# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_K6PDIMoI
_database_code_depnum_ccdc_archive 'CCDC 1447711'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            K6PDIMoI
_chemical_formula_moiety         'C39 H40 I Mo N3 P2, C3.995 H9.990 O'
_chemical_formula_sum            'C42.995 H49.990 I Mo N3 O P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         909.64
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.9610(4)
_cell_length_b                   11.7192(3)
_cell_length_c                   32.6884(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4199.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.237
_cell_measurement_theta_max      25.207
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848

_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_T_max  0.745

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω and φ scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            38146
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_full        25.70
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       37

_refine_special_details          
;
;

_reflns_number_total             7978
_reflns_number_gt                7296
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1118
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_number_reflns         7978
_refine_ls_number_parameters     446
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+7.3512P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.023
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 3009 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.040(8)

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XShell ver. 6.3.1 (Bruker AXS, 2004)'
_computing_publication_material  'Bruker APEX2 v2013.6-2 (Bruker-AXS, 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.68071(4) 0.19678(4) 0.53745(2) 0.02181(14) Uani d . . . 1.0 A -1
Mo Mo1 0.64689(6) 0.40261(6) 0.58511(2) 0.01811(16) Uani d . . . 1.0 A -1
P P1 0.75106(19) 0.49248(17) 0.52632(6) 0.0183(4) Uani d . . . 1.0 A -1
P P2 0.5779(2) 0.26639(18) 0.63870(6) 0.0223(5) Uani d . . . 1.0 A -1
N N1 0.7774(6) 0.4744(6) 0.6165(2) 0.0237(15) Uani d . . . 1.0 A -1
N N2 0.5866(6) 0.5609(5) 0.60315(18) 0.0189(13) Uani d . . . 1.0 A -1
N N3 0.4560(6) 0.4116(6) 0.57158(18) 0.0231(14) Uani d . . . 1.0 A -1
C C1 0.8926(9) 0.6369(8) 0.6477(3) 0.035(2) Uani d . . . 1.0 A -1
H H1A 0.9533 0.5789 0.655 0.053 Uiso calc U . R 1.0 A -1
H H1B 0.8698 0.68 0.6723 0.053 Uiso calc U . R 1.0 A -1
H H1C 0.9273 0.689 0.6274 0.053 Uiso calc U . R 1.0 A -1
C C2 0.7823(8) 0.5803(7) 0.6304(2) 0.0258(18) Uani d . . . 1.0 A -1
C C3 0.6674(9) 0.6319(7) 0.6241(2) 0.0258(18) Uani d . . . 1.0 A -1
C C4 0.6297(9) 0.7432(8) 0.6355(3) 0.033(2) Uani d . . . 1.0 A -1
H H4 0.6824 0.7917 0.6506 0.04 Uiso calc U . R 1.0 A -1
C C5 0.5134(9) 0.7802(7) 0.6240(3) 0.037(2) Uani d . . . 1.0 A -1
H H5 0.4888 0.8561 0.63 0.044 Uiso calc U . R 1.0 A -1
C C6 0.4338(9) 0.7080(8) 0.6040(3) 0.036(2) Uani d . . . 1.0 A -1
H H6 0.3544 0.7338 0.5969 0.043 Uiso calc U . R 1.0 A -1
C C7 0.4695(8) 0.5975(7) 0.5941(3) 0.0284(18) Uani d . . . 1.0 A -1
C C8 0.3971(8) 0.5090(8) 0.5780(2) 0.0278(19) Uani d . . . 1.0 A -1
C C9 0.2634(9) 0.5239(10) 0.5711(3) 0.040(2) Uani d . . . 1.0 A -1
H H9A 0.2433 0.5033 0.5428 0.06 Uiso calc U . R 1.0 A -1
H H9B 0.241 0.6037 0.576 0.06 Uiso calc U . R 1.0 A -1
H H9C 0.2182 0.4746 0.5899 0.06 Uiso calc U . R 1.0 A -1
C C10 0.8457(8) 0.3837(7) 0.6019(2) 0.0256(17) Uani d . . . 1.0 A -1
H H10 0.8646 0.3225 0.6222 0.031 Uiso calc U . R 1.0 A -1
C C11 0.9466(7) 0.4100(8) 0.5713(3) 0.0285(18) Uani d . . . 1.0 A -1
H H11A 1.0057 0.3462 0.5714 0.034 Uiso calc U . R 1.0 A -1
H H11B 0.9903 0.4793 0.5804 0.034 Uiso calc U . R 1.0 A -1
C C12 0.9029(8) 0.4287(7) 0.5274(2) 0.0255(18) Uani d . . . 1.0 A -1
H H12A 0.9011 0.3546 0.5128 0.031 Uiso calc U . R 1.0 A -1
H H12B 0.961 0.4793 0.513 0.031 Uiso calc U . R 1.0 A -1
C C13 0.6994(7) 0.4842(6) 0.4734(2) 0.0213(16) Uani d . . . 1.0 A -1
C C14 0.5893(7) 0.4275(6) 0.4637(2) 0.0208(15) Uani d . . . 1.0 A -1
H H14 0.5443 0.3903 0.4847 0.025 Uiso calc U . R 1.0 A -1
C C15 0.5467(7) 0.4259(7) 0.4240(2) 0.0226(17) Uani d . . . 1.0 A -1
H H15 0.4727 0.3875 0.4176 0.027 Uiso calc U . R 1.0 A -1
C C16 0.6119(8) 0.4801(7) 0.3936(2) 0.0258(18) Uani d . . . 1.0 A -1
H H16 0.5826 0.4785 0.3662 0.031 Uiso calc U . R 1.0 A -1
C C17 0.7205(8) 0.5373(8) 0.4024(3) 0.030(2) Uani d . . . 1.0 A -1
H H17 0.7644 0.5759 0.3815 0.037 Uiso calc U . R 1.0 A -1
C C18 0.7625(8) 0.5366(7) 0.4421(2) 0.0255(18) Uani d . . . 1.0 A -1
H H18 0.8376 0.5735 0.4481 0.031 Uiso calc U . R 1.0 A -1
C C19 0.7789(7) 0.6463(6) 0.5308(2) 0.0190(16) Uani d . . . 1.0 A -1
C C20 0.6795(8) 0.7192(6) 0.5276(2) 0.0245(17) Uani d . . . 1.0 A -1
H H20 0.6007 0.6885 0.5227 0.029 Uiso calc U . R 1.0 A -1
C C21 0.6939(8) 0.8360(7) 0.5315(2) 0.0277(18) Uani d . . . 1.0 A -1
H H21 0.6255 0.8851 0.5286 0.033 Uiso calc U . R 1.0 A -1
C C22 0.8083(8) 0.8813(7) 0.5396(2) 0.0286(17) Uani d . . . 1.0 A -1
H H22 0.8183 0.9613 0.5428 0.034 Uiso calc U . R 1.0 A -1
C C23 0.9078(7) 0.8088(8) 0.5431(3) 0.0297(18) Uani d . . . 1.0 A -1
H H23 0.9863 0.8397 0.5484 0.036 Uiso calc U . R 1.0 A -1
C C24 0.8938(7) 0.6903(7) 0.5388(2) 0.0241(16) Uani d . . . 1.0 A -1
H H24 0.9622 0.641 0.5414 0.029 Uiso calc U . R 1.0 A -1
C C25 0.3812(7) 0.3084(8) 0.5628(2) 0.0253(17) Uani d . . . 1.0 A -1
H H25A 0.4271 0.2568 0.5444 0.03 Uiso calc U . R 1.0 A -1
H H25B 0.3053 0.3314 0.5486 0.03 Uiso calc U . R 1.0 A -1
C C26 0.3489(8) 0.2452(7) 0.6021(2) 0.0287(18) Uani d . . . 1.0 A -1
H H26A 0.3204 0.3017 0.6225 0.034 Uiso calc U . R 1.0 A -1
H H26B 0.2799 0.1931 0.5964 0.034 Uiso calc U . R 1.0 A -1
C C27 0.4505(8) 0.1769(7) 0.6208(2) 0.0259(18) Uani d . . . 1.0 A -1
H H27A 0.4814 0.1219 0.6003 0.031 Uiso calc U . R 1.0 A -1
H H27B 0.4179 0.1328 0.6442 0.031 Uiso calc U . R 1.0 A -1
C C28 0.6902(8) 0.1644(7) 0.6586(2) 0.0263(18) Uani d . . . 1.0 A -1
C C29 0.7149(8) 0.0619(7) 0.6382(3) 0.0294(19) Uani d . . . 1.0 A -1
H H29 0.6667 0.0396 0.6154 0.035 Uiso calc U . R 1.0 A -1
C C30 0.8098(8) -0.0072(7) 0.6514(3) 0.0304(19) Uani d . . . 1.0 A -1
H H30 0.8281 -0.0755 0.6371 0.037 Uiso calc U . R 1.0 A -1
C C31 0.8773(9) 0.0224(9) 0.6850(3) 0.042(2) Uani d . . . 1.0 A -1
H H31 0.9402 -0.0268 0.6945 0.051 Uiso calc U . R 1.0 A -1
C C32 0.8546(10) 0.1223(10) 0.7049(3) 0.048(3) Uani d . . . 1.0 A -1
H H32 0.9018 0.1426 0.7282 0.058 Uiso calc U . R 1.0 A -1
C C33 0.7628(9) 0.1947(9) 0.6913(3) 0.037(2) Uani d . . . 1.0 A -1
H H33 0.7499 0.2657 0.7047 0.045 Uiso calc U . R 1.0 A -1
C C34 0.5165(8) 0.3252(8) 0.6860(2) 0.030(2) Uani d . . . 1.0 A -1
C C35 0.4862(10) 0.2569(9) 0.7192(3) 0.043(3) Uani d . . . 1.0 A -1
H H35 0.4978 0.1767 0.7175 0.052 Uiso calc U . R 1.0 A -1
C C36 0.4393(11) 0.3044(11) 0.7547(3) 0.053(3) Uani d . . . 1.0 A -1
H H36 0.426 0.2565 0.7777 0.063 Uiso calc U . R 1.0 A -1
C C37 0.4125(12) 0.4144(10) 0.7577(3) 0.055(3) Uani d . . . 1.0 A -1
H H37 0.3786 0.445 0.7821 0.066 Uiso calc U . R 1.0 A -1
C C38 0.4349(14) 0.4823(10) 0.7247(3) 0.062(4) Uani d . . . 1.0 A -1
H H38 0.4121 0.5605 0.7256 0.075 Uiso calc U . R 1.0 A -1
C C39 0.4910(12) 0.4390(9) 0.6895(3) 0.051(3) Uani d . . . 1.0 A -1
H H39 0.5117 0.4893 0.6678 0.061 Uiso calc U . R 1.0 A -1
O O1A 0.1955(13) 0.8937(12) 0.7065(4) 0.064(2) Uiso d U P G 0.416(4) B -2
C C1A 0.174(2) 0.7065(14) 0.6784(7) 0.064(2) Uiso d U P G 0.416(4) B -2
H H1AA 0.2163 0.6337 0.6743 0.096 Uiso calc U P R 0.416(4) B -2
H H1AB 0.1516 0.7388 0.6518 0.096 Uiso calc U P R 0.416(4) B -2
H H1AC 0.1003 0.6939 0.6948 0.096 Uiso calc U P R 0.416(4) B -2
C C2A 0.2579(16) 0.7887(13) 0.7007(7) 0.064(2) Uiso d U P G 0.416(4) B -2
H H2AA 0.2815 0.7564 0.7276 0.077 Uiso calc U P R 0.416(4) B -2
H H2AB 0.3329 0.8014 0.6845 0.077 Uiso calc U P R 0.416(4) B -2
C C3A 0.2661(17) 0.9773(14) 0.7272(7) 0.064(2) Uiso d U P G 0.416(4) B -2
H H3AA 0.3414 0.9936 0.7115 0.077 Uiso calc U P R 0.416(4) B -2
H H3AB 0.2899 0.9487 0.7545 0.077 Uiso calc U P R 0.416(4) B -2
C C4A 0.191(2) 1.0852(13) 0.7315(7) 0.064(2) Uiso d U P G 0.416(4) B -2
H H4AA 0.2386 1.1435 0.7457 0.096 Uiso calc U P R 0.416(4) B -2
H H4AB 0.1167 1.0685 0.7472 0.096 Uiso calc U P R 0.416(4) B -2
H H4AC 0.168 1.1133 0.7043 0.096 Uiso calc U P R 0.416(4) B -2
O O1B 0.131(5) 0.956(4) 0.7293(15) 0.064(2) Uiso d U P G 0.116(4) C -3
C C1B 0.172(8) 0.770(5) 0.756(3) 0.064(2) Uiso d U P G 0.116(4) C -3
H H1BA 0.1329 0.6992 0.7652 0.096 Uiso calc U P R 0.116(4) C -3
H H1BB 0.2191 0.8031 0.7784 0.096 Uiso calc U P R 0.116(4) C -3
H H1BC 0.2256 0.7537 0.7328 0.096 Uiso calc U P R 0.116(4) C -3
C C2B 0.074(6) 0.854(5) 0.743(3) 0.064(2) Uiso d U P G 0.116(4) C -3
H H2BA 0.025 0.821 0.7201 0.077 Uiso calc U P R 0.116(4) C -3
H H2BB 0.0184 0.8706 0.7659 0.077 Uiso calc U P R 0.116(4) C -3
C C3B 0.047(6) 1.041(5) 0.716(3) 0.064(2) Uiso d U P G 0.116(4) C -3
H H3BA -0.0085 1.0613 0.7388 0.077 Uiso calc U P R 0.116(4) C -3
H H3BB -0.0019 1.0115 0.6931 0.077 Uiso calc U P R 0.116(4) C -3
C C4B 0.119(8) 1.146(5) 0.703(3) 0.064(2) Uiso d U P G 0.116(4) C -3
H H4BA 0.0616 1.2047 0.6934 0.096 Uiso calc U P R 0.116(4) C -3
H H4BB 0.1733 1.1249 0.6801 0.096 Uiso calc U P R 0.116(4) C -3
H H4BC 0.1667 1.1745 0.7257 0.096 Uiso calc U P R 0.116(4) C -3
O O1C 0.052(2) 1.015(2) 0.7605(7) 0.064(2) Uiso d U P G 0.244(4) D -4
C C1C -0.074(3) 0.870(3) 0.7901(13) 0.064(2) Uiso d U P G 0.244(4) D -4
H H1CA -0.0775 0.7888 0.7964 0.096 Uiso calc U P R 0.244(4) D -4
H H1CB -0.1407 0.8907 0.7716 0.096 Uiso calc U P R 0.244(4) D -4
H H1CC -0.0804 0.9146 0.8154 0.096 Uiso calc U P R 0.244(4) D -4
C C2C 0.047(3) 0.897(2) 0.7695(12) 0.064(2) Uiso d U P G 0.244(4) D -4
H H2CA 0.1156 0.8762 0.7878 0.077 Uiso calc U P R 0.244(4) D -4
H H2CB 0.0551 0.8522 0.7439 0.077 Uiso calc U P R 0.244(4) D -4
C C3C 0.162(3) 1.050(2) 0.7411(12) 0.064(2) Uiso d U P G 0.244(4) D -4
H H3CA 0.1718 1.008 0.715 0.077 Uiso calc U P R 0.244(4) D -4
H H3CB 0.2322 1.0319 0.7589 0.077 Uiso calc U P R 0.244(4) D -4
C C4C 0.156(4) 1.177(2) 0.7330(12) 0.064(2) Uiso d U P G 0.244(4) D -4
H H4CA 0.2316 1.2017 0.7196 0.096 Uiso calc U P R 0.244(4) D -4
H H4CB 0.1466 1.2179 0.759 0.096 Uiso calc U P R 0.244(4) D -4
H H4CC 0.0864 1.1941 0.7152 0.096 Uiso calc U P R 0.244(4) D -4
O O1D 0.175(2) 0.760(2) 0.6911(7) 0.064(2) Uiso d U P G 0.223(4) E -5
C C1D 0.154(5) 0.558(2) 0.6897(13) 0.064(2) Uiso d U P G 0.223(4) E -5
H H1DA 0.1493 0.4892 0.7069 0.096 Uiso calc U P R 0.223(4) E -5
H H1DB 0.2232 0.5512 0.671 0.096 Uiso calc U P R 0.223(4) E -5
H H1DC 0.0781 0.5645 0.6738 0.096 Uiso calc U P R 0.223(4) E -5
C C2D 0.169(4) 0.662(2) 0.7165(9) 0.064(2) Uiso d U P G 0.223(4) E -5
H H2DA 0.0992 0.6689 0.7356 0.077 Uiso calc U P R 0.223(4) E -5
H H2DB 0.2448 0.6556 0.7328 0.077 Uiso calc U P R 0.223(4) E -5
C C3D 0.190(5) 0.864(2) 0.7132(9) 0.064(2) Uiso d U P G 0.223(4) E -5
H H3DA 0.2657 0.861 0.7295 0.077 Uiso calc U P R 0.223(4) E -5
H H3DB 0.1202 0.8744 0.7323 0.077 Uiso calc U P R 0.223(4) E -5
C C4D 0.195(5) 0.962(2) 0.6831(13) 0.064(2) Uiso d U P G 0.223(4) E -5
H H4DA 0.2049 1.034 0.6981 0.096 Uiso calc U P R 0.223(4) E -5
H H4DB 0.119 0.9647 0.6673 0.096 Uiso calc U P R 0.223(4) E -5
H H4DC 0.264 0.9513 0.6645 0.096 Uiso calc U P R 0.223(4) E -5


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Mo1 . 2.8954(8) ?
Mo1 N1 . 1.952(7) ?
Mo1 N2 . 2.055(6) ?
Mo1 N3 . 2.141(7) ?
Mo1 C10 . 2.257(8) ?
Mo1 P1 . 2.471(2) ?
Mo1 P2 . 2.488(2) ?
P1 C13 . 1.822(8) ?
P1 C12 . 1.825(9) ?
P1 C19 . 1.834(8) ?
P2 C34 . 1.822(8) ?
P2 C28 . 1.835(9) ?
P2 C27 . 1.842(8) ?
N1 C2 . 1.322(11) ?
N1 C10 . 1.386(11) ?
N2 C7 . 1.386(11) ?
N2 C3 . 1.394(10) ?
N3 C8 . 1.328(12) ?
N3 C25 . 1.490(11) ?
C1 C2 . 1.491(12) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.412(13) ?
C3 C4 . 1.418(12) ?
C4 C5 . 1.398(14) ?
C4 H4 . 0.95 ?
C5 C6 . 1.380(14) ?
C5 H5 . 0.95 ?
C6 C7 . 1.391(13) ?
C6 H6 . 0.95 ?
C7 C8 . 1.408(13) ?
C8 C9 . 1.492(12) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.523(11) ?
C10 H10 . 1.0 ?
C11 C12 . 1.527(11) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C18 . 1.381(11) ?
C13 C14 . 1.413(11) ?
C14 C15 . 1.381(11) ?
C14 H14 . 0.95 ?
C15 C16 . 1.379(11) ?
C15 H15 . 0.95 ?
C16 C17 . 1.396(12) ?
C16 H16 . 0.95 ?
C17 C18 . 1.377(12) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C24 . 1.387(11) ?
C19 C20 . 1.388(11) ?
C20 C21 . 1.384(11) ?
C20 H20 . 0.95 ?
C21 C22 . 1.387(13) ?
C21 H21 . 0.95 ?
C22 C23 . 1.387(12) ?
C22 H22 . 0.95 ?
C23 C24 . 1.404(12) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 C26 . 1.527(11) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.501(12) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C33 . 1.380(12) ?
C28 C29 . 1.400(12) ?
C29 C30 . 1.387(12) ?
C29 H29 . 0.95 ?
C30 C31 . 1.369(14) ?
C30 H30 . 0.95 ?
C31 C32 . 1.362(16) ?
C31 H31 . 0.95 ?
C32 C33 . 1.389(14) ?
C32 H32 . 0.95 ?
C33 H33 . 0.95 ?
C34 C39 . 1.367(14) ?
C34 C35 . 1.388(12) ?
C35 C36 . 1.388(13) ?
C35 H35 . 0.95 ?
C36 C37 . 1.326(17) ?
C36 H36 . 0.95 ?
C37 C38 . 1.364(16) ?
C37 H37 . 0.95 ?
C38 C39 . 1.400(15) ?
C38 H38 . 0.95 ?
C39 H39 . 0.95 ?
O1A C2A . 1.4196 ?
O1A C3A . 1.4196 ?
C1A C2A . 1.5177 ?
C1A H1AA . 0.98 ?
C1A H1AB . 0.98 ?
C1A H1AC . 0.98 ?
C2A H2AA . 0.99 ?
C2A H2AB . 0.99 ?
C3A C4A . 1.5179 ?
C3A H3AA . 0.99 ?
C3A H3AB . 0.99 ?
C4A H4AA . 0.98 ?
C4A H4AB . 0.98 ?
C4A H4AC . 0.98 ?
O1B C3B . 1.4194 ?
O1B C2B . 1.4195 ?
C1B C2B . 1.518 ?
C1B H1BA . 0.98 ?
C1B H1BB . 0.98 ?
C1B H1BC . 0.98 ?
C2B H2BA . 0.99 ?
C2B H2BB . 0.99 ?
C3B C4B . 1.5179(12) ?
C3B H3BA . 0.99 ?
C3B H3BB . 0.99 ?
C4B H4BA . 0.98 ?
C4B H4BB . 0.98 ?
C4B H4BC . 0.98 ?
O1C C2C . 1.4195 ?
O1C C3C . 1.4196 ?
C1C C2C . 1.518 ?
C1C H1CA . 0.98 ?
C1C H1CB . 0.98 ?
C1C H1CC . 0.98 ?
C2C H2CA . 0.99 ?
C2C H2CB . 0.99 ?
C3C C4C . 1.5179 ?
C3C H3CA . 0.99 ?
C3C H3CB . 0.99 ?
C4C H4CA . 0.98 ?
C4C H4CB . 0.98 ?
C4C H4CC . 0.98 ?
O1D C2D . 1.4195 ?
O1D C3D . 1.4196 ?
C1D C2D . 1.518 ?
C1D H1DA . 0.98 ?
C1D H1DB . 0.98 ?
C1D H1DC . 0.98 ?
C2D H2DA . 0.99 ?
C2D H2DB . 0.99 ?
C3D C4D . 1.518 ?
C3D H3DA . 0.99 ?
C3D H3DB . 0.99 ?
C4D H4DA . 0.98 ?
C4D H4DB . 0.98 ?
C4D H4DC . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Mo1 N2 . . 72.3(3) ?
N1 Mo1 N3 . . 143.5(3) ?
N2 Mo1 N3 . . 72.6(3) ?
N1 Mo1 C10 . . 37.6(3) ?
N2 Mo1 C10 . . 109.2(3) ?
N3 Mo1 C10 . . 176.4(3) ?
N1 Mo1 P1 . . 83.5(2) ?
N2 Mo1 P1 . . 89.26(18) ?
N3 Mo1 P1 . . 105.66(18) ?
C10 Mo1 P1 . . 77.6(2) ?
N1 Mo1 P2 . . 97.4(2) ?
N2 Mo1 P2 . . 106.22(18) ?
N3 Mo1 P2 . . 83.12(18) ?
C10 Mo1 P2 . . 93.4(2) ?
P1 Mo1 P2 . . 164.06(7) ?
N1 Mo1 I1 . . 123.3(2) ?
N2 Mo1 I1 . . 161.34(18) ?
N3 Mo1 I1 . . 93.15(18) ?
C10 Mo1 I1 . . 85.7(2) ?
P1 Mo1 I1 . . 82.96(5) ?
P2 Mo1 I1 . . 83.29(5) ?
C13 P1 C12 . . 106.3(4) ?
C13 P1 C19 . . 100.4(3) ?
C12 P1 C19 . . 104.4(4) ?
C13 P1 Mo1 . . 124.9(3) ?
C12 P1 Mo1 . . 103.4(3) ?
C19 P1 Mo1 . . 115.7(2) ?
C34 P2 C28 . . 101.2(4) ?
C34 P2 C27 . . 101.8(4) ?
C28 P2 C27 . . 104.5(4) ?
C34 P2 Mo1 . . 117.8(3) ?
C28 P2 Mo1 . . 117.6(3) ?
C27 P2 Mo1 . . 111.8(3) ?
C2 N1 C10 . . 144.8(8) ?
C2 N1 Mo1 . . 127.9(6) ?
C10 N1 Mo1 . . 83.3(5) ?
C7 N2 C3 . . 120.6(7) ?
C7 N2 Mo1 . . 121.0(5) ?
C3 N2 Mo1 . . 118.4(5) ?
C8 N3 C25 . . 117.4(7) ?
C8 N3 Mo1 . . 119.0(6) ?
C25 N3 Mo1 . . 122.6(5) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 108.4(7) ?
N1 C2 C1 . . 125.5(8) ?
C3 C2 C1 . . 126.0(8) ?
N2 C3 C2 . . 112.5(7) ?
N2 C3 C4 . . 119.5(8) ?
C2 C3 C4 . . 128.0(8) ?
C5 C4 C3 . . 118.8(9) ?
C5 C4 H4 . . 120.6 ?
C3 C4 H4 . . 120.6 ?
C6 C5 C4 . . 120.9(8) ?
C6 C5 H5 . . 119.6 ?
C4 C5 H5 . . 119.6 ?
C5 C6 C7 . . 120.2(9) ?
C5 C6 H6 . . 119.9 ?
C7 C6 H6 . . 119.9 ?
N2 C7 C6 . . 119.9(8) ?
N2 C7 C8 . . 112.0(8) ?
C6 C7 C8 . . 127.9(8) ?
N3 C8 C7 . . 114.7(7) ?
N3 C8 C9 . . 123.7(9) ?
C7 C8 C9 . . 121.5(9) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N1 C10 C11 . . 117.6(7) ?
N1 C10 Mo1 . . 59.2(4) ?
C11 C10 Mo1 . . 121.5(5) ?
N1 C10 H10 . . 115.6 ?
C11 C10 H10 . . 115.6 ?
Mo1 C10 H10 . . 115.6 ?
C10 C11 C12 . . 114.7(7) ?
C10 C11 H11A . . 108.6 ?
C12 C11 H11A . . 108.6 ?
C10 C11 H11B . . 108.6 ?
C12 C11 H11B . . 108.6 ?
H11A C11 H11B . . 107.6 ?
C11 C12 P1 . . 111.3(6) ?
C11 C12 H12A . . 109.4 ?
P1 C12 H12A . . 109.4 ?
C11 C12 H12B . . 109.4 ?
P1 C12 H12B . . 109.4 ?
H12A C12 H12B . . 108.0 ?
C18 C13 C14 . . 118.0(7) ?
C18 C13 P1 . . 121.6(6) ?
C14 C13 P1 . . 120.3(6) ?
C15 C14 C13 . . 120.5(7) ?
C15 C14 H14 . . 119.8 ?
C13 C14 H14 . . 119.8 ?
C16 C15 C14 . . 119.7(8) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C15 C16 C17 . . 120.9(7) ?
C15 C16 H16 . . 119.5 ?
C17 C16 H16 . . 119.5 ?
C18 C17 C16 . . 118.5(8) ?
C18 C17 H17 . . 120.7 ?
C16 C17 H17 . . 120.7 ?
C17 C18 C13 . . 122.3(8) ?
C17 C18 H18 . . 118.9 ?
C13 C18 H18 . . 118.9 ?
C24 C19 C20 . . 119.9(7) ?
C24 C19 P1 . . 122.1(6) ?
C20 C19 P1 . . 117.9(6) ?
C21 C20 C19 . . 120.9(8) ?
C21 C20 H20 . . 119.6 ?
C19 C20 H20 . . 119.6 ?
C20 C21 C22 . . 119.9(8) ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C21 C22 C23 . . 119.5(7) ?
C21 C22 H22 . . 120.3 ?
C23 C22 H22 . . 120.3 ?
C22 C23 C24 . . 120.8(7) ?
C22 C23 H23 . . 119.6 ?
C24 C23 H23 . . 119.6 ?
C19 C24 C23 . . 119.0(7) ?
C19 C24 H24 . . 120.5 ?
C23 C24 H24 . . 120.5 ?
N3 C25 C26 . . 111.0(6) ?
N3 C25 H25A . . 109.4 ?
C26 C25 H25A . . 109.4 ?
N3 C25 H25B . . 109.4 ?
C26 C25 H25B . . 109.4 ?
H25A C25 H25B . . 108.0 ?
C27 C26 C25 . . 115.5(7) ?
C27 C26 H26A . . 108.4 ?
C25 C26 H26A . . 108.4 ?
C27 C26 H26B . . 108.4 ?
C25 C26 H26B . . 108.4 ?
H26A C26 H26B . . 107.5 ?
C26 C27 P2 . . 112.9(6) ?
C26 C27 H27A . . 109.0 ?
P2 C27 H27A . . 109.0 ?
C26 C27 H27B . . 109.0 ?
P2 C27 H27B . . 109.0 ?
H27A C27 H27B . . 107.8 ?
C33 C28 C29 . . 118.6(8) ?
C33 C28 P2 . . 119.6(7) ?
C29 C28 P2 . . 121.4(7) ?
C30 C29 C28 . . 119.8(8) ?
C30 C29 H29 . . 120.1 ?
C28 C29 H29 . . 120.1 ?
C31 C30 C29 . . 120.5(9) ?
C31 C30 H30 . . 119.7 ?
C29 C30 H30 . . 119.7 ?
C32 C31 C30 . . 120.1(9) ?
C32 C31 H31 . . 119.9 ?
C30 C31 H31 . . 119.9 ?
C31 C32 C33 . . 120.3(10) ?
C31 C32 H32 . . 119.8 ?
C33 C32 H32 . . 119.8 ?
C28 C33 C32 . . 120.6(9) ?
C28 C33 H33 . . 119.7 ?
C32 C33 H33 . . 119.7 ?
C39 C34 C35 . . 116.7(8) ?
C39 C34 P2 . . 121.0(7) ?
C35 C34 P2 . . 122.2(7) ?
C36 C35 C34 . . 120.7(10) ?
C36 C35 H35 . . 119.6 ?
C34 C35 H35 . . 119.6 ?
C37 C36 C35 . . 122.3(10) ?
C37 C36 H36 . . 118.8 ?
C35 C36 H36 . . 118.8 ?
C36 C37 C38 . . 118.0(10) ?
C36 C37 H37 . . 121.0 ?
C38 C37 H37 . . 121.0 ?
C37 C38 C39 . . 121.3(11) ?
C37 C38 H38 . . 119.4 ?
C39 C38 H38 . . 119.4 ?
C34 C39 C38 . . 120.8(10) ?
C34 C39 H39 . . 119.6 ?
C38 C39 H39 . . 119.6 ?
C2A O1A C3A . . 113.5 ?
C2A C1A H1AA . . 109.5 ?
C2A C1A H1AB . . 109.5 ?
H1AA C1A H1AB . . 109.5 ?
C2A C1A H1AC . . 109.5 ?
H1AA C1A H1AC . . 109.5 ?
H1AB C1A H1AC . . 109.5 ?
O1A C2A C1A . . 108.8 ?
O1A C2A H2AA . . 109.9 ?
C1A C2A H2AA . . 109.9 ?
O1A C2A H2AB . . 109.9 ?
C1A C2A H2AB . . 109.9 ?
H2AA C2A H2AB . . 108.3 ?
O1A C3A C4A . . 108.8 ?
O1A C3A H3AA . . 109.9 ?
C4A C3A H3AA . . 109.9 ?
O1A C3A H3AB . . 109.9 ?
C4A C3A H3AB . . 109.9 ?
H3AA C3A H3AB . . 108.3 ?
C3A C4A H4AA . . 109.5 ?
C3A C4A H4AB . . 109.5 ?
H4AA C4A H4AB . . 109.5 ?
C3A C4A H4AC . . 109.5 ?
H4AA C4A H4AC . . 109.5 ?
H4AB C4A H4AC . . 109.5 ?
C3B O1B C2B . . 113.47(7) ?
C2B C1B H1BA . . 109.5 ?
C2B C1B H1BB . . 109.5 ?
H1BA C1B H1BB . . 109.5 ?
C2B C1B H1BC . . 109.5 ?
H1BA C1B H1BC . . 109.5 ?
H1BB C1B H1BC . . 109.5 ?
O1B C2B C1B . . 108.81(8) ?
O1B C2B H2BA . . 109.9 ?
C1B C2B H2BA . . 109.9 ?
O1B C2B H2BB . . 109.9 ?
C1B C2B H2BB . . 109.9 ?
H2BA C2B H2BB . . 108.3 ?
O1B C3B C4B . . 108.81(8) ?
O1B C3B H3BA . . 109.9 ?
C4B C3B H3BA . . 109.9 ?
O1B C3B H3BB . . 109.9 ?
C4B C3B H3BB . . 109.9 ?
H3BA C3B H3BB . . 108.3 ?
C3B C4B H4BA . . 109.5 ?
C3B C4B H4BB . . 109.5 ?
H4BA C4B H4BB . . 109.5 ?
C3B C4B H4BC . . 109.5 ?
H4BA C4B H4BC . . 109.5 ?
H4BB C4B H4BC . . 109.5 ?
C2C O1C C3C . . 113.5 ?
C2C C1C H1CA . . 109.5 ?
C2C C1C H1CB . . 109.5 ?
H1CA C1C H1CB . . 109.5 ?
C2C C1C H1CC . . 109.5 ?
H1CA C1C H1CC . . 109.5 ?
H1CB C1C H1CC . . 109.5 ?
O1C C2C C1C . . 108.8 ?
O1C C2C H2CA . . 109.9 ?
C1C C2C H2CA . . 109.9 ?
O1C C2C H2CB . . 109.9 ?
C1C C2C H2CB . . 109.9 ?
H2CA C2C H2CB . . 108.3 ?
O1C C3C C4C . . 108.8 ?
O1C C3C H3CA . . 109.9 ?
C4C C3C H3CA . . 109.9 ?
O1C C3C H3CB . . 109.9 ?
C4C C3C H3CB . . 109.9 ?
H3CA C3C H3CB . . 108.3 ?
C3C C4C H4CA . . 109.5 ?
C3C C4C H4CB . . 109.5 ?
H4CA C4C H4CB . . 109.5 ?
C3C C4C H4CC . . 109.5 ?
H4CA C4C H4CC . . 109.5 ?
H4CB C4C H4CC . . 109.5 ?
C2D O1D C3D . . 113.5 ?
C2D C1D H1DA . . 109.5 ?
C2D C1D H1DB . . 109.5 ?
H1DA C1D H1DB . . 109.5 ?
C2D C1D H1DC . . 109.5 ?
H1DA C1D H1DC . . 109.5 ?
H1DB C1D H1DC . . 109.5 ?
O1D C2D C1D . . 108.8 ?
O1D C2D H2DA . . 109.9 ?
C1D C2D H2DA . . 109.9 ?
O1D C2D H2DB . . 109.9 ?
C1D C2D H2DB . . 109.9 ?
H2DA C2D H2DB . . 108.3 ?
O1D C3D C4D . . 108.8 ?
O1D C3D H3DA . . 109.9 ?
C4D C3D H3DA . . 109.9 ?
O1D C3D H3DB . . 109.9 ?
C4D C3D H3DB . . 109.9 ?
H3DA C3D H3DB . . 108.3 ?
C3D C4D H4DA . . 109.5 ?
C3D C4D H4DB . . 109.5 ?
H4DA C4D H4DB . . 109.5 ?
C3D C4D H4DC . . 109.5 ?
H4DA C4D H4DC . . 109.5 ?
H4DB C4D H4DC . . 109.5 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 N1 C2 C3 . . . . 156.4(10) ?
Mo1 N1 C2 C3 . . . . 8.7(10) ?
C10 N1 C2 C1 . . . . -20.8(17) ?
Mo1 N1 C2 C1 . . . . -168.5(7) ?
C7 N2 C3 C2 . . . . -179.8(7) ?
Mo1 N2 C3 C2 . . . . -1.1(8) ?
C7 N2 C3 C4 . . . . -1.2(11) ?
Mo1 N2 C3 C4 . . . . 177.5(6) ?
N1 C2 C3 N2 . . . . -4.0(9) ?
C1 C2 C3 N2 . . . . 173.2(8) ?
N1 C2 C3 C4 . . . . 177.6(8) ?
C1 C2 C3 C4 . . . . -5.2(14) ?
N2 C3 C4 C5 . . . . -2.3(12) ?
C2 C3 C4 C5 . . . . 176.0(8) ?
C3 C4 C5 C6 . . . . 3.6(13) ?
C4 C5 C6 C7 . . . . -1.4(14) ?
C3 N2 C7 C6 . . . . 3.4(11) ?
Mo1 N2 C7 C6 . . . . -175.3(6) ?
C3 N2 C7 C8 . . . . -172.0(7) ?
Mo1 N2 C7 C8 . . . . 9.3(9) ?
C5 C6 C7 N2 . . . . -2.1(13) ?
C5 C6 C7 C8 . . . . 172.5(8) ?
C25 N3 C8 C7 . . . . 167.8(6) ?
Mo1 N3 C8 C7 . . . . -1.0(9) ?
C25 N3 C8 C9 . . . . -8.9(11) ?
Mo1 N3 C8 C9 . . . . -177.7(6) ?
N2 C7 C8 N3 . . . . -4.9(10) ?
C6 C7 C8 N3 . . . . -179.9(8) ?
N2 C7 C8 C9 . . . . 171.8(8) ?
C6 C7 C8 C9 . . . . -3.2(14) ?
C2 N1 C10 C11 . . . . -43.0(15) ?
Mo1 N1 C10 C11 . . . . 111.9(6) ?
C2 N1 C10 Mo1 . . . . -154.9(12) ?
N1 C10 C11 C12 . . . . -79.4(9) ?
Mo1 C10 C11 C12 . . . . -10.4(10) ?
C10 C11 C12 P1 . . . . 31.9(9) ?
C13 P1 C12 C11 . . . . -169.3(6) ?
C19 P1 C12 C11 . . . . 85.2(6) ?
Mo1 P1 C12 C11 . . . . -36.3(6) ?
C12 P1 C13 C18 . . . . -60.1(7) ?
C19 P1 C13 C18 . . . . 48.4(7) ?
Mo1 P1 C13 C18 . . . . -179.9(5) ?
C12 P1 C13 C14 . . . . 122.8(6) ?
C19 P1 C13 C14 . . . . -128.7(6) ?
Mo1 P1 C13 C14 . . . . 3.0(7) ?
C18 C13 C14 C15 . . . . -0.4(11) ?
P1 C13 C14 C15 . . . . 176.8(6) ?
C13 C14 C15 C16 . . . . -0.1(11) ?
C14 C15 C16 C17 . . . . -0.3(12) ?
C15 C16 C17 C18 . . . . 1.3(12) ?
C16 C17 C18 C13 . . . . -1.9(13) ?
C14 C13 C18 C17 . . . . 1.4(12) ?
P1 C13 C18 C17 . . . . -175.7(7) ?
C13 P1 C19 C24 . . . . -117.6(7) ?
C12 P1 C19 C24 . . . . -7.7(7) ?
Mo1 P1 C19 C24 . . . . 105.2(6) ?
C13 P1 C19 C20 . . . . 65.1(6) ?
C12 P1 C19 C20 . . . . 175.0(6) ?
Mo1 P1 C19 C20 . . . . -72.1(6) ?
C24 C19 C20 C21 . . . . 1.4(11) ?
P1 C19 C20 C21 . . . . 178.7(6) ?
C19 C20 C21 C22 . . . . -1.5(12) ?
C20 C21 C22 C23 . . . . 1.2(12) ?
C21 C22 C23 C24 . . . . -0.6(13) ?
C20 C19 C24 C23 . . . . -0.8(12) ?
P1 C19 C24 C23 . . . . -178.1(6) ?
C22 C23 C24 C19 . . . . 0.5(13) ?
C8 N3 C25 C26 . . . . -90.5(9) ?
Mo1 N3 C25 C26 . . . . 77.9(8) ?
N3 C25 C26 C27 . . . . -75.6(9) ?
C25 C26 C27 P2 . . . . 65.0(8) ?
C34 P2 C27 C26 . . . . 76.5(6) ?
C28 P2 C27 C26 . . . . -178.5(6) ?
Mo1 P2 C27 C26 . . . . -50.2(6) ?
C34 P2 C28 C33 . . . . -41.6(8) ?
C27 P2 C28 C33 . . . . -147.0(7) ?
Mo1 P2 C28 C33 . . . . 88.3(7) ?
C34 P2 C28 C29 . . . . 146.5(7) ?
C27 P2 C28 C29 . . . . 41.1(8) ?
Mo1 P2 C28 C29 . . . . -83.6(7) ?
C33 C28 C29 C30 . . . . 0.7(12) ?
P2 C28 C29 C30 . . . . 172.7(6) ?
C28 C29 C30 C31 . . . . 2.0(13) ?
C29 C30 C31 C32 . . . . -2.4(15) ?
C30 C31 C32 C33 . . . . 0.1(16) ?
C29 C28 C33 C32 . . . . -3.0(13) ?
P2 C28 C33 C32 . . . . -175.1(8) ?
C31 C32 C33 C28 . . . . 2.6(15) ?
C28 P2 C34 C39 . . . . 139.9(9) ?
C27 P2 C34 C39 . . . . -112.6(9) ?
Mo1 P2 C34 C39 . . . . 10.1(10) ?
C28 P2 C34 C35 . . . . -44.1(9) ?
C27 P2 C34 C35 . . . . 63.5(9) ?
Mo1 P2 C34 C35 . . . . -173.9(8) ?
C39 C34 C35 C36 . . . . -3.7(17) ?
P2 C34 C35 C36 . . . . -179.8(9) ?
C34 C35 C36 C37 . . . . 5.(2) ?
C35 C36 C37 C38 . . . . -1.(2) ?
C36 C37 C38 C39 . . . . -4.(2) ?
C35 C34 C39 C38 . . . . -1.3(18) ?
P2 C34 C39 C38 . . . . 174.9(10) ?
C37 C38 C39 C34 . . . . 5.(2) ?
C3A O1A C2A C1A . . . . -180.0 ?
C2A O1A C3A C4A . . . . 179.9 ?
C3B O1B C2B C1B . . . . 180.0 ?
C2B O1B C3B C4B . . . . -180.0 ?
C3C O1C C2C C1C . . . . 179.9 ?
C2C O1C C3C C4C . . . . -180.0 ?
C3D O1D C2D C1D . . . . -180.0 ?
C2D O1D C3D C4D . . . . 179.9 ?


_vrf_PLAT413_K6PDIMoI            
;
PROBLEM: Short Inter XH3 .. XHn     H1A    ..  H1DC    ..       1.51 Ang.  
RESPONSE: Short interactions appear between the main molecule and partially 
occupied solvent molecules that are in a channel.
;


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_K5PDIMoI
_database_code_depnum_ccdc_archive 'CCDC 1447712'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            K5PDIMoI
_chemical_formula_moiety         'C39 H41 I Mo N3 P2'
_chemical_formula_sum            'C39 H41 I Mo N3 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         836.53
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.343(3)
_cell_length_b                   10.343(3)
_cell_length_c                   33.282(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3560.(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4957
_cell_measurement_theta_min      2.3185
_cell_measurement_theta_max      25.2836
_cell_measurement_temperature    123.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.048
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1684

_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      123.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω and φ scans'

_diffrn_detector_area_resol_mean 8.3330

_diffrn_reflns_number            28748
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_full        25.48
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40

_refine_special_details          
;
;

_reflns_number_total             3312
_reflns_number_gt                2759
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1572
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_number_reflns         3312
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0821P)²+6.8101P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.943
_refine_diff_density_min         -1.622
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 990 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.02(2)

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'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.57889(7) 0.57889(7) 0 0.0390(3) Uani d T P S 1 . .
Mo Mo1 0.38068(8) 0.38068(8) 0 0.0258(3) Uani d T P S 1 . .
P P1 0.2618(3) 0.5210(3) 0.04820(8) 0.0288(6) Uani d . . . 1 . .
N N1 0.4551(10) 0.2273(9) 0.0355(3) 0.031(2) Uani d . . . 1 . .
N N2 0.2450(8) 0.2450(8) 0 0.026(2) Uani d T P S 1 . .
C C1 0.4269(13) 0.0008(12) 0.0618(3) 0.039(3) Uani d . . . 1 . .
H H1A 0.4452 -0.068 0.0424 0.059 Uiso calc U . R 1 . .
H H1B 0.3571 -0.0268 0.0798 0.059 Uiso calc U . R 1 . .
H H1C 0.5048 0.019 0.0776 0.059 Uiso calc U . R 1 . .
C C2 0.3856(11) 0.1228(10) 0.0394(3) 0.031(2) Uani d . . . 1 . .
C C3 0.2613(11) 0.1267(10) 0.0203(3) 0.029(2) Uani d . . . 1 . .
C C4 0.1659(12) 0.0321(11) 0.0202(3) 0.036(3) Uani d . . . 1 . .
H H4 0.18 -0.0467 0.0342 0.043 Uiso calc U . R 1 . .
C C5 0.0511(9) 0.0511(9) 0 0.035(3) Uani d T P S 1 . .
H H5 -0.0139 -0.0139 0 0.042 Uiso calc U P R 1 . .
C C6 0.5917(12) 0.2263(12) 0.0472(3) 0.039(3) Uani d . . . 1 . .
H H6A 0.6005 0.1836 0.0737 0.047 Uiso calc U . R 1 . .
H H6B 0.6226 0.3165 0.05 0.047 Uiso calc U . R 1 . .
C C7 0.6756(11) 0.1559(11) 0.0166(3) 0.029(2) Uani d . . . 1 . .
H H7A 0.644 0.066 0.0138 0.035 Uiso calc U . R 1 . .
H H7B 0.7654 0.1521 0.0269 0.035 Uiso calc U . R 1 . .
C C8 0.2206(11) 0.6760(11) 0.0250(3) 0.030(2) Uani d . . . 1 . .
H H8A 0.1625 0.7226 0.0437 0.036 Uiso calc U . R 1 . .
H H8B 0.3011 0.7274 0.0229 0.036 Uiso calc U . R 1 . .
C C9 0.3204(12) 0.5774(11) 0.0973(3) 0.035(3) Uani d . . . 1 . .
C C10 0.2369(13) 0.6311(11) 0.1251(3) 0.040(3) Uani d . . . 1 . .
H H10 0.1476 0.6394 0.1189 0.047 Uiso calc U . R 1 . .
C C11 0.2825(14) 0.6730(13) 0.1621(4) 0.047(3) Uani d . . . 1 . .
H H11 0.2249 0.7136 0.1805 0.057 Uiso calc U . R 1 . .
C C12 0.4088(15) 0.6567(12) 0.1725(4) 0.048(3) Uani d . . . 1 . .
H H12 0.4385 0.6827 0.1983 0.058 Uiso calc U . R 1 . .
C C13 0.4929(14) 0.6024(13) 0.1454(4) 0.049(3) Uani d . . . 1 . .
H H13 0.5814 0.5921 0.1523 0.059 Uiso calc U . R 1 . .
C C14 0.4480(12) 0.5621(11) 0.1076(3) 0.038(3) Uani d . . . 1 . .
H H14 0.5064 0.524 0.089 0.046 Uiso calc U . R 1 . .
C C15 0.1089(11) 0.4472(10) 0.0634(3) 0.030(2) Uani d . . . 1 . .
C C16 0.1168(12) 0.3256(11) 0.0822(3) 0.033(3) Uani d . . . 1 . .
H H16 0.1987 0.2855 0.0856 0.04 Uiso calc U . R 1 . .
C C17 0.0090(13) 0.2652(12) 0.0956(3) 0.039(3) Uani d . . . 1 . .
H H17 0.0169 0.184 0.1087 0.047 Uiso calc U . R 1 . .
C C18 -0.1114(13) 0.3185(13) 0.0907(3) 0.044(3) Uani d . . . 1 . .
H H18 -0.1861 0.2742 0.1 0.053 Uiso calc U . R 1 . .
C C19 -0.1233(13) 0.4372(14) 0.0720(3) 0.043(3) Uani d . . . 1 . .
H H19 -0.206 0.4757 0.0688 0.052 Uiso calc U . R 1 . .
C C20 -0.0131(11) 0.5000(13) 0.0580(3) 0.037(3) Uani d . . . 1 . .
H H20 -0.0217 0.5804 0.0445 0.045 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Mo1 . 2.8993(18) ?
Mo1 N2 . 1.984(11) ?
Mo1 N1 . 2.122(9) ?
Mo1 N1 7 2.122(9) ?
Mo1 P1 7 2.488(3) ?
Mo1 P1 . 2.488(3) ?
P1 C15 . 1.828(12) ?
P1 C8 . 1.830(11) ?
P1 C9 . 1.837(11) ?
N1 C2 . 1.305(15) ?
N1 C6 . 1.466(16) ?
N2 C3 7 1.407(12) ?
N2 C3 . 1.407(12) ?
C1 C2 . 1.526(15) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.436(16) ?
C3 C4 . 1.390(15) ?
C4 C5 . 1.379(14) ?
C4 H4 . 0.95 ?
C5 C4 7 1.379(14) ?
C5 H5 . 0.95 ?
C6 C7 . 1.523(15) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C8 7 1.539(14) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C7 7 1.539(14) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C14 . 1.373(17) ?
C9 C10 . 1.383(16) ?
C10 C11 . 1.389(16) ?
C10 H10 . 0.95 ?
C11 C12 . 1.361(19) ?
C11 H11 . 0.95 ?
C12 C13 . 1.37(2) ?
C12 H12 . 0.95 ?
C13 C14 . 1.405(16) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C15 C20 . 1.387(16) ?
C15 C16 . 1.406(16) ?
C16 C17 . 1.354(17) ?
C16 H16 . 0.95 ?
C17 C18 . 1.372(19) ?
C17 H17 . 0.95 ?
C18 C19 . 1.380(19) ?
C18 H18 . 0.95 ?
C19 C20 . 1.392(17) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Mo1 N1 . . 74.2(3) ?
N2 Mo1 N1 . 7 74.2(3) ?
N1 Mo1 N1 . 7 148.4(6) ?
N2 Mo1 P1 . 7 93.62(7) ?
N1 Mo1 P1 . 7 77.2(2) ?
N1 Mo1 P1 7 7 104.9(2) ?
N2 Mo1 P1 . . 93.62(7) ?
N1 Mo1 P1 . . 104.9(2) ?
N1 Mo1 P1 7 . 77.2(2) ?
P1 Mo1 P1 7 . 172.76(15) ?
N2 Mo1 I1 . . 180.00(6) ?
N1 Mo1 I1 . . 105.8(3) ?
N1 Mo1 I1 7 . 105.8(3) ?
P1 Mo1 I1 7 . 86.38(7) ?
P1 Mo1 I1 . . 86.38(7) ?
C15 P1 C8 . . 106.3(5) ?
C15 P1 C9 . . 99.9(5) ?
C8 P1 C9 . . 100.0(5) ?
C15 P1 Mo1 . . 111.3(3) ?
C8 P1 Mo1 . . 110.7(3) ?
C9 P1 Mo1 . . 126.6(4) ?
C2 N1 C6 . . 119.9(10) ?
C2 N1 Mo1 . . 118.4(8) ?
C6 N1 Mo1 . . 120.2(8) ?
C3 N2 C3 7 . 115.9(12) ?
C3 N2 Mo1 7 . 122.0(6) ?
C3 N2 Mo1 . . 122.0(6) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 115.2(10) ?
N1 C2 C1 . . 125.4(11) ?
C3 C2 C1 . . 119.4(10) ?
C4 C3 N2 . . 121.8(10) ?
C4 C3 C2 . . 128.1(10) ?
N2 C3 C2 . . 110.1(9) ?
C5 C4 C3 . . 120.8(11) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
C4 C5 C4 . 7 118.9(14) ?
C4 C5 H5 . . 120.5 ?
C4 C5 H5 7 . 120.5 ?
N1 C6 C7 . . 111.9(9) ?
N1 C6 H6A . . 109.2 ?
C7 C6 H6A . . 109.2 ?
N1 C6 H6B . . 109.2 ?
C7 C6 H6B . . 109.2 ?
H6A C6 H6B . . 107.9 ?
C6 C7 C8 . 7 113.3(9) ?
C6 C7 H7A . . 108.9 ?
C8 C7 H7A 7 . 108.9 ?
C6 C7 H7B . . 108.9 ?
C8 C7 H7B 7 . 108.9 ?
H7A C7 H7B . . 107.7 ?
C7 C8 P1 7 . 118.6(8) ?
C7 C8 H8A 7 . 107.7 ?
P1 C8 H8A . . 107.7 ?
C7 C8 H8B 7 . 107.7 ?
P1 C8 H8B . . 107.7 ?
H8A C8 H8B . . 107.1 ?
C14 C9 C10 . . 118.6(10) ?
C14 C9 P1 . . 120.2(9) ?
C10 C9 P1 . . 121.1(9) ?
C9 C10 C11 . . 120.5(12) ?
C9 C10 H10 . . 119.8 ?
C11 C10 H10 . . 119.8 ?
C12 C11 C10 . . 120.8(12) ?
C12 C11 H11 . . 119.6 ?
C10 C11 H11 . . 119.6 ?
C11 C12 C13 . . 119.6(11) ?
C11 C12 H12 . . 120.2 ?
C13 C12 H12 . . 120.2 ?
C12 C13 C14 . . 120.0(13) ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C9 C14 C13 . . 120.5(11) ?
C9 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 ?
C20 C15 C16 . . 117.5(11) ?
C20 C15 P1 . . 125.9(9) ?
C16 C15 P1 . . 116.5(9) ?
C17 C16 C15 . . 120.8(12) ?
C17 C16 H16 . . 119.6 ?
C15 C16 H16 . . 119.6 ?
C16 C17 C18 . . 121.5(12) ?
C16 C17 H17 . . 119.3 ?
C18 C17 H17 . . 119.3 ?
C17 C18 C19 . . 119.5(12) ?
C17 C18 H18 . . 120.3 ?
C19 C18 H18 . . 120.3 ?
C18 C19 C20 . . 119.5(12) ?
C18 C19 H19 . . 120.2 ?
C20 C19 H19 . . 120.2 ?
C15 C20 C19 . . 121.2(12) ?
C15 C20 H20 . . 119.4 ?
C19 C20 H20 . . 119.4 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 C3 . . . . -168.8(9) ?
Mo1 N1 C2 C3 . . . . -2.7(12) ?
C6 N1 C2 C1 . . . . 10.4(16) ?
Mo1 N1 C2 C1 . . . . 176.5(8) ?
C3 N2 C3 C4 7 . . . -0.1(7) ?
Mo1 N2 C3 C4 . . . . 179.9(7) ?
C3 N2 C3 C2 7 . . . 179.9(9) ?
Mo1 N2 C3 C2 . . . . -0.2(9) ?
N1 C2 C3 C4 . . . . -178.3(11) ?
C1 C2 C3 C4 . . . . 2.5(17) ?
N1 C2 C3 N2 . . . . 1.8(12) ?
C1 C2 C3 N2 . . . . -177.4(8) ?
N2 C3 C4 C5 . . . . 0.1(15) ?
C2 C3 C4 C5 . . . . -179.8(9) ?
C3 C4 C5 C4 . . . 7 -0.1(7) ?
C2 N1 C6 C7 . . . . 75.6(12) ?
Mo1 N1 C6 C7 . . . . -90.3(10) ?
N1 C6 C7 C8 . . . 7 62.8(13) ?
C15 P1 C8 C7 . . . 7 -71.9(9) ?
C9 P1 C8 C7 . . . 7 -175.4(8) ?
Mo1 P1 C8 C7 . . . 7 49.1(9) ?
C15 P1 C9 C14 . . . . 137.5(10) ?
C8 P1 C9 C14 . . . . -113.8(10) ?
Mo1 P1 C9 C14 . . . . 11.6(12) ?
C15 P1 C9 C10 . . . . -39.9(11) ?
C8 P1 C9 C10 . . . . 68.8(10) ?
Mo1 P1 C9 C10 . . . . -165.9(8) ?
C14 C9 C10 C11 . . . . 2.4(18) ?
P1 C9 C10 C11 . . . . 179.9(9) ?
C9 C10 C11 C12 . . . . -3.0(19) ?
C10 C11 C12 C13 . . . . 2.(2) ?
C11 C12 C13 C14 . . . . -1.(2) ?
C10 C9 C14 C13 . . . . -1.1(17) ?
P1 C9 C14 C13 . . . . -178.6(9) ?
C12 C13 C14 C9 . . . . 0.5(19) ?
C8 P1 C15 C20 . . . . 0.2(11) ?
C9 P1 C15 C20 . . . . 103.8(10) ?
Mo1 P1 C15 C20 . . . . -120.5(9) ?
C8 P1 C15 C16 . . . . -180.0(8) ?
C9 P1 C15 C16 . . . . -76.4(9) ?
Mo1 P1 C15 C16 . . . . 59.4(8) ?
C20 C15 C16 C17 . . . . -2.1(15) ?
P1 C15 C16 C17 . . . . 178.1(8) ?
C15 C16 C17 C18 . . . . 1.3(17) ?
C16 C17 C18 C19 . . . . -0.7(18) ?
C17 C18 C19 C20 . . . . 0.9(18) ?
C16 C15 C20 C19 . . . . 2.3(17) ?
P1 C15 C20 C19 . . . . -177.8(9) ?
C18 C19 C20 C15 . . . . -1.8(18) ?


_vrf_PLAT973_K5PDIMoI            
;
PROBLEM: Check Calcd Positive Residual Density on     Mo1       1.58 eA-3  
RESPONSE: Crystal/data quality is poor.  Best chosen from several mounts.
;
_vrf_RINTA01_K5PDIMoI            
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Crystal/data quality is poor.  Best chosen from several mounts.
;
_vrf_PLAT342_K5PDIMoI            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01694 Ang.  
RESPONSE: Crystal/data quality is poor.  Best chosen from several mounts.
;
_vrf_PLAT732_K5PDIMoI            
;
PROBLEM: Angle   Calc     93.6(2), Rep    93.62(7) ......       2.86 s.u.-R
RESPONSE: The validation software has access only to   
 the variances of the refined parameters as opposed to the full co-variance 
 matrix used by SHELXL for the calculation of derived parameters   
 with associated su's.
;
_vrf_PLAT971_K5PDIMoI            
;
PROBLEM: Check Calcd Residual Density  0.96A From      I1       1.76 eA-3  
RESPONSE: Crystal/data quality is poor.  Best chosen from several mounts.
;




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_K5PDIMoH2
_database_code_depnum_ccdc_archive 'CCDC 1447713'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            K5PDIMoH2
_chemical_formula_moiety         'C39 H41 Mo N3 P2'
_chemical_formula_sum            'C39 H41 Mo N3 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         709.63

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0248(3)
_cell_length_b                   10.4080(5)
_cell_length_c                   19.9821(9)
_cell_angle_alpha                88.4317(7)
_cell_angle_beta                 89.3949(7)
_cell_angle_gamma                89.6286(7)
_cell_volume                     1668.20(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6449
_cell_measurement_theta_min      2.2317
_cell_measurement_theta_max      30.1252
_cell_measurement_temperature    123.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736

_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      123.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω and φ scans'

_diffrn_detector_area_resol_mean 8.3330

_diffrn_reflns_number            15238
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             6781
_reflns_number_gt                6005
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0829
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_number_reflns         6781
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+1.1546P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo1 0.05616(2) 0.28800(2) 0.26048(2) 0.01868(7) Uani d . . . 1 . .
P P1 0.10410(8) 0.38384(6) 0.15074(3) 0.02061(13) Uani d . . . 1 . .
P P2 -0.00988(7) 0.35704(6) 0.37187(3) 0.01807(13) Uani d . . . 1 . .
N N1 -0.1757(2) 0.2450(2) 0.21930(10) 0.0233(4) Uani d . . . 1 . .
N N2 0.0544(2) 0.09280(19) 0.24734(9) 0.0214(4) Uani d . . . 1 . .
N N3 0.2819(2) 0.2173(2) 0.29909(10) 0.0242(4) Uani d . . . 1 . .
C C1 -0.3640(3) 0.0862(3) 0.16579(14) 0.0360(7) Uani d . . . 1 . .
H H1A -0.4615 0.1071 0.1935 0.054 Uiso calc U . R 1 . .
H H1B -0.3612 -0.0064 0.1581 0.054 Uiso calc U . R 1 . .
H H1C -0.3709 0.1332 0.1227 0.054 Uiso calc U . R 1 . .
C C2 -0.2080(3) 0.1242(3) 0.20115(12) 0.0259(5) Uani d . . . 1 . .
C C3 -0.0802(3) 0.0344(2) 0.21702(12) 0.0261(5) Uani d . . . 1 . .
C C4 -0.0759(4) -0.0980(3) 0.20503(13) 0.0352(6) Uani d . . . 1 . .
H H4 -0.1681 -0.1379 0.1848 0.042 Uiso calc U . R 1 . .
C C5 0.0633(4) -0.1702(3) 0.22290(14) 0.0394(7) Uani d . . . 1 . .
H H5 0.0671 -0.2593 0.2137 0.047 Uiso calc U . R 1 . .
C C6 0.1952(4) -0.1146(3) 0.25356(13) 0.0355(6) Uani d . . . 1 . .
H H6 0.2889 -0.1655 0.2664 0.043 Uiso calc U . R 1 . .
C C7 0.1925(3) 0.0178(2) 0.26612(12) 0.0267(5) Uani d . . . 1 . .
C C8 0.3161(3) 0.0904(2) 0.29690(12) 0.0259(5) Uani d . . . 1 . .
C C9 0.4719(3) 0.0293(3) 0.32525(14) 0.0352(6) Uani d . . . 1 . .
H H9A 0.57 0.071 0.305 0.053 Uiso calc U . R 1 . .
H H9B 0.4738 -0.0624 0.3153 0.053 Uiso calc U . R 1 . .
H H9C 0.473 0.0396 0.3738 0.053 Uiso calc U . R 1 . .
C C10 -0.2926(3) 0.3472(3) 0.19804(13) 0.0328(6) Uani d . . . 1 . .
H H10A -0.2908 0.4171 0.2306 0.039 Uiso calc U . R 1 . .
H H10B -0.407 0.3122 0.1974 0.039 Uiso calc U . R 1 . .
C C11 -0.2464(3) 0.4012(3) 0.12855(14) 0.0332(6) Uani d . . . 1 . .
H H11A -0.3377 0.4586 0.1129 0.04 Uiso calc U . R 1 . .
H H11B -0.2386 0.329 0.0974 0.04 Uiso calc U . R 1 . .
C C12 -0.0829(3) 0.4760(3) 0.12462(14) 0.0307(6) Uani d . . . 1 . .
H H12A -0.0939 0.552 0.1531 0.037 Uiso calc U . R 1 . .
H H12B -0.0658 0.5078 0.0779 0.037 Uiso calc U . R 1 . .
C C13 0.1331(3) 0.2672(2) 0.08416(12) 0.0225(5) Uani d . . . 1 . .
C C14 0.0543(3) 0.2756(3) 0.02235(13) 0.0312(6) Uani d . . . 1 . .
H H14 -0.017 0.3467 0.0123 0.037 Uiso calc U . R 1 . .
C C15 0.0784(4) 0.1820(3) -0.02448(14) 0.0416(7) Uani d . . . 1 . .
H H15 0.0235 0.1891 -0.0663 0.05 Uiso calc U . R 1 . .
C C16 0.1806(4) 0.0795(3) -0.01101(16) 0.0463(8) Uani d . . . 1 . .
H H16 0.1969 0.0156 -0.0435 0.056 Uiso calc U . R 1 . .
C C17 0.2611(4) 0.0683(3) 0.05017(17) 0.0448(8) Uani d . . . 1 . .
H H17 0.3332 -0.0026 0.0594 0.054 Uiso calc U . R 1 . .
C C18 0.2350(3) 0.1621(3) 0.09796(14) 0.0311(6) Uani d . . . 1 . .
H H18 0.2876 0.1537 0.1402 0.037 Uiso calc U . R 1 . .
C C19 0.2676(3) 0.5036(2) 0.13203(13) 0.0257(5) Uani d . . . 1 . .
C C20 0.3510(3) 0.5631(2) 0.18417(14) 0.0309(6) Uani d . . . 1 . .
H H20 0.3276 0.5378 0.2293 0.037 Uiso calc U . R 1 . .
C C21 0.4678(4) 0.6587(3) 0.17019(16) 0.0402(7) Uani d . . . 1 . .
H H21 0.5243 0.6975 0.2059 0.048 Uiso calc U . R 1 . .
C C22 0.5021(4) 0.6974(3) 0.10511(16) 0.0400(7) Uani d . . . 1 . .
H H22 0.5793 0.7646 0.096 0.048 Uiso calc U . R 1 . .
C C23 0.4236(4) 0.6381(3) 0.05282(15) 0.0388(7) Uani d . . . 1 . .
H H23 0.4483 0.6639 0.0079 0.047 Uiso calc U . R 1 . .
C C24 0.3085(3) 0.5407(3) 0.06618(14) 0.0317(6) Uani d . . . 1 . .
H H24 0.2574 0.499 0.0301 0.038 Uiso calc U . R 1 . .
C C25 0.3929(3) 0.2965(3) 0.33977(13) 0.0298(6) Uani d . . . 1 . .
H H25A 0.4078 0.3817 0.3174 0.036 Uiso calc U . R 1 . .
H H25B 0.5036 0.2544 0.343 0.036 Uiso calc U . R 1 . .
C C26 0.3212(3) 0.3141(3) 0.41014(13) 0.0286(6) Uani d . . . 1 . .
H H26A 0.4119 0.3413 0.4397 0.034 Uiso calc U . R 1 . .
H H26B 0.2799 0.2302 0.4276 0.034 Uiso calc U . R 1 . .
C C27 0.1791(3) 0.4127(2) 0.41352(13) 0.0265(5) Uani d . . . 1 . .
H H27A 0.2159 0.4945 0.3919 0.032 Uiso calc U . R 1 . .
H H27B 0.1525 0.4294 0.461 0.032 Uiso calc U . R 1 . .
C C28 -0.0897(3) 0.2386(2) 0.43376(12) 0.0209(5) Uani d . . . 1 . .
C C29 -0.1487(3) 0.1231(2) 0.41183(13) 0.0277(5) Uani d . . . 1 . .
H H29 -0.1477 0.1063 0.3653 0.033 Uiso calc U . R 1 . .
C C30 -0.2098(4) 0.0303(3) 0.45768(15) 0.0371(7) Uani d . . . 1 . .
H H30 -0.2507 -0.0489 0.4423 0.044 Uiso calc U . R 1 . .
C C31 -0.2106(4) 0.0541(3) 0.52518(15) 0.0402(7) Uani d . . . 1 . .
H H31 -0.2525 -0.0087 0.5562 0.048 Uiso calc U . R 1 . .
C C32 -0.1506(4) 0.1690(3) 0.54796(14) 0.0387(7) Uani d . . . 1 . .
H H32 -0.1505 0.185 0.5945 0.046 Uiso calc U . R 1 . .
C C33 -0.0907(4) 0.2602(3) 0.50263(13) 0.0312(6) Uani d . . . 1 . .
H H33 -0.0495 0.339 0.5184 0.037 Uiso calc U . R 1 . .
C C34 -0.1538(3) 0.4940(2) 0.38126(11) 0.0202(5) Uani d . . . 1 . .
C C35 -0.3027(3) 0.4817(2) 0.41618(13) 0.0248(5) Uani d . . . 1 . .
H H35 -0.3297 0.402 0.4379 0.03 Uiso calc U . R 1 . .
C C36 -0.4141(3) 0.5851(2) 0.41992(13) 0.0285(6) Uani d . . . 1 . .
H H36 -0.5168 0.575 0.4435 0.034 Uiso calc U . R 1 . .
C C37 -0.3752(3) 0.7012(3) 0.38964(13) 0.0320(6) Uani d . . . 1 . .
H H37 -0.4504 0.7717 0.3927 0.038 Uiso calc U . R 1 . .
C C38 -0.2269(4) 0.7154(3) 0.35472(15) 0.0376(7) Uani d . . . 1 . .
H H38 -0.1998 0.7959 0.3339 0.045 Uiso calc U . R 1 . .
C C39 -0.1167(4) 0.6116(2) 0.34994(14) 0.0327(6) Uani d . . . 1 . .
H H39 -0.0157 0.6214 0.3251 0.039 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 N2 . 2.056(2) ?
Mo1 N3 . 2.098(2) ?
Mo1 N1 . 2.098(2) ?
Mo1 P2 . 2.4103(6) ?
Mo1 P1 . 2.4123(6) ?
P1 C13 . 1.837(2) ?
P1 C19 . 1.844(3) ?
P1 C12 . 1.848(2) ?
P2 C28 . 1.835(2) ?
P2 C34 . 1.841(2) ?
P2 C27 . 1.842(2) ?
N1 C2 . 1.345(3) ?
N1 C10 . 1.470(3) ?
N2 C3 . 1.394(3) ?
N2 C7 . 1.400(3) ?
N3 C8 . 1.349(3) ?
N3 C25 . 1.481(3) ?
C1 C2 . 1.505(3) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.416(4) ?
C3 C4 . 1.405(4) ?
C4 C5 . 1.387(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.368(4) ?
C5 H5 . 0.95 ?
C6 C7 . 1.408(4) ?
C6 H6 . 0.95 ?
C7 C8 . 1.407(4) ?
C8 C9 . 1.507(3) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.526(4) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.531(4) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C18 . 1.386(4) ?
C13 C14 . 1.394(4) ?
C14 C15 . 1.380(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.365(5) ?
C15 H15 . 0.95 ?
C16 C17 . 1.390(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.397(4) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C24 . 1.397(4) ?
C19 C20 . 1.404(4) ?
C20 C21 . 1.392(4) ?
C20 H20 . 0.95 ?
C21 C22 . 1.376(4) ?
C21 H21 . 0.95 ?
C22 C23 . 1.387(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.394(4) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 C26 . 1.529(4) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.530(3) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C29 . 1.379(3) ?
C28 C33 . 1.400(3) ?
C29 C30 . 1.400(4) ?
C29 H29 . 0.95 ?
C30 C31 . 1.378(4) ?
C30 H30 . 0.95 ?
C31 C32 . 1.382(4) ?
C31 H31 . 0.95 ?
C32 C33 . 1.379(4) ?
C32 H32 . 0.95 ?
C33 H33 . 0.95 ?
C34 C35 . 1.383(3) ?
C34 C39 . 1.392(3) ?
C35 C36 . 1.398(3) ?
C35 H35 . 0.95 ?
C36 C37 . 1.373(4) ?
C36 H36 . 0.95 ?
C37 C38 . 1.380(4) ?
C37 H37 . 0.95 ?
C38 C39 . 1.396(4) ?
C38 H38 . 0.95 ?
C39 H39 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Mo1 N3 . . 73.86(8) ?
N2 Mo1 N1 . . 73.41(8) ?
N3 Mo1 N1 . . 147.13(8) ?
N2 Mo1 P2 . . 115.81(5) ?
N3 Mo1 P2 . . 87.19(6) ?
N1 Mo1 P2 . . 104.39(5) ?
N2 Mo1 P1 . . 105.77(5) ?
N3 Mo1 P1 . . 109.54(6) ?
N1 Mo1 P1 . . 82.36(6) ?
P2 Mo1 P1 . . 138.15(2) ?
C13 P1 C19 . . 103.16(11) ?
C13 P1 C12 . . 103.70(12) ?
C19 P1 C12 . . 100.32(12) ?
C13 P1 Mo1 . . 114.25(8) ?
C19 P1 Mo1 . . 123.61(9) ?
C12 P1 Mo1 . . 109.36(9) ?
C28 P2 C34 . . 102.94(11) ?
C28 P2 C27 . . 101.34(12) ?
C34 P2 C27 . . 102.47(11) ?
C28 P2 Mo1 . . 118.86(8) ?
C34 P2 Mo1 . . 118.33(7) ?
C27 P2 Mo1 . . 110.46(8) ?
C2 N1 C10 . . 117.9(2) ?
C2 N1 Mo1 . . 119.77(16) ?
C10 N1 Mo1 . . 121.37(17) ?
C3 N2 C7 . . 119.2(2) ?
C3 N2 Mo1 . . 120.72(16) ?
C7 N2 Mo1 . . 119.96(16) ?
C8 N3 C25 . . 117.2(2) ?
C8 N3 Mo1 . . 119.47(17) ?
C25 N3 Mo1 . . 122.38(16) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 114.2(2) ?
N1 C2 C1 . . 123.7(2) ?
C3 C2 C1 . . 122.1(2) ?
N2 C3 C4 . . 120.2(2) ?
N2 C3 C2 . . 111.7(2) ?
C4 C3 C2 . . 128.2(2) ?
C5 C4 C3 . . 119.7(3) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C6 C5 C4 . . 120.7(3) ?
C6 C5 H5 . . 119.6 ?
C4 C5 H5 . . 119.6 ?
C5 C6 C7 . . 120.2(3) ?
C5 C6 H6 . . 119.9 ?
C7 C6 H6 . . 119.9 ?
N2 C7 C8 . . 112.3(2) ?
N2 C7 C6 . . 119.9(2) ?
C8 C7 C6 . . 127.8(2) ?
N3 C8 C7 . . 114.3(2) ?
N3 C8 C9 . . 123.7(2) ?
C7 C8 C9 . . 122.0(2) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N1 C10 C11 . . 111.0(2) ?
N1 C10 H10A . . 109.4 ?
C11 C10 H10A . . 109.4 ?
N1 C10 H10B . . 109.4 ?
C11 C10 H10B . . 109.4 ?
H10A C10 H10B . . 108.0 ?
C10 C11 C12 . . 115.0(2) ?
C10 C11 H11A . . 108.5 ?
C12 C11 H11A . . 108.5 ?
C10 C11 H11B . . 108.5 ?
C12 C11 H11B . . 108.5 ?
H11A C11 H11B . . 107.5 ?
C11 C12 P1 . . 115.07(18) ?
C11 C12 H12A . . 108.5 ?
P1 C12 H12A . . 108.5 ?
C11 C12 H12B . . 108.5 ?
P1 C12 H12B . . 108.5 ?
H12A C12 H12B . . 107.5 ?
C18 C13 C14 . . 118.6(2) ?
C18 C13 P1 . . 117.21(19) ?
C14 C13 P1 . . 124.2(2) ?
C15 C14 C13 . . 120.9(3) ?
C15 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.6 ?
C16 C15 C14 . . 120.4(3) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C15 C16 C17 . . 120.2(3) ?
C15 C16 H16 . . 119.9 ?
C17 C16 H16 . . 119.9 ?
C16 C17 C18 . . 119.5(3) ?
C16 C17 H17 . . 120.3 ?
C18 C17 H17 . . 120.3 ?
C13 C18 C17 . . 120.5(3) ?
C13 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
C24 C19 C20 . . 118.2(2) ?
C24 C19 P1 . . 121.4(2) ?
C20 C19 P1 . . 120.43(19) ?
C21 C20 C19 . . 120.5(3) ?
C21 C20 H20 . . 119.8 ?
C19 C20 H20 . . 119.8 ?
C22 C21 C20 . . 120.6(3) ?
C22 C21 H21 . . 119.7 ?
C20 C21 H21 . . 119.7 ?
C21 C22 C23 . . 119.8(3) ?
C21 C22 H22 . . 120.1 ?
C23 C22 H22 . . 120.1 ?
C22 C23 C24 . . 120.1(3) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C23 C24 C19 . . 120.8(3) ?
C23 C24 H24 . . 119.6 ?
C19 C24 H24 . . 119.6 ?
N3 C25 C26 . . 111.3(2) ?
N3 C25 H25A . . 109.4 ?
C26 C25 H25A . . 109.4 ?
N3 C25 H25B . . 109.4 ?
C26 C25 H25B . . 109.4 ?
H25A C25 H25B . . 108.0 ?
C25 C26 C27 . . 114.1(2) ?
C25 C26 H26A . . 108.7 ?
C27 C26 H26A . . 108.7 ?
C25 C26 H26B . . 108.7 ?
C27 C26 H26B . . 108.7 ?
H26A C26 H26B . . 107.6 ?
C26 C27 P2 . . 112.04(17) ?
C26 C27 H27A . . 109.2 ?
P2 C27 H27A . . 109.2 ?
C26 C27 H27B . . 109.2 ?
P2 C27 H27B . . 109.2 ?
H27A C27 H27B . . 107.9 ?
C29 C28 C33 . . 118.6(2) ?
C29 C28 P2 . . 118.89(18) ?
C33 C28 P2 . . 122.51(19) ?
C28 C29 C30 . . 120.4(2) ?
C28 C29 H29 . . 119.8 ?
C30 C29 H29 . . 119.8 ?
C31 C30 C29 . . 119.9(3) ?
C31 C30 H30 . . 120.0 ?
C29 C30 H30 . . 120.0 ?
C30 C31 C32 . . 120.3(3) ?
C30 C31 H31 . . 119.8 ?
C32 C31 H31 . . 119.8 ?
C33 C32 C31 . . 119.6(3) ?
C33 C32 H32 . . 120.2 ?
C31 C32 H32 . . 120.2 ?
C32 C33 C28 . . 121.2(3) ?
C32 C33 H33 . . 119.4 ?
C28 C33 H33 . . 119.4 ?
C35 C34 C39 . . 118.7(2) ?
C35 C34 P2 . . 121.60(18) ?
C39 C34 P2 . . 119.67(19) ?
C34 C35 C36 . . 120.7(2) ?
C34 C35 H35 . . 119.6 ?
C36 C35 H35 . . 119.6 ?
C37 C36 C35 . . 120.1(2) ?
C37 C36 H36 . . 119.9 ?
C35 C36 H36 . . 119.9 ?
C36 C37 C38 . . 120.0(2) ?
C36 C37 H37 . . 120.0 ?
C38 C37 H37 . . 120.0 ?
C37 C38 C39 . . 120.0(3) ?
C37 C38 H38 . . 120.0 ?
C39 C38 H38 . . 120.0 ?
C34 C39 C38 . . 120.5(3) ?
C34 C39 H39 . . 119.8 ?
C38 C39 H39 . . 119.8 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 N1 C2 C3 . . . . 173.2(2) ?
Mo1 N1 C2 C3 . . . . 4.4(3) ?
C10 N1 C2 C1 . . . . -5.6(3) ?
Mo1 N1 C2 C1 . . . . -174.46(18) ?
C7 N2 C3 C4 . . . . -0.5(3) ?
Mo1 N2 C3 C4 . . . . 176.53(18) ?
C7 N2 C3 C2 . . . . -179.7(2) ?
Mo1 N2 C3 C2 . . . . -2.6(3) ?
N1 C2 C3 N2 . . . . -1.1(3) ?
C1 C2 C3 N2 . . . . 177.7(2) ?
N1 C2 C3 C4 . . . . 179.8(2) ?
C1 C2 C3 C4 . . . . -1.4(4) ?
N2 C3 C4 C5 . . . . -0.6(4) ?
C2 C3 C4 C5 . . . . 178.4(3) ?
C3 C4 C5 C6 . . . . 1.6(4) ?
C4 C5 C6 C7 . . . . -1.3(4) ?
C3 N2 C7 C8 . . . . -179.1(2) ?
Mo1 N2 C7 C8 . . . . 3.8(3) ?
C3 N2 C7 C6 . . . . 0.8(3) ?
Mo1 N2 C7 C6 . . . . -176.32(18) ?
C5 C6 C7 N2 . . . . 0.2(4) ?
C5 C6 C7 C8 . . . . 180.0(3) ?
C25 N3 C8 C7 . . . . 170.8(2) ?
Mo1 N3 C8 C7 . . . . 1.6(3) ?
C25 N3 C8 C9 . . . . -8.7(3) ?
Mo1 N3 C8 C9 . . . . -177.92(18) ?
N2 C7 C8 N3 . . . . -3.3(3) ?
C6 C7 C8 N3 . . . . 176.9(2) ?
N2 C7 C8 C9 . . . . 176.2(2) ?
C6 C7 C8 C9 . . . . -3.7(4) ?
C2 N1 C10 C11 . . . . -87.1(3) ?
Mo1 N1 C10 C11 . . . . 81.5(2) ?
N1 C10 C11 C12 . . . . -67.7(3) ?
C10 C11 C12 P1 . . . . 59.2(3) ?
C13 P1 C12 C11 . . . . 69.4(2) ?
C19 P1 C12 C11 . . . . 175.8(2) ?
Mo1 P1 C12 C11 . . . . -52.9(2) ?
C19 P1 C13 C18 . . . . 92.9(2) ?
C12 P1 C13 C18 . . . . -162.9(2) ?
Mo1 P1 C13 C18 . . . . -43.9(2) ?
C19 P1 C13 C14 . . . . -89.8(2) ?
C12 P1 C13 C14 . . . . 14.5(2) ?
Mo1 P1 C13 C14 . . . . 133.42(19) ?
C18 C13 C14 C15 . . . . -0.7(4) ?
P1 C13 C14 C15 . . . . -178.0(2) ?
C13 C14 C15 C16 . . . . -0.2(4) ?
C14 C15 C16 C17 . . . . 0.2(4) ?
C15 C16 C17 C18 . . . . 0.7(4) ?
C14 C13 C18 C17 . . . . 1.5(4) ?
P1 C13 C18 C17 . . . . 179.0(2) ?
C16 C17 C18 C13 . . . . -1.5(4) ?
C13 P1 C19 C24 . . . . 38.0(2) ?
C12 P1 C19 C24 . . . . -68.9(2) ?
Mo1 P1 C19 C24 . . . . 169.40(17) ?
C13 P1 C19 C20 . . . . -144.0(2) ?
C12 P1 C19 C20 . . . . 109.2(2) ?
Mo1 P1 C19 C20 . . . . -12.5(2) ?
C24 C19 C20 C21 . . . . 1.7(4) ?
P1 C19 C20 C21 . . . . -176.4(2) ?
C19 C20 C21 C22 . . . . 0.7(4) ?
C20 C21 C22 C23 . . . . -2.0(4) ?
C21 C22 C23 C24 . . . . 0.9(4) ?
C22 C23 C24 C19 . . . . 1.6(4) ?
C20 C19 C24 C23 . . . . -2.9(4) ?
P1 C19 C24 C23 . . . . 175.2(2) ?
C8 N3 C25 C26 . . . . -95.4(3) ?
Mo1 N3 C25 C26 . . . . 73.5(2) ?
N3 C25 C26 C27 . . . . -76.9(3) ?
C25 C26 C27 P2 . . . . 68.3(3) ?
C28 P2 C27 C26 . . . . 75.6(2) ?
C34 P2 C27 C26 . . . . -178.26(18) ?
Mo1 P2 C27 C26 . . . . -51.3(2) ?
C34 P2 C28 C29 . . . . 117.2(2) ?
C27 P2 C28 C29 . . . . -137.0(2) ?
Mo1 P2 C28 C29 . . . . -15.9(2) ?
C34 P2 C28 C33 . . . . -63.8(2) ?
C27 P2 C28 C33 . . . . 41.9(2) ?
Mo1 P2 C28 C33 . . . . 163.12(18) ?
C33 C28 C29 C30 . . . . 0.7(4) ?
P2 C28 C29 C30 . . . . 179.7(2) ?
C28 C29 C30 C31 . . . . -0.3(4) ?
C29 C30 C31 C32 . . . . -0.3(4) ?
C30 C31 C32 C33 . . . . 0.4(4) ?
C31 C32 C33 C28 . . . . 0.0(4) ?
C29 C28 C33 C32 . . . . -0.6(4) ?
P2 C28 C33 C32 . . . . -179.6(2) ?
C28 P2 C34 C35 . . . . -13.7(2) ?
C27 P2 C34 C35 . . . . -118.6(2) ?
Mo1 P2 C34 C35 . . . . 119.62(18) ?
C28 P2 C34 C39 . . . . 169.4(2) ?
C27 P2 C34 C39 . . . . 64.5(2) ?
Mo1 P2 C34 C39 . . . . -57.2(2) ?
C39 C34 C35 C36 . . . . 0.1(4) ?
P2 C34 C35 C36 . . . . -176.78(18) ?
C34 C35 C36 C37 . . . . -1.0(4) ?
C35 C36 C37 C38 . . . . 0.8(4) ?
C36 C37 C38 C39 . . . . 0.3(4) ?
C35 C34 C39 C38 . . . . 1.0(4) ?
P2 C34 C39 C38 . . . . 178.0(2) ?
C37 C38 C39 C34 . . . . -1.2(4) ?

