#------------------------------------------------------------------------------
#$Date: 2016-11-08 22:03:48 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/97/7039747.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_7039747
loop_
_publ_author_name
'Bezdek, Máté J'
'Chirik, Paul J.'
_publ_section_title
;
 Thermodynamics of N-H bond formation in bis(phosphine) molybdenum(ii)
 diazenides and the influence of the trans ligand.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15922
_journal_page_last               15930
_journal_paper_doi               10.1039/c6dt01932c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C61 H62 I Mo N2 P4'
_chemical_formula_weight         1169.84
_chemical_name_systematic        '[(dppe)Mo(NNCy)(I)]'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-05-15 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.4700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5812(5)
_cell_length_b                   21.1089(9)
_cell_length_c                   20.1299(9)
_cell_measurement_reflns_used    9546
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.84
_cell_measurement_theta_min      2.54
_cell_volume                     5257.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14695
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.883
_diffrn_reflns_theta_min         2.187
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.746495
_exptl_absorpt_correction_T_min  0.658413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.110
_refine_diff_density_max         3.852
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         14695
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0374
_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)+(0.0283P)²+6.2585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12156
_reflns_number_total             14695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01932c2.cif
_cod_data_source_block           MB3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039747--7039749.cif.
;
_cod_database_code               7039747
_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   0.774
_shelx_estimated_absorpt_t_max   0.898
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.3410(2) 0.67428(13) 0.09434(13) 0.0110(5) Uani 1 1 d . .
H1A H 0.3528 0.7207 0.0958 0.013 Uiso 1 1 calc R U
H1B H 0.3491 0.6586 0.0492 0.013 Uiso 1 1 calc R U
C53 C 0.4135(2) 0.51214(13) 0.38304(15) 0.0158(6) Uani 1 1 d . .
H53A H 0.4838 0.5342 0.3993 0.019 Uiso 1 1 calc R U
C54 C 0.4381(2) 0.44796(14) 0.35370(16) 0.0179(6) Uani 1 1 d . .
H54B H 0.4692 0.4550 0.3125 0.021 Uiso 1 1 calc R U
H54A H 0.4926 0.4254 0.3870 0.021 Uiso 1 1 calc R U
C55 C 0.3369(2) 0.40680(15) 0.33602(16) 0.0198(6) Uani 1 1 d . .
H55B H 0.2855 0.4269 0.2989 0.024 Uiso 1 1 calc R U
H55A H 0.3569 0.3648 0.3202 0.024 Uiso 1 1 calc R U
C56 C 0.2831(3) 0.39849(16) 0.39718(18) 0.0256(7) Uani 1 1 d . .
H56B H 0.2161 0.3733 0.3843 0.031 Uiso 1 1 calc R U
H56A H 0.3322 0.3749 0.4327 0.031 Uiso 1 1 calc R U
C58 C 0.3572(3) 0.50275(16) 0.44341(15) 0.0235(7) Uani 1 1 d . .
H58B H 0.3372 0.5446 0.4597 0.028 Uiso 1 1 calc R U
H58A H 0.4078 0.4822 0.4806 0.028 Uiso 1 1 calc R U
C59 C 0.9170(2) 0.54300(15) -0.00008(16) 0.0180(6) Uani 1 1 d . .
H59 H 0.8600 0.5725 -0.0002 0.022 Uiso 1 1 calc R U
C57 C 0.2557(3) 0.46207(15) 0.42499(17) 0.0234(7) Uani 1 1 d . .
H57A H 0.2230 0.4554 0.4656 0.028 Uiso 1 1 calc R U
H57B H 0.2022 0.4843 0.3908 0.028 Uiso 1 1 calc R U
C2 C 0.2283(2) 0.65873(14) 0.10789(13) 0.0119(5) Uani 1 1 d . .
H2A H 0.2148 0.6127 0.1021 0.014 Uiso 1 1 calc R U
H2B H 0.1733 0.6814 0.0750 0.014 Uiso 1 1 calc R U
C60 C 0.9991(3) 0.53844(15) 0.05586(16) 0.0202(6) Uani 1 1 d . .
H60 H 0.9986 0.5648 0.0941 0.024 Uiso 1 1 calc R U
C3 C 0.5707(2) 0.67982(13) 0.42836(14) 0.0131(5) Uani 1 1 d . .
H3A H 0.5382 0.6408 0.4433 0.016 Uiso 1 1 calc R U
H3B H 0.6419 0.6865 0.4578 0.016 Uiso 1 1 calc R U
C61 C 1.0821(3) 0.49524(16) 0.05574(16) 0.0221(7) Uani 1 1 d . .
H61 H 1.1386 0.4919 0.0940 0.027 Uiso 1 1 calc R U
C4 C 0.4973(2) 0.73635(13) 0.43340(14) 0.0138(6) Uani 1 1 d . .
H4A H 0.5319 0.7755 0.4206 0.017 Uiso 1 1 calc R U
H4B H 0.4862 0.7411 0.4806 0.017 Uiso 1 1 calc R U
C5 C 0.5682(2) 0.64911(13) 0.13151(13) 0.0103(5) Uani 1 1 d . .
C6 C 0.5916(2) 0.70751(13) 0.10523(14) 0.0140(6) Uani 1 1 d . .
H6 H 0.5390 0.7403 0.1000 0.017 Uiso 1 1 calc R U
C7 C 0.6912(2) 0.71817(15) 0.08663(15) 0.0171(6) Uani 1 1 d . .
H7 H 0.7063 0.7581 0.0687 0.021 Uiso 1 1 calc R U
C8 C 0.7686(2) 0.67068(15) 0.09413(15) 0.0185(6) Uani 1 1 d . .
H8 H 0.8364 0.6779 0.0810 0.022 Uiso 1 1 calc R U
C9 C 0.7465(2) 0.61277(14) 0.12073(15) 0.0170(6) Uani 1 1 d . .
H9 H 0.7994 0.5802 0.1262 0.020 Uiso 1 1 calc R U
C10 C 0.6472(2) 0.60235(14) 0.13935(14) 0.0142(6) Uani 1 1 d . .
H10 H 0.6329 0.5625 0.1578 0.017 Uiso 1 1 calc R U
C11 C 0.4148(2) 0.55186(13) 0.13286(13) 0.0105(5) Uani 1 1 d . .
C12 C 0.4121(2) 0.53607(14) 0.06491(14) 0.0142(6) Uani 1 1 d . .
H12 H 0.4260 0.5678 0.0341 0.017 Uiso 1 1 calc R U
C13 C 0.3891(2) 0.47453(14) 0.04212(15) 0.0164(6) Uani 1 1 d . .
H13 H 0.3863 0.4645 -0.0042 0.020 Uiso 1 1 calc R U
C14 C 0.3704(2) 0.42779(14) 0.08718(15) 0.0156(6) Uani 1 1 d . .
H14 H 0.3551 0.3857 0.0717 0.019 Uiso 1 1 calc R U
C15 C 0.3739(2) 0.44254(13) 0.15467(15) 0.0149(6) Uani 1 1 d . .
H15 H 0.3615 0.4106 0.1857 0.018 Uiso 1 1 calc R U
C16 C 0.3957(2) 0.50465(13) 0.17660(14) 0.0126(5) Uani 1 1 d . .
H16 H 0.3975 0.5147 0.2228 0.015 Uiso 1 1 calc R U
C17 C 0.1361(2) 0.75566(12) 0.18093(14) 0.0107(5) Uani 1 1 d . .
C18 C 0.0522(2) 0.76285(14) 0.12546(15) 0.0153(6) Uani 1 1 d . .
H18 H 0.0383 0.7302 0.0925 0.018 Uiso 1 1 calc R U
C19 C -0.0106(2) 0.81709(14) 0.11813(16) 0.0182(6) Uani 1 1 d . .
H19 H -0.0666 0.8217 0.0799 0.022 Uiso 1 1 calc R U
C20 C 0.0078(2) 0.86469(14) 0.16631(17) 0.0186(6) Uani 1 1 d . .
H20 H -0.0359 0.9017 0.1613 0.022 Uiso 1 1 calc R U
C21 C 0.0902(2) 0.85797(13) 0.22182(16) 0.0178(6) Uani 1 1 d . .
H21 H 0.1029 0.8903 0.2551 0.021 Uiso 1 1 calc R U
C22 C 0.1545(2) 0.80362(13) 0.22870(15) 0.0151(5) Uani 1 1 d . .
H22 H 0.2115 0.7995 0.2665 0.018 Uiso 1 1 calc R U
C23 C 0.1167(2) 0.62646(13) 0.21603(13) 0.0110(5) Uani 1 1 d . .
C24 C 0.0204(2) 0.64552(14) 0.23540(14) 0.0135(6) Uani 1 1 d . .
H24 H 0.0024 0.6892 0.2353 0.016 Uiso 1 1 calc R U
C25 C -0.0495(2) 0.60077(15) 0.25483(16) 0.0194(6) Uani 1 1 d . .
H25 H -0.1145 0.6141 0.2683 0.023 Uiso 1 1 calc R U
C26 C -0.0241(3) 0.53679(15) 0.25449(16) 0.0201(7) Uani 1 1 d . .
H26 H -0.0724 0.5062 0.2669 0.024 Uiso 1 1 calc R U
C27 C 0.0714(2) 0.51758(14) 0.23607(15) 0.0181(6) Uani 1 1 d . .
H27 H 0.0889 0.4738 0.2360 0.022 Uiso 1 1 calc R U
C28 C 0.1417(2) 0.56209(14) 0.21773(14) 0.0137(6) Uani 1 1 d . .
H28 H 0.2079 0.5485 0.2061 0.016 Uiso 1 1 calc R U
C29 C 0.6694(2) 0.59899(12) 0.34477(14) 0.0109(5) Uani 1 1 d . .
C30 C 0.6338(2) 0.54747(13) 0.30395(15) 0.0145(6) Uani 1 1 d . .
H30 H 0.5687 0.5505 0.2718 0.017 Uiso 1 1 calc R U
C31 C 0.6931(2) 0.49142(14) 0.30990(16) 0.0185(6) Uani 1 1 d . .
H31 H 0.6684 0.4564 0.2817 0.022 Uiso 1 1 calc R U
C32 C 0.7877(2) 0.48664(14) 0.35673(16) 0.0193(6) Uani 1 1 d . .
H32 H 0.8272 0.4480 0.3614 0.023 Uiso 1 1 calc R U
C33 C 0.8247(3) 0.53803(15) 0.39671(16) 0.0202(7) Uani 1 1 d . .
H33 H 0.8907 0.5350 0.4281 0.024 Uiso 1 1 calc R U
C34 C 0.7662(2) 0.59389(14) 0.39121(15) 0.0158(6) Uani 1 1 d . .
H34 H 0.7919 0.6289 0.4192 0.019 Uiso 1 1 calc R U
C35 C 0.6941(2) 0.72997(13) 0.33284(14) 0.0108(5) Uani 1 1 d . .
C36 C 0.7433(2) 0.76791(14) 0.38612(16) 0.0185(6) Uani 1 1 d . .
H36 H 0.7190 0.7665 0.4281 0.022 Uiso 1 1 calc R U
C37 C 0.8282(3) 0.80795(15) 0.37813(18) 0.0236(7) Uani 1 1 d . .
H37 H 0.8615 0.8338 0.4147 0.028 Uiso 1 1 calc R U
C38 C 0.8642(2) 0.81030(14) 0.31731(18) 0.0223(7) Uani 1 1 d . .
H38 H 0.9225 0.8374 0.3122 0.027 Uiso 1 1 calc R U
C39 C 0.8154(2) 0.77317(14) 0.26401(16) 0.0187(6) Uani 1 1 d . .
H39 H 0.8398 0.7749 0.2221 0.022 Uiso 1 1 calc R U
C40 C 0.7306(2) 0.73330(14) 0.27160(14) 0.0145(6) Uani 1 1 d . .
H40 H 0.6971 0.7080 0.2346 0.017 Uiso 1 1 calc R U
C41 C 0.2885(2) 0.67693(13) 0.42784(14) 0.0129(5) Uani 1 1 d . .
C42 C 0.1963(2) 0.64679(15) 0.39414(15) 0.0181(6) Uani 1 1 d . .
H42 H 0.1812 0.6466 0.3461 0.022 Uiso 1 1 calc R U
C43 C 0.1259(3) 0.61701(16) 0.42963(16) 0.0220(7) Uani 1 1 d . .
H43 H 0.0623 0.5973 0.4059 0.026 Uiso 1 1 calc R U
C44 C 0.1477(3) 0.61579(16) 0.49933(17) 0.0238(7) Uani 1 1 d . .
H44 H 0.0988 0.5959 0.5236 0.029 Uiso 1 1 calc R U
C45 C 0.2418(3) 0.64381(15) 0.53394(16) 0.0212(7) Uani 1 1 d . .
H45 H 0.2582 0.6422 0.5819 0.025 Uiso 1 1 calc R U
C46 C 0.3115(3) 0.67408(13) 0.49831(15) 0.0157(6) Uani 1 1 d . .
H46 H 0.3757 0.6931 0.5221 0.019 Uiso 1 1 calc R U
C47 C 0.3061(2) 0.80346(13) 0.38866(14) 0.0137(6) Uani 1 1 d . .
C48 C 0.2050(3) 0.81028(15) 0.40731(15) 0.0190(6) Uani 1 1 d . .
H48 H 0.1643 0.7737 0.4143 0.023 Uiso 1 1 calc R U
C49 C 0.1634(3) 0.87050(17) 0.41573(17) 0.0262(7) Uani 1 1 d . .
H49 H 0.0950 0.8748 0.4289 0.031 Uiso 1 1 calc R U
C50 C 0.2216(3) 0.92385(16) 0.40486(18) 0.0312(8) Uani 1 1 d . .
H50 H 0.1930 0.9647 0.4106 0.037 Uiso 1 1 calc R U
C51 C 0.3211(3) 0.91790(15) 0.38566(17) 0.0269(8) Uani 1 1 d . .
H51 H 0.3611 0.9547 0.3784 0.032 Uiso 1 1 calc R U
C52 C 0.3626(3) 0.85824(14) 0.37700(15) 0.0181(6) Uani 1 1 d . .
H52 H 0.4304 0.8545 0.3629 0.022 Uiso 1 1 calc R U
N1 N 0.37175(18) 0.59769(11) 0.30807(11) 0.0121(3) Uani 1 1 d . U
N2 N 0.34497(18) 0.55428(11) 0.33234(11) 0.0121(3) Uani 1 1 d . U
P1 P 0.43956(6) 0.63488(3) 0.16076(3) 0.00849(13) Uani 1 1 d . .
P2 P 0.21696(5) 0.68264(3) 0.19542(4) 0.00911(13) Uani 1 1 d . .
P3 P 0.58769(5) 0.67154(3) 0.33964(3) 0.00907(13) Uani 1 1 d . .
P4 P 0.36539(6) 0.72500(3) 0.37695(4) 0.01000(13) Uani 1 1 d . .
Mo1 Mo 0.40049(2) 0.67475(2) 0.27055(2) 0.00723(5) Uani 1 1 d . .
I1 I 0.44399(2) 0.79849(2) 0.22190(2) 0.01291(4) 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'
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'
I I -0.4742 1.8119 '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
C2 C1 P1 107.26(18) .
N2 C53 C58 109.0(2) .
N2 C53 C54 113.1(2) .
C58 C53 C54 110.3(2) .
C55 C54 C53 112.0(2) .
C56 C55 C54 110.6(3) .
C57 C56 C55 111.2(3) .
C53 C58 C57 111.6(3) .
C61 C59 C60 120.2(3) 3_765
C56 C57 C58 110.5(3) .
C1 C2 P2 110.13(19) .
C59 C60 C61 119.6(3) .
C4 C3 P3 108.47(19) .
C59 C61 C60 120.1(3) 3_765
C3 C4 P4 110.18(19) .
C10 C5 C6 118.4(3) .
C10 C5 P1 119.9(2) .
C6 C5 P1 121.5(2) .
C7 C6 C5 120.5(3) .
C8 C7 C6 120.2(3) .
C9 C8 C7 119.7(3) .
C8 C9 C10 119.9(3) .
C9 C10 C5 121.2(3) .
C16 C11 C12 118.3(2) .
C16 C11 P1 122.0(2) .
C12 C11 P1 119.6(2) .
C13 C12 C11 120.7(3) .
C14 C13 C12 119.9(3) .
C15 C14 C13 120.1(3) .
C14 C15 C16 119.4(3) .
C11 C16 C15 121.6(3) .
C22 C17 C18 118.8(3) .
C22 C17 P2 118.9(2) .
C18 C17 P2 122.2(2) .
C19 C18 C17 120.6(3) .
C18 C19 C20 120.4(3) .
C19 C20 C21 119.7(3) .
C20 C21 C22 119.9(3) .
C17 C22 C21 120.7(3) .
C28 C23 C24 118.5(3) .
C28 C23 P2 118.4(2) .
C24 C23 P2 123.0(2) .
C25 C24 C23 120.4(3) .
C26 C25 C24 120.1(3) .
C27 C26 C25 119.9(3) .
C26 C27 C28 120.1(3) .
C27 C28 C23 121.1(3) .
C30 C29 C34 118.9(3) .
C30 C29 P3 120.2(2) .
C34 C29 P3 120.8(2) .
C29 C30 C31 120.4(3) .
C32 C31 C30 120.2(3) .
C33 C32 C31 119.9(3) .
C32 C33 C34 120.3(3) .
C33 C34 C29 120.4(3) .
C36 C35 C40 118.8(3) .
C36 C35 P3 123.8(2) .
C40 C35 P3 117.4(2) .
C35 C36 C37 120.2(3) .
C38 C37 C36 120.4(3) .
C39 C38 C37 119.8(3) .
C38 C39 C40 120.1(3) .
C39 C40 C35 120.8(3) .
C42 C41 C46 118.5(3) .
C42 C41 P4 117.3(2) .
C46 C41 P4 123.9(2) .
C43 C42 C41 120.8(3) .
C44 C43 C42 120.3(3) .
C43 C44 C45 119.7(3) .
C46 C45 C44 119.8(3) .
C45 C46 C41 120.8(3) .
C48 C47 C52 118.3(3) .
C48 C47 P4 122.3(2) .
C52 C47 P4 119.4(2) .
C49 C48 C47 120.4(3) .
C50 C49 C48 120.1(3) .
C49 C50 C51 120.2(3) .
C50 C51 C52 119.9(3) .
C51 C52 C47 121.0(3) .
N2 N1 Mo1 172.6(2) .
N1 N2 C53 126.9(2) .
C5 P1 C1 102.02(12) .
C5 P1 C11 99.57(12) .
C1 P1 C11 98.81(12) .
C5 P1 Mo1 123.58(9) .
C1 P1 Mo1 105.94(9) .
C11 P1 Mo1 122.62(9) .
C23 P2 C17 101.20(12) .
C23 P2 C2 102.31(13) .
C17 P2 C2 102.25(13) .
C23 P2 Mo1 114.43(9) .
C17 P2 Mo1 124.69(9) .
C2 P2 Mo1 109.23(9) .
C29 P3 C35 98.94(12) .
C29 P3 C3 100.75(13) .
C35 P3 C3 102.82(13) .
C29 P3 Mo1 120.86(9) .
C35 P3 Mo1 124.19(9) .
C3 P3 Mo1 105.78(9) .
C41 P4 C4 103.51(13) .
C41 P4 C47 99.12(13) .
C4 P4 C47 98.24(13) .
C41 P4 Mo1 115.86(9) .
C4 P4 Mo1 107.63(9) .
C47 P4 Mo1 128.85(9) .
N1 Mo1 P1 98.57(7) .
N1 Mo1 P4 86.87(7) .
P1 Mo1 P4 174.55(2) .
N1 Mo1 P3 89.05(7) .
P1 Mo1 P3 99.54(2) .
P4 Mo1 P3 80.26(2) .
N1 Mo1 P2 94.41(7) .
P1 Mo1 P2 78.33(2) .
P4 Mo1 P2 101.56(2) .
P3 Mo1 P2 176.16(3) .
N1 Mo1 I1 175.73(7) .
P1 Mo1 I1 85.665(17) .
P4 Mo1 I1 88.886(18) .
P3 Mo1 I1 89.758(17) .
P2 Mo1 I1 86.907(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.527(4) .
C1 P1 1.848(3) .
C53 N2 1.502(4) .
C53 C58 1.527(4) .
C53 C54 1.532(4) .
C54 C55 1.529(4) .
C55 C56 1.519(5) .
C56 C57 1.518(5) .
C58 C57 1.527(5) .
C59 C61 1.382(4) 3_765
C59 C60 1.386(4) .
C2 P2 1.863(3) .
C60 C61 1.387(4) .
C3 C4 1.524(4) .
C3 P3 1.845(3) .
C61 C59 1.382(4) 3_765
C4 P4 1.849(3) .
C5 C10 1.389(4) .
C5 C6 1.394(4) .
C5 P1 1.845(3) .
C6 C7 1.390(4) .
C7 C8 1.387(4) .
C8 C9 1.383(4) .
C9 C10 1.386(4) .
C11 C16 1.380(4) .
C11 C12 1.402(4) .
C11 P1 1.849(3) .
C12 C13 1.390(4) .
C13 C14 1.389(4) .
C14 C15 1.387(4) .
C15 C16 1.395(4) .
C17 C22 1.386(4) .
C17 C18 1.398(4) .
C17 P2 1.841(3) .
C18 C19 1.384(4) .
C19 C20 1.386(4) .
C20 C21 1.386(4) .
C21 C22 1.396(4) .
C23 C28 1.394(4) .
C23 C24 1.398(4) .
C23 P2 1.833(3) .
C24 C25 1.394(4) .
C25 C26 1.388(4) .
C26 C27 1.381(4) .
C27 C28 1.385(4) .
C29 C30 1.387(4) .
C29 C34 1.398(4) .
C29 P3 1.837(3) .
C30 C31 1.392(4) .
C31 C32 1.381(4) .
C32 C33 1.380(5) .
C33 C34 1.384(4) .
C35 C36 1.391(4) .
C35 C40 1.393(4) .
C35 P3 1.844(3) .
C36 C37 1.394(4) .
C37 C38 1.381(5) .
C38 C39 1.380(4) .
C39 C40 1.389(4) .
C41 C42 1.388(4) .
C41 C46 1.396(4) .
C41 P4 1.837(3) .
C42 C43 1.386(4) .
C43 C44 1.380(5) .
C44 C45 1.391(5) .
C45 C46 1.386(4) .
C47 C48 1.398(4) .
C47 C52 1.399(4) .
C47 P4 1.849(3) .
C48 C49 1.397(4) .
C49 C50 1.382(5) .
C50 C51 1.382(5) .
C51 C52 1.386(4) .
N1 N2 1.119(3) .
N1 Mo1 1.856(2) .
P1 Mo1 2.4959(7) .
P2 Mo1 2.5254(7) .
P3 Mo1 2.5090(7) .
P4 Mo1 2.5002(7) .
Mo1 I1 2.8769(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
N2 C53 C54 C55 -68.0(3) . .
C58 C53 C54 C55 54.4(3) . .
C53 C54 C55 C56 -55.4(3) . .
C54 C55 C56 C57 56.6(4) . .
N2 C53 C58 C57 69.8(3) . .
C54 C53 C58 C57 -55.0(3) . .
C55 C56 C57 C58 -57.4(4) . .
C53 C58 C57 C56 56.8(4) . .
P1 C1 C2 P2 55.5(2) . .
C61 C59 C60 C61 -0.1(5) 3_765 .
C59 C60 C61 C59 0.1(5) . 3_765
P3 C3 C4 P4 58.3(2) . .
C10 C5 C6 C7 0.8(4) . .
P1 C5 C6 C7 176.8(2) . .
C5 C6 C7 C8 -0.1(4) . .
C6 C7 C8 C9 -0.5(4) . .
C7 C8 C9 C10 0.4(4) . .
C8 C9 C10 C5 0.3(4) . .
C6 C5 C10 C9 -0.9(4) . .
P1 C5 C10 C9 -177.0(2) . .
C16 C11 C12 C13 0.9(4) . .
P1 C11 C12 C13 -177.3(2) . .
C11 C12 C13 C14 -1.0(4) . .
C12 C13 C14 C15 0.4(4) . .
C13 C14 C15 C16 0.4(4) . .
C12 C11 C16 C15 -0.1(4) . .
P1 C11 C16 C15 178.0(2) . .
C14 C15 C16 C11 -0.5(4) . .
C22 C17 C18 C19 0.5(4) . .
P2 C17 C18 C19 176.5(2) . .
C17 C18 C19 C20 -1.0(4) . .
C18 C19 C20 C21 0.5(4) . .
C19 C20 C21 C22 0.4(4) . .
C18 C17 C22 C21 0.4(4) . .
P2 C17 C22 C21 -175.8(2) . .
C20 C21 C22 C17 -0.8(4) . .
C28 C23 C24 C25 -1.0(4) . .
P2 C23 C24 C25 -175.7(2) . .
C23 C24 C25 C26 -0.6(5) . .
C24 C25 C26 C27 1.2(5) . .
C25 C26 C27 C28 -0.2(5) . .
C26 C27 C28 C23 -1.4(4) . .
C24 C23 C28 C27 2.0(4) . .
P2 C23 C28 C27 176.9(2) . .
C34 C29 C30 C31 0.8(4) . .
P3 C29 C30 C31 -177.0(2) . .
C29 C30 C31 C32 0.2(4) . .
C30 C31 C32 C33 -1.4(5) . .
C31 C32 C33 C34 1.5(5) . .
C32 C33 C34 C29 -0.5(5) . .
C30 C29 C34 C33 -0.7(4) . .
P3 C29 C34 C33 177.2(2) . .
C40 C35 C36 C37 -0.6(4) . .
P3 C35 C36 C37 175.7(2) . .
C35 C36 C37 C38 0.0(5) . .
C36 C37 C38 C39 0.5(5) . .
C37 C38 C39 C40 -0.3(5) . .
C38 C39 C40 C35 -0.3(4) . .
C36 C35 C40 C39 0.7(4) . .
P3 C35 C40 C39 -175.8(2) . .
C46 C41 C42 C43 2.9(5) . .
P4 C41 C42 C43 -171.0(2) . .
C41 C42 C43 C44 -1.3(5) . .
C42 C43 C44 C45 -1.0(5) . .
C43 C44 C45 C46 1.6(5) . .
C44 C45 C46 C41 0.1(5) . .
C42 C41 C46 C45 -2.3(4) . .
P4 C41 C46 C45 171.2(2) . .
C52 C47 C48 C49 -1.7(4) . .
P4 C47 C48 C49 179.9(2) . .
C47 C48 C49 C50 0.8(5) . .
C48 C49 C50 C51 0.0(5) . .
C49 C50 C51 C52 0.3(5) . .
C50 C51 C52 C47 -1.2(5) . .
C48 C47 C52 C51 1.9(5) . .
P4 C47 C52 C51 -179.6(2) . .
C58 C53 N2 N1 129.3(3) . .
C54 C53 N2 N1 -107.6(3) . .
C10 C5 P1 C1 -142.3(2) . .
C6 C5 P1 C1 41.8(2) . .
C10 C5 P1 C11 -41.0(2) . .
C6 C5 P1 C11 143.0(2) . .
C10 C5 P1 Mo1 99.2(2) . .
C6 C5 P1 Mo1 -76.8(2) . .
C2 C1 P1 C5 172.96(18) . .
C2 C1 P1 C11 71.1(2) . .
C2 C1 P1 Mo1 -56.58(19) . .
C16 C11 P1 C5 126.5(2) . .
C12 C11 P1 C5 -55.4(2) . .
C16 C11 P1 C1 -129.6(2) . .
C12 C11 P1 C1 48.5(2) . .
C16 C11 P1 Mo1 -14.2(3) . .
C12 C11 P1 Mo1 163.92(18) . .
C28 C23 P2 C17 167.8(2) . .
C24 C23 P2 C17 -17.6(3) . .
C28 C23 P2 C2 62.4(2) . .
C24 C23 P2 C2 -122.9(2) . .
C28 C23 P2 Mo1 -55.6(2) . .
C24 C23 P2 Mo1 119.1(2) . .
C22 C17 P2 C23 107.4(2) . .
C18 C17 P2 C23 -68.6(2) . .
C22 C17 P2 C2 -147.2(2) . .
C18 C17 P2 C2 36.8(3) . .
C22 C17 P2 Mo1 -23.1(3) . .
C18 C17 P2 Mo1 160.84(19) . .
C1 C2 P2 C23 -151.40(19) . .
C1 C2 P2 C17 104.1(2) . .
C1 C2 P2 Mo1 -29.8(2) . .
C30 C29 P3 C35 -131.2(2) . .
C34 C29 P3 C35 51.0(2) . .
C30 C29 P3 C3 123.8(2) . .
C34 C29 P3 C3 -54.0(3) . .
C30 C29 P3 Mo1 7.9(3) . .
C34 C29 P3 Mo1 -169.86(19) . .
C36 C35 P3 C29 -103.0(2) . .
C40 C35 P3 C29 73.4(2) . .
C36 C35 P3 C3 0.3(3) . .
C40 C35 P3 C3 176.6(2) . .
C36 C35 P3 Mo1 119.8(2) . .
C40 C35 P3 Mo1 -63.9(2) . .
C4 C3 P3 C29 -176.36(19) . .
C4 C3 P3 C35 81.8(2) . .
C4 C3 P3 Mo1 -49.8(2) . .
C42 C41 P4 C4 -164.0(2) . .
C46 C41 P4 C4 22.5(3) . .
C42 C41 P4 C47 95.2(2) . .
C46 C41 P4 C47 -78.4(3) . .
C42 C41 P4 Mo1 -46.4(3) . .
C46 C41 P4 Mo1 140.0(2) . .
C3 C4 P4 C41 84.4(2) . .
C3 C4 P4 C47 -174.1(2) . .
C3 C4 P4 Mo1 -38.8(2) . .
C48 C47 P4 C41 -21.9(3) . .
C52 C47 P4 C41 159.7(2) . .
C48 C47 P4 C4 -127.1(3) . .
C52 C47 P4 C4 54.5(3) . .
C48 C47 P4 Mo1 112.3(2) . .
C52 C47 P4 Mo1 -66.1(3) . .
