 0.0451(13) Uani 1 d . .
N802 N 0.2916(2) 0.4325(2) 0.4646(4) 0.044(2) Uani 1 d . .
H80 H 0.3806(26) 0.5679(27) 0.1048(56) 0.039 Uiso 1 d . .
N805 N 0.2810(3) 0.3332(4) 0.6271(9) 0.098(3) Uani 1 d . .
H80E H 0.2700(59) 0.2215(64) 0.5610(140) 0.180 Uiso 1 d . .
H80F H 0.2777(72) 0.7370(71) 0.4022(170) 0.227 Uiso 1 d . .
C801 C 0.2977(2) 0.4263(3) 0.3681(6) 0.040(2) Uani 1 d . .
C803 C 0.3049(3) 0.3997(3) 0.5350(6) 0.051(2) Uani 1 d . .
H80A H 0.3115(3) 0.4143(3) 0.5966(6) 0.061 Uiso 1 calc R .
H80B H 0.3317(3) 0.3854(3) 0.5122(6) 0.061 Uiso 1 calc R .
C804 C 0.2692(4) 0.3645(4) 0.5523(10) 0.087(4) Uani 1 d . .
H80C H 0.2419(4) 0.3790(4) 0.5706(10) 0.105 Uiso 1 calc R .
H80D H 0.2640(4) 0.3486(4) 0.4915(10) 0.105 Uiso 1 calc R .
C51 C 0.1926(3) 0.5783(2) 0.3251(6) 0.042(2) Uani 1 d . .
C52 C 0.1648(3) 0.5453(3) 0.3608(7) 0.056(2) Uani 1 d . .
H52 H 0.1670(3) 0.5166(3) 0.3365(7) 0.067 Uiso 1 calc R .
C53 C 0.1344(3) 0.5550(3) 0.4315(9) 0.073(3) Uani 1 d . .
H53 H 0.1158(3) 0.5327(3) 0.4543(9) 0.088 Uiso 1 calc R .
C54 C 0.1308(4) 0.5964(3) 0.4692(8) 0.073(3) Uani 1 d . .
H54 H 0.1105(4) 0.6024(3) 0.5186(8) 0.087 Uiso 1 calc R .
C55 C 0.1574(3) 0.6289(3) 0.4334(7) 0.056(2) Uani 1 d . .
H55 H 0.1548(3) 0.6576(3) 0.4576(7) 0.067 Uiso 1 calc R .
C56 C 0.1879(3) 0.6199(3) 0.3624(6) 0.048(2) Uani 1 d . .
H56 H 0.2057(3) 0.6427(3) 0.3390(6) 0.058 Uiso 1 calc R .
C45 C 0.2381(3) 0.6206(2) 0.1777(6) 0.042(2) Uani 1 d . .
C46 C 0.1999(3) 0.6334(3) 0.1272(6) 0.051(2) Uani 1 d . .
H46 H 0.1755(3) 0.6147(3) 0.1259(6) 0.061 Uiso 1 calc R .
C47 C 0.1983(4) 0.6739(3) 0.0792(7) 0.063(3) Uani 1 d . .
H47 H 0.1732(4) 0.6824(3) 0.0448(7) 0.076 Uiso 1 calc R .
C48 C 0.2346(4) 0.7008(3) 0.0835(7) 0.073(3) Uani 1 d . .
H48 H 0.2343(4) 0.7278(3) 0.0506(7) 0.087 Uiso 1 calc R .
C49 C 0.2707(3) 0.6889(3) 0.1346(8) 0.060(3) Uani 1 d . .
H49 H 0.2946(3) 0.7082(3) 0.1386(8) 0.072 Uiso 1 calc R .
C50 C 0.2726(3) 0.6487(2) 0.1807(7) 0.047(2) Uani 1 d . .
H50 H 0.2981(3) 0.6406(2) 0.2144(7) 0.056 Uiso 1 calc R .
C21 C 0.3145(2) 0.5553(2) -0.0188(5) 0.036(2) Uani 1 d . .
C22 C 0.3524(3) 0.5516(3) -0.0725(6) 0.044(2) Uani 1 d . .
H22 H 0.3686(3) 0.5254(3) -0.0685(6) 0.053 Uiso 1 calc R .
C23 C 0.3674(3) 0.5849(3) -0.1320(6) 0.046(2) Uani 1 d . .
H23 H 0.3939(3) 0.5821(3) -0.1658(6) 0.056 Uiso 1 calc R .
C24 C 0.3421(3) 0.6224(3) -0.1405(6) 0.052(2) Uani 1 d . .
H24 H 0.3513(3) 0.6449(3) -0.1825(6) 0.063 Uiso 1 calc R .
C25 C 0.3038(3) 0.6275(3) -0.0887(6) 0.050(2) Uani 1 d . .
H25 H 0.2874(3) 0.6535(3) -0.0937(6) 0.060 Uiso 1 calc R .
C26 C 0.2897(3) 0.5929(3) -0.0278(6) 0.044(2) Uani 1 d . .
H26 H 0.2632(3) 0.5956(3) 0.0067(6) 0.053 Uiso 1 calc R .
C27 C 0.3103(3) 0.4655(2) -0.0306(5) 0.037(2) Uani 1 d . .
C28 C 0.2885(3) 0.4676(3) -0.1185(7) 0.055(2) Uani 1 d . .
H28 H 0.2696(3) 0.4912(3) -0.1312(7) 0.067 Uiso 1 calc R .
C29 C 0.2943(4) 0.4349(3) -0.1889(7) 0.061(3) Uani 1 d . .
H29 H 0.2786(4) 0.4364(3) -0.2475(7) 0.073 Uiso 1 calc R .
C30 C 0.3226(3) 0.4009(3) -0.1725(6) 0.057(2) Uani 1 d . .
H30 H 0.3281(3) 0.3802(3) -0.2214(6) 0.068 Uiso 1 calc R .
C31 C 0.3427(3) 0.3975(3) -0.0852(6) 0.045(2) Uani 1 d . .
H31 H 0.3605(3) 0.3731(3) -0.0722(6) 0.054 Uiso 1 calc R .
C32 C 0.3372(3) 0.4302(2) -0.0130(5) 0.039(2) Uani 1 d . .
H32 H 0.3519(3) 0.4278(2) 0.0466(5) 0.047 Uiso 1 calc R .
C33 C 0.2434(2) 0.3928(2) 0.1820(6) 0.036(2) Uani 1 d . .
C34 C 0.2372(3) 0.3560(3) 0.2410(6) 0.046(2) Uani 1 d . .
H34 H 0.2300(3) 0.3596(3) 0.3067(6) 0.055 Uiso 1 calc R .
C35 C 0.2416(3) 0.3146(2) 0.2028(6) 0.047(2) Uani 1 d . .
H35 H 0.2367(3) 0.2902(2) 0.2431(6) 0.057 Uiso 1 calc R .
C36 C 0.2525(3) 0.3080(3) 0.1114(7) 0.049(2) Uani 1 d . .
H36 H 0.2565(3) 0.2793(3) 0.0883(7) 0.058 Uiso 1 calc R .
C37 C 0.2580(3) 0.3426(3) 0.0508(7) 0.050(2) Uani 1 d . .
H37 H 0.2648(3) 0.3379(3) -0.0148(7) 0.061 Uiso 1 calc R .
C38 C 0.2537(2) 0.3857(3) 0.0865(5) 0.039(2) Uani 1 d . .
H38 H 0.2579(2) 0.4096(3) 0.0447(5) 0.047 Uiso 1 calc R .
C39 C 0.1882(2) 0.4364(2) 0.3097(6) 0.036(2) Uani 1 d . .
C40 C 0.1867(3) 0.4398(3) 0.4092(7) 0.049(2) Uani 1 d . .
H40 H 0.2118(3) 0.4487(3) 0.4431(7) 0.059 Uiso 1 calc R .
C41 C 0.1485(3) 0.4304(3) 0.4605(7) 0.058(2) Uani 1 d . .
H41 H 0.1477(3) 0.4332(3) 0.5283(7) 0.070 Uiso 1 calc R .
C42 C 0.1120(3) 0.4169(3) 0.4102(8) 0.060(3) Uani 1 d . .
H42 H 0.0862(3) 0.4102(3) 0.4443(8) 0.072 Uiso 1 calc R .
C43 C 0.1127(3) 0.4129(3) 0.3117(8) 0.057(2) Uani 1 d . .
H43 H 0.0874(3) 0.4042(3) 0.2783(8) 0.068 Uiso 1 calc R .
C44 C 0.1501(3) 0.4217(3) 0.2621(7) 0.047(2) Uani 1 d . .
H44 H 0.1505(3) 0.4179(3) 0.1945(7) 0.056 Uiso 1 calc R .
O100 O 0.1947(7) 0.2795(7) 0.6861(14) 0.219(8) Uiso 1 d . .
N101 N 0.1701(4) 0.3433(4) 0.7395(9) 0.099(3) Uiso 1 d . .
C102 C 0.1693(7) 0.3107(7) 0.6816(14) 0.133(6) Uiso 1 d . .
C103 C 0.1972(6) 0.3453(6) 0.8219(14) 0.133(6) Uiso 1 d . .
C104 C 0.1431(11) 0.3809(11) 0.7106(23) 0.225(13) Uiso 1 d . .
O200 O 0.5222(4) 0.6148(4) 0.5918(8) 0.122(3) Uiso 1 d . .
N201 N 0.5474(4) 0.6052(4) 0.4383(9) 0.102(3) Uiso 1 d . .
C202 C 0.5488(6) 0.5967(6) 0.5310(12) 0.114(5) Uiso 1 d . .
C203 C 0.5773(5) 0.5799(5) 0.3744(12) 0.113(5) Uiso 1 d . .
C204 C 0.5121(6) 0.6365(7) 0.3936(14) 0.136(6) Uiso 1 d . .
O300 O 0.2501(3) 0.5029(3) -0.4223(5) 0.077(2) Uiso 1 d . .
N301 N 0.1949(7) 0.5207(8) -0.3069(15) 0.184(7) Uiso 1 d . .
C302 C 0.2222(9) 0.4955(8) -0.3813(19) 0.175(9) Uiso 1 d . .
C303 C 0.1501(9) 0.5086(8) -0.2591(20) 0.172(8) Uiso 1 d . .
C304 C 0.2009(19) 0.5741(19) -0.2858(42) 0.400(29) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -0.0483 2.7339 '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'
O O 0.0492 0.0322 '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'
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'
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
_geom_angle_publ_flag
C2 Mo1 C3 82.1(4) . . ?
C2 Mo1 C1 84.4(4) . . ?
C3 Mo1 C1 84.8(4) . . ?
C2 Mo1 P2 92.1(3) . . ?
C3 Mo1 P2 174.0(2) . . ?
C1 Mo1 P2 93.0(2) . . ?
C2 Mo1 P3 176.2(3) . . ?
C3 Mo1 P3 96.3(3) . . ?
C1 Mo1 P3 92.0(2) . . ?
P2 Mo1 P3 89.36(6) . . ?
C2 Mo1 P1 95.9(3) . . ?
C3 Mo1 P1 93.9(3) . . ?
C1 Mo1 P1 178.6(2) . . ?
P2 Mo1 P1 88.31(6) . . ?
P3 Mo1 P1 87.68(6) . . ?
C51 P3 C45 98.3(3) . . ?
C51 P3 C6 104.7(4) . . ?
C45 P3 C6 108.6(3) . . ?
C51 P3 Mo1 119.4(3) . . ?
C45 P3 Mo1 113.1(3) . . ?
C6 P3 Mo1 111.4(2) . . ?
C27 P1 C21 96.4(3) . . ?
C27 P1 C4 110.1(3) . . ?
C21 P1 C4 104.9(3) . . ?
C27 P1 Mo1 114.5(3) . . ?
C21 P1 Mo1 119.1(3) . . ?
C4 P1 Mo1 110.8(2) . . ?
C33 P2 C39 98.5(3) . . ?
C33 P2 C8 105.2(3) . . ?
C39 P2 C8 110.8(3) . . ?
C33 P2 Mo1 117.8(3) . . ?
C39 P2 Mo1 112.3(2) . . ?
C8 P2 Mo1 111.5(2) . . ?
O2 C2 Mo1 173.1(7) . . ?
O1 C1 Mo1 174.2(8) . . ?
O3 C3 Mo1 172.1(8) . . ?
C5 C4 C9 109.8(6) . . ?
C5 C4 C401 108.6(6) . . ?
C9 C4 C401 103.4(6) . . ?
C5 C4 P1 110.1(5) . . ?
C9 C4 P1 112.6(5) . . ?
C401 C4 P1 112.1(5) . . ?
C4 C5 C6 120.5(6) . . ?
C5 C6 C7 110.3(6) . . ?
C5 C6 C601 107.3(6) . . ?
C7 C6 C601 106.6(6) . . ?
C5 C6 P3 110.7(5) . . ?
C7 C6 P3 109.6(5) . . ?
C601 C6 P3 112.3(5) . . ?
C8 C7 C6 120.1(6) . . ?
C801 C8 C9 103.6(6) . . ?
C801 C8 C7 111.0(6) . . ?
C9 C8 C7 110.3(6) . . ?
C801 C8 P2 111.0(5) . . ?
C9 C8 P2 110.0(5) . . ?
C7 C8 P2 110.8(5) . . ?
C8 C9 C4 120.0(6) . . ?
C401 N402 C403 121.5(6) . . ?
O401 C401 N402 121.8(7) . . ?
O401 C401 C4 122.5(7) . . ?
N402 C401 C4 115.7(6) . . ?
N402 C403 C404 110.8(7) . . ?
N405 C404 C403 116.4(8) . . ?
C601 N602 C603 119.8(8) . . ?
O601 C601 N602 123.5(8) . . ?
O601 C601 C6 119.0(8) . . ?
N602 C601 C6 117.4(7) . . ?
C604 C603 N602 120.0(15) . . ?
C603 C604 N605 115.9(17) . . ?
C204 C641 N651 135.5(41) 4_656 . ?
C801 N802 C803 121.6(7) . . ?
O801 C801 N802 121.2(8) . . ?
O801 C801 C8 119.7(7) . . ?
N802 C801 C8 119.0(7) . . ?
N802 C803 C804 112.6(8) . . ?
N805 C804 C803 113.1(9) . . ?
C56 C51 C52 117.6(8) . . ?
C56 C51 P3 122.3(6) . . ?
C52 C51 P3 120.0(6) . . ?
C53 C52 C51 120.2(9) . . ?
C54 C53 C52 121.3(9) . . ?
C53 C54 C55 118.8(9) . . ?
C54 C55 C56 120.7(9) . . ?
C55 C56 C51 121.3(8) . . ?
C50 C45 C46 118.9(8) . . ?
C50 C45 P3 129.4(7) . . ?
C46 C45 P3 111.7(6) . . ?
C45 C46 C47 120.3(9) . . ?
C48 C47 C46 118.4(10) . . ?
C49 C48 C47 121.0(9) . . ?
C48 C49 C50 120.7(9) . . ?
C45 C50 C49 120.7(9) . . ?
C26 C21 C22 118.9(7) . . ?
C26 C21 P1 120.1(6) . . ?
C22 C21 P1 120.8(6) . . ?
C23 C22 C21 122.3(8) . . ?
C22 C23 C24 118.2(8) . . ?
C25 C24 C23 121.4(8) . . ?
C24 C25 C26 118.8(8) . . ?
C21 C26 C25 120.2(8) . . ?
C32 C27 C28 118.5(7) . . ?
C32 C27 P1 127.6(6) . . ?
C28 C27 P1 113.6(6) . . ?
C27 C28 C29 120.9(8) . . ?
C30 C29 C28 120.2(9) . . ?
C31 C30 C29 119.4(8) . . ?
C30 C31 C32 121.0(8) . . ?
C27 C32 C31 119.8(7) . . ?
C38 C33 C34 117.4(7) . . ?
C38 C33 P2 120.8(6) . . ?
C34 C33 P2 121.6(6) . . ?
C35 C34 C33 120.1(8) . . ?
C36 C35 C34 122.1(8) . . ?
C35 C36 C37 120.1(8) . . ?
C36 C37 C38 119.9(8) . . ?
C33 C38 C37 120.4(8) . . ?
C40 C39 C44 117.4(8) . . ?
C40 C39 P2 128.9(7) . . ?
C44 C39 P2 113.7(6) . . ?
C39 C40 C41 121.2(9) . . ?
C42 C41 C40 118.9(9) . . ?
C43 C42 C41 121.0(9) . . ?
C44 C43 C42 119.9(9) . . ?
C43 C44 C39 121.5(9) . . ?
C102 N101 C103 123.4(16) . . ?
C102 N101 C104 115.3(18) . . ?
C103 N101 C104 121.2(18) . . ?
O100 C102 N101 124.0(22) . . ?
C202 N201 C203 117.2(14) . . ?
C202 N201 C204 122.0(14) . . ?
C203 N201 C204 120.4(12) . . ?
N201 C202 O200 122.0(16) . . ?
N201 C204 C641 83.7(22) . 3_566 ?
C302 N301 C304 123.4(27) . . ?
C302 N301 C303 129.8(22) . . ?
C304 N301 C303 104.7(25) . . ?
O300 C302 N301 134.1(25) . . ?
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 C2 1.914(9) . ?
Mo1 C3 1.966(10) . ?
Mo1 C1 1.974(8) . ?
Mo1 P2 2.534(2) . ?
Mo1 P3 2.538(2) . ?
Mo1 P1 2.541(2) . ?
P3 C51 1.833(8) . ?
P3 C45 1.842(8) . ?
P3 C6 1.893(8) . ?
P1 C27 1.839(7) . ?
P1 C21 1.847(7) . ?
P1 C4 1.898(7) . ?
P2 C33 1.832(7) . ?
P2 C39 1.834(8) . ?
P2 C8 1.898(7) . ?
C2 O2 1.202(10) . ?
C1 O1 1.156(9) . ?
C3 O3 1.152(11) . ?
C4 C5 1.527(10) . ?
C4 C9 1.556(10) . ?
C4 C401 1.556(10) . ?
C5 C6 1.552(11) . ?
C6 C7 1.553(11) . ?
C6 C601 1.566(11) . ?
C7 C8 1.557(10) . ?
C8 C801 1.539(11) . ?
C8 C9 1.539(11) . ?
O401 C401 1.205(9) . ?
N405 C404 1.395(15) . ?
N402 C401 1.360(10) . ?
N402 C403 1.456(10) . ?
C403 C404 1.511(13) . ?
O601 C601 1.223(10) . ?
N602 C601 1.321(12) . ?
N602 C603 1.486(14) . ?
N605 C604 1.44(3) . ?
N651 C641 1.79(7) . ?
C603 C604 1.42(3) . ?
C641 C204 1.81(5) 4_656 ?
O801 C801 1.228(9) . ?
N802 C801 1.356(11) . ?
N802 C803 1.450(11) . ?
N805 C804 1.450(14) . ?
C803 C804 1.549(14) . ?
C51 C56 1.379(11) . ?
C51 C52 1.405(12) . ?
C52 C53 1.379(13) . ?
C53 C54 1.369(14) . ?
C54 C55 1.374(14) . ?
C55 C56 1.379(12) . ?
C45 C50 1.359(12) . ?
C45 C46 1.413(12) . ?
C46 C47 1.401(13) . ?
C47 C48 1.38(2) . ?
C48 C49 1.358(15) . ?
C49 C50 1.383(12) . ?
C21 C26 1.382(12) . ?
C21 C22 1.378(11) . ?
C22 C23 1.384(11) . ?
C23 C24 1.386(13) . ?
C24 C25 1.381(13) . ?
C25 C26 1.416(11) . ?
C27 C32 1.375(11) . ?
C27 C28 1.386(12) . ?
C28 C29 1.401(13) . ?
C29 C30 1.370(14) . ?
C30 C31 1.356(13) . ?
C31 C32 1.420(11) . ?
C33 C38 1.372(11) . ?
C33 C34 1.400(11) . ?
C34 C35 1.374(11) . ?
C35 C36 1.319(13) . ?
C36 C37 1.358(13) . ?
C37 C38 1.409(11) . ?
C39 C40 1.377(12) . ?
C39 C44 1.410(11) . ?
C40 C41 1.394(12) . ?
C41 C42 1.376(14) . ?
C42 C43 1.364(14) . ?
C43 C44 1.357(12) . ?
O100 C102 1.23(2) . ?
N101 C102 1.28(2) . ?
N101 C103 1.41(2) . ?
N101 C104 1.47(3) . ?
O200 C202 1.29(2) . ?
N201 C202 1.31(2) . ?
N201 C203 1.49(2) . ?
N201 C204 1.57(2) . ?
C204 C641 1.81(5) 3_566 ?
O300 C302 1.05(3) . ?
N301 C302 1.53(3) . ?
N301 C304 1.66(6) . ?
N301 C303 1.56(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 98.1(3) . . . . ?
C2 C3 C4 C5 -143.8(5) . . . . ?
C3 C4 C5 C6 66.4(6) . . . . ?
C4 C5 C6 C1 -48.0(8) . . . . ?
C5 C6 C1 C2 21.1(5) . . . . ?
C6 C1 C2 C3 -73.5(3) . . . . ?
