#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:34:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179067 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/29/4302944.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_4302944
loop_
_publ_author_name
'Patrick Achord'
'Etsuko Fujita'
'James T. Muckerman'
'Brian Scott'
'George C. Fortman'
'Manuel Temprado'
'Xiaochen Cai'
'Burjor Captain'
'Derek Isrow'
'John J. Weir'
'James Eric McDonough'
'Carl D. Hoff'
_publ_section_title
;
Experimental and Computational Studies of Binding of Dinitrogen, Nitriles,
Azides, Diazoalkanes, Pyridine, and Pyrazines to M(PR3)2(CO)3 (M = Mo, W; R
= Me,iPr).
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7891
_journal_page_last               7904
_journal_paper_doi               10.1021/ic900764e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C32 H57 Mo N O3 P2'
_chemical_formula_weight         661.67
_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                 110.3930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.3075(6)
_cell_length_b                   13.3565(4)
_cell_length_c                   27.8468(9)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.18
_cell_volume                     7079.7(4)
_computing_cell_refinement       'SAINT+  V7.46A (Bruker, 2007)'
_computing_data_collection       'APEX2 v2.2-0 (Bruker, 2007)'
_computing_data_reduction        'SAINT+  V7.46A (Bruker, 2007)'
_computing_molecular_graphics    'XSHELL v4.02 (Bruker, 2000)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            73860
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.8668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS 2007/4 Bruker)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         13919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                10187
_reflns_number_total             13919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900764e_si_002_2.cif
_cod_data_source_block           MokAdCN
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302944
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 0.087318(13) 0.290100(18) 0.730005(10) 0.03508(9) Uani 1 1 d . . .
Mo2 Mo 0.763978(14) 0.298273(19) 0.929605(10) 0.03891(10) Uani 1 1 d . . .
P1 P 0.13550(5) 0.28947(6) 0.65776(3) 0.0444(2) Uani 1 1 d . . .
P2 P 0.05302(4) 0.29411(5) 0.80890(3) 0.03637(18) Uani 1 1 d . . .
P3 P 0.75807(4) 0.48599(6) 0.91777(3) 0.0454(2) Uani 1 1 d . . .
P4 P 0.76577(5) 0.10886(7) 0.93099(3) 0.0497(2) Uani 1 1 d . . .
O11 O 0.06529(17) 0.0557(2) 0.71867(12) 0.0819(8) Uani 1 1 d . . .
O12 O 0.05959(19) 0.5228(2) 0.71532(13) 0.0904(10) Uani 1 1 d . . .
O13 O -0.06752(15) 0.2835(3) 0.65606(12) 0.0883(10) Uani 1 1 d . . .
O21 O 0.64856(16) 0.2819(2) 0.98158(13) 0.0833(9) Uani 1 1 d . . .
O22 O 0.90740(19) 0.2877(2) 0.91005(18) 0.1065(13) Uani 1 1 d . . .
O23 O 0.86110(19) 0.3338(3) 1.04203(12) 0.0993(11) Uani 1 1 d . . .
N1 N 0.19710(14) 0.29255(18) 0.78481(10) 0.0424(6) Uani 1 1 d . . .
N2 N 0.68772(16) 0.29051(18) 0.84999(11) 0.0488(7) Uani 1 1 d . . .
C11 C 0.07766(19) 0.1395(3) 0.72524(13) 0.0531(8) Uani 1 1 d . . .
C12 C 0.07422(18) 0.4401(3) 0.72298(13) 0.0514(8) Uani 1 1 d . . .
C13 C -0.00910(19) 0.2862(3) 0.68395(14) 0.0543(9) Uani 1 1 d . . .
C21 C 0.68762(19) 0.2910(3) 0.95994(14) 0.0533(9) Uani 1 1 d . . .
C22 C 0.8526(2) 0.2926(3) 0.91389(18) 0.0640(11) Uani 1 1 d . . .
C23 C 0.8252(2) 0.3177(3) 1.00006(15) 0.0598(9) Uani 1 1 d . . .
C31 C 0.1869(3) 0.1741(4) 0.65461(16) 0.0794(13) Uani 1 1 d . . .
H31 H 0.1527 0.1201 0.6506 0.095 Uiso 1 1 calc R . .
C32 C 0.2436(3) 0.1475(5) 0.70273(17) 0.1031(19) Uani 1 1 d . . .
H32A H 0.2593 0.0805 0.7003 0.155 Uiso 1 1 calc R . .
H32B H 0.2264 0.1517 0.7307 0.155 Uiso 1 1 calc R . .
H32C H 0.2822 0.1932 0.7085 0.155 Uiso 1 1 calc R . .
C33 C 0.2099(3) 0.1598(5) 0.60892(19) 0.118(2) Uani 1 1 d . . .
H33A H 0.2468 0.2064 0.6109 0.178 Uiso 1 1 calc R . .
H33B H 0.1708 0.1713 0.5780 0.178 Uiso 1 1 calc R . .
H33C H 0.2268 0.0927 0.6089 0.178 Uiso 1 1 calc R . .
C34 C 0.1826(2) 0.4060(3) 0.65201(15) 0.0715(11) Uani 1 1 d . . .
H34 H 0.1483 0.4596 0.6486 0.086 Uiso 1 1 calc R . .
C35 C 0.2429(3) 0.4316(4) 0.70062(18) 0.1069(19) Uani 1 1 d . . .
H35A H 0.2787 0.3813 0.7071 0.160 Uiso 1 1 calc R . .
H35B H 0.2262 0.4341 0.7289 0.160 Uiso 1 1 calc R . .
H35C H 0.2621 0.4955 0.6968 0.160 Uiso 1 1 calc R . .
C36 C 0.2046(3) 0.4185(5) 0.6059(2) 0.120(2) Uani 1 1 d . . .
H36A H 0.2220 0.4853 0.6054 0.179 Uiso 1 1 calc R . .
H36B H 0.1650 0.4072 0.5752 0.179 Uiso 1 1 calc R . .
H36C H 0.2410 0.3712 0.6077 0.179 Uiso 1 1 calc R . .
C37 C 0.0685(2) 0.2850(3) 0.59187(14) 0.0612(10) Uani 1 1 d . . .
H37 H 0.0936 0.2842 0.5675 0.073 Uiso 1 1 calc R . .
C38 C 0.0252(3) 0.1886(3) 0.58412(18) 0.0858(14) Uani 1 1 d . . .
H38A H 0.0107 0.1781 0.6131 0.129 Uiso 1 1 calc R . .
H38B H 0.0532 0.1330 0.5808 0.129 Uiso 1 1 calc R . .
H38C H -0.0156 0.1944 0.5536 0.129 Uiso 1 1 calc R . .
C39 C 0.0213(2) 0.3779(3) 0.58055(16) 0.0803(12) Uani 1 1 d . . .
H39A H -0.0153 0.3704 0.5478 0.120 Uiso 1 1 calc R . .
H39B H 0.0488 0.4361 0.5801 0.120 Uiso 1 1 calc R . .
H39C H 0.0009 0.3854 0.6067 0.120 Uiso 1 1 calc R . .
C40 C 0.1005(3) 0.2083(3) 0.8629(2) 0.0902(17) Uani 1 1 d . . .
H40 H 0.1382 0.2508 0.8851 0.108 Uiso 1 1 calc R . .
C41 C 0.0611(3) 0.1759(4) 0.89893(19) 0.0910(16) Uani 1 1 d . . .
H41A H 0.0234 0.1315 0.8810 0.137 Uiso 1 1 calc R . .
H41B H 0.0424 0.2340 0.9099 0.137 Uiso 1 1 calc R . .
H41C H 0.0931 0.1422 0.9282 0.137 Uiso 1 1 calc R . .
C42 C 0.1388(2) 0.1244(3) 0.85181(17) 0.0729(11) Uani 1 1 d . . .
H42A H 0.1709 0.0978 0.8833 0.109 Uiso 1 1 calc R . .
H42B H 0.1645 0.1468 0.8307 0.109 Uiso 1 1 calc R . .
H42C H 0.1062 0.0732 0.8341 0.109 Uiso 1 1 calc R . .
C43 C 0.0676(2) 0.4188(3) 0.84188(15) 0.0591(9) Uani 1 1 d . . .
H43 H 0.0375 0.4650 0.8162 0.071 Uiso 1 1 calc R . .
C44 C 0.1400(2) 0.4598(3) 0.85421(17) 0.0691(11) Uani 1 1 d . . .
H44A H 0.1408 0.5285 0.8646 0.104 Uiso 1 1 calc R . .
H44B H 0.1534 0.4556 0.8244 0.104 Uiso 1 1 calc R . .
H44C H 0.1723 0.4216 0.8815 0.104 Uiso 1 1 calc R . .
C45 C 0.0432(2) 0.4299(3) 0.88810(15) 0.0670(10) Uani 1 1 d . . .
H45A H 0.0704 0.3864 0.9152 0.101 Uiso 1 1 calc R . .
H45B H -0.0056 0.4124 0.8781 0.101 Uiso 1 1 calc R . .
H45C H 0.0496 0.4980 0.8999 0.101 Uiso 1 1 calc R . .
C46 C -0.0408(2) 0.2737(3) 0.79861(16) 0.0693(12) Uani 1 1 d . . .
H46 H -0.0458 0.2730 0.8324 0.083 Uiso 1 1 calc R . .
C47 C -0.0881(2) 0.3550(5) 0.76768(19) 0.110(2) Uani 1 1 d . . .
H47A H -0.0904 0.3507 0.7327 0.165 Uiso 1 1 calc R . .
H47B H -0.0696 0.4192 0.7814 0.165 Uiso 1 1 calc R . .
H47C H -0.1343 0.3470 0.7692 0.165 Uiso 1 1 calc R . .
C48 C -0.0629(3) 0.1684(4) 0.7743(2) 0.0984(17) Uani 1 1 d . . .
H48A H -0.1064 0.1491 0.7779 0.148 Uiso 1 1 calc R . .
H48B H -0.0272 0.1205 0.7913 0.148 Uiso 1 1 calc R . .
H48C H -0.0687 0.1709 0.7386 0.148 Uiso 1 1 calc R . .
C49 C 0.25320(18) 0.2918(2) 0.81340(13) 0.0439(7) Uani 1 1 d . . .
C50 C 0.32580(17) 0.2894(2) 0.84988(12) 0.0437(7) Uani 1 1 d . . .
C51 C 0.3633(2) 0.1976(3) 0.8398(2) 0.0899(17) Uani 1 1 d . . .
H51A H 0.3627 0.1989 0.8048 0.108 Uiso 1 1 calc R . .
H51B H 0.3395 0.1373 0.8443 0.108 Uiso 1 1 calc R . .
C52 C 0.3630(2) 0.3850(4) 0.84376(19) 0.0879(15) Uani 1 1 d . . .
H52A H 0.3381 0.4430 0.8498 0.105 Uiso 1 1 calc R . .
H52B H 0.3640 0.3893 0.8093 0.105 Uiso 1 1 calc R . .
C53 C 0.3251(2) 0.2841(4) 0.90464(16) 0.0808(14) Uani 1 1 d . . .
H53A H 0.3008 0.2242 0.9090 0.097 Uiso 1 1 calc R . .
H53B H 0.3010 0.3419 0.9117 0.097 Uiso 1 1 calc R . .
C54 C 0.4403(3) 0.1976(4) 0.8776(2) 0.103(2) Uani 1 1 d . . .
H54 H 0.4656 0.1398 0.8711 0.124 Uiso 1 1 calc R . .
C55 C 0.4751(3) 0.2933(6) 0.8708(2) 0.122(3) Uani 1 1 d . . .
H55A H 0.5241 0.2924 0.8928 0.146 Uiso 1 1 calc R . .
H55B H 0.4733 0.2983 0.8356 0.146 Uiso 1 1 calc R . .
C56 C 0.4396(2) 0.3827(4) 0.8835(2) 0.0972(17) Uani 1 1 d . . .
H56 H 0.4645 0.4438 0.8803 0.117 Uiso 1 1 calc R . .
C57 C 0.4381(3) 0.3756(4) 0.93581(19) 0.0941(16) Uani 1 1 d . . .
H57A H 0.4134 0.4329 0.9427 0.113 Uiso 1 1 calc R . .
H57B H 0.4857 0.3762 0.9603 0.113 Uiso 1 1 calc R . .
C58 C 0.4024(2) 0.2822(4) 0.94173(16) 0.0803(14) Uani 1 1 d . . .
H58 H 0.4028 0.2784 0.9770 0.096 Uiso 1 1 calc R . .
C59 C 0.4391(3) 0.1931(4) 0.9314(2) 0.0951(17) Uani 1 1 d . . .
H59A H 0.4151 0.1328 0.9356 0.114 Uiso 1 1 calc R . .
H59B H 0.4868 0.1909 0.9557 0.114 Uiso 1 1 calc R . .
C61 C 0.6828(2) 0.5505(3) 0.92855(18) 0.0742(12) Uani 1 1 d . . .
H61 H 0.6850 0.6218 0.9210 0.089 Uiso 1 1 calc R . .
C62 C 0.6890(3) 0.5401(4) 0.9849(2) 0.119(2) Uani 1 1 d . . .
H62A H 0.6470 0.5652 0.9891 0.179 Uiso 1 1 calc R . .
H62B H 0.7287 0.5778 1.0061 0.179 Uiso 1 1 calc R . .
H62C H 0.6951 0.4709 0.9947 0.179 Uiso 1 1 calc R . .
C63 C 0.6135(2) 0.5092(4) 0.8929(2) 0.0898(15) Uani 1 1 d . . .
H63A H 0.6121 0.4382 0.8976 0.135 Uiso 1 1 calc R . .
H63B H 0.6089 0.5231 0.8580 0.135 Uiso 1 1 calc R . .
H63C H 0.5755 0.5403 0.9003 0.135 Uiso 1 1 calc R . .
C64 C 0.7438(2) 0.5286(3) 0.85098(14) 0.0617(9) Uani 1 1 d . . .
H64 H 0.6971 0.5031 0.8308 0.074 Uiso 1 1 calc R . .
C65 C 0.7391(3) 0.6411(3) 0.84060(18) 0.0878(14) Uani 1 1 d . . .
H65A H 0.7849 0.6705 0.8556 0.132 Uiso 1 1 calc R . .
H65B H 0.7076 0.6708 0.8554 0.132 Uiso 1 1 calc R . .
H65C H 0.7219 0.6526 0.8043 0.132 Uiso 1 1 calc R . .
C66 C 0.7928(3) 0.4796(4) 0.82707(17) 0.0864(14) Uani 1 1 d . . .
H66A H 0.7764 0.4936 0.7910 0.130 Uiso 1 1 calc R . .
H66B H 0.7935 0.4086 0.8324 0.130 Uiso 1 1 calc R . .
H66C H 0.8394 0.5059 0.8428 0.130 Uiso 1 1 calc R . .
C67 C 0.8344(2) 0.5577(3) 0.96268(16) 0.0759(12) Uani 1 1 d . . .
H67 H 0.8401 0.5318 0.9968 0.091 Uiso 1 1 calc R . .
C68 C 0.8273(3) 0.6706(4) 0.9670(2) 0.119(2) Uani 1 1 d . . .
H68A H 0.8612 0.6937 0.9986 0.178 Uiso 1 1 calc R . .
H68B H 0.7809 0.6863 0.9663 0.178 Uiso 1 1 calc R . .
H68C H 0.8355 0.7029 0.9388 0.178 Uiso 1 1 calc R . .
C69 C 0.9032(2) 0.5332(5) 0.9551(2) 0.118(2) Uani 1 1 d . . .
H69A H 0.9027 0.5610 0.9232 0.176 Uiso 1 1 calc R . .
H69B H 0.9086 0.4618 0.9545 0.176 Uiso 1 1 calc R . .
H69C H 0.9416 0.5612 0.9827 0.176 Uiso 1 1 calc R . .
C70 C 0.6890(2) 0.0507(3) 0.9435(2) 0.0822(13) Uani 1 1 d . . .
H70 H 0.6857 0.0881 0.9728 0.099 Uiso 1 1 calc R . .
C71 C 0.6211(2) 0.0731(4) 0.9008(2) 0.117(2) Uani 1 1 d . . .
H71A H 0.6186 0.0345 0.8711 0.176 Uiso 1 1 calc R . .
H71B H 0.6191 0.1431 0.8926 0.176 Uiso 1 1 calc R . .
H71C H 0.5824 0.0559 0.9114 0.176 Uiso 1 1 calc R . .
C72 C 0.6925(3) -0.0589(4) 0.9600(3) 0.129(2) Uani 1 1 d . . .
H72A H 0.6562 -0.0720 0.9738 0.194 Uiso 1 1 calc R . .
H72B H 0.7375 -0.0722 0.9856 0.194 Uiso 1 1 calc R . .
H72C H 0.6860 -0.1013 0.9308 0.194 Uiso 1 1 calc R . .
C73 C 0.7623(5) 0.0474(4) 0.8702(2) 0.140(3) Uani 1 1 d . . .
H73 H 0.7118 0.0509 0.8508 0.168 Uiso 1 1 calc R . .
C74 C 0.7889(4) 0.0964(4) 0.8363(2) 0.144(3) Uani 1 1 d . . .
H74A H 0.8391 0.0892 0.8482 0.217 Uiso 1 1 calc R . .
H74B H 0.7770 0.1662 0.8348 0.217 Uiso 1 1 calc R . .
H74C H 0.7689 0.0674 0.8028 0.217 Uiso 1 1 calc R . .
C75 C 0.7735(6) -0.0661(4) 0.8727(3) 0.201(5) Uani 1 1 d . . .
H75A H 0.7377 -0.0977 0.8827 0.301 Uiso 1 1 calc R . .
H75B H 0.8188 -0.0814 0.8974 0.301 Uiso 1 1 calc R . .
H75C H 0.7708 -0.0904 0.8397 0.301 Uiso 1 1 calc R . .
C76 C 0.8398(2) 0.0495(3) 0.9830(2) 0.0852(14) Uani 1 1 d . . .
H76 H 0.8348 -0.0233 0.9788 0.102 Uiso 1 1 calc R . .
C77 C 0.8365(3) 0.0759(4) 1.0356(2) 0.117(2) Uani 1 1 d . . .
H77A H 0.8771 0.0494 1.0620 0.176 Uiso 1 1 calc R . .
H77B H 0.7948 0.0476 1.0389 0.176 Uiso 1 1 calc R . .
H77C H 0.8355 0.1474 1.0391 0.176 Uiso 1 1 calc R . .
C78 C 0.9104(3) 0.0785(6) 0.9801(3) 0.186(4) Uani 1 1 d . . .
H78A H 0.9158 0.1499 0.9829 0.280 Uiso 1 1 calc R . .
H78B H 0.9129 0.0569 0.9479 0.280 Uiso 1 1 calc R . .
H78C H 0.9472 0.0471 1.0075 0.280 Uiso 1 1 calc R . .
C79 C 0.6470(2) 0.2889(2) 0.80967(14) 0.0496(8) Uani 1 1 d . . .
C80 C 0.59417(19) 0.2874(2) 0.75759(13) 0.0482(8) Uani 1 1 d . . .
C81 C 0.5493(3) 0.3812(3) 0.74944(18) 0.0935(15) Uani 1 1 d . . .
H81A H 0.5787 0.4402 0.7540 0.112 Uiso 1 1 calc R . .
H81B H 0.5256 0.3836 0.7742 0.112 Uiso 1 1 calc R . .
C82 C 0.6307(3) 0.2833(5) 0.71916(18) 0.0990(19) Uani 1 1 d . . .
H82A H 0.6600 0.2239 0.7249 0.119 Uiso 1 1 calc R . .
H82B H 0.6606 0.3416 0.7229 0.119 Uiso 1 1 calc R . .
C83 C 0.5465(3) 0.1966(3) 0.7514(2) 0.0982(18) Uani 1 1 d . . .
H83A H 0.5232 0.1993 0.7764 0.118 Uiso 1 1 calc R . .
H83B H 0.5742 0.1357 0.7572 0.118 Uiso 1 1 calc R . .
C84 C 0.4928(3) 0.3792(4) 0.6927(2) 0.1007(17) Uani 1 1 d . . .
H84 H 0.4637 0.4397 0.6861 0.121 Uiso 1 1 calc R . .
C85 C 0.5332(3) 0.3748(4) 0.6584(2) 0.1077(19) Uani 1 1 d . . .
H85A H 0.5653 0.4311 0.6655 0.129 Uiso 1 1 calc R . .
H85B H 0.5013 0.3811 0.6232 0.129 Uiso 1 1 calc R . .
C86 C 0.5738(3) 0.2805(5) 0.6636(2) 0.1026(19) Uani 1 1 d . . .
H86 H 0.5966 0.2777 0.6379 0.123 Uiso 1 1 calc R . .
C87 C 0.5298(4) 0.1905(4) 0.6600(2) 0.109(2) Uani 1 1 d . . .
H87A H 0.5596 0.1316 0.6680 0.131 Uiso 1 1 calc R . .
H87B H 0.4972 0.1838 0.6252 0.131 Uiso 1 1 calc R . .
C88 C 0.4898(3) 0.1958(4) 0.6955(2) 0.0969(18) Uani 1 1 d . . .
H88 H 0.4589 0.1375 0.6908 0.116 Uiso 1 1 calc R . .
C89 C 0.4493(3) 0.2894(5) 0.6903(3) 0.113(2) Uani 1 1 d . . .
H89A H 0.4105 0.2888 0.6579 0.136 Uiso 1 1 calc R . .
H89B H 0.4298 0.2928 0.7175 0.136 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
C13 Mo1 C12 83.88(15) . . ?
C13 Mo1 C11 82.95(15) . . ?
C12 Mo1 C11 166.81(16) . . ?
C13 Mo1 N1 178.25(12) . . ?
C12 Mo1 N1 96.82(12) . . ?
C11 Mo1 N1 96.37(12) . . ?
C13 Mo1 P1 93.18(11) . . ?
C12 Mo1 P1 90.04(9) . . ?
C11 Mo1 P1 90.00(9) . . ?
N1 Mo1 P1 88.43(7) . . ?
C13 Mo1 P2 93.16(11) . . ?
C12 Mo1 P2 89.79(9) . . ?
C11 Mo1 P2 91.62(9) . . ?
N1 Mo1 P2 85.24(7) . . ?
P1 Mo1 P2 173.60(3) . . ?
C23 Mo2 C22 85.30(18) . . ?
C23 Mo2 C21 84.11(16) . . ?
C22 Mo2 C21 167.61(16) . . ?
C23 Mo2 N2 173.85(13) . . ?
C22 Mo2 N2 98.50(16) . . ?
C21 Mo2 N2 92.61(13) . . ?
C23 Mo2 P3 89.07(12) . . ?
C22 Mo2 P3 90.82(10) . . ?
C21 Mo2 P3 95.42(10) . . ?
N2 Mo2 P3 86.05(7) . . ?
C23 Mo2 P4 96.76(12) . . ?
C22 Mo2 P4 87.50(10) . . ?
C21 Mo2 P4 87.38(10) . . ?
N2 Mo2 P4 88.27(7) . . ?
P3 Mo2 P4 173.78(3) . . ?
C34 P1 C37 99.36(18) . . ?
C34 P1 C31 111.8(2) . . ?
C37 P1 C31 98.87(18) . . ?
C34 P1 Mo1 114.75(13) . . ?
C37 P1 Mo1 115.55(14) . . ?
C31 P1 Mo1 114.54(14) . . ?
C46 P2 C40 104.5(2) . . ?
C46 P2 C43 100.68(18) . . ?
C40 P2 C43 101.6(2) . . ?
C46 P2 Mo1 116.38(13) . . ?
C40 P2 Mo1 117.74(14) . . ?
C43 P2 Mo1 113.62(11) . . ?
C61 P3 C64 99.70(19) . . ?
C61 P3 C67 100.9(2) . . ?
C64 P3 C67 108.2(2) . . ?
C61 P3 Mo2 116.17(14) . . ?
C64 P3 Mo2 114.57(13) . . ?
C67 P3 Mo2 115.37(13) . . ?
C73 P4 C76 106.5(3) . . ?
C73 P4 C70 102.4(3) . . ?
C76 P4 C70 100.1(2) . . ?
C73 P4 Mo2 115.58(17) . . ?
C76 P4 Mo2 116.16(17) . . ?
C70 P4 Mo2 114.05(14) . . ?
C49 N1 Mo1 178.4(3) . . ?
C79 N2 Mo2 177.4(3) . . ?
O11 C11 Mo1 172.7(4) . . ?
O12 C12 Mo1 172.5(4) . . ?
O13 C13 Mo1 179.7(4) . . ?
O21 C21 Mo2 173.1(3) . . ?
O22 C22 Mo2 173.0(4) . . ?
O23 C23 Mo2 177.0(4) . . ?
C32 C31 C33 111.2(4) . . ?
C32 C31 P1 115.2(3) . . ?
C33 C31 P1 118.8(3) . . ?
C36 C34 C35 110.4(4) . . ?
C36 C34 P1 118.6(3) . . ?
C35 C34 P1 113.0(3) . . ?
C38 C37 C39 111.3(4) . . ?
C38 C37 P1 110.6(3) . . ?
C39 C37 P1 111.5(3) . . ?
C42 C40 C41 110.9(3) . . ?
C42 C40 P2 117.7(3) . . ?
C41 C40 P2 117.0(3) . . ?
C44 C43 C45 110.5(3) . . ?
C44 C43 P2 114.4(3) . . ?
C45 C43 P2 117.0(3) . . ?
C47 C46 C48 111.9(4) . . ?
C47 C46 P2 113.6(3) . . ?
C48 C46 P2 109.0(3) . . ?
N1 C49 C50 179.1(4) . . ?
C49 C50 C51 109.6(3) . . ?
C49 C50 C52 108.7(3) . . ?
C51 C50 C52 110.8(4) . . ?
C49 C50 C53 109.5(3) . . ?
C51 C50 C53 109.0(3) . . ?
C52 C50 C53 109.1(3) . . ?
C50 C51 C54 109.0(3) . . ?
C50 C52 C56 108.3(3) . . ?
C50 C53 C58 107.8(3) . . ?
C55 C54 C59 109.4(4) . . ?
C55 C54 C51 108.7(5) . . ?
C59 C54 C51 108.4(5) . . ?
C56 C55 C54 111.0(4) . . ?
C57 C56 C55 111.2(5) . . ?
C57 C56 C52 110.1(4) . . ?
C55 C56 C52 106.9(5) . . ?
C56 C57 C58 110.2(4) . . ?
C57 C58 C59 110.8(5) . . ?
C57 C58 C53 109.5(4) . . ?
C59 C58 C53 110.1(4) . . ?
C58 C59 C54 110.1(4) . . ?
C63 C61 C62 111.3(4) . . ?
C63 C61 P3 110.6(3) . . ?
C62 C61 P3 110.0(3) . . ?
C66 C64 C65 110.3(4) . . ?
C66 C64 P3 114.0(3) . . ?
C65 C64 P3 117.8(3) . . ?
C69 C67 C68 109.9(4) . . ?
C69 C67 P3 112.4(3) . . ?
C68 C67 P3 118.6(3) . . ?
C71 C70 C72 111.2(4) . . ?
C71 C70 P4 111.3(3) . . ?
C72 C70 P4 119.8(3) . . ?
C74 C73 C75 114.0(5) . . ?
C74 C73 P4 120.3(4) . . ?
C75 C73 P4 115.9(4) . . ?
C78 C76 C77 110.6(5) . . ?
C78 C76 P4 111.8(4) . . ?
C77 C76 P4 110.7(3) . . ?
N2 C79 C80 179.6(4) . . ?
C79 C80 C82 109.3(3) . . ?
C79 C80 C81 109.2(3) . . ?
C82 C80 C81 110.1(4) . . ?
C79 C80 C83 109.7(3) . . ?
C82 C80 C83 110.0(4) . . ?
C81 C80 C83 108.4(4) . . ?
C80 C81 C84 108.7(3) . . ?
C80 C82 C86 108.9(4) . . ?
C80 C83 C88 109.4(4) . . ?
C85 C84 C89 113.7(5) . . ?
C85 C84 C81 105.9(5) . . ?
C89 C84 C81 105.7(5) . . ?
C84 C85 C86 112.8(4) . . ?
C87 C86 C85 112.4(5) . . ?
C87 C86 C82 107.7(5) . . ?
C85 C86 C82 105.6(5) . . ?
C86 C87 C88 112.0(4) . . ?
C89 C88 C87 113.0(5) . . ?
C89 C88 C83 106.2(5) . . ?
C87 C88 C83 106.1(5) . . ?
C84 C89 C88 112.3(5) . . ?
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 C13 1.932(4) . ?
Mo1 C12 2.021(4) . ?
Mo1 C11 2.021(4) . ?
Mo1 N1 2.220(3) . ?
Mo1 P1 2.5253(8) . ?
Mo1 P2 2.5262(8) . ?
Mo2 C23 1.939(4) . ?
Mo2 C22 1.997(4) . ?
Mo2 C21 2.010(4) . ?
Mo2 N2 2.221(3) . ?
Mo2 P3 2.5262(9) . ?
Mo2 P4 2.5303(10) . ?
P1 C34 1.863(4) . ?
P1 C37 1.866(4) . ?
P1 C31 1.881(4) . ?
P2 C46 1.845(4) . ?
P2 C40 1.870(4) . ?
P2 C43 1.875(4) . ?
P3 C61 1.867(4) . ?
P3 C64 1.869(4) . ?
P3 C67 1.880(4) . ?
P4 C73 1.860(5) . ?
P4 C76 1.863(4) . ?
P4 C70 1.879(4) . ?
O11 C11 1.147(4) . ?
O12 C12 1.144(4) . ?
O13 C13 1.170(4) . ?
O21 C21 1.158(4) . ?
O22 C22 1.156(5) . ?
O23 C23 1.162(4) . ?
N1 C49 1.140(4) . ?
N2 C79 1.139(4) . ?
C31 C32 1.474(6) . ?
C31 C33 1.513(6) . ?
C34 C36 1.510(6) . ?
C34 C35 1.515(6) . ?
C37 C38 1.531(6) . ?
C37 C39 1.532(5) . ?
C40 C42 1.458(5) . ?
C40 C41 1.546(6) . ?
C43 C44 1.492(5) . ?
C43 C45 1.539(5) . ?
C46 C47 1.505(7) . ?
C46 C48 1.558(7) . ?
C49 C50 1.471(5) . ?
C50 C51 1.521(5) . ?
C50 C52 1.522(5) . ?
C50 C53 1.531(5) . ?
C51 C54 1.551(6) . ?
C52 C56 1.565(6) . ?
C53 C58 1.549(6) . ?
C54 C55 1.506(8) . ?
C54 C59 1.507(8) . ?
C55 C56 1.500(8) . ?
C56 C57 1.470(7) . ?
C57 C58 1.480(7) . ?
C58 C59 1.484(7) . ?
C61 C63 1.516(6) . ?
C61 C62 1.535(6) . ?
C64 C66 1.523(6) . ?
C64 C65 1.527(6) . ?
C67 C69 1.520(7) . ?
C67 C68 1.522(6) . ?
C70 C71 1.504(6) . ?
C70 C72 1.529(6) . ?
C73 C74 1.404(7) . ?
C73 C75 1.531(7) . ?
C76 C78 1.516(7) . ?
C76 C77 1.531(7) . ?
C79 C80 1.473(5) . ?
C80 C82 1.502(6) . ?
C80 C81 1.519(5) . ?
C80 C83 1.524(5) . ?
C81 C84 1.597(7) . ?
C82 C86 1.575(7) . ?
C83 C88 1.581(7) . ?
C84 C85 1.462(8) . ?
C84 C89 1.476(7) . ?
C85 C86 1.486(8) . ?
C86 C87 1.480(8) . ?
C87 C88 1.482(9) . ?
C88 C89 1.477(7) . ?
