#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:34:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179067 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/29/4302943.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_4302943
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                 110.7249(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.3024(5)
_cell_length_b                   13.3604(3)
_cell_length_c                   27.8332(6)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.21
_cell_volume                     7061.2(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            73910
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_correction_T_min  0.8911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS 2007/4 Bruker)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         17880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0402
_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)+(0.0669P)²+3.7384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                12946
_reflns_number_total             17880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900764e_si_002_1.cif
_cod_data_source_block           MokAdNC
_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               4302943
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 0.087521(10) 0.288877(15) 0.729617(8) 0.03268(6) Uani 1 1 d . . .
Mo2 Mo 0.763856(11) 0.297895(16) 0.929247(8) 0.03667(7) Uani 1 1 d . . .
P1 P 0.13409(4) 0.28824(5) 0.65688(3) 0.04073(15) Uani 1 1 d . . .
P2 P 0.05331(3) 0.29274(4) 0.80829(2) 0.03411(13) Uani 1 1 d . . .
P3 P 0.75793(4) 0.48522(5) 0.91738(3) 0.04358(16) Uani 1 1 d . . .
P4 P 0.76736(4) 0.10934(6) 0.93203(3) 0.04821(17) Uani 1 1 d . . .
O11 O 0.07156(15) 0.05322(17) 0.72049(10) 0.0794(7) Uani 1 1 d . . .
O12 O 0.06740(17) 0.52345(18) 0.71801(11) 0.0874(8) Uani 1 1 d . . .
O13 O -0.06984(12) 0.2822(2) 0.65505(10) 0.0872(9) Uani 1 1 d . . .
O21 O 0.64457(14) 0.2805(2) 0.97720(11) 0.0788(8) Uani 1 1 d . . .
O22 O 0.90382(16) 0.2861(2) 0.90481(15) 0.1068(11) Uani 1 1 d . . .
O23 O 0.86117(17) 0.3382(2) 1.04312(10) 0.1033(10) Uani 1 1 d . . .
C49 C 0.19364(13) 0.29095(18) 0.78278(10) 0.0386(5) Uani 1 1 d . . .
C79 C 0.68991(15) 0.29034(19) 0.85254(11) 0.0446(6) Uani 1 1 d . . .
C11 C 0.08073(15) 0.1378(2) 0.72578(11) 0.0482(6) Uani 1 1 d . . .
C12 C 0.07797(15) 0.4398(2) 0.72402(11) 0.0485(6) Uani 1 1 d . . .
C13 C -0.01146(16) 0.2853(2) 0.68257(11) 0.0534(7) Uani 1 1 d . . .
C21 C 0.68591(16) 0.2900(2) 0.95790(11) 0.0510(7) Uani 1 1 d . . .
C22 C 0.85092(18) 0.2919(2) 0.91100(14) 0.0613(8) Uani 1 1 d . . .
C23 C 0.82609(17) 0.3201(2) 1.00130(12) 0.0585(8) Uani 1 1 d . . .
C31 C 0.18455(19) 0.1724(3) 0.65316(12) 0.0638(8) Uani 1 1 d . . .
H31 H 0.1511 0.1177 0.6501 0.077 Uiso 1 1 calc R . .
C32 C 0.2447(2) 0.1489(4) 0.70122(14) 0.0915(14) Uani 1 1 d . . .
H32A H 0.2622 0.0831 0.6987 0.137 Uiso 1 1 calc R . .
H32B H 0.2291 0.1513 0.7300 0.137 Uiso 1 1 calc R . .
H32C H 0.2815 0.1971 0.7060 0.137 Uiso 1 1 calc R . .
C33 C 0.2067(3) 0.1590(4) 0.60670(16) 0.1073(17) Uani 1 1 d . . .
H33A H 0.2450 0.2034 0.6095 0.161 Uiso 1 1 calc R . .
H33B H 0.1676 0.1740 0.5760 0.161 Uiso 1 1 calc R . .
H33C H 0.2214 0.0911 0.6054 0.161 Uiso 1 1 calc R . .
C34 C 0.18206(18) 0.4046(3) 0.65133(12) 0.0622(8) Uani 1 1 d . . .
H34 H 0.1486 0.4588 0.6490 0.075 Uiso 1 1 calc R . .
C35 C 0.2446(2) 0.4281(4) 0.69931(15) 0.0991(15) Uani 1 1 d . . .
H35A H 0.2804 0.3782 0.7040 0.149 Uiso 1 1 calc R . .
H35B H 0.2300 0.4282 0.7286 0.149 Uiso 1 1 calc R . .
H35C H 0.2631 0.4927 0.6958 0.149 Uiso 1 1 calc R . .
C36 C 0.2018(3) 0.4175(4) 0.60391(17) 0.1097(17) Uani 1 1 d . . .
H36A H 0.2161 0.4854 0.6020 0.165 Uiso 1 1 calc R . .
H36B H 0.1619 0.4020 0.5738 0.165 Uiso 1 1 calc R . .
H36C H 0.2399 0.3731 0.6060 0.165 Uiso 1 1 calc R . .
C37 C 0.06644(18) 0.2850(2) 0.59093(11) 0.0563(8) Uani 1 1 d . . .
H37 H 0.0910 0.2843 0.5663 0.068 Uiso 1 1 calc R . .
C38 C 0.0214(2) 0.1894(3) 0.58275(14) 0.0762(11) Uani 1 1 d . . .
H38A H 0.0064 0.1798 0.6115 0.114 Uiso 1 1 calc R . .
H38B H 0.0488 0.1328 0.5797 0.114 Uiso 1 1 calc R . .
H38C H -0.0191 0.1959 0.5519 0.114 Uiso 1 1 calc R . .
C39 C 0.0186(2) 0.3778(3) 0.57990(13) 0.0728(10) Uani 1 1 d . . .
H39A H -0.0186 0.3700 0.5473 0.109 Uiso 1 1 calc R . .
H39B H 0.0458 0.4362 0.5792 0.109 Uiso 1 1 calc R . .
H39C H -0.0011 0.3850 0.6064 0.109 Uiso 1 1 calc R . .
C40 C 0.1034(2) 0.2096(3) 0.86408(14) 0.0698(10) Uani 1 1 d . . .
H40 H 0.1417 0.2517 0.8861 0.084 Uiso 1 1 calc R . .
C41 C 0.0621(3) 0.1763(3) 0.89917(16) 0.0885(14) Uani 1 1 d . . .
H41A H 0.0255 0.1305 0.8807 0.133 Uiso 1 1 calc R . .
H41B H 0.0417 0.2339 0.9091 0.133 Uiso 1 1 calc R . .
H41C H 0.0938 0.1440 0.9293 0.133 Uiso 1 1 calc R . .
C42 C 0.13897(18) 0.1222(2) 0.85173(14) 0.0675(9) Uani 1 1 d . . .
H42A H 0.1694 0.0919 0.8830 0.101 Uiso 1 1 calc R . .
H42B H 0.1663 0.1434 0.8316 0.101 Uiso 1 1 calc R . .
H42C H 0.1044 0.0743 0.8326 0.101 Uiso 1 1 calc R . .
C43 C 0.06631(16) 0.4181(2) 0.84064(12) 0.0534(7) Uani 1 1 d . . .
H43 H 0.0365 0.4640 0.8145 0.064 Uiso 1 1 calc R . .
C44 C 0.13969(17) 0.4593(2) 0.85438(14) 0.0635(8) Uani 1 1 d . . .
H44A H 0.1405 0.5276 0.8653 0.095 Uiso 1 1 calc R . .
H44B H 0.1537 0.4562 0.8249 0.095 Uiso 1 1 calc R . .
H44C H 0.1716 0.4203 0.8817 0.095 Uiso 1 1 calc R . .
C45 C 0.04134(19) 0.4296(3) 0.88654(13) 0.0660(9) Uani 1 1 d . . .
H45A H 0.0700 0.3888 0.9145 0.099 Uiso 1 1 calc R . .
H45B H -0.0069 0.4086 0.8766 0.099 Uiso 1 1 calc R . .
H45C H 0.0453 0.4983 0.8971 0.099 Uiso 1 1 calc R . .
C46 C -0.04062(16) 0.2700(3) 0.79807(13) 0.0643(9) Uani 1 1 d . . .
H46 H -0.0451 0.2691 0.8320 0.077 Uiso 1 1 calc R . .
C47 C -0.08862(19) 0.3511(4) 0.76730(16) 0.1004(16) Uani 1 1 d . . .
H47A H -0.0860 0.3537 0.7335 0.151 Uiso 1 1 calc R . .
H47B H -0.0743 0.4144 0.7841 0.151 Uiso 1 1 calc R . .
H47C H -0.1361 0.3371 0.7647 0.151 Uiso 1 1 calc R . .
C48 C -0.0619(2) 0.1645(3) 0.77412(17) 0.0896(13) Uani 1 1 d . . .
H48A H -0.1096 0.1505 0.7711 0.134 Uiso 1 1 calc R . .
H48B H -0.0311 0.1151 0.7958 0.134 Uiso 1 1 calc R . .
H48C H -0.0581 0.1626 0.7407 0.134 Uiso 1 1 calc R . .
N1 N 0.25047(12) 0.29050(17) 0.81254(9) 0.0466(5) Uani 1 1 d . . .
C50 C 0.32237(13) 0.28836(19) 0.84849(10) 0.0408(6) Uani 1 1 d . . .
C51 C 0.3584(2) 0.1958(3) 0.83902(16) 0.0877(14) Uani 1 1 d . . .
H51A H 0.3578 0.1958 0.8040 0.105 Uiso 1 1 calc R . .
H51B H 0.3339 0.1365 0.8439 0.105 Uiso 1 1 calc R . .
C52 C 0.35895(19) 0.3822(3) 0.84195(16) 0.0873(13) Uani 1 1 d . . .
H52A H 0.3340 0.4404 0.8475 0.105 Uiso 1 1 calc R . .
H52B H 0.3599 0.3855 0.8074 0.105 Uiso 1 1 calc R . .
C53 C 0.32172(19) 0.2842(3) 0.90315(13) 0.0799(12) Uani 1 1 d . . .
H53A H 0.2969 0.2248 0.9075 0.096 Uiso 1 1 calc R . .
H53B H 0.2978 0.3425 0.9098 0.096 Uiso 1 1 calc R . .
C54 C 0.4354(2) 0.1952(4) 0.87731(18) 0.107(2) Uani 1 1 d . . .
H54 H 0.4605 0.1367 0.8712 0.128 Uiso 1 1 calc R . .
C55 C 0.4710(2) 0.2919(6) 0.86925(18) 0.129(3) Uani 1 1 d . . .
H55A H 0.5203 0.2914 0.8912 0.154 Uiso 1 1 calc R . .
H55B H 0.4686 0.2958 0.8339 0.154 Uiso 1 1 calc R . .
C56 C 0.4353(2) 0.3810(4) 0.8816(2) 0.1006(16) Uani 1 1 d . . .
H56 H 0.4598 0.4422 0.8783 0.121 Uiso 1 1 calc R . .
C57 C 0.4341(2) 0.3737(3) 0.93453(16) 0.0910(13) Uani 1 1 d . . .
H57A H 0.4820 0.3744 0.9590 0.109 Uiso 1 1 calc R . .
H57B H 0.4097 0.4313 0.9414 0.109 Uiso 1 1 calc R . .
C58 C 0.3988(2) 0.2816(3) 0.94097(14) 0.0771(11) Uani 1 1 d . . .
H58 H 0.3990 0.2785 0.9762 0.093 Uiso 1 1 calc R . .
C59 C 0.4345(2) 0.1927(3) 0.93086(18) 0.0940(14) Uani 1 1 d . . .
H59A H 0.4103 0.1329 0.9354 0.113 Uiso 1 1 calc R . .
H59B H 0.4824 0.1903 0.9552 0.113 Uiso 1 1 calc R . .
C61 C 0.68246(19) 0.5484(3) 0.92797(15) 0.0701(9) Uani 1 1 d . . .
H61 H 0.6849 0.6198 0.9208 0.084 Uiso 1 1 calc R . .
C62 C 0.6884(3) 0.5382(4) 0.98433(18) 0.1095(16) Uani 1 1 d . . .
H62A H 0.6489 0.5705 0.9891 0.164 Uiso 1 1 calc R . .
H62B H 0.7313 0.5691 1.0061 0.164 Uiso 1 1 calc R . .
H62C H 0.6887 0.4686 0.9930 0.164 Uiso 1 1 calc R . .
C63 C 0.61234(18) 0.5089(3) 0.89149(18) 0.0867(12) Uani 1 1 d . . .
H63A H 0.6113 0.4374 0.8943 0.130 Uiso 1 1 calc R . .
H63B H 0.6068 0.5268 0.8569 0.130 Uiso 1 1 calc R . .
H63C H 0.5747 0.5376 0.9002 0.130 Uiso 1 1 calc R . .
C64 C 0.74374(17) 0.5284(2) 0.85059(12) 0.0574(7) Uani 1 1 d . . .
H64 H 0.6968 0.5034 0.8301 0.069 Uiso 1 1 calc R . .
C65 C 0.7395(2) 0.6415(3) 0.84082(15) 0.0839(11) Uani 1 1 d . . .
H65A H 0.7852 0.6708 0.8574 0.126 Uiso 1 1 calc R . .
H65B H 0.7066 0.6707 0.8544 0.126 Uiso 1 1 calc R . .
H65C H 0.7243 0.6539 0.8045 0.126 Uiso 1 1 calc R . .
C66 C 0.7925(2) 0.4804(3) 0.82652(15) 0.0832(12) Uani 1 1 d . . .
H66A H 0.7773 0.4979 0.7908 0.125 Uiso 1 1 calc R . .
H66B H 0.7914 0.4090 0.8299 0.125 Uiso 1 1 calc R . .
H66C H 0.8397 0.5041 0.8437 0.125 Uiso 1 1 calc R . .
C67 C 0.83400(19) 0.5566(3) 0.96229(14) 0.0717(10) Uani 1 1 d . . .
H67 H 0.8396 0.5307 0.9964 0.086 Uiso 1 1 calc R . .
C68 C 0.8267(3) 0.6698(3) 0.96671(19) 0.1167(19) Uani 1 1 d . . .
H68A H 0.8696 0.6964 0.9908 0.175 Uiso 1 1 calc R . .
H68B H 0.7884 0.6838 0.9784 0.175 Uiso 1 1 calc R . .
H68C H 0.8175 0.7002 0.9337 0.175 Uiso 1 1 calc R . .
C69 C 0.9037(2) 0.5325(4) 0.9554(2) 0.1163(18) Uani 1 1 d . . .
H69A H 0.9036 0.5606 0.9236 0.174 Uiso 1 1 calc R . .
H69B H 0.9094 0.4613 0.9548 0.174 Uiso 1 1 calc R . .
H69C H 0.9419 0.5606 0.9834 0.174 Uiso 1 1 calc R . .
C70 C 0.69064(19) 0.0507(3) 0.94416(17) 0.0785(11) Uani 1 1 d . . .
H70 H 0.6862 0.0888 0.9729 0.094 Uiso 1 1 calc R . .
C71 C 0.6219(2) 0.0705(4) 0.8995(2) 0.1157(19) Uani 1 1 d . . .
H71A H 0.6209 0.0315 0.8703 0.173 Uiso 1 1 calc R . .
H71B H 0.6187 0.1403 0.8907 0.173 Uiso 1 1 calc R . .
H71C H 0.5827 0.0522 0.9093 0.173 Uiso 1 1 calc R . .
C72 C 0.6952(3) -0.0589(3) 0.9614(2) 0.1219(19) Uani 1 1 d . . .
H72A H 0.6596 -0.0719 0.9759 0.183 Uiso 1 1 calc R . .
H72B H 0.7408 -0.0715 0.9868 0.183 Uiso 1 1 calc R . .
H72C H 0.6881 -0.1019 0.9324 0.183 Uiso 1 1 calc R . .
C73 C 0.7680(4) 0.0458(3) 0.8729(2) 0.147(3) Uani 1 1 d . . .
H73 H 0.7170 0.0458 0.8542 0.177 Uiso 1 1 calc R . .
C74 C 0.7874(4) 0.0922(4) 0.8363(2) 0.151(3) Uani 1 1 d . . .
H74A H 0.8377 0.0897 0.8461 0.227 Uiso 1 1 calc R . .
H74B H 0.7723 0.1607 0.8332 0.227 Uiso 1 1 calc R . .
H74C H 0.7659 0.0588 0.8040 0.227 Uiso 1 1 calc R . .
C75 C 0.7788(5) -0.0682(4) 0.8764(3) 0.194(4) Uani 1 1 d . . .
H75A H 0.7465 -0.0980 0.8904 0.291 Uiso 1 1 calc R . .
H75B H 0.8262 -0.0830 0.8982 0.291 Uiso 1 1 calc R . .
H75C H 0.7704 -0.0947 0.8426 0.291 Uiso 1 1 calc R . .
C76 C 0.84164(18) 0.0522(3) 0.98522(17) 0.0804(12) Uani 1 1 d . . .
H76 H 0.8377 -0.0207 0.9812 0.097 Uiso 1 1 calc R . .
C77 C 0.8366(3) 0.0788(4) 1.03751(17) 0.1084(17) Uani 1 1 d . . .
H77A H 0.8779 0.0549 1.0645 0.163 Uiso 1 1 calc R . .
H77B H 0.7955 0.0479 1.0405 0.163 Uiso 1 1 calc R . .
H77C H 0.8334 0.1501 1.0402 0.163 Uiso 1 1 calc R . .
C78 C 0.9130(2) 0.0832(5) 0.9834(3) 0.164(3) Uani 1 1 d . . .
H78A H 0.9195 0.1539 0.9896 0.247 Uiso 1 1 calc R . .
H78B H 0.9149 0.0678 0.9502 0.247 Uiso 1 1 calc R . .
H78C H 0.9497 0.0476 1.0094 0.247 Uiso 1 1 calc R . .
N2 N 0.64862(15) 0.28850(18) 0.81141(10) 0.0573(6) Uani 1 1 d . . .
C80 C 0.59566(16) 0.2866(2) 0.76013(10) 0.0482(6) Uani 1 1 d . . .
C81 C 0.5506(2) 0.3790(3) 0.75222(15) 0.0864(12) Uani 1 1 d . . .
H81A H 0.5797 0.4385 0.7571 0.104 Uiso 1 1 calc R . .
H81B H 0.5267 0.3804 0.7769 0.104 Uiso 1 1 calc R . .
C82 C 0.6328(2) 0.2831(4) 0.72216(15) 0.0933(15) Uani 1 1 d . . .
H82A H 0.6625 0.2241 0.7281 0.112 Uiso 1 1 calc R . .
H82B H 0.6623 0.3418 0.7260 0.112 Uiso 1 1 calc R . .
C83 C 0.5495(3) 0.1954(3) 0.75442(17) 0.0879(13) Uani 1 1 d . . .
H83A H 0.5262 0.1978 0.7794 0.105 Uiso 1 1 calc R . .
H83B H 0.5781 0.1352 0.7606 0.105 Uiso 1 1 calc R . .
C84 C 0.4947(2) 0.3768(3) 0.69570(18) 0.0950(14) Uani 1 1 d . . .
H84 H 0.4654 0.4372 0.6893 0.114 Uiso 1 1 calc R . .
C85 C 0.5341(3) 0.3736(4) 0.66080(17) 0.1017(15) Uani 1 1 d . . .
H85A H 0.5657 0.4306 0.6675 0.122 Uiso 1 1 calc R . .
H85B H 0.5015 0.3788 0.6257 0.122 Uiso 1 1 calc R . .
C86 C 0.5758(2) 0.2797(4) 0.66659(16) 0.0955(15) Uani 1 1 d . . .
H86 H 0.5984 0.2770 0.6408 0.115 Uiso 1 1 calc R . .
C87 C 0.5323(3) 0.1892(4) 0.66334(18) 0.1007(16) Uani 1 1 d . . .
H87A H 0.4992 0.1821 0.6285 0.121 Uiso 1 1 calc R . .
H87B H 0.5625 0.1307 0.6712 0.121 Uiso 1 1 calc R . .
C88 C 0.4932(3) 0.1932(3) 0.69864(19) 0.0931(14) Uani 1 1 d . . .
H88 H 0.4630 0.1340 0.6941 0.112 Uiso 1 1 calc R . .
C89 C 0.4503(3) 0.2863(4) 0.6924(2) 0.1086(17) Uani 1 1 d . . .
H89A H 0.4299 0.2892 0.7191 0.130 Uiso 1 1 calc R . .
H89B H 0.4122 0.2851 0.6594 0.130 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 C11 84.62(12) . . ?
C13 Mo1 C12 85.76(12) . . ?
C11 Mo1 C12 170.29(12) . . ?
C13 Mo1 C49 177.96(11) . . ?
C11 Mo1 C49 94.74(11) . . ?
C12 Mo1 C49 94.93(11) . . ?
C13 Mo1 P1 92.89(9) . . ?
C11 Mo1 P1 89.55(8) . . ?
C12 Mo1 P1 89.68(8) . . ?
C49 Mo1 P1 89.05(7) . . ?
C13 Mo1 P2 92.75(9) . . ?
C11 Mo1 P2 91.82(8) . . ?
C12 Mo1 P2 89.89(8) . . ?
C49 Mo1 P2 85.33(7) . . ?
P1 Mo1 P2 174.30(2) . . ?
C23 Mo2 C22 87.64(15) . . ?
C23 Mo2 C21 85.16(13) . . ?
C22 Mo2 C21 170.34(13) . . ?
C23 Mo2 C79 172.86(12) . . ?
C22 Mo2 C79 96.65(13) . . ?
C21 Mo2 C79 91.18(12) . . ?
C23 Mo2 P3 88.15(10) . . ?
C22 Mo2 P3 90.69(9) . . ?
C21 Mo2 P3 95.50(9) . . ?
C79 Mo2 P3 86.09(7) . . ?
C23 Mo2 P4 96.76(10) . . ?
C22 Mo2 P4 87.13(9) . . ?
C21 Mo2 P4 87.32(9) . . ?
C79 Mo2 P4 89.18(7) . . ?
P3 Mo2 P4 174.54(3) . . ?
C37 P1 C34 99.31(14) . . ?
C37 P1 C31 98.79(14) . . ?
C34 P1 C31 111.72(18) . . ?
C37 P1 Mo1 115.86(11) . . ?
C34 P1 Mo1 114.73(11) . . ?
C31 P1 Mo1 114.45(11) . . ?
C46 P2 C43 100.52(15) . . ?
C46 P2 C40 104.81(18) . . ?
C43 P2 C40 100.81(16) . . ?
C46 P2 Mo1 116.65(11) . . ?
C43 P2 Mo1 113.57(9) . . ?
C40 P2 Mo1 117.96(11) . . ?
C61 P3 C64 99.89(16) . . ?
C61 P3 C67 101.20(18) . . ?
C64 P3 C67 107.92(16) . . ?
C61 P3 Mo2 115.67(12) . . ?
C64 P3 Mo2 114.83(11) . . ?
C67 P3 Mo2 115.42(11) . . ?
C73 P4 C76 105.0(3) . . ?
C73 P4 C70 103.6(3) . . ?
C76 P4 C70 100.12(17) . . ?
C73 P4 Mo2 116.05(15) . . ?
C76 P4 Mo2 116.14(14) . . ?
C70 P4 Mo2 113.98(12) . . ?
N1 C49 Mo1 178.0(2) . . ?
N2 C79 Mo2 177.8(3) . . ?
O11 C11 Mo1 174.4(3) . . ?
O12 C12 Mo1 174.5(3) . . ?
O13 C13 Mo1 179.3(3) . . ?
O21 C21 Mo2 174.6(3) . . ?
O22 C22 Mo2 174.2(3) . . ?
O23 C23 Mo2 176.4(3) . . ?
C32 C31 C33 110.1(3) . . ?
C32 C31 P1 114.4(2) . . ?
C33 C31 P1 118.3(3) . . ?
C36 C34 C35 110.2(3) . . ?
C36 C34 P1 118.1(3) . . ?
C35 C34 P1 113.5(2) . . ?
C39 C37 C38 109.9(3) . . ?
C39 C37 P1 111.8(2) . . ?
C38 C37 P1 110.9(2) . . ?
C42 C40 C41 109.6(3) . . ?
C42 C40 P2 116.1(3) . . ?
C41 C40 P2 115.5(3) . . ?
C44 C43 C45 109.9(3) . . ?
C44 C43 P2 114.0(2) . . ?
C45 C43 P2 117.1(2) . . ?
C47 C46 C48 112.5(3) . . ?
C47 C46 P2 113.2(3) . . ?
C48 C46 P2 109.3(2) . . ?
C49 N1 C50 178.1(3) . . ?
N1 C50 C51 109.2(2) . . ?
N1 C50 C52 108.7(2) . . ?
C51 C50 C52 111.9(3) . . ?
N1 C50 C53 109.1(2) . . ?
C51 C50 C53 108.7(3) . . ?
C52 C50 C53 109.3(3) . . ?
C50 C51 C54 108.6(3) . . ?
C50 C52 C56 108.5(3) . . ?
C50 C53 C58 108.4(3) . . ?
C59 C54 C55 109.7(4) . . ?
C59 C54 C51 108.6(4) . . ?
C55 C54 C51 107.9(4) . . ?
C56 C55 C54 110.1(4) . . ?
C57 C56 C55 110.8(4) . . ?
C57 C56 C52 110.2(4) . . ?
C55 C56 C52 106.7(4) . . ?
C58 C57 C56 110.8(3) . . ?
C59 C58 C57 111.0(4) . . ?
C59 C58 C53 109.6(3) . . ?
C57 C58 C53 108.6(3) . . ?
C58 C59 C54 110.7(3) . . ?
C63 C61 C62 111.6(4) . . ?
C63 C61 P3 111.4(2) . . ?
C62 C61 P3 110.5(3) . . ?
C66 C64 C65 110.0(3) . . ?
C66 C64 P3 114.4(2) . . ?
C65 C64 P3 117.4(3) . . ?
C68 C67 C69 109.8(4) . . ?
C68 C67 P3 118.6(3) . . ?
C69 C67 P3 113.0(3) . . ?
C72 C70 C71 110.9(4) . . ?
C72 C70 P4 119.5(3) . . ?
C71 C70 P4 111.0(3) . . ?
C74 C73 C75 115.1(4) . . ?
C74 C73 P4 123.3(4) . . ?
C75 C73 P4 116.4(4) . . ?
C78 C76 C77 110.5(5) . . ?
C78 C76 P4 112.0(3) . . ?
C77 C76 P4 110.6(3) . . ?
C79 N2 C80 178.9(3) . . ?
N2 C80 C82 108.1(3) . . ?
N2 C80 C81 109.3(2) . . ?
C82 C80 C81 110.7(3) . . ?
N2 C80 C83 109.5(3) . . ?
C82 C80 C83 110.4(3) . . ?
C81 C80 C83 108.9(3) . . ?
C80 C81 C84 108.4(3) . . ?
C80 C82 C86 108.4(3) . . ?
C80 C83 C88 109.1(3) . . ?
C85 C84 C89 113.4(4) . . ?
C85 C84 C81 107.0(4) . . ?
C89 C84 C81 106.3(4) . . ?
C84 C85 C86 112.1(4) . . ?
C85 C86 C87 112.2(4) . . ?
C85 C86 C82 106.0(4) . . ?
C87 C86 C82 107.4(4) . . ?
C88 C87 C86 112.4(3) . . ?
C87 C88 C89 112.6(4) . . ?
C87 C88 C83 106.6(4) . . ?
C89 C88 C83 106.8(4) . . ?
C88 C89 C84 110.7(4) . . ?
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 1.973(3) . ?
Mo1 C11 2.023(3) . ?
Mo1 C12 2.026(3) . ?
Mo1 C49 2.139(3) . ?
Mo1 P1 2.5192(7) . ?
Mo1 P2 2.5213(6) . ?
Mo2 C23 1.978(3) . ?
Mo2 C22 2.006(3) . ?
Mo2 C21 2.011(3) . ?
Mo2 C79 2.134(3) . ?
Mo2 P3 2.5217(7) . ?
Mo2 P4 2.5206(8) . ?
P1 C37 1.864(3) . ?
P1 C34 1.869(3) . ?
P1 C31 1.879(3) . ?
P2 C46 1.851(3) . ?
P2 C43 1.876(3) . ?
P2 C40 1.887(3) . ?
P3 C61 1.862(3) . ?
P3 C64 1.869(3) . ?
P3 C67 1.869(3) . ?
P4 C73 1.855(4) . ?
P4 C76 1.863(3) . ?
P4 C70 1.878(4) . ?
O11 C11 1.147(4) . ?
O12 C12 1.139(3) . ?
O13 C13 1.162(4) . ?
O21 C21 1.153(4) . ?
O22 C22 1.149(4) . ?
O23 C23 1.155(4) . ?
C49 N1 1.158(3) . ?
C79 N2 1.155(4) . ?
C31 C32 1.491(5) . ?
C31 C33 1.522(5) . ?
C34 C36 1.519(5) . ?
C34 C35 1.515(5) . ?
C37 C39 1.536(4) . ?
C37 C38 1.541(5) . ?
C40 C42 1.476(4) . ?
C40 C41 1.559(5) . ?
C43 C44 1.505(4) . ?
C43 C45 1.540(4) . ?
C46 C47 1.506(6) . ?
C46 C48 1.554(5) . ?
N1 C50 1.449(3) . ?
C50 C51 1.506(4) . ?
C50 C52 1.501(4) . ?
C50 C53 1.527(4) . ?
C51 C54 1.550(5) . ?
C52 C56 1.552(5) . ?
C53 C58 1.546(5) . ?
C54 C59 1.498(7) . ?
C54 C55 1.535(8) . ?
C55 C56 1.497(7) . ?
C56 C57 1.484(6) . ?
C57 C58 1.468(6) . ?
C58 C59 1.470(6) . ?
C61 C63 1.521(5) . ?
C61 C62 1.536(5) . ?
C64 C66 1.520(5) . ?
C64 C65 1.533(5) . ?
C67 C68 1.528(6) . ?
C67 C69 1.528(6) . ?
C70 C72 1.534(5) . ?
C70 C71 1.529(5) . ?
C73 C74 1.364(7) . ?
C73 C75 1.536(6) . ?
C76 C78 1.526(6) . ?
C76 C77 1.536(6) . ?
N2 C80 1.452(4) . ?
C80 C82 1.500(5) . ?
C80 C81 1.506(4) . ?
C80 C83 1.511(5) . ?
C81 C84 1.581(5) . ?
C82 C86 1.571(6) . ?
C83 C88 1.569(6) . ?
C84 C85 1.462(7) . ?
C84 C89 1.492(6) . ?
C85 C86 1.489(7) . ?
C86 C87 1.482(7) . ?
C87 C88 1.466(7) . ?
C88 C89 1.492(6) . ?
