# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_MesN(H)PPh2
_database_code_depnum_ccdc_archive 'CCDC 1508432'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OAAALA
_nottingham_internal_coll_number 11434
_nottingham_internal_coll_client AA/STL
_nottingham_internal_coll_type   sphere
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_frame_time 35
_nottingham_internal_coll_frame_width 0.3
_nottingham_internal_coll_user   AA
_nottingham_internal_coll_date   17/5/2012
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 18/05/2012
_nottingham_internal_process_user AA
_nottingham_internal_solution_date 18/05/2012
_nottingham_internal_solution_user AA
_nottingham_internal_refinement_date 29/09/2016
_nottingham_internal_refinement_user AA/AW
_nottingham_internal_validation_date 29/9/2016
_nottingham_internal_validation_user Aw
_nottingham_internal_archive_date ?
_refine_special_details          ?
_audit_creation_date             2016-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H22 N P'
_chemical_formula_sum            'C21 H22 N P'
_chemical_formula_weight         319.36
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   14.1544(12)
_cell_length_b                   4.5958(4)
_cell_length_c                   26.774(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.0990(10)
_cell_angle_gamma                90
_cell_volume                     1731.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2007/2 (Bruker,2007) was used for absorption correction.
wR2(int) was 0.0443 before and 0.0344 after correction.
The Ratio of minimum to maximum transmission is 0.9089.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14154
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        27.358
_diffrn_reflns_theta_max         27.358
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3239
_reflns_number_total             3886
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXL2012-9 (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.031
_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)+(0.0549P)²+0.4858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1036
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     DIRECT
_atom_sites_solution_secondary   DIFMAP
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.29464(3) 0.09992(8) 0.60535(2) 0.01919(11) Uani 1 1 d . . . . .
N1 N 0.22405(8) 0.3504(3) 0.62987(5) 0.0205(3) Uani 1 1 d . . . . .
H1 H 0.2287(13) 0.524(4) 0.6195(7) 0.031 Uiso 1 1 d R . . . .
C1 C 0.13273(10) 0.2614(3) 0.64265(5) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.12781(10) 0.0735(3) 0.68362(5) 0.0210(3) Uani 1 1 d . . . . .
C3 C 0.21569(11) -0.0227(4) 0.71600(5) 0.0256(3) Uani 1 1 d . . . . .
H3A H 0.2470 -0.1786 0.6990 0.038 Uiso 1 1 calc GR . . . .
H3B H 0.1980 -0.0944 0.7482 0.038 Uiso 1 1 calc GR . . . .
H3C H 0.2593 0.1424 0.7219 0.038 Uiso 1 1 calc GR . . . .
C4 C 0.03911(10) -0.0211(3) 0.69480(5) 0.0226(3) Uani 1 1 d . . . . .
H4 H 0.0357 -0.1517 0.7221 0.027 Uiso 1 1 calc R . . . .
C5 C -0.04475(10) 0.0691(3) 0.66738(5) 0.0222(3) Uani 1 1 d . . . . .
C6 C -0.13911(11) -0.0461(4) 0.67989(6) 0.0276(3) Uani 1 1 d . . . . .
H6A H -0.1488 -0.2429 0.6662 0.041 Uiso 1 1 calc GR . . . .
H6B H -0.1902 0.0814 0.6652 0.041 Uiso 1 1 calc GR . . . .
H6C H -0.1397 -0.0520 0.7165 0.041 Uiso 1 1 calc GR . . . .
C7 C -0.03804(10) 0.2630(3) 0.62809(5) 0.0214(3) Uani 1 1 d . . . . .
H7 H -0.0947 0.3311 0.6096 0.026 Uiso 1 1 calc R . . . .
C8 C 0.04930(10) 0.3607(3) 0.61489(5) 0.0201(3) Uani 1 1 d . . . . .
C9 C 0.05319(11) 0.5689(3) 0.57179(5) 0.0237(3) Uani 1 1 d . . . . .
H9A H 0.0725 0.7616 0.5848 0.036 Uiso 1 1 calc GR . . . .
H9B H -0.0097 0.5820 0.5527 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.0993 0.4986 0.5498 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.41336(10) 0.1986(3) 0.63379(5) 0.0204(3) Uani 1 1 d . . . . .
C11 C 0.42967(11) 0.3905(3) 0.67379(5) 0.0245(3) Uani 1 1 d . . . . .
H11 H 0.3776 0.4896 0.6858 0.029 Uiso 1 1 calc R . . . .
C12 C 0.52118(11) 0.4398(4) 0.69658(6) 0.0289(4) Uani 1 1 d . . . . .
H12 H 0.5313 0.5714 0.7240 0.035 Uiso 1 1 calc R . . . .
C13 C 0.59751(11) 0.2974(4) 0.67937(6) 0.0286(4) Uani 1 1 d . . . . .
H13 H 0.6600 0.3308 0.6950 0.034 Uiso 1 1 calc R . . . .
C14 C 0.58263(11) 0.1064(4) 0.63943(6) 0.0271(3) Uani 1 1 d . . . . .
H14 H 0.6350 0.0095 0.6274 0.032 Uiso 1 1 calc R . . . .
C15 C 0.49152(11) 0.0561(3) 0.61686(6) 0.0251(3) Uani 1 1 d . . . . .
H15 H 0.4819 -0.0766 0.5896 0.030 Uiso 1 1 calc R . . . .
C16 C 0.29848(10) 0.2238(3) 0.54034(5) 0.0204(3) Uani 1 1 d . . . . .
C17 C 0.22766(11) 0.1195(3) 0.50462(6) 0.0248(3) Uani 1 1 d . . . . .
H17 H 0.1826 -0.0166 0.5144 0.030 Uiso 1 1 calc R . . . .
C18 C 0.22205(11) 0.2115(4) 0.45508(6) 0.0268(3) Uani 1 1 d . . . . .
H18 H 0.1728 0.1410 0.4313 0.032 Uiso 1 1 calc R . . . .
C19 C 0.28843(11) 0.4065(4) 0.44030(6) 0.0264(3) Uani 1 1 d . . . . .
H19 H 0.2849 0.4691 0.4063 0.032 Uiso 1 1 calc R . . . .
C20 C 0.35993(11) 0.5098(4) 0.47514(6) 0.0288(4) Uani 1 1 d . . . . .
H20 H 0.4056 0.6428 0.4650 0.035 Uiso 1 1 calc R . . . .
C21 C 0.36483(11) 0.4190(3) 0.52479(6) 0.0250(3) Uani 1 1 d . . . . .
H21 H 0.4140 0.4908 0.5485 0.030 Uiso 1 1 calc R . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.7011(13) . ?
P1 C10 1.8268(15) . ?
P1 C16 1.8375(14) . ?
N1 H1 0.85(2) . ?
N1 C1 1.4313(18) . ?
C1 C2 1.403(2) . ?
C1 C8 1.4032(19) . ?
C2 C3 1.505(2) . ?
C2 C4 1.391(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.391(2) . ?
C5 C6 1.507(2) . ?
C5 C7 1.389(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.396(2) . ?
C8 C9 1.504(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.388(2) . ?
C10 C15 1.402(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(2) . ?
C16 C21 1.394(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(2) . ?
C21 H21 0.9500 . ?

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
N1 P1 C10 102.90(7) . . ?
N1 P1 C16 103.51(6) . . ?
C10 P1 C16 101.51(6) . . ?
P1 N1 H1 116.1(12) . . ?
C1 N1 P1 118.78(10) . . ?
C1 N1 H1 116.7(12) . . ?
C2 C1 N1 118.92(12) . . ?
C8 C1 N1 120.73(13) . . ?
C8 C1 C2 120.35(13) . . ?
C1 C2 C3 121.62(13) . . ?
C4 C2 C1 118.78(13) . . ?
C4 C2 C3 119.59(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 118.9 . . ?
C5 C4 C2 122.15(14) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 120.29(14) . . ?
C7 C5 C4 117.89(13) . . ?
C7 C5 C6 121.81(14) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 118.9 . . ?
C5 C7 C8 122.12(13) . . ?
C8 C7 H7 118.9 . . ?
C1 C8 C9 121.05(13) . . ?
C7 C8 C1 118.65(13) . . ?
C7 C8 C9 120.30(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 123.35(11) . . ?
C11 C10 C15 118.31(13) . . ?
C15 C10 P1 118.15(11) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.87(14) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.05(15) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.86(14) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.15(14) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.75(14) . . ?
C14 C15 H15 119.6 . . ?
C17 C16 P1 116.84(11) . . ?
C21 C16 P1 124.82(11) . . ?
C21 C16 C17 118.31(13) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.01(14) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.91(14) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.87(14) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.03(15) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.85(14) . . ?
C20 C21 H21 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N1 C1 C2 69.59(15) . . . . ?
P1 N1 C1 C8 -110.64(14) . . . . ?
P1 C10 C11 C12 174.78(12) . . . . ?
P1 C10 C15 C14 -175.35(12) . . . . ?
P1 C16 C17 C18 176.93(12) . . . . ?
P1 C16 C21 C20 -177.31(12) . . . . ?
N1 P1 C10 C11 12.73(14) . . . . ?
N1 P1 C10 C15 -172.34(11) . . . . ?
N1 P1 C16 C17 -88.85(12) . . . . ?
N1 P1 C16 C21 89.17(13) . . . . ?
N1 C1 C2 C3 3.5(2) . . . . ?
N1 C1 C2 C4 -177.64(13) . . . . ?
N1 C1 C8 C7 178.60(13) . . . . ?
N1 C1 C8 C9 -1.5(2) . . . . ?
C1 C2 C4 C5 -1.4(2) . . . . ?
C2 C1 C8 C7 -1.6(2) . . . . ?
C2 C1 C8 C9 178.25(13) . . . . ?
C2 C4 C5 C6 178.17(14) . . . . ?
C2 C4 C5 C7 -0.8(2) . . . . ?
C3 C2 C4 C5 177.55(13) . . . . ?
C4 C5 C7 C8 1.8(2) . . . . ?
C5 C7 C8 C1 -0.6(2) . . . . ?
C5 C7 C8 C9 179.51(13) . . . . ?
C6 C5 C7 C8 -177.15(13) . . . . ?
C8 C1 C2 C3 -176.31(13) . . . . ?
C8 C1 C2 C4 2.6(2) . . . . ?
C10 P1 N1 C1 -142.49(11) . . . . ?
C10 P1 C16 C17 164.70(12) . . . . ?
C10 P1 C16 C21 -17.28(14) . . . . ?
C10 C11 C12 C13 0.2(2) . . . . ?
C11 C10 C15 C14 -0.2(2) . . . . ?
C11 C12 C13 C14 0.1(2) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
C13 C14 C15 C10 0.4(2) . . . . ?
C15 C10 C11 C12 -0.2(2) . . . . ?
C16 P1 N1 C1 112.11(11) . . . . ?
C16 P1 C10 C11 119.66(13) . . . . ?
C16 P1 C10 C15 -65.41(13) . . . . ?
C16 C17 C18 C19 1.0(2) . . . . ?
C17 C16 C21 C20 0.7(2) . . . . ?
C17 C18 C19 C20 -0.3(2) . . . . ?
C18 C19 C20 C21 -0.2(2) . . . . ?
C19 C20 C21 C16 0.0(2) . . . . ?
C21 C16 C17 C18 -1.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_UIMo
_database_code_depnum_ccdc_archive 'CCDC 1508439'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;

_nottingham_internal_coll_name   UAAAMM
_nottingham_internal_coll_number 13422
_nottingham_internal_coll_client AA/STL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_time '60.0000, 240.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_user   pcxaa19
_nottingham_internal_coll_date   02/04/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_user pcxaa19
_nottingham_internal_process_date 08/04/2014
_nottingham_internal_solution_user AW
_nottingham_internal_solution_date 30/09/2016
_nottingham_internal_refinement_user AW
_nottingham_internal_refinement_date 30/09/2016
_nottingham_internal_validation_user AW
_nottingham_internal_validation_date 30/09/2016
_nottingham_internal_archive_date 30/09/2016


_refine_special_details          
;
 Refined as a 2-component twin.
TWIN Law used:
2-axis (   0   0   1 ) [  -2   0   5 ], Angle () [] =  1.37 Deg, Freq =    43                                                       
        *************                
(-1.000    0.000    0.000)   (h1)   (h2)                   Nr Overlap =  1680                                                       
( 0.000   -1.000    0.000) * (k1) = (k2)                         BASF =  0.33                                                       
(-0.872   -0.031    1.000)   (l1)   (l2)                        DEL-R =-0.030    

The two toluene lattice molecules are each disordered over inversion centres.
Each were restrained to be approximately flat, 1,2 aromatic C-C distances were restrained
to be approximately 1.39 A, and the C-Cmethyl distances were restrained to be approximately
1.55 A. Selected chemically equivalent 1,3 distances were restrained to be approximately equal. 

The phenyl ring at C16 > C21 was restrained to be approximately flat, and the 1,2 C-C distances
within the ring were restrained to be approximately 1.39 A.

Global enhanced rigid bond and similarity thermal restraints were used to aid refinement.
;


# start Validation Reply Form
_vrf_RFACG01_UIMo                
;
PROBLEM: The value of the R factor is > 0.15
RESPONSE: The high R values are due to the poorly diffracting and 
twinned nature of the crystal. The connectivtiy is clear.
;
_vrf_RFACR01_UIMo                
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: The high R values are due to the poorly diffracting and 
twinned nature of the crystal. The connectivtiy is clear.
;
_vrf_PLAT084_UIMo                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.38 Report
RESPONSE: The high R values are due to the poorly diffracting and 
twinned nature of the crystal. The connectivtiy is clear.
;
_vrf_PLAT342_UIMo                
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.04683 Ang.
RESPONSE: This is due to the low quality of data.
;
# end Validation Reply Form
_audit_creation_date             2016-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H63 I Mo N3 O3 P3 U, C7 H8'
_chemical_formula_sum            'C73 H71 I Mo N3 O3 P3 U'
_chemical_formula_weight         1592.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H63 N3 P3 O3 I U Mo'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   12.6048(5)
_cell_length_b                   13.3050(5)
_cell_length_c                   21.6579(10)
_cell_angle_alpha                89.180(3)
_cell_angle_beta                 75.294(4)
_cell_angle_gamma                88.901(3)
_cell_volume                     3512.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11502
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.7400
_cell_measurement_theta_min      3.5790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.1352
_exptl_crystal_size_mid          0.0783
_exptl_crystal_size_min          0.0296
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12381
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         3.322
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   35.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8757   38.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00   -2.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8757   57.0000 -120.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega   55.00   98.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8757 -125.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   63.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8757 -125.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
  5 omega   24.00   51.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218  -95.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00   65.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218 -120.0000  -37.0000 31

#__ type_ start__ end____ width___ exp.time_
  7 omega   76.00  106.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218  -95.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega   91.00  118.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218 -120.0000  -37.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00  139.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218  -77.0000 -150.0000 105

#__ type_ start__ end____ width___ exp.time_
 10 omega   89.00  172.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218   45.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
 11 omega  139.00  167.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218   77.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
 12 omega  120.00  159.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218  111.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
 13 omega  114.00  150.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218  178.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
 14 omega   77.00  121.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218   77.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
 15 omega   33.00   83.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218  -45.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
 16 omega   18.00  138.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218    0.0000 -150.0000 120

#__ type_ start__ end____ width___ exp.time_
 17 omega   34.00   98.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218  -45.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
 18 omega   55.00  109.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218 -111.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega   35.00   98.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218 -111.0000   90.0000 63

#__ type_ start__ end____ width___ exp.time_
 20 omega  113.00  170.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3218  111.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
 21 omega -115.00  -11.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8757  -57.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
 22 omega -115.00  -26.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8757  -38.0000   90.0000 89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0323926000
_diffrn_orient_matrix_UB_12      0.0175125000
_diffrn_orient_matrix_UB_13      -0.0728009000
_diffrn_orient_matrix_UB_21      -0.0981106000
_diffrn_orient_matrix_UB_22      -0.0628138000
_diffrn_orient_matrix_UB_23      -0.0062172000
_diffrn_orient_matrix_UB_31      -0.0727730000
_diffrn_orient_matrix_UB_32      0.0957119000
_diffrn_orient_matrix_UB_33      0.0083719000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10599
_reflns_number_total             12381
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         8.965
_refine_diff_density_min         -4.259
_refine_diff_density_rms         0.445
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         12381
_refine_ls_number_restraints     1381
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.1542
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+435.4435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3786
_refine_ls_wR_factor_ref         0.3836
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.656(5) 0.344(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C75-C74 = C68-C67
 1.55 with sigma of 0.02
 C76-C75 = C77-C76 = C78-C77 = C79-C78 = C80-C79 = C80-C75 = C73-C72 = C72-C71
 = C71-C70 = C70-C69 = C69-C68 = C73-C68
 1.39 with sigma of 0.02
 C39-C38 = C40-C39 = C41-C40 = C42-C41 = C42-C37 = C38-C37
 1.39 with sigma of 0.02
 C76-C74 \\sim C74-C80 \\sim C69-C67 \\sim C67-C73
 with sigma of 0.01
4. Restrained planarity
 C74, C75, C76, C77, C78, C79, C80
 with sigma of 0.1
 C67, C68, C69, C70, C71, C72, C73
 with sigma of 0.1
 C16, C17, C18, C19, C20, C21
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: C74(0.5) H74A(0.5) H74B(0.5) H74C(0.5) C75(0.5) C76(0.5) H76(0.5)
 C77(0.5) H77(0.5) C78(0.5) H78(0.5) C79(0.5) H79(0.5) C80(0.5) H80(0.5)
 C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5) C68(0.5) C69(0.5) H69(0.5) C70(0.5)
 H70(0.5) C71(0.5) H71(0.5) C72(0.5) H72(0.5) C73(0.5) H73(0.5)
8.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C28(H28), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C46(H46), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C76(H76), C77(H77),
 C78(H78), C79(H79), C80(H80), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73)
8.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C),
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C), C51(H51A,H51B,H51C), C74(H74A,H74B,H74C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.29308(8) 0.26560(7) 0.27321(5) 0.0212(3) Uani 1 1 d . U . . .
I1 I 0.1771(2) 0.2786(3) 0.16975(15) 0.0623(8) Uani 1 1 d . U . . .
Mo1 Mo 0.44533(19) 0.22488(17) 0.36673(10) 0.0210(5) Uani 1 1 d . U . . .
P1 P 0.5292(6) 0.1814(6) 0.2462(4) 0.0269(14) Uani 1 1 d . U . . .
P2 P 0.3890(6) 0.4141(5) 0.3557(4) 0.0251(14) Uani 1 1 d . U . . .
P3 P 0.2581(6) 0.1339(5) 0.3947(3) 0.0224(13) Uani 1 1 d . U . . .
O1 O 0.4025(18) 0.2354(16) 0.5150(10) 0.032(4) Uani 1 1 d . U . . .
O2 O 0.6714(18) 0.3004(18) 0.3784(12) 0.039(5) Uani 1 1 d . U . . .
O3 O 0.5649(19) 0.0273(16) 0.3950(11) 0.034(4) Uani 1 1 d . U . . .
N1 N 0.452(2) 0.223(2) 0.1980(12) 0.030(3) Uani 1 1 d . U . . .
N2 N 0.307(2) 0.4257(18) 0.3040(12) 0.025(3) Uani 1 1 d . U . . .
N3 N 0.190(2) 0.1476(17) 0.3386(12) 0.024(3) Uani 1 1 d . U . . .
C1 C 0.473(3) 0.229(3) 0.1313(15) 0.033(3) Uani 1 1 d . U . . .
C2 C 0.479(3) 0.324(3) 0.1011(16) 0.038(4) Uani 1 1 d . U . . .
C3 C 0.461(3) 0.418(3) 0.1405(16) 0.037(6) Uani 1 1 d . U . . .
H3A H 0.3878 0.4188 0.1676 0.055 Uiso 1 1 calc GR . . . .
H3B H 0.4707 0.4757 0.1127 0.055 Uiso 1 1 calc GR . . . .
H3C H 0.5128 0.4194 0.1662 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.496(3) 0.331(3) 0.0363(16) 0.041(4) Uani 1 1 d . U . . .
H4 H 0.5020 0.3951 0.0178 0.049 Uiso 1 1 calc R . . . .
C5 C 0.505(3) 0.251(3) -0.0024(17) 0.044(4) Uani 1 1 d . U . . .
C6 C 0.528(4) 0.260(3) -0.0743(17) 0.054(7) Uani 1 1 d . U . . .
H6A H 0.4620 0.2469 -0.0873 0.081 Uiso 1 1 calc GR . . . .
H6B H 0.5835 0.2114 -0.0936 0.081 Uiso 1 1 calc GR . . . .
H6C H 0.5526 0.3261 -0.0877 0.081 Uiso 1 1 calc GR . . . .
C7 C 0.485(3) 0.156(3) 0.0274(16) 0.039(4) Uani 1 1 d . U . . .
H7 H 0.4807 0.1005 0.0025 0.047 Uiso 1 1 calc R . . . .
C8 C 0.471(3) 0.143(3) 0.0920(16) 0.035(4) Uani 1 1 d . U . . .
C9 C 0.444(3) 0.034(3) 0.1172(16) 0.036(6) Uani 1 1 d . U . . .
H9A H 0.4308 0.0334 0.1629 0.054 Uiso 1 1 calc GR . . . .
H9B H 0.5050 -0.0095 0.0990 0.054 Uiso 1 1 calc GR . . . .
H9C H 0.3799 0.0122 0.1055 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.567(3) 0.050(2) 0.2317(16) 0.030(3) Uani 1 1 d . U . . .
C11 C 0.500(3) -0.024(2) 0.2666(17) 0.032(4) Uani 1 1 d . U . . .
H11 H 0.4385 -0.0062 0.2989 0.039 Uiso 1 1 calc R . . . .
C12 C 0.524(3) -0.123(2) 0.2528(16) 0.032(4) Uani 1 1 d . U . . .
H12 H 0.4805 -0.1717 0.2781 0.038 Uiso 1 1 calc R . . . .
C13 C 0.610(3) -0.155(2) 0.2023(16) 0.034(4) Uani 1 1 d . U . . .
H13 H 0.6236 -0.2230 0.1931 0.041 Uiso 1 1 calc R . . . .
C14 C 0.676(3) -0.082(2) 0.1668(17) 0.035(4) Uani 1 1 d . U . . .
H14 H 0.7349 -0.1005 0.1334 0.042 Uiso 1 1 calc R . . . .
C15 C 0.654(3) 0.019(2) 0.1807(17) 0.034(4) Uani 1 1 d . U . . .
H15 H 0.6971 0.0670 0.1553 0.041 Uiso 1 1 calc R . . . .
C16 C 0.670(3) 0.235(2) 0.2152(15) 0.032(3) Uani 1 1 d . U . . .
C17 C 0.699(3) 0.296(2) 0.1617(15) 0.037(4) Uani 1 1 d . U . . .
H17 H 0.6457 0.3142 0.1406 0.044 Uiso 1 1 calc R . . . .
C18 C 0.801(3) 0.331(2) 0.1386(17) 0.044(4) Uani 1 1 d . U . . .
H18 H 0.8204 0.3720 0.1026 0.052 Uiso 1 1 calc R . . . .
C19 C 0.875(3) 0.300(2) 0.1735(17) 0.047(4) Uani 1 1 d . U . . .
H19 H 0.9466 0.3221 0.1590 0.056 Uiso 1 1 calc R . . . .
C20 C 0.854(3) 0.243(2) 0.2238(17) 0.039(4) Uani 1 1 d . U . . .
H20 H 0.9099 0.2271 0.2436 0.047 Uiso 1 1 calc R . . . .
C21 C 0.748(3) 0.206(2) 0.2491(16) 0.034(4) Uani 1 1 d . U . . .
H21 H 0.7307 0.1645 0.2853 0.041 Uiso 1 1 calc R . . . .
C22 C 0.245(3) 0.507(2) 0.2880(15) 0.029(3) Uani 1 1 d . U . . .
C23 C 0.129(3) 0.485(2) 0.2995(16) 0.031(4) Uani 1 1 d . U . . .
C24 C 0.075(3) 0.397(2) 0.3378(17) 0.033(6) Uani 1 1 d . U . . .
H24A H 0.0954 0.3365 0.3132 0.049 Uiso 1 1 calc GR . . . .
H24B H -0.0028 0.4058 0.3483 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.0995 0.3907 0.3763 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.058(3) 0.551(2) 0.2767(16) 0.034(4) Uani 1 1 d . U . . .
H25 H -0.0164 0.5362 0.2844 0.041 Uiso 1 1 calc R . . . .
C26 C 0.099(3) 0.638(3) 0.2425(17) 0.037(4) Uani 1 1 d . U . . .
C27 C 0.023(3) 0.703(3) 0.2178(19) 0.046(7) Uani 1 1 d . U . . .
H27A H -0.0248 0.6622 0.2007 0.069 Uiso 1 1 calc GR . . . .
H27B H 0.0638 0.7463 0.1848 0.069 Uiso 1 1 calc GR . . . .
H27C H -0.0206 0.7431 0.2519 0.069 Uiso 1 1 calc GR . . . .
C28 C 0.207(3) 0.655(3) 0.2315(17) 0.036(4) Uani 1 1 d . U . . .
H28 H 0.2335 0.7132 0.2085 0.043 Uiso 1 1 calc R . . . .
C29 C 0.283(3) 0.594(2) 0.2518(16) 0.032(4) Uani 1 1 d . U . . .
C30 C 0.399(3) 0.622(2) 0.2361(16) 0.035(6) Uani 1 1 d . U . . .
H30A H 0.4117 0.6637 0.2693 0.052 Uiso 1 1 calc GR . . . .
H30B H 0.4164 0.6590 0.1964 0.052 Uiso 1 1 calc GR . . . .
H30C H 0.4445 0.5629 0.2322 0.052 Uiso 1 1 calc GR . . . .
C31 C 0.509(3) 0.501(2) 0.3335(15) 0.030(3) Uani 1 1 d . U . . .
C32 C 0.507(3) 0.590(2) 0.3624(16) 0.032(4) Uani 1 1 d . U . . .
H32 H 0.4466 0.6089 0.3950 0.038 Uiso 1 1 calc R . . . .
C33 C 0.596(3) 0.656(3) 0.3438(16) 0.034(4) Uani 1 1 d . U . . .
H33 H 0.5947 0.7181 0.3633 0.041 Uiso 1 1 calc R . . . .
C34 C 0.686(3) 0.626(3) 0.2959(16) 0.037(4) Uani 1 1 d . U . . .
H34 H 0.7445 0.6689 0.2823 0.044 Uiso 1 1 calc R . . . .
C35 C 0.689(3) 0.534(3) 0.2682(17) 0.038(4) Uani 1 1 d . U . . .
H35 H 0.7505 0.5137 0.2370 0.045 Uiso 1 1 calc R . . . .
C36 C 0.603(3) 0.472(2) 0.2863(16) 0.035(4) Uani 1 1 d . U . . .
H36 H 0.6052 0.4099 0.2671 0.042 Uiso 1 1 calc R . . . .
C37 C 0.317(2) 0.474(2) 0.4320(13) 0.027(3) Uani 1 1 d D U . . .
C38 C 0.367(2) 0.467(2) 0.4823(11) 0.028(4) Uani 1 1 d D U . . .
H38 H 0.4349 0.4356 0.4770 0.033 Uiso 1 1 calc R . . . .
C39 C 0.313(2) 0.507(2) 0.5403(12) 0.029(4) Uani 1 1 d D U . . .
H39 H 0.3432 0.4999 0.5749 0.035 Uiso 1 1 calc R . . . .
C40 C 0.214(2) 0.558(2) 0.5479(13) 0.030(4) Uani 1 1 d D U . . .
H40 H 0.1800 0.5877 0.5867 0.036 Uiso 1 1 calc R . . . .
C41 C 0.165(2) 0.565(2) 0.4974(11) 0.028(4) Uani 1 1 d D U . . .
H41 H 0.0968 0.5964 0.5029 0.034 Uiso 1 1 calc R . . . .
C42 C 0.217(2) 0.524(2) 0.4387(12) 0.027(4) Uani 1 1 d D U . . .
H42 H 0.1857 0.5310 0.4043 0.033 Uiso 1 1 calc R . . . .
C43 C 0.092(3) 0.096(2) 0.3307(15) 0.028(3) Uani 1 1 d . U . . .
C44 C -0.017(3) 0.123(2) 0.3661(16) 0.030(4) Uani 1 1 d . U . . .
C45 C -0.046(2) 0.197(2) 0.4188(15) 0.027(5) Uani 1 1 d . U . . .
H45A H -0.0764 0.1622 0.4583 0.041 Uiso 1 1 calc GR . . . .
H45B H -0.0985 0.2443 0.4103 0.041 Uiso 1 1 calc GR . . . .
H45C H 0.0189 0.2313 0.4217 0.041 Uiso 1 1 calc GR . . . .
C46 C -0.103(3) 0.068(2) 0.3570(16) 0.031(4) Uani 1 1 d . U . . .
H46 H -0.1727 0.0769 0.3837 0.037 Uiso 1 1 calc R . . . .
C47 C -0.086(3) -0.002(2) 0.3078(16) 0.033(4) Uani 1 1 d . U . . .
C48 C -0.183(3) -0.064(3) 0.3020(19) 0.041(6) Uani 1 1 d . U . . .
H48A H -0.1965 -0.1156 0.3345 0.062 Uiso 1 1 calc GR . . . .
H48B H -0.1662 -0.0951 0.2607 0.062 Uiso 1 1 calc GR . . . .
H48C H -0.2467 -0.0217 0.3069 0.062 Uiso 1 1 calc GR . . . .
C49 C 0.015(3) -0.021(2) 0.2699(16) 0.031(4) Uani 1 1 d . U . . .
H49 H 0.0238 -0.0673 0.2373 0.037 Uiso 1 1 calc R . . . .
C50 C 0.107(3) 0.030(2) 0.2795(15) 0.029(4) Uani 1 1 d . U . . .
C51 C 0.215(3) 0.010(3) 0.2333(16) 0.035(6) Uani 1 1 d . U . . .
H51A H 0.2106 0.0293 0.1911 0.053 Uiso 1 1 calc GR . . . .
H51B H 0.2331 -0.0601 0.2342 0.053 Uiso 1 1 calc GR . . . .
H51C H 0.2705 0.0485 0.2449 0.053 Uiso 1 1 calc GR . . . .
C52 C 0.279(2) -0.001(2) 0.4119(15) 0.026(3) Uani 1 1 d . U . . .
C53 C 0.254(3) -0.078(2) 0.3757(16) 0.029(4) Uani 1 1 d . U . . .
H53 H 0.2257 -0.0640 0.3407 0.034 Uiso 1 1 calc R . . . .
C54 C 0.273(3) -0.178(2) 0.3933(16) 0.032(4) Uani 1 1 d . U . . .
H54 H 0.2562 -0.2304 0.3695 0.039 Uiso 1 1 calc R . . . .
C55 C 0.314(3) -0.199(2) 0.4440(16) 0.033(4) Uani 1 1 d . U . . .
H55 H 0.3244 -0.2656 0.4550 0.040 Uiso 1 1 calc R . . . .
C56 C 0.339(3) -0.123(2) 0.4795(16) 0.031(4) Uani 1 1 d . U . . .
H56 H 0.3686 -0.1378 0.5139 0.037 Uiso 1 1 calc R . . . .
C57 C 0.322(3) -0.022(2) 0.4639(15) 0.029(4) Uani 1 1 d . U . . .
H57 H 0.3388 0.0304 0.4879 0.035 Uiso 1 1 calc R . . . .
C58 C 0.165(2) 0.169(2) 0.4733(14) 0.025(3) Uani 1 1 d . U . . .
C59 C 0.099(3) 0.100(2) 0.5121(15) 0.027(4) Uani 1 1 d . U . . .
H59 H 0.1024 0.0321 0.5011 0.033 Uiso 1 1 calc R . . . .
C60 C 0.028(3) 0.132(2) 0.5668(15) 0.028(4) Uani 1 1 d . U . . .
H60 H -0.0162 0.0856 0.5930 0.034 Uiso 1 1 calc R . . . .
C61 C 0.019(3) 0.232(2) 0.5855(16) 0.030(4) Uani 1 1 d . U . . .
H61 H -0.0324 0.2515 0.6222 0.036 Uiso 1 1 calc R . . . .
C62 C 0.089(3) 0.301(2) 0.5486(15) 0.030(4) Uani 1 1 d . U . . .
H62 H 0.0897 0.3672 0.5617 0.036 Uiso 1 1 calc R . . . .
C63 C 0.159(2) 0.268(2) 0.4897(15) 0.027(4) Uani 1 1 d . U . . .
H63 H 0.2007 0.3141 0.4620 0.033 Uiso 1 1 calc R . . . .
C64 C 0.410(2) 0.240(2) 0.4621(14) 0.022(4) Uani 1 1 d . U . . .
C65 C 0.595(2) 0.280(2) 0.3701(16) 0.029(4) Uani 1 1 d . U . . .
C66 C 0.517(3) 0.093(2) 0.3825(15) 0.029(4) Uani 1 1 d . U . . .
C74 C -0.212(5) -0.532(5) -0.070(3) 0.058(12) Uani 0.5 1 d D U P A -1
H74A H -0.2221 -0.4905 -0.1049 0.086 Uiso 0.5 1 calc GR . P A -1
H74B H -0.2726 -0.5768 -0.0570 0.086 Uiso 0.5 1 calc GR . P A -1
H74C H -0.1451 -0.5706 -0.0837 0.086 Uiso 0.5 1 calc GR . P A -1
C75 C -0.206(4) -0.465(4) -0.014(2) 0.057(9) Uani 0.5 1 d D U P A -1
C76 C -0.125(5) -0.394(4) -0.022(3) 0.060(9) Uani 0.5 1 d D U P A -1
H76 H -0.0733 -0.3854 -0.0609 0.073 Uiso 0.5 1 calc R . P A -1
C77 C -0.125(6) -0.336(6) 0.031(3) 0.060(9) Uani 0.5 1 d D U P A -1
H77 H -0.0732 -0.2858 0.0258 0.073 Uiso 0.5 1 calc R . P A -1
C78 C -0.197(5) -0.347(5) 0.090(3) 0.059(9) Uani 0.5 1 d D U P A -1
H78 H -0.1907 -0.3095 0.1251 0.070 Uiso 0.5 1 calc R . P A -1
C79 C -0.278(6) -0.418(5) 0.096(3) 0.058(9) Uani 0.5 1 d D U P A -1
H79 H -0.3298 -0.4259 0.1344 0.069 Uiso 0.5 1 calc R . P A -1
C80 C -0.282(5) -0.477(5) 0.044(2) 0.056(9) Uani 0.5 1 d D U P A -1
H80 H -0.3370 -0.5243 0.0485 0.068 Uiso 0.5 1 calc R . P A -1
C67 C -0.029(4) 0.061(4) 0.108(3) 0.044(10) Uani 0.5 1 d D U P B -1
H67A H -0.0202 0.0691 0.1507 0.066 Uiso 0.5 1 calc GR . P B -1
H67B H -0.0990 0.0335 0.1101 0.066 Uiso 0.5 1 calc GR . P B -1
H67C H -0.0230 0.1258 0.0871 0.066 Uiso 0.5 1 calc GR . P B -1
C68 C 0.062(3) -0.010(3) 0.0705(17) 0.042(7) Uani 0.5 1 d D U P B -1
C69 C 0.164(3) 0.031(5) 0.041(2) 0.043(8) Uani 0.5 1 d D U P B -1
H69 H 0.1795 0.0982 0.0428 0.052 Uiso 0.5 1 calc R . P B -1
C70 C 0.240(5) -0.039(4) 0.007(3) 0.044(8) Uani 0.5 1 d D U P B -1
H70 H 0.3082 -0.0157 -0.0145 0.053 Uiso 0.5 1 calc R . P B -1
C71 C 0.221(5) -0.141(5) 0.004(3) 0.046(8) Uani 0.5 1 d D U P B -1
H71 H 0.2770 -0.1843 -0.0173 0.055 Uiso 0.5 1 calc R . P B -1
C72 C 0.119(4) -0.178(5) 0.034(3) 0.046(8) Uani 0.5 1 d D U P B -1
H72 H 0.1025 -0.2454 0.0308 0.056 Uiso 0.5 1 calc R . P B -1
C73 C 0.041(5) -0.111(3) 0.068(3) 0.044(8) Uani 0.5 1 d D U P B -1
H73 H -0.0270 -0.1346 0.0904 0.053 Uiso 0.5 1 calc R . P B -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 I1 2.972(3) . ?
U1 Mo1 3.159(2) . ?
U1 N1 2.30(3) . ?
U1 N2 2.26(2) . ?
U1 N3 2.29(2) . ?
Mo1 P1 2.625(8) . ?
Mo1 P2 2.627(8) . ?
Mo1 P3 2.600(8) . ?
Mo1 C64 2.01(3) . ?
Mo1 C65 2.06(3) . ?
Mo1 C66 2.03(3) . ?
P1 N1 1.68(3) . ?
P1 C10 1.81(3) . ?
P1 C16 1.88(3) . ?
P2 N2 1.71(3) . ?
P2 C31 1.88(3) . ?
P2 C37 1.85(3) . ?
P3 N3 1.67(3) . ?
P3 C52 1.86(3) . ?
P3 C58 1.86(3) . ?
O1 C64 1.13(3) . ?
O2 C65 1.06(4) . ?
O3 C66 1.12(4) . ?
N1 C1 1.40(4) . ?
N2 C22 1.41(4) . ?
N3 C43 1.47(4) . ?
C1 C2 1.40(5) . ?
C1 C8 1.45(5) . ?
C2 C3 1.51(5) . ?
C2 C4 1.37(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.35(5) . ?
C5 C6 1.51(5) . ?
C5 C7 1.41(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.37(5) . ?
C8 C9 1.54(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.40(5) . ?
C10 C15 1.40(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.37(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.40(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.38(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.39(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.38(5) . ?
C16 C21 1.42(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.34(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.40(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.29(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.41(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.45(5) . ?
C22 C29 1.41(4) . ?
C23 C24 1.50(5) . ?
C23 C25 1.41(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.40(5) . ?
C26 C27 1.47(5) . ?
C26 C28 1.35(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.40(5) . ?
C29 C30 1.47(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.35(4) . ?
C31 C36 1.40(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.41(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.38(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.37(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.35(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.392(19) . ?
C37 C42 1.389(18) . ?
C38 H38 0.9300 . ?
C38 C39 1.378(19) . ?
C39 H39 0.9300 . ?
C39 C40 1.380(19) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(19) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.42(4) . ?
C43 C50 1.40(4) . ?
C44 C45 1.49(4) . ?
C44 C46 1.38(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C47 1.39(5) . ?
C47 C48 1.52(5) . ?
C47 C49 1.35(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49 0.9300 . ?
C49 C50 1.42(4) . ?
C50 C51 1.49(4) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.38(4) . ?
C52 C57 1.39(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.41(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.35(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.37(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.41(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.38(4) . ?
C58 C63 1.35(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.36(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.38(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.38(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.43(4) . ?
C63 H63 0.9300 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74 C75 1.54(2) . ?
C75 C76 1.38(2) . ?
C75 C80 1.38(2) . ?
C76 H76 0.9300 . ?
C76 C77 1.39(2) . ?
C77 H77 0.9300 . ?
C77 C78 1.38(2) . ?
C78 H78 0.9300 . ?
C78 C79 1.38(2) . ?
C79 H79 0.9300 . ?
C79 C80 1.39(2) . ?
C80 H80 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C67 C68 1.54(2) . ?
C68 C69 1.39(2) . ?
C68 C73 1.38(2) . ?
C69 H69 0.9300 . ?
C69 C70 1.39(2) . ?
C70 H70 0.9300 . ?
C70 C71 1.39(2) . ?
C71 H71 0.9300 . ?
C71 C72 1.38(2) . ?
C72 H72 0.9300 . ?
C72 C73 1.39(2) . ?
C73 H73 0.9300 . ?

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
I1 U1 Mo1 169.71(8) . . ?
N1 U1 I1 88.9(7) . . ?
N1 U1 Mo1 81.8(7) . . ?
N2 U1 I1 106.0(6) . . ?
N2 U1 Mo1 81.3(6) . . ?
N2 U1 N1 108.4(9) . . ?
N2 U1 N3 122.9(9) . . ?
N3 U1 I1 100.4(6) . . ?
N3 U1 Mo1 81.0(6) . . ?
N3 U1 N1 122.0(9) . . ?
P1 Mo1 U1 63.46(18) . . ?
P1 Mo1 P2 100.1(3) . . ?
P2 Mo1 U1 64.94(18) . . ?
P3 Mo1 U1 63.84(17) . . ?
P3 Mo1 P1 103.6(2) . . ?
P3 Mo1 P2 103.1(2) . . ?
C64 Mo1 U1 129.2(8) . . ?
C64 Mo1 P1 166.9(8) . . ?
C64 Mo1 P2 89.8(8) . . ?
C64 Mo1 P3 82.1(8) . . ?
C64 Mo1 C65 83.5(12) . . ?
C64 Mo1 C66 84.8(12) . . ?
C65 Mo1 U1 132.7(9) . . ?
C65 Mo1 P1 88.8(9) . . ?
C65 Mo1 P2 85.3(9) . . ?
C65 Mo1 P3 163.3(9) . . ?
C66 Mo1 U1 127.3(9) . . ?
C66 Mo1 P1 83.6(9) . . ?
C66 Mo1 P2 166.8(9) . . ?
C66 Mo1 P3 88.1(10) . . ?
C66 Mo1 C65 82.1(13) . . ?
N1 P1 Mo1 113.3(10) . . ?
N1 P1 C10 111.3(14) . . ?
N1 P1 C16 107.3(15) . . ?
C10 P1 Mo1 114.3(11) . . ?
C10 P1 C16 97.5(13) . . ?
C16 P1 Mo1 111.8(9) . . ?
N2 P2 Mo1 110.3(9) . . ?
N2 P2 C31 111.7(14) . . ?
N2 P2 C37 108.1(11) . . ?
C31 P2 Mo1 113.6(10) . . ?
C37 P2 Mo1 114.4(9) . . ?
C37 P2 C31 98.1(14) . . ?
N3 P3 Mo1 113.2(9) . . ?
N3 P3 C52 110.8(13) . . ?
N3 P3 C58 108.8(13) . . ?
C52 P3 Mo1 110.1(10) . . ?
C52 P3 C58 98.6(14) . . ?
C58 P3 Mo1 114.4(10) . . ?
P1 N1 U1 99.9(12) . . ?
C1 N1 U1 128(2) . . ?
C1 N1 P1 132(2) . . ?
P2 N2 U1 103.4(11) . . ?
C22 N2 U1 123(2) . . ?
C22 N2 P2 133(2) . . ?
P3 N3 U1 101.1(11) . . ?
C43 N3 U1 128.5(19) . . ?
C43 N3 P3 130(2) . . ?
N1 C1 C2 120(3) . . ?
N1 C1 C8 123(3) . . ?
C2 C1 C8 117(3) . . ?
C1 C2 C3 120(3) . . ?
C4 C2 C1 121(3) . . ?
C4 C2 C3 119(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 118.2 . . ?
C5 C4 C2 124(4) . . ?
C5 C4 H4 118.2 . . ?
C4 C5 C6 123(4) . . ?
C4 C5 C7 117(3) . . ?
C7 C5 C6 120(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 118.9 . . ?
C8 C7 C5 122(3) . . ?
C8 C7 H7 118.9 . . ?
C1 C8 C9 125(3) . . ?
C7 C8 C1 119(3) . . ?
C7 C8 C9 116(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 119(2) . . ?
C11 C10 C15 118(3) . . ?
C15 C10 P1 122(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 120(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 118.5 . . ?
C11 C12 C13 123(3) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 H13 121.3 . . ?
C14 C13 C12 117(3) . . ?
C14 C13 H13 121.3 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120(3) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 119.1 . . ?
C14 C15 C10 122(3) . . ?
C14 C15 H15 119.1 . . ?
C17 C16 P1 124(3) . . ?
C17 C16 C21 121(3) . . ?
C21 C16 P1 116(2) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 C16 123(3) . . ?
C18 C17 H17 118.4 . . ?
C17 C18 H18 122.9 . . ?
C17 C18 C19 114(4) . . ?
C19 C18 H18 122.9 . . ?
C18 C19 H19 116.7 . . ?
C20 C19 C18 127(4) . . ?
C20 C19 H19 116.7 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 121(4) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 122.5 . . ?
C20 C21 C16 115(3) . . ?
C20 C21 H21 122.5 . . ?
N2 C22 C23 113(3) . . ?
C29 C22 N2 128(3) . . ?
C29 C22 C23 118(3) . . ?
C22 C23 C24 124(3) . . ?
C25 C23 C22 121(3) . . ?
C25 C23 C24 116(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25 120.0 . . ?
C26 C25 C23 120(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 118(3) . . ?
C28 C26 C25 118(3) . . ?
C28 C26 C27 123(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28 117.3 . . ?
C26 C28 C29 125(3) . . ?
C29 C28 H28 117.3 . . ?
C22 C29 C30 122(3) . . ?
C28 C29 C22 118(3) . . ?
C28 C29 C30 119(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P2 121(3) . . ?
C32 C31 C36 119(3) . . ?
C36 C31 P2 120(2) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 121(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118(3) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 121(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121(3) . . ?
C35 C36 H36 119.5 . . ?
C38 C37 P2 117.5(17) . . ?
C42 C37 P2 121.6(18) . . ?
C42 C37 C38 121(3) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 119(3) . . ?
C39 C38 H38 120.7 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121(3) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 120(3) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120(3) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 120.4 . . ?
C41 C42 C37 119(3) . . ?
C41 C42 H42 120.4 . . ?
C44 C43 N3 123(3) . . ?
C50 C43 N3 117(3) . . ?
C50 C43 C44 120(3) . . ?
C43 C44 C45 126(3) . . ?
C46 C44 C43 118(3) . . ?
C46 C44 C45 115(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46 119.9 . . ?
C44 C46 C47 120(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 118(3) . . ?
C49 C47 C46 122(3) . . ?
C49 C47 C48 120(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49 119.9 . . ?
C47 C49 C50 120(3) . . ?
C50 C49 H49 119.9 . . ?
C43 C50 C49 119(3) . . ?
C43 C50 C51 124(3) . . ?
C49 C50 C51 117(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 P3 123(2) . . ?
C53 C52 C57 121(3) . . ?
C57 C52 P3 116(2) . . ?
C52 C53 H53 120.9 . . ?
C52 C53 C54 118(3) . . ?
C54 C53 H53 120.9 . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121(3) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120(3) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120(3) . . ?
C57 C56 H56 119.8 . . ?
C52 C57 C56 118(3) . . ?
C52 C57 H57 120.8 . . ?
C56 C57 H57 120.8 . . ?
C59 C58 P3 122(2) . . ?
C63 C58 P3 118(2) . . ?
C63 C58 C59 120(3) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 C58 118(3) . . ?
C60 C59 H59 120.8 . . ?
C59 C60 H60 118.4 . . ?
C59 C60 C61 123(3) . . ?
C61 C60 H60 118.4 . . ?
C60 C61 H61 120.6 . . ?
C62 C61 C60 119(3) . . ?
C62 C61 H61 120.6 . . ?
C61 C62 H62 121.2 . . ?
C61 C62 C63 118(3) . . ?
C63 C62 H62 121.2 . . ?
C58 C63 C62 121(3) . . ?
C58 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
O1 C64 Mo1 169(2) . . ?
O2 C65 Mo1 171(3) . . ?
O3 C66 Mo1 171(3) . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
C76 C75 C74 119(3) . . ?
C76 C75 C80 121(5) . . ?
C80 C75 C74 119(3) . . ?
C75 C76 H76 121.9 . . ?
C75 C76 C77 116(6) . . ?
C77 C76 H76 121.9 . . ?
C76 C77 H77 117.6 . . ?
C78 C77 C76 125(7) . . ?
C78 C77 H77 117.6 . . ?
C77 C78 H78 121.7 . . ?
C79 C78 C77 117(7) . . ?
C79 C78 H78 121.7 . . ?
C78 C79 H79 119.6 . . ?
C78 C79 C80 121(7) . . ?
C80 C79 H79 119.6 . . ?
C75 C80 C79 120(6) . . ?
C75 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
C69 C68 C67 118(2) . . ?
C73 C68 C67 119(2) . . ?
C73 C68 C69 122(4) . . ?
C68 C69 H69 122.9 . . ?
C70 C69 C68 114(5) . . ?
C70 C69 H69 122.9 . . ?
C69 C70 H70 117.5 . . ?
C71 C70 C69 125(6) . . ?
C71 C70 H70 117.5 . . ?
C70 C71 H71 120.5 . . ?
C72 C71 C70 119(6) . . ?
C72 C71 H71 120.5 . . ?
C71 C72 H72 121.2 . . ?
C71 C72 C73 118(6) . . ?
C73 C72 H72 121.2 . . ?
C68 C73 C72 122(5) . . ?
C68 C73 H73 119.1 . . ?
C72 C73 H73 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N1 C1 C2 69(4) . . . . ?
U1 N1 C1 C8 -101(3) . . . . ?
U1 N2 C22 C23 48(3) . . . . ?
U1 N2 C22 C29 -118(3) . . . . ?
U1 N3 C43 C44 -103(3) . . . . ?
U1 N3 C43 C50 67(3) . . . . ?
Mo1 P1 N1 U1 -12.3(13) . . . . ?
Mo1 P1 N1 C1 170(3) . . . . ?
Mo1 P1 C10 C11 40(3) . . . . ?
Mo1 P1 C10 C15 -150(3) . . . . ?
Mo1 P1 C16 C17 -125.8(12) . . . . ?
Mo1 P1 C16 C21 56.8(13) . . . . ?
Mo1 P2 N2 U1 -0.1(12) . . . . ?
Mo1 P2 N2 C22 171(3) . . . . ?
Mo1 P2 C31 C32 -137(2) . . . . ?
Mo1 P2 C31 C36 43(3) . . . . ?
Mo1 P2 C37 C38 52(3) . . . . ?
Mo1 P2 C37 C42 -128(2) . . . . ?
Mo1 P3 N3 U1 -9.1(12) . . . . ?
Mo1 P3 N3 C43 169(2) . . . . ?
Mo1 P3 C52 C53 -117(3) . . . . ?
Mo1 P3 C52 C57 62(3) . . . . ?
Mo1 P3 C58 C59 -143(2) . . . . ?
Mo1 P3 C58 C63 41(3) . . . . ?
P1 N1 C1 C2 -114(3) . . . . ?
P1 N1 C1 C8 76(4) . . . . ?
P1 C10 C11 C12 175(3) . . . . ?
P1 C10 C15 C14 -174(3) . . . . ?
P1 C16 C17 C18 -177.3(18) . . . . ?
P1 C16 C21 C20 177.5(17) . . . . ?
P2 N2 C22 C23 -122(3) . . . . ?
P2 N2 C22 C29 72(4) . . . . ?
P2 C31 C32 C33 -178(2) . . . . ?
P2 C31 C36 C35 178(3) . . . . ?
P2 C37 C38 C39 -177(2) . . . . ?
P2 C37 C42 C41 178(2) . . . . ?
P3 N3 C43 C44 79(4) . . . . ?
P3 N3 C43 C50 -110(3) . . . . ?
P3 C52 C53 C54 -180(2) . . . . ?
P3 C52 C57 C56 180(2) . . . . ?
P3 C58 C59 C60 -176(2) . . . . ?
P3 C58 C63 C62 179(2) . . . . ?
N1 P1 C10 C11 -90(3) . . . . ?
N1 P1 C10 C15 80(3) . . . . ?
N1 P1 C16 C17 -1.0(18) . . . . ?
N1 P1 C16 C21 -178.4(14) . . . . ?
N1 C1 C2 C3 -2(5) . . . . ?
N1 C1 C2 C4 -178(3) . . . . ?
N1 C1 C8 C7 176(3) . . . . ?
N1 C1 C8 C9 1(5) . . . . ?
N2 P2 C31 C32 98(3) . . . . ?
N2 P2 C31 C36 -82(3) . . . . ?
N2 P2 C37 C38 176(2) . . . . ?
N2 P2 C37 C42 -5(3) . . . . ?
N2 C22 C23 C24 13(4) . . . . ?
N2 C22 C23 C25 -170(3) . . . . ?
N2 C22 C29 C28 168(3) . . . . ?
N2 C22 C29 C30 -13(5) . . . . ?
N3 P3 C52 C53 9(3) . . . . ?
N3 P3 C52 C57 -172(2) . . . . ?
N3 P3 C58 C59 89(3) . . . . ?
N3 P3 C58 C63 -86(3) . . . . ?
N3 C43 C44 C45 -6(5) . . . . ?
N3 C43 C44 C46 -178(3) . . . . ?
N3 C43 C50 C49 -180(3) . . . . ?
N3 C43 C50 C51 0(4) . . . . ?
C1 C2 C4 C5 2(6) . . . . ?
C2 C1 C8 C7 6(5) . . . . ?
C2 C1 C8 C9 -169(3) . . . . ?
C2 C4 C5 C6 -178(4) . . . . ?
C2 C4 C5 C7 6(6) . . . . ?
C3 C2 C4 C5 -175(4) . . . . ?
C4 C5 C7 C8 -8(6) . . . . ?
C5 C7 C8 C1 2(6) . . . . ?
C5 C7 C8 C9 177(3) . . . . ?
C6 C5 C7 C8 176(4) . . . . ?
C8 C1 C2 C3 169(3) . . . . ?
C8 C1 C2 C4 -8(5) . . . . ?
C10 P1 N1 U1 118.2(13) . . . . ?
C10 P1 N1 C1 -60(3) . . . . ?
C10 P1 C16 C17 114.2(17) . . . . ?
C10 P1 C16 C21 -63.2(16) . . . . ?
C10 C11 C12 C13 -4(5) . . . . ?
C11 C10 C15 C14 -4(5) . . . . ?
C11 C12 C13 C14 2(5) . . . . ?
C12 C13 C14 C15 -1(5) . . . . ?
C13 C14 C15 C10 2(5) . . . . ?
C15 C10 C11 C12 5(5) . . . . ?
C16 P1 N1 U1 -136.2(10) . . . . ?
C16 P1 N1 C1 46(3) . . . . ?
C16 P1 C10 C11 158(3) . . . . ?
C16 P1 C10 C15 -32(3) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 C20 -0.1(8) . . . . ?
C18 C19 C20 C21 0.2(11) . . . . ?
C19 C20 C21 C16 -0.1(9) . . . . ?
C21 C16 C17 C18 0.0(3) . . . . ?
C22 C23 C25 C26 0(5) . . . . ?
C23 C22 C29 C28 3(5) . . . . ?
C23 C22 C29 C30 -179(3) . . . . ?
C23 C25 C26 C27 178(3) . . . . ?
C23 C25 C26 C28 1(5) . . . . ?
C24 C23 C25 C26 178(3) . . . . ?
C25 C26 C28 C29 0(6) . . . . ?
C26 C28 C29 C22 -1(5) . . . . ?
C26 C28 C29 C30 180(3) . . . . ?
C27 C26 C28 C29 -177(3) . . . . ?
C29 C22 C23 C24 -179(3) . . . . ?
C29 C22 C23 C25 -2(5) . . . . ?
C31 P2 N2 U1 127.3(13) . . . . ?
C31 P2 N2 C22 -62(3) . . . . ?
C31 P2 C37 C38 -68(3) . . . . ?
C31 P2 C37 C42 111(3) . . . . ?
C31 C32 C33 C34 -1(5) . . . . ?
C32 C31 C36 C35 -2(5) . . . . ?
C32 C33 C34 C35 -1(5) . . . . ?
C33 C34 C35 C36 2(5) . . . . ?
C34 C35 C36 C31 0(5) . . . . ?
C36 C31 C32 C33 2(5) . . . . ?
C37 P2 N2 U1 -125.9(12) . . . . ?
C37 P2 N2 C22 45(3) . . . . ?
C37 P2 C31 C32 -15(3) . . . . ?
C37 P2 C31 C36 164(3) . . . . ?
C37 C38 C39 C40 -3(5) . . . . ?
C38 C37 C42 C41 -3(5) . . . . ?
C38 C39 C40 C41 3(5) . . . . ?
C39 C40 C41 C42 -3(5) . . . . ?
C40 C41 C42 C37 2(5) . . . . ?
C42 C37 C38 C39 3(5) . . . . ?
C43 C44 C46 C47 -9(5) . . . . ?
C44 C43 C50 C49 -9(4) . . . . ?
C44 C43 C50 C51 170(3) . . . . ?
C44 C46 C47 C48 177(3) . . . . ?
C44 C46 C47 C49 3(5) . . . . ?
C45 C44 C46 C47 178(3) . . . . ?
C46 C47 C49 C50 0(5) . . . . ?
C47 C49 C50 C43 3(5) . . . . ?
C47 C49 C50 C51 -176(3) . . . . ?
C48 C47 C49 C50 -174(3) . . . . ?
C50 C43 C44 C45 -176(3) . . . . ?
C50 C43 C44 C46 12(5) . . . . ?
C52 P3 N3 U1 -133.4(12) . . . . ?
C52 P3 N3 C43 45(3) . . . . ?
C52 P3 C58 C59 -26(3) . . . . ?
C52 P3 C58 C63 158(3) . . . . ?
C52 C53 C54 C55 0(5) . . . . ?
C53 C52 C57 C56 0(5) . . . . ?
C53 C54 C55 C56 -1(5) . . . . ?
C54 C55 C56 C57 1(5) . . . . ?
C55 C56 C57 C52 0(5) . . . . ?
C57 C52 C53 C54 1(5) . . . . ?
C58 P3 N3 U1 119.3(12) . . . . ?
C58 P3 N3 C43 -63(3) . . . . ?
C58 P3 C52 C53 123(3) . . . . ?
C58 P3 C52 C57 -58(3) . . . . ?
C58 C59 C60 C61 0(5) . . . . ?
C59 C58 C63 C62 4(5) . . . . ?
C59 C60 C61 C62 -3(5) . . . . ?
C60 C61 C62 C63 6(5) . . . . ?
C61 C62 C63 C58 -6(5) . . . . ?
C63 C58 C59 C60 0(5) . . . . ?
C74 C75 C76 C77 179(2) . . . . ?
C74 C75 C80 C79 180(3) . . . . ?
C75 C76 C77 C78 2(6) . . . . ?
C76 C75 C80 C79 -1(5) . . . . ?
C76 C77 C78 C79 -4(7) . . . . ?
C77 C78 C79 C80 3(7) . . . . ?
C78 C79 C80 C75 0(7) . . . . ?
C80 C75 C76 C77 0(3) . . . . ?
C67 C68 C69 C70 -179(2) . . . . ?
C67 C68 C73 C72 178(3) . . . . ?
C68 C69 C70 C71 -2(5) . . . . ?
C69 C68 C73 C72 -3(5) . . . . ?
C69 C70 C71 C72 3(7) . . . . ?
C70 C71 C72 C73 -3(6) . . . . ?
C71 C72 C73 C68 3(6) . . . . ?
C73 C68 C69 C70 2(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8 -1 -7 0.0433 -8.0114 -1.0030 -6.9727 0.2305 0.8924 0.4286
0 8 4 0.0846 0.0003 8.0053 3.9754 -0.1492 -0.5276 0.7995
8 2 7 0.0317 8.0105 2.0032 6.9696 -0.2128 -0.9551 -0.3329
-2 -2 12 0.0098 -1.9760 -1.9869 12.0131 -0.9734 0.2440 0.0542
2 2 -12 0.0197 1.9760 1.9869 -12.0131 0.9734 -0.2440 -0.0542
1 -8 -3 0.0323 1.0015 -8.0049 -2.9784 0.1091 0.4231 -0.8640
-1 6 -10 0.0620 -1.0236 5.9912 -10.0161 0.8009 -0.2136 0.5641
5 3 -7 0.0267 4.9841 2.9906 -7.0251 0.7253 -0.6332 -0.1353
-2 1 -14 0.0230 -2.0265 0.9869 -13.9978 0.9707 0.2239 0.1247

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.656(5)
2 0.344(5)
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_UClMo
_database_code_depnum_ccdc_archive 'CCDC 1508438'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_nottingham_internal_coll_name   UAAAML
_nottingham_internal_coll_number 13380
_nottingham_internal_coll_client AA/STL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '30.0000, 120.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxaa19
_nottingham_internal_coll_date   19/03/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 21/03/2014
_nottingham_internal_process_user pcxaa19
_nottingham_internal_solution_date 21/03/2014
_nottingham_internal_solution_user AA
_nottingham_internal_refinement_date 30/09/2016
_nottingham_internal_refinement_user AW
_nottingham_internal_validation_date 30/09/2016
_nottingham_internal_validation_user AW
_nottingham_internal_archive_date 30/09/2016
_refine_special_details          
;
The tolune molecule at C74 > C80 is disordered over two orientations. 
The occupanices were allowed to freely refine converging at a final ratio of 
0.57:0.43. Aromatic 1,2 C-C distances within all 
toluene molecules were restrained to be approximately 1.39 A. Enhyanced rigid bond restraints and similarity thermal restraints were 
applied to all atoms within toluene molecules.The mesityl group at C1 > C9 appears to display very minor disorder 
over two orientations. Attempts to model this did not lead to an 
improved model so it was left as is. Atom C6 was refined approximately
isotropically.
;
_audit_creation_date             2016-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H63 Cl Mo N3 O3 P3 U, 2(C7 H8)'
_chemical_formula_sum            'C80 H79 Cl Mo N3 O3 P3 U'
_chemical_formula_weight         1592.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H79 N3 P3 O3 Cl U Mo'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   12.2335(2)
_cell_length_b                   13.3432(2)
_cell_length_c                   21.8523(4)
_cell_angle_alpha                89.2225(14)
_cell_angle_beta                 74.9637(18)
_cell_angle_gamma                89.8281(15)
_cell_volume                     3444.58(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22169
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.1950
_cell_measurement_theta_min      3.3590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.473
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.1013
_exptl_crystal_size_mid          0.0848
_exptl_crystal_size_min          0.0526
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43652
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.507
_diffrn_reflns_theta_min         3.741
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.00    8.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   33.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   90.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega -109.00  -12.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega   61.00   88.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4289 -125.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00  109.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185  -95.0000   60.0000 73

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00   89.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185  -30.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
  7 omega   45.00  142.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185  -15.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
  8 omega   59.00   88.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185  -30.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00  119.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185  -61.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
 10 omega   72.00   99.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185  -95.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   31.00   69.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185  -30.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
 12 omega   12.00  117.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4289   77.0000  -30.0000 105

#__ type_ start__ end____ width___ exp.time_
 13 omega   17.00  114.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4289   57.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
 14 omega  -27.00   70.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4289  -57.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
 15 omega   61.00  161.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185   15.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
 16 omega  -28.00   -1.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega    2.00   28.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   36.00   82.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185  -30.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
 19 omega   91.00  117.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185   30.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega  142.00  177.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185   30.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
 21 omega   73.00   99.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185  -95.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   28.00  107.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185  -95.0000  -90.0000 79

#__ type_ start__ end____ width___ exp.time_
 23 omega   66.00  115.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185 -125.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
 24 omega   32.00   90.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185  -30.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 25 omega   44.00  128.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185  -77.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
 26 omega  147.00  173.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0185   61.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega  -50.00   34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
 28 omega   23.00   99.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7414 -125.0000   90.0000 76

#__ type_ start__ end____ width___ exp.time_
 29 omega   12.00  118.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7414   77.0000  -90.0000 106

#__ type_ start__ end____ width___ exp.time_
 30 omega  -29.00   66.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7414  -38.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 31 omega   12.00  118.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7414   77.0000  150.0000 106

#__ type_ start__ end____ width___ exp.time_
 32 omega   21.00  108.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7414   38.0000   60.0000 87

#__ type_ start__ end____ width___ exp.time_
 33 omega   12.00  118.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7414   77.0000   60.0000 106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0541196000
_diffrn_orient_matrix_UB_12      -0.0082479000
_diffrn_orient_matrix_UB_13      -0.0717323000
_diffrn_orient_matrix_UB_21      0.1185985000
_diffrn_orient_matrix_UB_22      0.0010481000
_diffrn_orient_matrix_UB_23      0.0120615000
_diffrn_orient_matrix_UB_31      -0.0028670000
_diffrn_orient_matrix_UB_32      -0.1151680000
_diffrn_orient_matrix_UB_33      0.0062164000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12578
_reflns_number_total             13636
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.036
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         13636
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+8.3146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0901
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C72-C71 = C72-C67 = C68-C67 = C69-C68 = C70-C69 = C71-C70 = C79A-C78A = C79A-
 C74A = C75A-C74A = C78A-C77A = C79-C78 = C76-C75 = C76A-C75A = C77A-C76A = C78-
 C77 = C75-C74 = C79-C74 = C77-C76
 1.39 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C78 \\sim C77 \\sim C79 \\sim C80 \\sim C74A \\sim C75A \\sim C76A \\sim C77A
\\sim C78A \\sim C79A \\sim C80A \\sim C76 \\sim C67 \\sim C68 \\sim C69 \\sim
C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C78, C77, C79, C80, C74A, C75A, C76A, C77A, C78A, C79A, C80A, C76, C67, C68,
 C69, C70, C71, C72, C73, C74, C75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C74A)=Sof(C75A)=Sof(H75A)=Sof(C76A)=Sof(H76A)=Sof(C77A)=Sof(H77A)=
 Sof(C78A)=Sof(H78A)=Sof(C79A)=Sof(H79A)=Sof(C80A)=Sof(H80D)=Sof(H80E)=
 Sof(H80F)=1-FVAR(1)
 Sof(C78)=Sof(H78)=Sof(C77)=Sof(H77)=Sof(C79)=Sof(H79)=Sof(C80)=Sof(H80A)=
 Sof(H80B)=Sof(H80C)=Sof(C76)=Sof(H76)=Sof(C74)=Sof(C75)=Sof(H75)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C28(H28), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C46(H46), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C78(H78), C77(H77),
 C79(H79), C75A(H75A), C76A(H76A), C77A(H77A), C78A(H78A), C79A(H79A), C76(H76),
  C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C75(H75)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C),
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C), C51(H51A,H51B,H51C), C80(H80A,H80B,H80C), C80A(H80D,H80E,H80F),
 C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.69647(2) 0.73267(2) 0.23055(2) 0.02051(5) Uani 1 1 d . . . . .
Mo1 Mo 0.54194(3) 0.77078(2) 0.13651(2) 0.01907(8) Uani 1 1 d . . . . .
Cl1 Cl 0.79913(13) 0.71516(13) 0.31805(8) 0.0537(4) Uani 1 1 d . . . . .
P1 P 0.45286(9) 0.81454(8) 0.25636(5) 0.0208(2) Uani 1 1 d . . . . .
P2 P 0.60181(9) 0.58274(8) 0.14835(5) 0.0216(2) Uani 1 1 d . . . . .
P3 P 0.73691(9) 0.86233(8) 0.10835(5) 0.0198(2) Uani 1 1 d . . . . .
O1 O 0.3068(3) 0.6909(3) 0.1276(2) 0.0467(10) Uani 1 1 d . . . . .
O2 O 0.5866(3) 0.7581(3) -0.01097(16) 0.0375(8) Uani 1 1 d . . . . .
O3 O 0.4239(3) 0.9662(3) 0.10563(18) 0.0352(8) Uani 1 1 d . . . . .
N1 N 0.5351(3) 0.7780(3) 0.30347(17) 0.0228(8) Uani 1 1 d . . . . .
N2 N 0.6808(3) 0.5707(3) 0.20053(18) 0.0241(8) Uani 1 1 d . . . . .
N3 N 0.8084(3) 0.8458(3) 0.16355(18) 0.0218(7) Uani 1 1 d . . . . .
C1 C 0.5139(4) 0.7723(4) 0.3707(2) 0.0274(10) Uani 1 1 d . . . . .
C2 C 0.5036(5) 0.6765(4) 0.3994(2) 0.0341(11) Uani 1 1 d . . . . .
C3 C 0.5185(5) 0.5826(4) 0.3608(3) 0.0397(12) Uani 1 1 d . . . . .
H3A H 0.4827 0.5915 0.3258 0.060 Uiso 1 1 calc GR . . . .
H3B H 0.4830 0.5261 0.3877 0.060 Uiso 1 1 calc GR . . . .
H3C H 0.5994 0.5691 0.3436 0.060 Uiso 1 1 calc GR . . . .
C4 C 0.4838(6) 0.6668(5) 0.4645(3) 0.0515(16) Uani 1 1 d . . . . .
H4 H 0.4741 0.6016 0.4832 0.062 Uiso 1 1 calc R . . . .
C5 C 0.4777(8) 0.7489(5) 0.5034(3) 0.0601(19) Uani 1 1 d . . . . .
C6 C 0.4553(12) 0.7354(7) 0.5740(4) 0.107(4) Uani 1 1 d . U . . .
H6A H 0.3825 0.7012 0.5904 0.160 Uiso 1 1 calc GR . . . .
H6B H 0.4528 0.8011 0.5938 0.160 Uiso 1 1 calc GR . . . .
H6C H 0.5158 0.6949 0.5837 0.160 Uiso 1 1 calc GR . . . .
C7 C 0.4944(5) 0.8417(5) 0.4746(3) 0.0426(13) Uani 1 1 d . . . . .
H7 H 0.4932 0.8989 0.5002 0.051 Uiso 1 1 calc R . . . .
C8 C 0.5130(4) 0.8558(4) 0.4093(2) 0.0313(10) Uani 1 1 d . . . . .
C9 C 0.5401(4) 0.9613(4) 0.3848(2) 0.0327(11) Uani 1 1 d . . . . .
H9A H 0.5582 0.9618 0.3384 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.6051 0.9862 0.3984 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.4744 1.0045 0.4015 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.3086(4) 0.7637(3) 0.2859(2) 0.0236(9) Uani 1 1 d . . . . .
C11 C 0.2282(4) 0.7969(4) 0.2544(2) 0.0288(10) Uani 1 1 d . . . . .
H11 H 0.2494 0.8436 0.2201 0.035 Uiso 1 1 calc R . . . .
C12 C 0.1181(4) 0.7614(4) 0.2734(3) 0.0355(11) Uani 1 1 d . . . . .
H12 H 0.0641 0.7836 0.2518 0.043 Uiso 1 1 calc R . . . .
C13 C 0.0860(4) 0.6942(5) 0.3234(3) 0.0417(13) Uani 1 1 d . . . . .
H13 H 0.0107 0.6694 0.3357 0.050 Uiso 1 1 calc R . . . .
C14 C 0.1643(4) 0.6632(4) 0.3553(3) 0.0406(13) Uani 1 1 d . . . . .
H14 H 0.1421 0.6175 0.3900 0.049 Uiso 1 1 calc R . . . .
C15 C 0.2755(4) 0.6984(4) 0.3369(2) 0.0310(10) Uani 1 1 d . . . . .
H15 H 0.3285 0.6774 0.3595 0.037 Uiso 1 1 calc R . . . .
C16 C 0.4175(4) 0.9479(3) 0.2717(2) 0.0247(9) Uani 1 1 d . . . . .
C17 C 0.4861(4) 1.0219(4) 0.2355(2) 0.0280(10) Uani 1 1 d . . . . .
H17 H 0.5470 1.0033 0.2008 0.034 Uiso 1 1 calc R . . . .
C18 C 0.4667(4) 1.1217(4) 0.2495(3) 0.0337(11) Uani 1 1 d . . . . .
H18 H 0.5141 1.1713 0.2244 0.040 Uiso 1 1 calc R . . . .
C19 C 0.3789(4) 1.1501(4) 0.2997(3) 0.0364(12) Uani 1 1 d . . . . .
H19 H 0.3656 1.2191 0.3091 0.044 Uiso 1 1 calc R . . . .
C20 C 0.3095(4) 1.0774(4) 0.3366(3) 0.0383(12) Uani 1 1 d . . . . .
H20 H 0.2495 1.0966 0.3716 0.046 Uiso 1 1 calc R . . . .
C21 C 0.3283(4) 0.9772(4) 0.3221(2) 0.0300(10) Uani 1 1 d . . . . .
H21 H 0.2800 0.9278 0.3468 0.036 Uiso 1 1 calc R . . . .
C22 C 0.7477(4) 0.4923(3) 0.2181(2) 0.0236(9) Uani 1 1 d . . . . .
C23 C 0.8652(4) 0.5113(4) 0.2062(2) 0.0293(10) Uani 1 1 d . . . . .
C24 C 0.9191(4) 0.6013(4) 0.1695(3) 0.0355(11) Uani 1 1 d . . . . .
H24A H 0.8793 0.6187 0.1373 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.9986 0.5866 0.1488 0.053 Uiso 1 1 calc GR . . . .
H24C H 0.9150 0.6577 0.1983 0.053 Uiso 1 1 calc GR . . . .
C25 C 0.9342(4) 0.4437(4) 0.2283(3) 0.0371(12) Uani 1 1 d . . . . .
H25 H 1.0129 0.4572 0.2200 0.045 Uiso 1 1 calc R . . . .
C26 C 0.8915(5) 0.3582(4) 0.2616(3) 0.0412(13) Uani 1 1 d . . . . .
C27 C 0.9676(6) 0.2882(5) 0.2869(4) 0.0605(19) Uani 1 1 d . . . . .
H27A H 1.0150 0.2499 0.2519 0.091 Uiso 1 1 calc GR . . . .
H27B H 0.9211 0.2420 0.3182 0.091 Uiso 1 1 calc GR . . . .
H27C H 1.0161 0.3275 0.3070 0.091 Uiso 1 1 calc GR . . . .
C28 C 0.7774(5) 0.3390(4) 0.2713(2) 0.0361(11) Uani 1 1 d . . . . .
H28 H 0.7476 0.2787 0.2927 0.043 Uiso 1 1 calc R . . . .
C29 C 0.7035(4) 0.4041(4) 0.2513(2) 0.0296(10) Uani 1 1 d . . . . .
C30 C 0.5799(5) 0.3771(4) 0.2664(3) 0.0354(11) Uani 1 1 d . . . . .
H30A H 0.5342 0.4383 0.2744 0.053 Uiso 1 1 calc GR . . . .
H30B H 0.5606 0.3335 0.3042 0.053 Uiso 1 1 calc GR . . . .
H30C H 0.5644 0.3418 0.2305 0.053 Uiso 1 1 calc GR . . . .
C31 C 0.4781(4) 0.4977(3) 0.1684(2) 0.0249(9) Uani 1 1 d . . . . .
C32 C 0.4760(4) 0.4053(3) 0.1395(2) 0.0273(9) Uani 1 1 d . . . . .
H32 H 0.5396 0.3850 0.1070 0.033 Uiso 1 1 calc R . . . .
C33 C 0.3826(5) 0.3429(4) 0.1576(3) 0.0345(11) Uani 1 1 d . . . . .
H33 H 0.3828 0.2801 0.1376 0.041 Uiso 1 1 calc R . . . .
C34 C 0.2898(5) 0.3715(4) 0.2043(3) 0.0423(13) Uani 1 1 d . . . . .
H34 H 0.2262 0.3282 0.2171 0.051 Uiso 1 1 calc R . . . .
C35 C 0.2892(5) 0.4633(4) 0.2327(3) 0.0460(15) Uani 1 1 d . . . . .
H35 H 0.2242 0.4838 0.2643 0.055 Uiso 1 1 calc R . . . .
C36 C 0.3829(4) 0.5258(4) 0.2155(3) 0.0354(12) Uani 1 1 d . . . . .
H36 H 0.3822 0.5883 0.2360 0.042 Uiso 1 1 calc R . . . .
C37 C 0.6789(4) 0.5250(3) 0.0738(2) 0.0238(9) Uani 1 1 d . . . . .
C38 C 0.7818(4) 0.4751(3) 0.0669(2) 0.0281(10) Uani 1 1 d . . . . .
H38 H 0.8142 0.4694 0.1019 0.034 Uiso 1 1 calc R . . . .
C39 C 0.8374(4) 0.4336(4) 0.0088(2) 0.0321(11) Uani 1 1 d . . . . .
H39 H 0.9080 0.4007 0.0042 0.038 Uiso 1 1 calc R . . . .
C40 C 0.7907(4) 0.4403(4) -0.0415(2) 0.0309(10) Uani 1 1 d . . . . .
H40 H 0.8286 0.4120 -0.0810 0.037 Uiso 1 1 calc R . . . .
C41 C 0.6876(4) 0.4885(4) -0.0348(2) 0.0300(10) Uani 1 1 d . . . . .
H41 H 0.6551 0.4928 -0.0698 0.036 Uiso 1 1 calc R . . . .
C42 C 0.6320(4) 0.5300(3) 0.0220(2) 0.0271(10) Uani 1 1 d . . . . .
H42 H 0.5612 0.5624 0.0260 0.033 Uiso 1 1 calc R . . . .
C43 C 0.9079(4) 0.8976(3) 0.1715(2) 0.0230(9) Uani 1 1 d . . . . .
C44 C 0.8942(4) 0.9633(3) 0.2224(2) 0.0259(9) Uani 1 1 d . . . . .
C45 C 0.7820(4) 0.9745(4) 0.2711(2) 0.0350(11) Uani 1 1 d . . . . .
H45A H 0.7201 0.9661 0.2507 0.052 Uiso 1 1 calc GR . . . .
H45B H 0.7774 1.0413 0.2898 0.052 Uiso 1 1 calc GR . . . .
H45C H 0.7757 0.9234 0.3045 0.052 Uiso 1 1 calc GR . . . .
C46 C 0.9858(4) 1.0178(4) 0.2306(2) 0.0324(11) Uani 1 1 d . . . . .
H46 H 0.9747 1.0624 0.2652 0.039 Uiso 1 1 calc R . . . .
C47 C 1.0922(4) 1.0090(4) 0.1902(3) 0.0312(10) Uani 1 1 d . . . . .
C48 C 1.1878(4) 1.0751(5) 0.1964(3) 0.0447(14) Uani 1 1 d . . . . .
H48A H 1.2027 1.1261 0.1625 0.067 Uiso 1 1 calc GR . . . .
H48B H 1.2559 1.0345 0.1930 0.067 Uiso 1 1 calc GR . . . .
H48C H 1.1672 1.1080 0.2376 0.067 Uiso 1 1 calc GR . . . .
C49 C 1.1072(4) 0.9376(3) 0.1428(2) 0.0263(9) Uani 1 1 d . . . . .
H49 H 1.1809 0.9275 0.1160 0.032 Uiso 1 1 calc R . . . .
C50 C 1.0182(4) 0.8805(3) 0.1332(2) 0.0235(9) Uani 1 1 d . . . . .
C51 C 1.0486(4) 0.8015(4) 0.0831(2) 0.0275(10) Uani 1 1 d . . . . .
H51A H 0.9826 0.7588 0.0853 0.041 Uiso 1 1 calc GR . . . .
H51B H 1.1109 0.7605 0.0902 0.041 Uiso 1 1 calc GR . . . .
H51C H 1.0721 0.8338 0.0412 0.041 Uiso 1 1 calc GR . . . .
C52 C 0.8299(3) 0.8292(3) 0.0300(2) 0.0219(9) Uani 1 1 d . . . . .
C53 C 0.8986(4) 0.8991(4) -0.0093(2) 0.0273(9) Uani 1 1 d . . . . .
H53 H 0.8954 0.9676 0.0025 0.033 Uiso 1 1 calc R . . . .
C54 C 0.9720(4) 0.8695(4) -0.0660(2) 0.0326(11) Uani 1 1 d . . . . .
H54 H 1.0195 0.9177 -0.0924 0.039 Uiso 1 1 calc R . . . .
C55 C 0.9764(4) 0.7704(4) -0.0841(2) 0.0336(11) Uani 1 1 d . . . . .
H55 H 1.0261 0.7506 -0.1231 0.040 Uiso 1 1 calc R . . . .
C56 C 0.9081(4) 0.7000(4) -0.0451(3) 0.0327(11) Uani 1 1 d . . . . .
H56 H 0.9105 0.6317 -0.0573 0.039 Uiso 1 1 calc R . . . .
C57 C 0.8361(4) 0.7299(4) 0.0120(2) 0.0262(9) Uani 1 1 d . . . . .
H57 H 0.7903 0.6814 0.0390 0.031 Uiso 1 1 calc R . . . .
C58 C 0.7179(4) 0.9972(3) 0.0922(2) 0.0237(9) Uani 1 1 d . . . . .
C59 C 0.7424(4) 1.0740(3) 0.1291(2) 0.0271(9) Uani 1 1 d . . . . .
H59 H 0.7708 1.0589 0.1647 0.033 Uiso 1 1 calc R . . . .
C60 C 0.7246(4) 1.1734(4) 0.1133(3) 0.0341(11) Uani 1 1 d . . . . .
H60 H 0.7420 1.2259 0.1381 0.041 Uiso 1 1 calc R . . . .
C61 C 0.6827(4) 1.1962(4) 0.0627(3) 0.0358(12) Uani 1 1 d . . . . .
H61 H 0.6702 1.2642 0.0528 0.043 Uiso 1 1 calc R . . . .
C62 C 0.6584(4) 1.1199(4) 0.0255(3) 0.0345(11) Uani 1 1 d . . . . .
H62 H 0.6309 1.1356 -0.0104 0.041 Uiso 1 1 calc R . . . .
C63 C 0.6747(4) 1.0205(4) 0.0409(2) 0.0287(10) Uani 1 1 d . . . . .
H63 H 0.6560 0.9682 0.0163 0.034 Uiso 1 1 calc R . . . .
C64 C 0.3912(4) 0.7154(4) 0.1350(2) 0.0301(10) Uani 1 1 d . . . . .
C65 C 0.5767(4) 0.7575(4) 0.0423(2) 0.0272(10) Uani 1 1 d . . . . .
C66 C 0.4712(4) 0.8997(4) 0.1195(2) 0.0252(9) Uani 1 1 d . . . . .
C78 C 0.1660(13) 0.2971(11) 0.4706(6) 0.073(2) Uani 0.561(6) 1 d D U P A 1
H78 H 0.1320 0.2325 0.4757 0.087 Uiso 0.561(6) 1 calc R . P A 1
C77 C 0.2030(14) 0.3406(13) 0.4110(8) 0.072(2) Uani 0.561(6) 1 d D U P A 1
H77 H 0.1949 0.3055 0.3749 0.086 Uiso 0.561(6) 1 calc R . P A 1
C79 C 0.1794(13) 0.3495(10) 0.5232(7) 0.071(2) Uani 0.561(6) 1 d D U P A 1
H79 H 0.1586 0.3177 0.5637 0.085 Uiso 0.561(6) 1 calc R . P A 1
C80 C 0.2253(14) 0.5040(12) 0.5754(7) 0.069(3) Uani 0.561(6) 1 d . U P A 1
H80A H 0.1490 0.5074 0.6040 0.104 Uiso 0.561(6) 1 calc GR . P A 1
H80B H 0.2528 0.5719 0.5627 0.104 Uiso 0.561(6) 1 calc GR . P A 1
H80C H 0.2762 0.4707 0.5972 0.104 Uiso 0.561(6) 1 calc GR . P A 1
C74A C 0.1517(16) 0.4615(15) 0.5291(9) 0.073(2) Uani 0.439(6) 1 d D U P A 2
C75A C 0.2421(17) 0.3965(16) 0.5065(9) 0.074(2) Uani 0.439(6) 1 d D U P A 2
H75A H 0.3002 0.3907 0.5280 0.089 Uiso 0.439(6) 1 calc R . P A 2
C76A C 0.2479(17) 0.3395(15) 0.4524(9) 0.076(2) Uani 0.439(6) 1 d D U P A 2
H76A H 0.3108 0.2965 0.4372 0.092 Uiso 0.439(6) 1 calc R . P A 2
C77A C 0.1625(16) 0.3448(18) 0.4203(11) 0.075(3) Uani 0.439(6) 1 d D U P A 2
H77A H 0.1652 0.3065 0.3836 0.090 Uiso 0.439(6) 1 calc R . P A 2
C78A C 0.0745(16) 0.4090(14) 0.4454(9) 0.074(3) Uani 0.439(6) 1 d D U P A 2
H78A H 0.0149 0.4146 0.4251 0.089 Uiso 0.439(6) 1 calc R . P A 2
C79A C 0.0682(15) 0.4653(14) 0.4982(8) 0.070(3) Uani 0.439(6) 1 d D U P A 2
H79A H 0.0046 0.5076 0.5136 0.084 Uiso 0.439(6) 1 calc R . P A 2
C80A C 0.142(2) 0.5237(18) 0.5847(11) 0.087(5) Uani 0.439(6) 1 d . U P A 2
H80D H 0.1645 0.4846 0.6177 0.130 Uiso 0.439(6) 1 calc GR . P A 2
H80E H 0.0638 0.5462 0.6006 0.130 Uiso 0.439(6) 1 calc GR . P A 2
H80F H 0.1921 0.5821 0.5730 0.130 Uiso 0.439(6) 1 calc GR . P A 2
C76 C 0.2509(13) 0.4335(10) 0.4037(7) 0.072(2) Uani 0.561(6) 1 d D U P A 1
H76 H 0.2800 0.4627 0.3629 0.086 Uiso 0.561(6) 1 calc R . P A 1
C67 C 0.8650(6) 1.0953(6) 0.4686(4) 0.0663(17) Uani 1 1 d D U . . .
C68 C 0.9673(7) 1.0750(7) 0.4261(4) 0.0731(19) Uani 1 1 d D U . . .
H68 H 1.0236 1.1258 0.4165 0.088 Uiso 1 1 calc R . . . .
C69 C 0.9900(7) 0.9848(7) 0.3976(4) 0.081(2) Uani 1 1 d D U . . .
H69 H 1.0621 0.9728 0.3694 0.097 Uiso 1 1 calc R . . . .
C70 C 0.9106(7) 0.9122(7) 0.4092(5) 0.085(2) Uani 1 1 d D U . . .
H70 H 0.9260 0.8495 0.3886 0.102 Uiso 1 1 calc R . . . .
C71 C 0.8066(7) 0.9294(7) 0.4511(5) 0.084(2) Uani 1 1 d D U . . .
H71 H 0.7500 0.8788 0.4589 0.101 Uiso 1 1 calc R . . . .
C72 C 0.7847(7) 1.0198(6) 0.4816(4) 0.0711(18) Uani 1 1 d D U . . .
H72 H 0.7143 1.0303 0.5117 0.085 Uiso 1 1 calc R . . . .
C73 C 0.8431(10) 1.1929(8) 0.4996(6) 0.112(4) Uani 1 1 d . U . . .
H73A H 0.8558 1.1880 0.5420 0.168 Uiso 1 1 calc GR . . . .
H73B H 0.7646 1.2128 0.5031 0.168 Uiso 1 1 calc GR . . . .
H73C H 0.8944 1.2432 0.4744 0.168 Uiso 1 1 calc GR . . . .
C74 C 0.2219(14) 0.4461(11) 0.5182(7) 0.066(2) Uani 0.561(6) 1 d D U P A 1
C75 C 0.2559(13) 0.4839(11) 0.4579(6) 0.068(2) Uani 0.561(6) 1 d D U P A 1
H75 H 0.2854 0.5501 0.4527 0.082 Uiso 0.561(6) 1 calc R . P A 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Mo1 3.1682(4) . ?
U1 Cl1 2.5535(15) . ?
U1 P1 3.0851(10) . ?
U1 P2 3.1241(11) . ?
U1 P3 3.0925(11) . ?
U1 N1 2.278(3) . ?
U1 N2 2.290(4) . ?
U1 N3 2.283(3) . ?
Mo1 P1 2.6354(11) . ?
Mo1 P2 2.6398(11) . ?
Mo1 P3 2.6068(11) . ?
Mo1 C64 1.997(5) . ?
Mo1 C65 2.001(5) . ?
Mo1 C66 1.997(5) . ?
P1 N1 1.683(4) . ?
P1 C10 1.843(4) . ?
P1 C16 1.845(5) . ?
P2 N2 1.681(4) . ?
P2 C31 1.851(5) . ?
P2 C37 1.835(4) . ?
P3 N3 1.676(4) . ?
P3 C52 1.851(4) . ?
P3 C58 1.855(4) . ?
O1 C64 1.136(6) . ?
O2 C65 1.139(6) . ?
O3 C66 1.137(6) . ?
N1 C1 1.425(6) . ?
N2 C22 1.436(6) . ?
N3 C43 1.451(6) . ?
C1 C2 1.408(7) . ?
C1 C8 1.406(7) . ?
C2 C3 1.504(7) . ?
C2 C4 1.386(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.385(9) . ?
C5 C6 1.504(9) . ?
C5 C7 1.373(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.394(7) . ?
C8 C9 1.506(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.406(7) . ?
C10 C15 1.381(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(7) . ?
C16 C21 1.394(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.415(7) . ?
C22 C29 1.407(7) . ?
C23 C24 1.492(7) . ?
C23 C25 1.398(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.373(8) . ?
C26 C27 1.514(8) . ?
C26 C28 1.381(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.397(7) . ?
C29 C30 1.506(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.395(6) . ?
C31 C36 1.395(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(6) . ?
C37 C42 1.397(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.366(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.374(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.401(7) . ?
C43 C50 1.411(6) . ?
C44 C45 1.512(6) . ?
C44 C46 1.390(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.376(7) . ?
C47 C48 1.502(7) . ?
C47 C49 1.394(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.391(6) . ?
C50 C51 1.505(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.388(6) . ?
C52 C57 1.383(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.392(7) . ?
C58 C63 1.388(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.397(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.365(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(7) . ?
C63 H63 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.383(16) . ?
C78 C79 1.399(15) . ?
C77 H77 0.9500 . ?
C77 C76 1.362(16) . ?
C79 H79 0.9500 . ?
C79 C74 1.384(15) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C74 1.49(2) . ?
C74A C75A 1.394(17) . ?
C74A C79A 1.364(17) . ?
C74A C80A 1.46(3) . ?
C75A H75A 0.9500 . ?
C75A C76A 1.400(17) . ?
C76A H76A 0.9500 . ?
C76A C77A 1.403(17) . ?
C77A H77A 0.9500 . ?
C77A C78A 1.376(17) . ?
C78A H78A 0.9500 . ?
C78A C79A 1.371(16) . ?
C79A H79A 0.9500 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C76 H76 0.9500 . ?
C76 C75 1.385(14) . ?
C67 C68 1.378(9) . ?
C67 C72 1.384(10) . ?
C67 C73 1.469(12) . ?
C68 H68 0.9500 . ?
C68 C69 1.358(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.348(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.382(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.378(10) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.364(15) . ?
C75 H75 0.9500 . ?

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
Cl1 U1 Mo1 171.79(4) . . ?
Cl1 U1 P1 122.06(4) . . ?
Cl1 U1 P2 134.93(4) . . ?
Cl1 U1 P3 133.69(4) . . ?
P1 U1 Mo1 49.83(2) . . ?
P1 U1 P2 81.38(3) . . ?
P1 U1 P3 83.94(3) . . ?
P2 U1 Mo1 49.60(2) . . ?
P3 U1 Mo1 49.19(2) . . ?
P3 U1 P2 81.93(3) . . ?
N1 U1 Mo1 81.85(10) . . ?
N1 U1 Cl1 90.19(10) . . ?
N1 U1 P1 32.33(10) . . ?
N1 U1 P2 101.29(10) . . ?
N1 U1 P3 111.73(10) . . ?
N1 U1 N2 109.67(13) . . ?
N1 U1 N3 122.51(13) . . ?
N2 U1 Mo1 81.24(10) . . ?
N2 U1 Cl1 103.47(11) . . ?
N2 U1 P1 103.81(10) . . ?
N2 U1 P2 31.65(10) . . ?
N2 U1 P3 106.19(10) . . ?
N3 U1 Mo1 81.12(9) . . ?
N3 U1 Cl1 101.69(10) . . ?
N3 U1 P1 106.04(9) . . ?
N3 U1 P2 107.84(10) . . ?
N3 U1 P3 32.06(10) . . ?
N3 U1 N2 121.17(14) . . ?
P1 Mo1 U1 63.45(2) . . ?
P1 Mo1 P2 100.25(4) . . ?
P2 Mo1 U1 64.33(3) . . ?
P3 Mo1 U1 63.89(2) . . ?
P3 Mo1 P1 104.02(3) . . ?
P3 Mo1 P2 101.94(3) . . ?
C64 Mo1 U1 131.58(16) . . ?
C64 Mo1 P1 87.59(14) . . ?
C64 Mo1 P2 85.92(15) . . ?
C64 Mo1 P3 164.37(16) . . ?
C64 Mo1 C65 84.0(2) . . ?
C64 Mo1 C66 82.54(19) . . ?
C65 Mo1 U1 130.43(13) . . ?
C65 Mo1 P1 165.62(13) . . ?
C65 Mo1 P2 90.79(14) . . ?
C65 Mo1 P3 82.41(14) . . ?
C66 Mo1 U1 127.58(13) . . ?
C66 Mo1 P1 84.11(13) . . ?
C66 Mo1 P2 167.49(13) . . ?
C66 Mo1 P3 88.21(13) . . ?
C66 Mo1 C65 83.25(19) . . ?
Mo1 P1 U1 66.72(2) . . ?
N1 P1 U1 46.39(12) . . ?
N1 P1 Mo1 112.57(12) . . ?
N1 P1 C10 110.7(2) . . ?
N1 P1 C16 108.0(2) . . ?
C10 P1 U1 136.60(15) . . ?
C10 P1 Mo1 111.96(15) . . ?
C10 P1 C16 97.6(2) . . ?
C16 P1 U1 123.04(14) . . ?
C16 P1 Mo1 115.04(15) . . ?
Mo1 P2 U1 66.07(2) . . ?
N2 P2 U1 45.66(12) . . ?
N2 P2 Mo1 111.70(13) . . ?
N2 P2 C31 111.5(2) . . ?
N2 P2 C37 108.2(2) . . ?
C31 P2 U1 131.64(15) . . ?
C31 P2 Mo1 111.93(15) . . ?
C37 P2 U1 127.44(15) . . ?
C37 P2 Mo1 114.39(15) . . ?
C37 P2 C31 98.4(2) . . ?
Mo1 P3 U1 66.92(2) . . ?
N3 P3 U1 46.29(12) . . ?
N3 P3 Mo1 112.98(13) . . ?
N3 P3 C52 108.95(19) . . ?
N3 P3 C58 111.6(2) . . ?
C52 P3 U1 125.69(14) . . ?
C52 P3 Mo1 113.99(15) . . ?
C52 P3 C58 98.2(2) . . ?
C58 P3 U1 134.03(15) . . ?
C58 P3 Mo1 110.23(14) . . ?
P1 N1 U1 101.28(17) . . ?
C1 N1 U1 127.1(3) . . ?
C1 N1 P1 131.6(3) . . ?
P2 N2 U1 102.69(18) . . ?
C22 N2 U1 120.8(3) . . ?
C22 N2 P2 135.4(3) . . ?
P3 N3 U1 101.64(17) . . ?
C43 N3 U1 128.3(3) . . ?
C43 N3 P3 129.7(3) . . ?
C2 C1 N1 117.8(4) . . ?
C8 C1 N1 124.0(4) . . ?
C8 C1 C2 118.0(4) . . ?
C1 C2 C3 121.6(5) . . ?
C4 C2 C1 120.1(5) . . ?
C4 C2 C3 118.2(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 118.9 . . ?
C5 C4 C2 122.2(6) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 120.6(6) . . ?
C7 C5 C4 117.3(6) . . ?
C7 C5 C6 122.1(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 118.6 . . ?
C5 C7 C8 122.9(5) . . ?
C8 C7 H7 118.6 . . ?
C1 C8 C9 124.3(4) . . ?
C7 C8 C1 119.4(5) . . ?
C7 C8 C9 116.1(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 116.4(4) . . ?
C15 C10 P1 124.3(4) . . ?
C15 C10 C11 119.3(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(5) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 120.0(5) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 P1 119.8(3) . . ?
C21 C16 P1 121.4(4) . . ?
C21 C16 C17 118.6(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
C23 C22 N2 116.3(4) . . ?
C29 C22 N2 124.7(4) . . ?
C29 C22 C23 118.7(4) . . ?
C22 C23 C24 121.9(4) . . ?
C25 C23 C22 119.8(5) . . ?
C25 C23 C24 118.3(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25 119.0 . . ?
C26 C25 C23 121.9(5) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C27 120.7(6) . . ?
C25 C26 C28 117.7(5) . . ?
C28 C26 C27 121.6(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28 118.4 . . ?
C26 C28 C29 123.2(5) . . ?
C29 C28 H28 118.4 . . ?
C22 C29 C30 122.8(5) . . ?
C28 C29 C22 118.6(5) . . ?
C28 C29 C30 118.6(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P2 123.2(4) . . ?
C36 C31 P2 118.7(3) . . ?
C36 C31 C32 118.1(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(5) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(5) . . ?
C35 C36 H36 119.8 . . ?
C38 C37 P2 122.8(4) . . ?
C38 C37 C42 118.6(4) . . ?
C42 C37 P2 118.6(3) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(5) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(4) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.7(5) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C44 C43 N3 118.0(4) . . ?
C44 C43 C50 118.4(4) . . ?
C50 C43 N3 123.5(4) . . ?
C43 C44 C45 121.8(4) . . ?
C46 C44 C43 120.2(4) . . ?
C46 C44 C45 117.9(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46 119.0 . . ?
C47 C46 C44 122.0(5) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C48 121.2(5) . . ?
C46 C47 C49 117.4(4) . . ?
C49 C47 C48 121.4(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49 118.8 . . ?
C50 C49 C47 122.5(4) . . ?
C50 C49 H49 118.8 . . ?
C43 C50 C51 124.5(4) . . ?
C49 C50 C43 119.0(4) . . ?
C49 C50 C51 116.4(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 P3 122.3(3) . . ?
C57 C52 P3 118.6(3) . . ?
C57 C52 C53 118.9(4) . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(4) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(5) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.8(4) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.5(5) . . ?
C57 C56 H56 120.3 . . ?
C52 C57 C56 121.1(4) . . ?
C52 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C59 C58 P3 123.6(4) . . ?
C63 C58 P3 116.8(3) . . ?
C63 C58 C59 119.6(4) . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.3(5) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(5) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.9(5) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.8(5) . . ?
C63 C62 H62 120.1 . . ?
C58 C63 C62 120.4(5) . . ?
C58 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
O1 C64 Mo1 171.5(5) . . ?
O2 C65 Mo1 171.9(4) . . ?
O3 C66 Mo1 171.5(4) . . ?
C77 C78 H78 120.5 . . ?
C77 C78 C79 119.1(15) . . ?
C79 C78 H78 120.5 . . ?
C78 C77 H77 119.8 . . ?
C76 C77 C78 120.4(16) . . ?
C76 C77 H77 119.8 . . ?
C78 C79 H79 118.9 . . ?
C74 C79 C78 122.2(14) . . ?
C74 C79 H79 118.9 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C74 C80 H80A 109.5 . . ?
C74 C80 H80B 109.5 . . ?
C74 C80 H80C 109.5 . . ?
C75A C74A C80A 122.8(18) . . ?
C79A C74A C75A 118.0(18) . . ?
C79A C74A C80A 119.2(18) . . ?
C74A C75A H75A 119.8 . . ?
C74A C75A C76A 120.4(19) . . ?
C76A C75A H75A 119.8 . . ?
C75A C76A H76A 119.4 . . ?
C75A C76A C77A 121(2) . . ?
C77A C76A H76A 119.4 . . ?
C76A C77A H77A 122.2 . . ?
C78A C77A C76A 116(2) . . ?
C78A C77A H77A 122.2 . . ?
C77A C78A H78A 118.2 . . ?
C79A C78A C77A 124(2) . . ?
C79A C78A H78A 118.2 . . ?
C74A C79A C78A 121.0(18) . . ?
C74A C79A H79A 119.5 . . ?
C78A C79A H79A 119.5 . . ?
C74A C80A H80D 109.5 . . ?
C74A C80A H80E 109.5 . . ?
C74A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C77 C76 H76 121.1 . . ?
C77 C76 C75 117.8(15) . . ?
C75 C76 H76 121.1 . . ?
C68 C67 C72 117.6(8) . . ?
C68 C67 C73 121.1(9) . . ?
C72 C67 C73 121.3(8) . . ?
C67 C68 H68 118.9 . . ?
C69 C68 C67 122.1(9) . . ?
C69 C68 H68 118.9 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(8) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.7(8) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.2(9) . . ?
C72 C71 H71 119.9 . . ?
C67 C72 H72 119.9 . . ?
C71 C72 C67 120.2(8) . . ?
C71 C72 H72 119.9 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79 C74 C80 121.3(13) . . ?
C75 C74 C79 115.1(14) . . ?
C75 C74 C80 123.6(13) . . ?
C76 C75 H75 117.4 . . ?
C74 C75 C76 125.3(14) . . ?
C74 C75 H75 117.4 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 P1 N1 C1 -178.4(5) . . . . ?
U1 P1 C10 C11 -138.5(3) . . . . ?
U1 P1 C10 C15 43.1(5) . . . . ?
U1 P1 C16 C17 42.3(4) . . . . ?
U1 P1 C16 C21 -132.5(3) . . . . ?
U1 P2 N2 C22 -167.4(5) . . . . ?
U1 P2 C31 C32 -147.3(3) . . . . ?
U1 P2 C31 C36 31.3(5) . . . . ?
U1 P2 C37 C38 51.3(4) . . . . ?
U1 P2 C37 C42 -129.4(3) . . . . ?
U1 P3 N3 C43 -173.5(5) . . . . ?
U1 P3 C52 C53 -139.8(3) . . . . ?
U1 P3 C52 C57 36.2(4) . . . . ?
U1 P3 C58 C59 38.9(5) . . . . ?
U1 P3 C58 C63 -139.7(3) . . . . ?
U1 N1 C1 C2 -68.9(5) . . . . ?
U1 N1 C1 C8 105.0(5) . . . . ?
U1 N2 C22 C23 -49.3(5) . . . . ?
U1 N2 C22 C29 124.3(4) . . . . ?
U1 N3 C43 C44 -63.2(5) . . . . ?
U1 N3 C43 C50 112.6(4) . . . . ?
Mo1 P1 N1 U1 9.27(18) . . . . ?
Mo1 P1 N1 C1 -169.1(4) . . . . ?
Mo1 P1 C10 C11 -59.7(4) . . . . ?
Mo1 P1 C10 C15 121.9(4) . . . . ?
Mo1 P1 C16 C17 -35.2(4) . . . . ?
Mo1 P1 C16 C21 150.0(4) . . . . ?
Mo1 P2 N2 U1 -1.77(18) . . . . ?
Mo1 P2 N2 C22 -169.1(4) . . . . ?
Mo1 P2 C31 C32 135.8(4) . . . . ?
Mo1 P2 C31 C36 -45.6(5) . . . . ?
Mo1 P2 C37 C38 129.0(4) . . . . ?
Mo1 P2 C37 C42 -51.8(4) . . . . ?
Mo1 P3 N3 U1 6.08(18) . . . . ?
Mo1 P3 N3 C43 -167.5(3) . . . . ?
Mo1 P3 C52 C53 142.3(3) . . . . ?
Mo1 P3 C52 C57 -41.7(4) . . . . ?
Mo1 P3 C58 C59 115.9(4) . . . . ?
Mo1 P3 C58 C63 -62.7(4) . . . . ?
P1 N1 C1 C2 109.1(5) . . . . ?
P1 N1 C1 C8 -77.0(6) . . . . ?
P1 C10 C11 C12 179.4(4) . . . . ?
P1 C10 C15 C14 -179.3(4) . . . . ?
P1 C16 C17 C18 -174.6(4) . . . . ?
P1 C16 C21 C20 173.9(4) . . . . ?
P2 N2 C22 C23 116.3(5) . . . . ?
P2 N2 C22 C29 -70.0(6) . . . . ?
P2 C31 C32 C33 177.9(4) . . . . ?
P2 C31 C36 C35 -178.8(5) . . . . ?
P2 C37 C38 C39 -179.2(4) . . . . ?
P2 C37 C42 C41 179.4(4) . . . . ?
P3 N3 C43 C44 108.8(5) . . . . ?
P3 N3 C43 C50 -75.5(5) . . . . ?
P3 C52 C53 C54 176.1(4) . . . . ?
P3 C52 C57 C56 -177.2(4) . . . . ?
P3 C58 C59 C60 -179.6(4) . . . . ?
P3 C58 C63 C62 -179.7(4) . . . . ?
N1 P1 C10 C11 173.8(3) . . . . ?
N1 P1 C10 C15 -4.6(5) . . . . ?
N1 P1 C16 C17 91.5(4) . . . . ?
N1 P1 C16 C21 -83.3(4) . . . . ?
N1 C1 C2 C3 2.1(7) . . . . ?
N1 C1 C2 C4 179.5(5) . . . . ?
N1 C1 C8 C7 -178.2(5) . . . . ?
N1 C1 C8 C9 -3.2(7) . . . . ?
N2 P2 C31 C32 -98.2(4) . . . . ?
N2 P2 C31 C36 80.4(4) . . . . ?
N2 P2 C37 C38 3.8(4) . . . . ?
N2 P2 C37 C42 -177.0(3) . . . . ?
N2 C22 C23 C24 -8.1(7) . . . . ?
N2 C22 C23 C25 173.0(4) . . . . ?
N2 C22 C29 C28 -173.2(4) . . . . ?
N2 C22 C29 C30 6.4(7) . . . . ?
N3 P3 C52 C53 -90.5(4) . . . . ?
N3 P3 C52 C57 85.4(4) . . . . ?
N3 P3 C58 C59 -10.5(4) . . . . ?
N3 P3 C58 C63 170.9(3) . . . . ?
N3 C43 C44 C45 4.9(7) . . . . ?
N3 C43 C44 C46 -177.4(4) . . . . ?
N3 C43 C50 C49 177.0(4) . . . . ?
N3 C43 C50 C51 -5.0(7) . . . . ?
C1 C2 C4 C5 -2.5(11) . . . . ?
C2 C1 C8 C7 -4.4(7) . . . . ?
C2 C1 C8 C9 170.7(5) . . . . ?
C2 C4 C5 C6 179.6(9) . . . . ?
C2 C4 C5 C7 -1.2(12) . . . . ?
C3 C2 C4 C5 174.9(7) . . . . ?
C4 C5 C7 C8 2.2(11) . . . . ?
C5 C7 C8 C1 0.7(9) . . . . ?
C5 C7 C8 C9 -174.8(6) . . . . ?
C6 C5 C7 C8 -178.7(9) . . . . ?
C8 C1 C2 C3 -172.1(5) . . . . ?
C8 C1 C2 C4 5.3(8) . . . . ?
C10 P1 N1 U1 135.44(17) . . . . ?
C10 P1 N1 C1 -42.9(5) . . . . ?
C10 P1 C16 C17 -153.8(4) . . . . ?
C10 P1 C16 C21 31.5(4) . . . . ?
C10 C11 C12 C13 0.5(8) . . . . ?
C11 C10 C15 C14 2.3(7) . . . . ?
C11 C12 C13 C14 0.9(9) . . . . ?
C12 C13 C14 C15 -0.7(9) . . . . ?
C13 C14 C15 C10 -0.9(8) . . . . ?
C15 C10 C11 C12 -2.1(7) . . . . ?
C16 P1 N1 U1 -118.82(18) . . . . ?
C16 P1 N1 C1 62.8(5) . . . . ?
C16 P1 C10 C11 61.3(4) . . . . ?
C16 P1 C10 C15 -117.2(4) . . . . ?
C16 C17 C18 C19 0.1(8) . . . . ?
C17 C16 C21 C20 -1.0(8) . . . . ?
C17 C18 C19 C20 0.2(8) . . . . ?
C18 C19 C20 C21 -0.8(9) . . . . ?
C19 C20 C21 C16 1.3(8) . . . . ?
C21 C16 C17 C18 0.3(7) . . . . ?
C22 C23 C25 C26 0.0(8) . . . . ?
C23 C22 C29 C28 0.3(7) . . . . ?
C23 C22 C29 C30 179.9(5) . . . . ?
C23 C25 C26 C27 -177.8(6) . . . . ?
C23 C25 C26 C28 1.8(9) . . . . ?
C24 C23 C25 C26 -178.9(5) . . . . ?
C25 C26 C28 C29 -2.6(9) . . . . ?
C26 C28 C29 C22 1.6(8) . . . . ?
C26 C28 C29 C30 -178.0(5) . . . . ?
C27 C26 C28 C29 176.9(6) . . . . ?
C29 C22 C23 C24 177.8(5) . . . . ?
C29 C22 C23 C25 -1.1(7) . . . . ?
C31 P2 N2 U1 -127.85(18) . . . . ?
C31 P2 N2 C22 64.8(5) . . . . ?
C31 P2 C37 C38 -112.2(4) . . . . ?
C31 P2 C37 C42 67.0(4) . . . . ?
C31 C32 C33 C34 0.3(8) . . . . ?
C32 C31 C36 C35 -0.1(8) . . . . ?
C32 C33 C34 C35 0.8(9) . . . . ?
C33 C34 C35 C36 -1.7(10) . . . . ?
C34 C35 C36 C31 1.3(10) . . . . ?
C36 C31 C32 C33 -0.7(8) . . . . ?
C37 P2 N2 U1 125.00(18) . . . . ?
C37 P2 N2 C22 -42.4(5) . . . . ?
C37 P2 C31 C32 15.2(5) . . . . ?
C37 P2 C31 C36 -166.2(4) . . . . ?
C37 C38 C39 C40 -0.9(8) . . . . ?
C38 C37 C42 C41 -1.3(7) . . . . ?
C38 C39 C40 C41 0.0(8) . . . . ?
C39 C40 C41 C42 0.2(8) . . . . ?
C40 C41 C42 C37 0.4(7) . . . . ?
C42 C37 C38 C39 1.6(7) . . . . ?
C43 C44 C46 C47 -0.7(8) . . . . ?
C44 C43 C50 C49 -7.3(6) . . . . ?
C44 C43 C50 C51 170.7(4) . . . . ?
C44 C46 C47 C48 174.5(5) . . . . ?
C44 C46 C47 C49 -4.5(8) . . . . ?
C45 C44 C46 C47 177.1(5) . . . . ?
C46 C47 C49 C50 3.7(7) . . . . ?
C47 C49 C50 C43 2.2(7) . . . . ?
C47 C49 C50 C51 -176.0(4) . . . . ?
C48 C47 C49 C50 -175.2(5) . . . . ?
C50 C43 C44 C45 -171.1(4) . . . . ?
C50 C43 C44 C46 6.6(7) . . . . ?
C52 P3 N3 U1 -121.68(18) . . . . ?
C52 P3 N3 C43 64.8(4) . . . . ?
C52 P3 C58 C59 -124.7(4) . . . . ?
C52 P3 C58 C63 56.7(4) . . . . ?
C52 C53 C54 C55 0.9(8) . . . . ?
C53 C52 C57 C56 -1.1(7) . . . . ?
C53 C54 C55 C56 -0.8(8) . . . . ?
C54 C55 C56 C57 -0.2(8) . . . . ?
C55 C56 C57 C52 1.2(8) . . . . ?
C57 C52 C53 C54 0.1(7) . . . . ?
C58 P3 N3 U1 130.97(18) . . . . ?
C58 P3 N3 C43 -42.6(4) . . . . ?
C58 P3 C52 C53 25.7(4) . . . . ?
C58 P3 C52 C57 -158.3(4) . . . . ?
C58 C59 C60 C61 0.7(7) . . . . ?
C59 C58 C63 C62 1.7(7) . . . . ?
C59 C60 C61 C62 -0.8(8) . . . . ?
C60 C61 C62 C63 1.4(8) . . . . ?
C61 C62 C63 C58 -1.9(7) . . . . ?
C63 C58 C59 C60 -1.1(7) . . . . ?
C78 C77 C76 C75 -3(3) . . . . ?
C78 C79 C74 C80 174.1(15) . . . . ?
C78 C79 C74 C75 -4(3) . . . . ?
C77 C78 C79 C74 4(3) . . . . ?
C77 C76 C75 C74 4(3) . . . . ?
C79 C78 C77 C76 -1(3) . . . . ?
C79 C74 C75 C76 0(3) . . . . ?
C80 C74 C75 C76 -178.0(15) . . . . ?
C74A C75A C76A C77A -1(4) . . . . ?
C75A C74A C79A C78A -2(3) . . . . ?
C75A C76A C77A C78A 0(3) . . . . ?
C76A C77A C78A C79A 0(3) . . . . ?
C77A C78A C79A C74A 1(3) . . . . ?
C79A C74A C75A C76A 2(3) . . . . ?
C80A C74A C75A C76A -179(2) . . . . ?
C80A C74A C79A C78A 179(2) . . . . ?
C67 C68 C69 C70 1.6(15) . . . . ?
C68 C67 C72 C71 -2.2(13) . . . . ?
C68 C69 C70 C71 -1.2(15) . . . . ?
C69 C70 C71 C72 -0.9(16) . . . . ?
C70 C71 C72 C67 2.6(15) . . . . ?
C72 C67 C68 C69 0.1(14) . . . . ?
C73 C67 C68 C69 179.0(10) . . . . ?
C73 C67 C72 C71 178.9(10) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3 -8 0 0.0487 -2.9990 -8.0053 -0.0004 -0.0963 -0.3641 0.9306
-8 1 -3 0.0348 -8.0000 1.0040 -2.9937 -0.2265 -0.9838 -0.1113
2 8 0 0.0334 1.9992 8.0056 0.0009 0.0421 0.2455 -0.9277
7 -4 3 0.0543 7.0003 -4.0060 2.9935 0.1972 0.8621 0.4599
7 4 2 0.0559 6.9994 4.0005 1.9961 0.2026 0.8584 -0.4684
-1 -4 -13 0.0311 -1.0051 -3.9974 -12.9946 0.9107 -0.2801 0.3825
1 1 14 0.0230 1.0057 0.9947 13.9934 -0.9576 0.2891 -0.0305
-1 0 -14 0.0281 -1.0058 0.0060 -13.9931 0.9493 -0.2881 -0.0848
0 -8 6 0.0457 0.0031 -8.0086 5.9952 -0.3638 0.0643 0.9596
-4 7 -2 0.0441 -4.0006 7.0071 -1.9949 -0.1312 -0.4912 -0.8079
-5 -4 6 0.0366 -4.9964 -4.0043 5.9992 -0.6677 -0.5244 0.5128

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ThIMo
_database_code_depnum_ccdc_archive 'CCDC 1508441'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_nottingham_internal_coll_name   THAALI
_nottingham_internal_coll_number 14066
_nottingham_internal_coll_client AA/STL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '60.0000, 240.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxaa19
_nottingham_internal_coll_date   14/10/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVB, PL13110001'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 17/10/2014
_nottingham_internal_process_user pcxaa19
_nottingham_internal_solution_date 30/09/2016
_nottingham_internal_solution_user AW
_nottingham_internal_refinement_date 30/09/2016
_nottingham_internal_refinement_user AW
_nottingham_internal_self_archive_date 30/09/2016
_nottingham_internal_self_validation_date 30/09/2016
_nottingham_internal_self_validation_user AW
_nottingham_internal_validation_date 30/09/2016
_nottingham_internal_validation_user AW
_nottingham_internal_archive_date 30/09/2016
_refine_special_details          
;Refined as a 2-component twin. Twin law:

2-axis (   0   0   1 ) [  -2   0   5 ], Angle () [] =  1.57 Deg, Freq =    42                                                       
        *************                
(-1.000    0.000    0.000)   (h1)   (h2)                   Nr Overlap =  1849                                                       
( 0.000   -1.000    0.000) * (k1) = (k2)                         BASF =  0.39                                                       
(-0.867   -0.057    1.000)   (l1)   (l2)                        DEL-R =-0.047                                                       

The two toluene lattice molecules are each disordered over inversion centres.
Each were restrained to be approximately flat, 1,2 aromatic C-C distances were restrained
to be approximately 1.39 A, and the C-Cmethyl distances were restrained to be approximately
1.55 A. Selected chemically equivalent 1,3 and 1,4 distances were restrained to be approximately equal. 
All atoms within lattice solvent were refined isotropically.

Global enhanced rigid bond restraints were used to aid refinement.,Twin
;
_vrf_PLAT342_ThIMo               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03841 Ang.
RESPONSE: Low precision is due to poor quality data.
;
_audit_creation_date             2016-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H63 I Mo N3 O3 P3 Th, C7 H8'
_chemical_formula_sum            'C73 H71 I Mo N3 O3 P3 Th'
_chemical_formula_weight         1586.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H63 N3 P3 O3 Th I Mo'
_chemical_oxdiff_usercomment     
'THAALI #14066 IN FOMBLIN FILM ON MICROMOUNT FOR AA/STL GVB-325'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   12.7259(5)
_cell_length_b                   13.3141(6)
_cell_length_c                   21.7153(10)
_cell_angle_alpha                88.662(4)
_cell_angle_beta                 75.262(4)
_cell_angle_gamma                88.660(3)
_cell_volume                     3556.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9327
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.8210
_cell_measurement_theta_min      3.9140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.539
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.0837
_exptl_crystal_size_mid          0.0557
_exptl_crystal_size_min          0.0318
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.397
_diffrn_reflns_theta_min         3.900
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -86.00  -60.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -27.00   67.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5554  -57.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega    2.00   57.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5554  -38.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
  4 omega   17.00  110.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5554   57.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
  5 omega  -29.00   57.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5554  -38.0000  -30.0000 86

#__ type_ start__ end____ width___ exp.time_
  6 omega   86.00  178.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
  7 omega   65.00  101.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   82.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00   61.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   32.00   83.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 11 omega   35.00  126.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   82.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
 13 omega   80.00  116.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   97.0000  135.0000 36

#__ type_ start__ end____ width___ exp.time_
 14 omega  152.00  178.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   97.0000  135.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   44.00  121.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
 16 omega   42.00   83.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
 17 omega   75.00  170.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   15.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 18 omega   56.00   86.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
 19 omega  101.00  128.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega   84.00  109.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00  120.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000    0.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0836486000
_diffrn_orient_matrix_UB_12      -0.0844673000
_diffrn_orient_matrix_UB_13      0.0096504000
_diffrn_orient_matrix_UB_21      -0.0506433000
_diffrn_orient_matrix_UB_22      0.0353508000
_diffrn_orient_matrix_UB_23      0.0683801000
_diffrn_orient_matrix_UB_31      -0.0781800000
_diffrn_orient_matrix_UB_32      0.0708223000
_diffrn_orient_matrix_UB_33      -0.0247795000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10758
_reflns_number_total             13995
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         6.943
_refine_diff_density_min         -3.950
_refine_diff_density_rms         0.357
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         13995
_refine_ls_number_restraints     790
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.1262
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+199.9799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3284
_refine_ls_wR_factor_ref         0.3409
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.618(4) 0.382(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C73-C68 = C73-C72 = C72-C71 = C71-C70 = C70-C69 = C69-C68 = C77-C76 = C76-C75
 = C80-C75 = C80-C79 = C79-C78 = C78-C77
 1.39 with sigma of 0.02
 C68-C67 = C75-C74
 1.55 with sigma of 0.02
 C68-C71 \\sim C70-C73 \\sim C72-C69 \\sim C75-C78 \\sim C77-C80 \\sim C79-C76
 with sigma of 0.02
 C73-C67 \\sim C67-C69 \\sim C76-C74 \\sim C74-C80
 with sigma of 0.02
4. Restrained planarity
 C74, C75, C76, C77, C78, C79, C80
 with sigma of 0.1
 C67, C68, C69, C70, C71, C72, C73
 with sigma of 0.1
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C74(0.5) H74A(0.5) H74B(0.5) H74C(0.5) C75(0.5) C76(0.5) H76(0.5)
 C77(0.5) H77(0.5) C78(0.5) H78(0.5) C79(0.5) H79(0.5) C80(0.5) H80(0.5)
 C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5) C68(0.5) C69(0.5) H69(0.5) C70(0.5)
 H70(0.5) C71(0.5) H71(0.5) C72(0.5) H72(0.5) C73(0.5) H73(0.5)
7.a Me refined with riding coordinates:
 C67(H67A,H67B,H67C)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C28(H28), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C46(H46), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C76(H76), C77(H77),
 C78(H78), C79(H79), C80(H80), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73)
7.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C),
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C), C51(H51A,H51B,H51C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   direct
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.28507(7) 0.27224(6) 0.26955(4) 0.0290(2) Uani 1 1 d . U . . .
I1 I 0.16554(19) 0.2930(2) 0.16563(11) 0.0724(7) Uani 1 1 d . U . . .
Mo1 Mo 0.44326(14) 0.22605(13) 0.36697(8) 0.0273(4) Uani 1 1 d . U . . .
P1 P 0.2575(5) 0.1366(4) 0.3950(3) 0.0294(11) Uani 1 1 d . U . . .
P2 P 0.3867(5) 0.4153(4) 0.3569(3) 0.0316(11) Uani 1 1 d . U . . .
P3 P 0.5249(5) 0.1834(4) 0.2473(3) 0.0318(12) Uani 1 1 d . U . . .
O1 O 0.4005(18) 0.2363(14) 0.5156(8) 0.050(5) Uani 1 1 d . U . . .
O2 O 0.5616(14) 0.0293(13) 0.3966(8) 0.038(4) Uani 1 1 d . U . . .
O3 O 0.6681(15) 0.3026(15) 0.3787(9) 0.048(4) Uani 1 1 d . U . . .
N1 N 0.1864(16) 0.1518(14) 0.3394(9) 0.032(3) Uani 1 1 d . U . . .
N2 N 0.3096(16) 0.4303(14) 0.3050(9) 0.033(3) Uani 1 1 d . U . . .
N3 N 0.4443(16) 0.2172(14) 0.2002(9) 0.033(3) Uani 1 1 d . U . . .
C1 C 0.0907(19) 0.1036(17) 0.3324(11) 0.031(3) Uani 1 1 d . U . . .
C2 C 0.106(2) 0.0363(19) 0.2785(12) 0.037(4) Uani 1 1 d . U . . .
C3 C 0.214(2) 0.022(3) 0.2326(14) 0.053(7) Uani 1 1 d . U . . .
H3A H 0.2260 -0.0493 0.2223 0.080 Uiso 1 1 calc GR . . . .
H3B H 0.2710 0.0447 0.2518 0.080 Uiso 1 1 calc GR . . . .
H3C H 0.2163 0.0613 0.1936 0.080 Uiso 1 1 calc GR . . . .
C4 C 0.014(2) -0.0116(19) 0.2705(13) 0.039(5) Uani 1 1 d . U . . .
H4 H 0.0222 -0.0542 0.2349 0.047 Uiso 1 1 calc R . . . .
C5 C -0.086(2) -0.0016(17) 0.3096(12) 0.034(4) Uani 1 1 d . U . . .
C6 C -0.180(2) -0.060(2) 0.2996(14) 0.047(6) Uani 1 1 d . U . . .
H6A H -0.1943 -0.1170 0.3299 0.071 Uiso 1 1 calc GR . . . .
H6B H -0.1622 -0.0851 0.2560 0.071 Uiso 1 1 calc GR . . . .
H6C H -0.2449 -0.0164 0.3065 0.071 Uiso 1 1 calc GR . . . .
C7 C -0.101(2) 0.068(2) 0.3580(14) 0.043(5) Uani 1 1 d . U . . .
H7 H -0.1713 0.0786 0.3848 0.051 Uiso 1 1 calc R . . . .
C8 C -0.0160(19) 0.1231(18) 0.3686(12) 0.035(4) Uani 1 1 d . U . . .
C9 C -0.0448(19) 0.1972(18) 0.4198(11) 0.034(4) Uani 1 1 d . U . . .
H9A H -0.0977 0.2460 0.4104 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.0206 0.2322 0.4226 0.051 Uiso 1 1 calc GR . . . .
H9C H -0.0765 0.1626 0.4604 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.2758(19) 0.0020(17) 0.4124(11) 0.034(4) Uani 1 1 d . U . . .
C11 C 0.251(2) -0.0766(17) 0.3777(13) 0.038(4) Uani 1 1 d . U . . .
H11 H 0.2226 -0.0618 0.3421 0.045 Uiso 1 1 calc R . . . .
C12 C 0.268(2) -0.1773(18) 0.3941(13) 0.040(5) Uani 1 1 d . U . . .
H12 H 0.2484 -0.2306 0.3710 0.048 Uiso 1 1 calc R . . . .
C13 C 0.312(2) -0.1961(19) 0.4439(13) 0.042(5) Uani 1 1 d . U . . .
H13 H 0.3244 -0.2641 0.4545 0.051 Uiso 1 1 calc R . . . .
C14 C 0.338(2) -0.1235(18) 0.4791(13) 0.041(5) Uani 1 1 d . U . . .
H14 H 0.3685 -0.1408 0.5137 0.049 Uiso 1 1 calc R . . . .
C15 C 0.321(2) -0.0230(18) 0.4647(12) 0.037(4) Uani 1 1 d . U . . .
H15 H 0.3388 0.0286 0.4895 0.045 Uiso 1 1 calc R . . . .
C16 C 0.1653(19) 0.1711(17) 0.4729(11) 0.032(4) Uani 1 1 d . U . . .
C17 C 0.101(2) 0.1020(17) 0.5134(11) 0.034(5) Uani 1 1 d . U . . .
H17 H 0.1068 0.0327 0.5031 0.041 Uiso 1 1 calc R . . . .
C18 C 0.028(2) 0.1324(18) 0.5675(11) 0.037(5) Uani 1 1 d . U . . .
H18 H -0.0178 0.0843 0.5934 0.044 Uiso 1 1 calc R . . . .
C19 C 0.019(2) 0.2332(19) 0.5861(13) 0.042(5) Uani 1 1 d . U . . .
H19 H -0.0308 0.2534 0.6243 0.050 Uiso 1 1 calc R . . . .
C20 C 0.086(2) 0.302(2) 0.5473(13) 0.043(6) Uani 1 1 d . U . . .
H20 H 0.0811 0.3705 0.5585 0.052 Uiso 1 1 calc R . . . .
C21 C 0.160(2) 0.2702(18) 0.4911(12) 0.039(5) Uani 1 1 d . U . . .
H21 H 0.2073 0.3176 0.4654 0.047 Uiso 1 1 calc R . . . .
C22 C 0.240(2) 0.5075(17) 0.2881(11) 0.035(4) Uani 1 1 d . U . . .
C23 C 0.127(2) 0.4904(19) 0.3002(12) 0.039(4) Uani 1 1 d . U . . .
C24 C 0.075(2) 0.403(2) 0.3398(13) 0.045(6) Uani 1 1 d . U . . .
H24A H 0.0783 0.3450 0.3127 0.068 Uiso 1 1 calc GR . . . .
H24B H -0.0007 0.4204 0.3603 0.068 Uiso 1 1 calc GR . . . .
H24C H 0.1142 0.3874 0.3724 0.068 Uiso 1 1 calc GR . . . .
C25 C 0.062(2) 0.557(2) 0.2787(14) 0.048(5) Uani 1 1 d . U . . .
H25 H -0.0140 0.5446 0.2898 0.057 Uiso 1 1 calc R . . . .
C26 C 0.098(3) 0.642(2) 0.2416(15) 0.055(6) Uani 1 1 d . U . . .
C27 C 0.022(3) 0.709(3) 0.2170(18) 0.069(9) Uani 1 1 d . U . . .
H27A H -0.0193 0.6686 0.1942 0.104 Uiso 1 1 calc GR . . . .
H27B H 0.0634 0.7593 0.1879 0.104 Uiso 1 1 calc GR . . . .
H27C H -0.0284 0.7421 0.2527 0.104 Uiso 1 1 calc GR . . . .
C28 C 0.207(2) 0.661(2) 0.2298(13) 0.046(5) Uani 1 1 d . U . . .
H28 H 0.2340 0.7194 0.2055 0.055 Uiso 1 1 calc R . . . .
C29 C 0.282(2) 0.5965(18) 0.2526(12) 0.041(4) Uani 1 1 d . U . . .
C30 C 0.396(2) 0.627(2) 0.2364(13) 0.048(5) Uani 1 1 d . U . . .
H30A H 0.4104 0.6642 0.2717 0.071 Uiso 1 1 calc GR . . . .
H30B H 0.4110 0.6697 0.1980 0.071 Uiso 1 1 calc GR . . . .
H30C H 0.4437 0.5670 0.2286 0.071 Uiso 1 1 calc GR . . . .
C31 C 0.316(2) 0.4755(16) 0.4326(11) 0.033(4) Uani 1 1 d . U . . .
C32 C 0.2140(19) 0.5246(16) 0.4389(11) 0.032(4) Uani 1 1 d . U . . .
H32 H 0.1797 0.5286 0.4048 0.039 Uiso 1 1 calc R . . . .
C33 C 0.166(2) 0.5672(19) 0.4984(12) 0.039(5) Uani 1 1 d . U . . .
H33 H 0.0981 0.6017 0.5044 0.047 Uiso 1 1 calc R . . . .
C34 C 0.216(2) 0.5604(18) 0.5494(11) 0.037(4) Uani 1 1 d . U . . .
H34 H 0.1813 0.5894 0.5892 0.045 Uiso 1 1 calc R . . . .
C35 C 0.317(2) 0.5107(18) 0.5411(12) 0.039(5) Uani 1 1 d . U . . .
H35 H 0.3520 0.5072 0.5748 0.047 Uiso 1 1 calc R . . . .
C36 C 0.364(2) 0.4670(19) 0.4836(12) 0.041(5) Uani 1 1 d . U . . .
H36 H 0.4311 0.4305 0.4785 0.049 Uiso 1 1 calc R . . . .
C37 C 0.506(2) 0.5002(17) 0.3332(11) 0.033(4) Uani 1 1 d . U . . .
C38 C 0.508(2) 0.5944(18) 0.3623(13) 0.040(5) Uani 1 1 d . U . . .
H38 H 0.4478 0.6158 0.3953 0.048 Uiso 1 1 calc R . . . .
C39 C 0.596(2) 0.6536(19) 0.3431(12) 0.040(4) Uani 1 1 d . U . . .
H39 H 0.5974 0.7166 0.3625 0.048 Uiso 1 1 calc R . . . .
C40 C 0.682(2) 0.622(2) 0.2955(14) 0.048(6) Uani 1 1 d . U . . .
H40 H 0.7434 0.6644 0.2820 0.058 Uiso 1 1 calc R . . . .
C41 C 0.682(2) 0.532(2) 0.2671(16) 0.055(7) Uani 1 1 d . U . . .
H41 H 0.7417 0.5122 0.2333 0.066 Uiso 1 1 calc R . . . .
C42 C 0.598(2) 0.4729(19) 0.2870(13) 0.044(6) Uani 1 1 d . U . . .
H42 H 0.6014 0.4084 0.2687 0.053 Uiso 1 1 calc R . . . .
C43 C 0.464(2) 0.2254(19) 0.1313(11) 0.037(4) Uani 1 1 d . U . . .
C44 C 0.468(3) 0.322(2) 0.1032(13) 0.048(6) Uani 1 1 d . U . . .
C45 C 0.452(3) 0.415(2) 0.1427(12) 0.048(7) Uani 1 1 d . U . . .
H45A H 0.3829 0.4477 0.1412 0.072 Uiso 1 1 calc GR . . . .
H45B H 0.5118 0.4606 0.1257 0.072 Uiso 1 1 calc GR . . . .
H45C H 0.4503 0.3962 0.1868 0.072 Uiso 1 1 calc GR . . . .
C46 C 0.489(3) 0.331(2) 0.0361(13) 0.061(9) Uani 1 1 d . U . . .
H46 H 0.4956 0.3959 0.0167 0.073 Uiso 1 1 calc R . . . .
C47 C 0.500(4) 0.250(2) -0.0002(14) 0.072(11) Uani 1 1 d . U . . .
C48 C 0.530(4) 0.260(3) -0.0758(15) 0.088(15) Uani 1 1 d . U . . .
H48A H 0.5129 0.1978 -0.0939 0.133 Uiso 1 1 calc GR . . . .
H48B H 0.6081 0.2731 -0.0917 0.133 Uiso 1 1 calc GR . . . .
H48C H 0.4884 0.3162 -0.0885 0.133 Uiso 1 1 calc GR . . . .
C49 C 0.485(3) 0.157(2) 0.0267(13) 0.050(6) Uani 1 1 d . U . . .
H49 H 0.4867 0.1010 0.0000 0.061 Uiso 1 1 calc R . . . .
C50 C 0.468(2) 0.1390(19) 0.0941(12) 0.040(5) Uani 1 1 d . U . . .
C51 C 0.444(2) 0.0335(19) 0.1178(11) 0.043(6) Uani 1 1 d . U . . .
H51A H 0.3850 0.0079 0.1018 0.065 Uiso 1 1 calc GR . . . .
H51B H 0.4234 0.0322 0.1644 0.065 Uiso 1 1 calc GR . . . .
H51C H 0.5096 -0.0087 0.1026 0.065 Uiso 1 1 calc GR . . . .
C52 C 0.6631(19) 0.2352(18) 0.2154(12) 0.036(4) Uani 1 1 d . U . . .
C53 C 0.743(2) 0.205(2) 0.2465(14) 0.045(5) Uani 1 1 d . U . . .
H53 H 0.7261 0.1589 0.2817 0.054 Uiso 1 1 calc R . . . .
C54 C 0.850(2) 0.244(3) 0.2240(18) 0.063(7) Uani 1 1 d . U . . .
H54 H 0.9049 0.2275 0.2452 0.076 Uiso 1 1 calc R . . . .
C55 C 0.871(3) 0.306(3) 0.171(2) 0.074(10) Uani 1 1 d . U . . .
H55 H 0.9425 0.3305 0.1553 0.088 Uiso 1 1 calc R . . . .
C56 C 0.793(3) 0.334(3) 0.1397(19) 0.068(9) Uani 1 1 d . U . . .
H56 H 0.8103 0.3778 0.1037 0.081 Uiso 1 1 calc R . . . .
C57 C 0.689(2) 0.297(2) 0.1610(13) 0.044(5) Uani 1 1 d . U . . .
H57 H 0.6352 0.3135 0.1387 0.052 Uiso 1 1 calc R . . . .
C58 C 0.560(2) 0.0511(18) 0.2357(11) 0.035(4) Uani 1 1 d . U . . .
C59 C 0.498(2) -0.0245(18) 0.2695(12) 0.038(5) Uani 1 1 d . U . . .
H59 H 0.4383 -0.0068 0.3039 0.045 Uiso 1 1 calc R . . . .
C60 C 0.518(2) -0.125(2) 0.2561(14) 0.047(6) Uani 1 1 d . U . . .
H60 H 0.4716 -0.1730 0.2815 0.056 Uiso 1 1 calc R . . . .
C61 C 0.602(2) -0.157(2) 0.2072(14) 0.049(6) Uani 1 1 d . U . . .
H61 H 0.6143 -0.2259 0.1980 0.059 Uiso 1 1 calc R . . . .
C62 C 0.670(2) -0.0824(19) 0.1710(13) 0.044(5) Uani 1 1 d . U . . .
H62 H 0.7300 -0.1030 0.1379 0.053 Uiso 1 1 calc R . . . .
C63 C 0.651(2) 0.0183(19) 0.1820(13) 0.044(6) Uani 1 1 d . U . . .
H63 H 0.6962 0.0665 0.1555 0.053 Uiso 1 1 calc R . . . .
C64 C 0.4103(18) 0.2361(15) 0.4623(10) 0.027(3) Uani 1 1 d . U . . .
C65 C 0.514(2) 0.0990(18) 0.3827(12) 0.037(4) Uani 1 1 d . U . . .
C66 C 0.586(2) 0.2796(17) 0.3693(11) 0.034(4) Uani 1 1 d . U . . .
C74 C 0.207(4) 0.543(4) 0.063(2) 0.071(19) Uiso 0.5 1 d D U P A -1
H74A H 0.1412 0.5854 0.0742 0.106 Uiso 0.5 1 calc GR . P A -1
H74B H 0.2708 0.5865 0.0490 0.106 Uiso 0.5 1 calc GR . P A -1
H74C H 0.2138 0.5034 0.1003 0.106 Uiso 0.5 1 calc GR . P A -1
C75 C 0.202(3) 0.473(3) 0.0090(17) 0.053(14) Uiso 0.5 1 d D U P A -1
C76 C 0.110(3) 0.419(4) 0.012(2) 0.08(2) Uiso 0.5 1 d D U P A -1
H76 H 0.0487 0.4259 0.0482 0.097 Uiso 0.5 1 calc R . P A -1
C77 C 0.105(4) 0.354(4) -0.036(2) 0.10(3) Uiso 0.5 1 d D U P A -1
H77 H 0.0424 0.3150 -0.0330 0.118 Uiso 0.5 1 calc R . P A -1
C78 C 0.193(4) 0.347(4) -0.089(2) 0.059(16) Uiso 0.5 1 d D U P A -1
H78 H 0.1892 0.3044 -0.1226 0.070 Uiso 0.5 1 calc R . P A -1
C79 C 0.285(4) 0.402(4) -0.092(2) 0.061(16) Uiso 0.5 1 d D U P A -1
H79 H 0.3455 0.3959 -0.1285 0.073 Uiso 0.5 1 calc R . P A -1
C80 C 0.289(3) 0.464(4) -0.0432(19) 0.066(18) Uiso 0.5 1 d D U P A -1
H80 H 0.3529 0.5017 -0.0455 0.080 Uiso 0.5 1 calc R . P A -1
C67 C -0.030(4) 0.063(4) 0.111(3) 0.09(3) Uiso 0.5 1 d D U P B -1
H67A H -0.0037 0.1313 0.1119 0.142 Uiso 0.5 1 calc R . P B -1
H67B H -0.0914 0.0636 0.0918 0.142 Uiso 0.5 1 calc R . P B -1
H67C H -0.0529 0.0359 0.1549 0.142 Uiso 0.5 1 calc R . P B -1
C68 C 0.063(3) -0.004(3) 0.0720(16) 0.038(11) Uiso 0.5 1 d D U P B -1
C69 C 0.043(3) -0.104(3) 0.065(2) 0.068(18) Uiso 0.5 1 d D U P B -1
H69 H -0.0266 -0.1321 0.0836 0.082 Uiso 0.5 1 calc R . P B -1
C70 C 0.127(4) -0.162(3) 0.030(3) 0.11(3) Uiso 0.5 1 d D U P B -1
H70 H 0.1154 -0.2316 0.0255 0.136 Uiso 0.5 1 calc R . P B -1
C71 C 0.228(3) -0.124(3) 0.002(2) 0.061(16) Uiso 0.5 1 d D U P B -1
H71 H 0.2852 -0.1659 -0.0216 0.074 Uiso 0.5 1 calc R . P B -1
C72 C 0.244(3) -0.023(3) 0.010(2) 0.047(13) Uiso 0.5 1 d D U P B -1
H72 H 0.3120 0.0047 -0.0103 0.057 Uiso 0.5 1 calc R . P B -1
C73 C 0.163(3) 0.039(3) 0.046(2) 0.071(19) Uiso 0.5 1 d D U P B -1
H73 H 0.1759 0.1072 0.0520 0.085 Uiso 0.5 1 calc R . P B -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 I1 3.030(2) . ?
Th1 Mo1 3.310(2) . ?
Th1 P1 3.181(6) . ?
Th1 P2 3.230(6) . ?
Th1 P3 3.171(6) . ?
Th1 N1 2.337(19) . ?
Th1 N2 2.312(19) . ?
Th1 N3 2.311(19) . ?
Mo1 P1 2.597(6) . ?
Mo1 P2 2.623(6) . ?
Mo1 P3 2.612(6) . ?
Mo1 C64 2.01(2) . ?
Mo1 C65 1.96(2) . ?
Mo1 C66 1.98(2) . ?
P1 N1 1.69(2) . ?
P1 C10 1.84(2) . ?
P1 C16 1.86(2) . ?
P2 N2 1.68(2) . ?
P2 C31 1.85(2) . ?
P2 C37 1.87(2) . ?
P3 N3 1.67(2) . ?
P3 C52 1.86(3) . ?
P3 C58 1.81(2) . ?
O1 C64 1.13(3) . ?
O2 C65 1.18(3) . ?
O3 C66 1.16(3) . ?
N1 C1 1.43(3) . ?
N2 C22 1.45(3) . ?
N3 C43 1.45(3) . ?
C1 C2 1.46(3) . ?
C1 C8 1.41(3) . ?
C2 C3 1.49(3) . ?
C2 C4 1.40(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.34(3) . ?
C5 C6 1.50(3) . ?
C5 C7 1.39(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.38(4) . ?
C8 C9 1.47(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.39(3) . ?
C10 C15 1.42(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.40(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.35(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.35(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.39(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.39(3) . ?
C16 C21 1.38(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.36(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.40(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.37(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.41(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.41(4) . ?
C22 C29 1.44(3) . ?
C23 C24 1.49(4) . ?
C23 C25 1.35(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.39(4) . ?
C26 C27 1.49(4) . ?
C26 C28 1.37(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.44(4) . ?
C29 C30 1.47(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.42(3) . ?
C31 C36 1.40(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.41(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.41(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.40(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.38(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.42(3) . ?
C37 C42 1.38(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.35(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.37(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.36(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.32(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.40(4) . ?
C43 C50 1.41(3) . ?
C44 C45 1.50(4) . ?
C44 C46 1.42(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.34(4) . ?
C47 C48 1.59(4) . ?
C47 C49 1.35(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.44(4) . ?
C50 C51 1.49(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.40(4) . ?
C52 C57 1.40(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.43(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.37(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.38(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.38(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.37(3) . ?
C58 C63 1.49(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.37(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.37(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.41(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.37(3) . ?
C63 H63 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C75 1.532(19) . ?
C75 C76 1.377(19) . ?
C75 C80 1.378(19) . ?
C76 H76 0.9500 . ?
C76 C77 1.392(19) . ?
C77 H77 0.9500 . ?
C77 C78 1.383(19) . ?
C78 H78 0.9500 . ?
C78 C79 1.381(19) . ?
C79 H79 0.9500 . ?
C79 C80 1.386(19) . ?
C80 H80 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C68 1.541(19) . ?
C68 C69 1.382(19) . ?
C68 C73 1.390(19) . ?
C69 H69 0.9500 . ?
C69 C70 1.380(19) . ?
C70 H70 0.9500 . ?
C70 C71 1.378(19) . ?
C71 H71 0.9500 . ?
C71 C72 1.383(19) . ?
C72 H72 0.9500 . ?
C72 C73 1.386(19) . ?
C73 H73 0.9500 . ?

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
I1 Th1 Mo1 170.81(6) . . ?
I1 Th1 P1 134.78(13) . . ?
I1 Th1 P2 138.65(12) . . ?
I1 Th1 P3 123.64(12) . . ?
P1 Th1 Mo1 47.12(11) . . ?
P1 Th1 P2 78.94(15) . . ?
P2 Th1 Mo1 47.28(11) . . ?
P3 Th1 Mo1 47.48(11) . . ?
P3 Th1 P1 80.12(15) . . ?
P3 Th1 P2 78.06(15) . . ?
N1 Th1 I1 103.7(5) . . ?
N1 Th1 Mo1 78.0(5) . . ?
N1 Th1 P1 31.1(5) . . ?
N1 Th1 P2 105.5(5) . . ?
N1 Th1 P3 101.2(5) . . ?
N2 Th1 I1 109.0(5) . . ?
N2 Th1 Mo1 77.1(5) . . ?
N2 Th1 P1 102.5(5) . . ?
N2 Th1 P2 29.8(5) . . ?
N2 Th1 P3 99.8(5) . . ?
N2 Th1 N1 120.6(7) . . ?
N3 Th1 I1 93.3(5) . . ?
N3 Th1 Mo1 78.0(5) . . ?
N3 Th1 P1 105.9(5) . . ?
N3 Th1 P2 99.1(5) . . ?
N3 Th1 P3 30.7(5) . . ?
N3 Th1 N1 116.6(7) . . ?
N3 Th1 N2 109.5(7) . . ?
P1 Mo1 Th1 63.83(13) . . ?
P1 Mo1 P2 102.63(19) . . ?
P1 Mo1 P3 103.38(19) . . ?
P2 Mo1 Th1 64.75(14) . . ?
P3 Mo1 Th1 63.47(13) . . ?
P3 Mo1 P2 100.68(18) . . ?
C64 Mo1 Th1 130.0(6) . . ?
C64 Mo1 P1 82.0(6) . . ?
C64 Mo1 P2 90.8(6) . . ?
C64 Mo1 P3 165.8(6) . . ?
C65 Mo1 Th1 128.5(7) . . ?
C65 Mo1 P1 89.2(8) . . ?
C65 Mo1 P2 165.8(8) . . ?
C65 Mo1 P3 83.9(7) . . ?
C65 Mo1 C64 83.0(9) . . ?
C65 Mo1 C66 81.8(10) . . ?
C66 Mo1 Th1 131.8(7) . . ?
C66 Mo1 P1 164.1(7) . . ?
C66 Mo1 P2 84.9(7) . . ?
C66 Mo1 P3 88.8(7) . . ?
C66 Mo1 C64 83.9(9) . . ?
Mo1 P1 Th1 69.05(14) . . ?
N1 P1 Th1 45.7(7) . . ?
N1 P1 Mo1 114.2(7) . . ?
N1 P1 C10 110.7(11) . . ?
N1 P1 C16 107.4(10) . . ?
C10 P1 Th1 135.6(8) . . ?
C10 P1 Mo1 110.5(8) . . ?
C10 P1 C16 98.1(10) . . ?
C16 P1 Th1 123.1(7) . . ?
C16 P1 Mo1 114.8(8) . . ?
Mo1 P2 Th1 67.96(13) . . ?
N2 P2 Th1 43.2(7) . . ?
N2 P2 Mo1 111.1(7) . . ?
N2 P2 C31 108.8(11) . . ?
N2 P2 C37 109.4(10) . . ?
C31 P2 Th1 128.0(8) . . ?
C31 P2 Mo1 115.4(8) . . ?
C31 P2 C37 98.5(10) . . ?
C37 P2 Th1 129.4(8) . . ?
C37 P2 Mo1 112.9(7) . . ?
Mo1 P3 Th1 69.05(13) . . ?
N3 P3 Th1 44.9(7) . . ?
N3 P3 Mo1 113.7(7) . . ?
N3 P3 C52 110.4(11) . . ?
N3 P3 C58 108.4(11) . . ?
C52 P3 Th1 134.7(8) . . ?
C52 P3 Mo1 112.4(8) . . ?
C58 P3 Th1 123.8(8) . . ?
C58 P3 Mo1 112.5(8) . . ?
C58 P3 C52 98.3(11) . . ?
P1 N1 Th1 103.2(9) . . ?
C1 N1 Th1 125.7(14) . . ?
C1 N1 P1 131.1(16) . . ?
P2 N2 Th1 107.0(9) . . ?
C22 N2 Th1 114.1(15) . . ?
C22 N2 P2 137.3(16) . . ?
P3 N3 Th1 104.4(9) . . ?
C43 N3 Th1 123.2(15) . . ?
C43 N3 P3 132.0(17) . . ?
N1 C1 C2 116(2) . . ?
C8 C1 N1 126(2) . . ?
C8 C1 C2 118(2) . . ?
C1 C2 C3 121(2) . . ?
C4 C2 C1 117(2) . . ?
C4 C2 C3 121(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 117.8 . . ?
C5 C4 C2 124(2) . . ?
C5 C4 H4 117.8 . . ?
C4 C5 C6 121(2) . . ?
C4 C5 C7 117(2) . . ?
C7 C5 C6 121(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 118.5 . . ?
C8 C7 C5 123(2) . . ?
C8 C7 H7 118.5 . . ?
C1 C8 C9 124(2) . . ?
C7 C8 C1 119(2) . . ?
C7 C8 C9 116(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 125(2) . . ?
C11 C10 C15 118(2) . . ?
C15 C10 P1 117.3(18) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 122(3) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 118(2) . . ?
C13 C12 H12 121.0 . . ?
C12 C13 H13 118.2 . . ?
C14 C13 C12 124(2) . . ?
C14 C13 H13 118.2 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 120(3) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 120.2 . . ?
C14 C15 C10 120(2) . . ?
C14 C15 H15 120.2 . . ?
C17 C16 P1 122.9(17) . . ?
C21 C16 P1 118.5(18) . . ?
C21 C16 C17 119(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 121(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 122(2) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 118(2) . . ?
C20 C19 H19 121.0 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120(2) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 121(2) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 N2 119(2) . . ?
C23 C22 C29 118(2) . . ?
C29 C22 N2 122(2) . . ?
C22 C23 C24 122(2) . . ?
C25 C23 C22 120(3) . . ?
C25 C23 C24 118(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25 117.8 . . ?
C23 C25 C26 124(3) . . ?
C26 C25 H25 117.8 . . ?
C25 C26 C27 121(3) . . ?
C28 C26 C25 117(3) . . ?
C28 C26 C27 122(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28 118.5 . . ?
C26 C28 C29 123(3) . . ?
C29 C28 H28 118.5 . . ?
C22 C29 C28 117(3) . . ?
C22 C29 C30 126(2) . . ?
C28 C29 C30 117(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P2 120.5(18) . . ?
C36 C31 P2 117.9(18) . . ?
C36 C31 C32 121(2) . . ?
C31 C32 H32 121.8 . . ?
C33 C32 C31 116(2) . . ?
C33 C32 H32 121.8 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122(2) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 120(2) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119(3) . . ?
C36 C35 H35 120.3 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121(2) . . ?
C35 C36 H36 119.5 . . ?
C38 C37 P2 122.2(18) . . ?
C42 C37 P2 121.2(18) . . ?
C42 C37 C38 117(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120(2) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 120(3) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121(3) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119(3) . . ?
C42 C41 H41 120.3 . . ?
C37 C42 H42 118.5 . . ?
C41 C42 C37 123(3) . . ?
C41 C42 H42 118.5 . . ?
C44 C43 N3 118(2) . . ?
C44 C43 C50 120(2) . . ?
C50 C43 N3 121(2) . . ?
C43 C44 C45 121(2) . . ?
C43 C44 C46 119(2) . . ?
C46 C44 C45 119(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46 119.5 . . ?
C47 C46 C44 121(3) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C48 121(3) . . ?
C46 C47 C49 120(3) . . ?
C49 C47 C48 119(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49 118.7 . . ?
C47 C49 C50 123(3) . . ?
C50 C49 H49 118.7 . . ?
C43 C50 C49 116(2) . . ?
C43 C50 C51 127(2) . . ?
C49 C50 C51 117(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 P3 117(2) . . ?
C57 C52 P3 122(2) . . ?
C57 C52 C53 121(2) . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 119(3) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 H54 120.8 . . ?
C55 C54 C53 118(3) . . ?
C55 C54 H54 120.8 . . ?
C54 C55 H55 118.6 . . ?
C54 C55 C56 123(3) . . ?
C56 C55 H55 118.6 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 120(3) . . ?
C57 C56 H56 120.2 . . ?
C52 C57 H57 120.3 . . ?
C56 C57 C52 119(3) . . ?
C56 C57 H57 120.3 . . ?
C59 C58 P3 123.4(19) . . ?
C59 C58 C63 116(2) . . ?
C63 C58 P3 120.6(18) . . ?
C58 C59 H59 118.3 . . ?
C58 C59 C60 123(2) . . ?
C60 C59 H59 118.3 . . ?
C59 C60 H60 119.0 . . ?
C61 C60 C59 122(3) . . ?
C61 C60 H60 119.0 . . ?
C60 C61 H61 121.3 . . ?
C60 C61 C62 117(2) . . ?
C62 C61 H61 121.3 . . ?
C61 C62 H62 118.8 . . ?
C63 C62 C61 122(3) . . ?
C63 C62 H62 118.8 . . ?
C58 C63 H63 120.4 . . ?
C62 C63 C58 119(2) . . ?
C62 C63 H63 120.4 . . ?
O1 C64 Mo1 173(2) . . ?
O2 C65 Mo1 172(2) . . ?
O3 C66 Mo1 170(2) . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
C76 C75 C74 120(2) . . ?
C76 C75 C80 120(4) . . ?
C80 C75 C74 120(2) . . ?
C75 C76 H76 119.8 . . ?
C75 C76 C77 120(4) . . ?
C77 C76 H76 119.8 . . ?
C76 C77 H77 120.3 . . ?
C78 C77 C76 119(4) . . ?
C78 C77 H77 120.3 . . ?
C77 C78 H78 119.8 . . ?
C79 C78 C77 120(4) . . ?
C79 C78 H78 119.8 . . ?
C78 C79 H79 120.2 . . ?
C78 C79 C80 120(4) . . ?
C80 C79 H79 120.2 . . ?
C75 C80 C79 121(4) . . ?
C75 C80 H80 119.7 . . ?
C79 C80 H80 119.7 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
C69 C68 C67 119(2) . . ?
C69 C68 C73 123(4) . . ?
C73 C68 C67 119(2) . . ?
C68 C69 H69 121.3 . . ?
C70 C69 C68 117(4) . . ?
C70 C69 H69 121.3 . . ?
C69 C70 H70 118.6 . . ?
C71 C70 C69 123(4) . . ?
C71 C70 H70 118.6 . . ?
C70 C71 H71 121.3 . . ?
C70 C71 C72 117(4) . . ?
C72 C71 H71 121.3 . . ?
C71 C72 H72 118.7 . . ?
C71 C72 C73 123(4) . . ?
C73 C72 H72 118.7 . . ?
C68 C73 H73 121.5 . . ?
C72 C73 C68 117(4) . . ?
C72 C73 H73 121.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 P1 N1 C1 178(3) . . . . ?
Th1 P1 C10 C11 -37(3) . . . . ?
Th1 P1 C10 C15 141.6(15) . . . . ?
Th1 P1 C16 C17 138.6(18) . . . . ?
Th1 P1 C16 C21 -41(2) . . . . ?
Th1 P2 N2 C22 164(3) . . . . ?
Th1 P2 C31 C32 -45(2) . . . . ?
Th1 P2 C31 C36 132.1(17) . . . . ?
Th1 P2 C37 C38 143.4(18) . . . . ?
Th1 P2 C37 C42 -38(3) . . . . ?
Th1 P3 N3 C43 173(3) . . . . ?
Th1 P3 C52 C53 140.2(15) . . . . ?
Th1 P3 C52 C57 -43(2) . . . . ?
Th1 P3 C58 C59 -40(3) . . . . ?
Th1 P3 C58 C63 131.1(19) . . . . ?
Th1 N1 C1 C2 67(2) . . . . ?
Th1 N1 C1 C8 -106(2) . . . . ?
Th1 N2 C22 C23 49(2) . . . . ?
Th1 N2 C22 C29 -123(2) . . . . ?
Th1 N3 C43 C44 63(3) . . . . ?
Th1 N3 C43 C50 -110(2) . . . . ?
Mo1 P1 N1 Th1 -8.8(9) . . . . ?
Mo1 P1 N1 C1 169.4(18) . . . . ?
Mo1 P1 C10 C11 -118(2) . . . . ?
Mo1 P1 C10 C15 61.1(19) . . . . ?
Mo1 P1 C16 C17 -141.1(19) . . . . ?
Mo1 P1 C16 C21 40(2) . . . . ?
Mo1 P2 N2 Th1 2.1(10) . . . . ?
Mo1 P2 N2 C22 166(2) . . . . ?
Mo1 P2 C31 C32 -126.2(16) . . . . ?
Mo1 P2 C31 C36 51(2) . . . . ?
Mo1 P2 C37 C38 -136.9(19) . . . . ?
Mo1 P2 C37 C42 42(2) . . . . ?
Mo1 P3 N3 Th1 -6.1(10) . . . . ?
Mo1 P3 N3 C43 166.8(19) . . . . ?
Mo1 P3 C52 C53 58.0(19) . . . . ?
Mo1 P3 C52 C57 -125.5(19) . . . . ?
Mo1 P3 C58 C59 39(2) . . . . ?
Mo1 P3 C58 C63 -149.8(19) . . . . ?
P1 N1 C1 C2 -111(2) . . . . ?
P1 N1 C1 C8 76(3) . . . . ?
P1 C10 C11 C12 180.0(18) . . . . ?
P1 C10 C15 C14 -178.8(19) . . . . ?
P1 C16 C17 C18 -175(2) . . . . ?
P1 C16 C21 C20 175(2) . . . . ?
P2 N2 C22 C23 -114(3) . . . . ?
P2 N2 C22 C29 74(3) . . . . ?
P2 C31 C32 C33 179.4(18) . . . . ?
P2 C31 C36 C35 179(2) . . . . ?
P2 C37 C38 C39 -179.3(19) . . . . ?
P2 C37 C42 C41 177(3) . . . . ?
P3 N3 C43 C44 -108(3) . . . . ?
P3 N3 C43 C50 78(3) . . . . ?
P3 C52 C53 C54 -179(2) . . . . ?
P3 C52 C57 C56 180(2) . . . . ?
P3 C58 C59 C60 173(2) . . . . ?
P3 C58 C63 C62 -174(2) . . . . ?
N1 P1 C10 C11 10(2) . . . . ?
N1 P1 C10 C15 -171.4(18) . . . . ?
N1 P1 C16 C17 91(2) . . . . ?
N1 P1 C16 C21 -89(2) . . . . ?
N1 C1 C2 C3 -2(3) . . . . ?
N1 C1 C2 C4 -180(2) . . . . ?
N1 C1 C8 C7 -178(2) . . . . ?
N1 C1 C8 C9 0(4) . . . . ?
N2 P2 C31 C32 -1(2) . . . . ?
N2 P2 C31 C36 176.8(19) . . . . ?
N2 P2 C37 C38 99(2) . . . . ?
N2 P2 C37 C42 -83(2) . . . . ?
N2 C22 C23 C24 11(4) . . . . ?
N2 C22 C23 C25 -173(2) . . . . ?
N2 C22 C29 C28 171(2) . . . . ?
N2 C22 C29 C30 -8(4) . . . . ?
N3 P3 C52 C53 -173.8(17) . . . . ?
N3 P3 C52 C57 3(2) . . . . ?
N3 P3 C58 C59 -88(2) . . . . ?
N3 P3 C58 C63 84(2) . . . . ?
N3 C43 C44 C45 0(4) . . . . ?
N3 C43 C44 C46 179(3) . . . . ?
N3 C43 C50 C49 179(2) . . . . ?
N3 C43 C50 C51 5(4) . . . . ?
C1 C2 C4 C5 -2(4) . . . . ?
C2 C1 C8 C7 9(3) . . . . ?
C2 C1 C8 C9 -173(2) . . . . ?
C2 C4 C5 C6 -177(3) . . . . ?
C2 C4 C5 C7 6(4) . . . . ?
C3 C2 C4 C5 -180(3) . . . . ?
C4 C5 C7 C8 -3(4) . . . . ?
C5 C7 C8 C1 -5(4) . . . . ?
C5 C7 C8 C9 177(2) . . . . ?
C6 C5 C7 C8 180(3) . . . . ?
C8 C1 C2 C3 172(2) . . . . ?
C8 C1 C2 C4 -6(3) . . . . ?
C10 P1 N1 Th1 -134.3(9) . . . . ?
C10 P1 N1 C1 44(2) . . . . ?
C10 P1 C16 C17 -24(2) . . . . ?
C10 P1 C16 C21 157(2) . . . . ?
C10 C11 C12 C13 -2(4) . . . . ?
C11 C10 C15 C14 0(4) . . . . ?
C11 C12 C13 C14 1(4) . . . . ?
C12 C13 C14 C15 0(4) . . . . ?
C13 C14 C15 C10 0(4) . . . . ?
C15 C10 C11 C12 1(4) . . . . ?
C16 P1 N1 Th1 119.7(9) . . . . ?
C16 P1 N1 C1 -62(2) . . . . ?
C16 P1 C10 C11 122(2) . . . . ?
C16 P1 C10 C15 -59(2) . . . . ?
C16 C17 C18 C19 -3(4) . . . . ?
C17 C16 C21 C20 -4(4) . . . . ?
C17 C18 C19 C20 1(4) . . . . ?
C18 C19 C20 C21 -1(4) . . . . ?
C19 C20 C21 C16 2(4) . . . . ?
C21 C16 C17 C18 4(4) . . . . ?
C22 C23 C25 C26 3(4) . . . . ?
C23 C22 C29 C28 -2(3) . . . . ?
C23 C22 C29 C30 179(2) . . . . ?
C23 C25 C26 C27 177(3) . . . . ?
C23 C25 C26 C28 -4(5) . . . . ?
C24 C23 C25 C26 180(3) . . . . ?
C25 C26 C28 C29 2(4) . . . . ?
C26 C28 C29 C22 1(4) . . . . ?
C26 C28 C29 C30 -180(3) . . . . ?
C27 C26 C28 C29 -179(3) . . . . ?
C29 C22 C23 C24 -176(2) . . . . ?
C29 C22 C23 C25 0(4) . . . . ?
C31 P2 N2 Th1 -126.0(10) . . . . ?
C31 P2 N2 C22 38(3) . . . . ?
C31 P2 C37 C38 -15(2) . . . . ?
C31 P2 C37 C42 164(2) . . . . ?
C31 C32 C33 C34 -1(4) . . . . ?
C32 C31 C36 C35 -3(4) . . . . ?
C32 C33 C34 C35 1(4) . . . . ?
C33 C34 C35 C36 -2(4) . . . . ?
C34 C35 C36 C31 3(4) . . . . ?
C36 C31 C32 C33 2(3) . . . . ?
C37 P2 N2 Th1 127.4(10) . . . . ?
C37 P2 N2 C22 -69(3) . . . . ?
C37 P2 C31 C32 113.4(19) . . . . ?
C37 P2 C31 C36 -69(2) . . . . ?
C37 C38 C39 C40 0(4) . . . . ?
C38 C37 C42 C41 -4(4) . . . . ?
C38 C39 C40 C41 0(4) . . . . ?
C39 C40 C41 C42 -2(5) . . . . ?
C40 C41 C42 C37 4(5) . . . . ?
C42 C37 C38 C39 2(4) . . . . ?
C43 C44 C46 C47 3(6) . . . . ?
C44 C43 C50 C49 5(4) . . . . ?
C44 C43 C50 C51 -168(3) . . . . ?
C44 C46 C47 C48 -177(4) . . . . ?
C44 C46 C47 C49 4(6) . . . . ?
C45 C44 C46 C47 -178(4) . . . . ?
C46 C47 C49 C50 -6(6) . . . . ?
C47 C49 C50 C43 1(5) . . . . ?
C47 C49 C50 C51 175(3) . . . . ?
C48 C47 C49 C50 174(3) . . . . ?
C50 C43 C44 C45 173(3) . . . . ?
C50 C43 C44 C46 -8(5) . . . . ?
C52 P3 N3 Th1 -133.5(9) . . . . ?
C52 P3 N3 C43 39(2) . . . . ?
C52 P3 C58 C59 157(2) . . . . ?
C52 P3 C58 C63 -31(2) . . . . ?
C52 C53 C54 C55 -3(5) . . . . ?
C53 C52 C57 C56 -4(4) . . . . ?
C53 C54 C55 C56 2(6) . . . . ?
C54 C55 C56 C57 -1(6) . . . . ?
C55 C56 C57 C52 2(5) . . . . ?
C57 C52 C53 C54 4(4) . . . . ?
C58 P3 N3 Th1 119.8(10) . . . . ?
C58 P3 N3 C43 -67(2) . . . . ?
C58 P3 C52 C53 -61(2) . . . . ?
C58 P3 C52 C57 116(2) . . . . ?
C58 C59 C60 C61 0(5) . . . . ?
C59 C58 C63 C62 -2(4) . . . . ?
C59 C60 C61 C62 1(5) . . . . ?
C60 C61 C62 C63 -2(5) . . . . ?
C61 C62 C63 C58 3(4) . . . . ?
C63 C58 C59 C60 1(4) . . . . ?
C74 C75 C76 C77 -179(2) . . . . ?
C74 C75 C80 C79 -180(3) . . . . ?
C75 C76 C77 C78 -2(5) . . . . ?
C76 C75 C80 C79 0(5) . . . . ?
C76 C77 C78 C79 2(7) . . . . ?
C77 C78 C79 C80 -1(7) . . . . ?
C78 C79 C80 C75 0(6) . . . . ?
C80 C75 C76 C77 1(3) . . . . ?
C67 C68 C69 C70 -179(2) . . . . ?
C67 C68 C73 C72 -179(3) . . . . ?
C68 C69 C70 C71 -1(5) . . . . ?
C69 C68 C73 C72 2(5) . . . . ?
C69 C70 C71 C72 0(7) . . . . ?
C70 C71 C72 C73 2(7) . . . . ?
C71 C72 C73 C68 -3(6) . . . . ?
C73 C68 C69 C70 0(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8 1 8 0.0313 8.0002 1.0048 8.0211 -0.6767 0.1788 -0.7531
1 -8 3 0.0348 1.0028 -8.0059 3.0022 0.6213 -0.1285 -0.7198
-8 -1 -8 0.0244 -8.0002 -1.0048 -8.0211 0.6767 -0.1788 0.7531
-3 7 -5 0.0359 -3.0025 7.0042 -5.0075 -0.3888 0.0572 0.8549
-3 1 12 0.0197 -3.0080 0.9950 11.9906 0.2833 1.0074 0.0085
5 7 3 0.0443 4.9982 7.0082 3.0136 -0.9810 0.2007 0.0309
-4 -3 -13 0.0177 -3.9946 -3.0017 -13.0097 0.4621 -0.7934 0.4221
4 3 -9 0.0183 4.0052 3.0079 -8.9880 -0.6758 -0.7111 0.1226
2 -2 -12 0.0082 2.0078 -1.9965 -11.9933 -0.1151 -0.9924 -0.0012

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.618(4)
2 0.382(4)








_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_UCl
_database_code_depnum_ccdc_archive 'CCDC 1508434'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_nottingham_internal_coll_number 10945
_nottingham_internal_coll_client AA/STL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '20 and 5'
_nottingham_internal_coll_frame_width 1.0
_nottingham_internal_coll_user   WL
_nottingham_internal_coll_date   2/12/2011
_nottingham_internal_process_date 02/12/2011
_nottingham_internal_process_user WL
_nottingham_internal_solution_date 03/12/2012
_nottingham_internal_solution_user AA/WL
_nottingham_internal_refinement_date 29/09/2016
_nottingham_internal_refinement_user AA/WL/AW
_nottingham_internal_validation_date 29/09/2016
_nottingham_internal_validation_user AW
_nottingham_internal_archive_date ?
_refine_special_details          ?
_audit_creation_date             2016-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C63 H63 Cl N3 P3 U, 2(C7 H8)'
_chemical_formula_sum            'C77 H79 Cl N3 P3 U'
_chemical_formula_weight         1412.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C77 H79 Cl N3 P3 U'
_chemical_oxdiff_usercomment     
'UAAALA #10945 IN FOMBLIN FIML ON MICROMOUNT FOR AA/STL'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   15.9544(3)
_cell_length_b                   22.7597(4)
_cell_length_c                   18.2868(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.5882(19)
_cell_angle_gamma                90
_cell_volume                     6596.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14079
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.4115
_cell_measurement_theta_min      3.4813
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.330
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.2529
_exptl_crystal_size_min          0.2157
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29230
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.583
_diffrn_reflns_theta_min         3.484
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -106.00  -20.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.9127  -57.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega  -80.00   -2.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.9127  125.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega  -57.00   -4.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.9127   57.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega   42.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   46.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -61.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega   42.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   85.00  131.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   30.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
 12 omega   67.00  152.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   15.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   64.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   69.00  117.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -61.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
 15 omega   85.00  147.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000 -120.0000 62
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0898576000
_diffrn_orient_matrix_UB_12      -0.0221216000
_diffrn_orient_matrix_UB_13      -0.0257172000
_diffrn_orient_matrix_UB_21      -0.0132467000
_diffrn_orient_matrix_UB_22      0.0518480000
_diffrn_orient_matrix_UB_23      -0.0543484000
_diffrn_orient_matrix_UB_31      0.0347385000
_diffrn_orient_matrix_UB_32      -0.0374505000
_diffrn_orient_matrix_UB_33      -0.0597870000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11780
_reflns_number_total             13076
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008) '
_refine_diff_density_max         1.887
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         13076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+25.6520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1035
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C28(H28), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C46(H46), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C67(H67),
 C68(H68), C69(H69), C70(H70), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C),
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C), C51(H51A,H51B,H51C), C64(H64A,H64B,H64C), C71(H71A,H71B,H71C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.14048(2) 0.28566(2) 0.48507(2) 0.01555(6) Uani 1 1 d . . . . .
Cl1 Cl 0.24212(7) 0.19938(5) 0.52483(6) 0.0225(2) Uani 1 1 d . . . . .
P1 P 0.27262(7) 0.37669(5) 0.50518(6) 0.0181(2) Uani 1 1 d . . . . .
P2 P 0.09479(7) 0.24269(5) 0.33784(6) 0.0173(2) Uani 1 1 d . . . . .
P3 P 0.04121(7) 0.25981(5) 0.60664(6) 0.0184(2) Uani 1 1 d . . . . .
N1 N 0.2223(2) 0.34732(16) 0.4271(2) 0.0170(7) Uani 1 1 d . . . . .
N2 N 0.0371(2) 0.23908(16) 0.4095(2) 0.0171(7) Uani 1 1 d . . . . .
N3 N 0.0990(2) 0.32013(16) 0.5909(2) 0.0160(7) Uani 1 1 d . . . . .
C1 C 0.2385(3) 0.3630(2) 0.3543(3) 0.0204(9) Uani 1 1 d . . . . .
C2 C 0.1893(3) 0.4074(2) 0.3159(3) 0.0214(9) Uani 1 1 d . . . . .
C3 C 0.1136(3) 0.4333(2) 0.3464(3) 0.0270(10) Uani 1 1 d . . . . .
H3A H 0.0670 0.4050 0.3405 0.041 Uiso 1 1 calc GR . . . .
H3B H 0.0966 0.4695 0.3198 0.041 Uiso 1 1 calc GR . . . .
H3C H 0.1281 0.4421 0.3988 0.041 Uiso 1 1 calc GR . . . .
C4 C 0.2086(3) 0.4246(2) 0.2465(3) 0.0236(10) Uani 1 1 d . . . . .
H4 H 0.1774 0.4557 0.2219 0.028 Uiso 1 1 calc R . . . .
C5 C 0.2717(3) 0.3977(2) 0.2120(3) 0.0249(10) Uani 1 1 d . . . . .
C6 C 0.2918(4) 0.4173(3) 0.1371(3) 0.0320(11) Uani 1 1 d . . . . .
H6A H 0.2392 0.4270 0.1063 0.048 Uiso 1 1 calc GR . . . .
H6B H 0.3208 0.3855 0.1140 0.048 Uiso 1 1 calc GR . . . .
H6C H 0.3282 0.4520 0.1424 0.048 Uiso 1 1 calc GR . . . .
C7 C 0.3154(3) 0.3510(2) 0.2490(3) 0.0230(9) Uani 1 1 d . . . . .
H7 H 0.3568 0.3307 0.2253 0.028 Uiso 1 1 calc R . . . .
C8 C 0.3003(3) 0.3332(2) 0.3192(3) 0.0181(9) Uani 1 1 d . . . . .
C9 C 0.3478(3) 0.2810(2) 0.3539(3) 0.0230(10) Uani 1 1 d . . . . .
H9A H 0.4021 0.2941 0.3792 0.035 Uiso 1 1 calc GR . . . .
H9B H 0.3576 0.2525 0.3156 0.035 Uiso 1 1 calc GR . . . .
H9C H 0.3145 0.2625 0.3894 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.2646(3) 0.4568(2) 0.4988(3) 0.0228(9) Uani 1 1 d . . . . .
C11 C 0.2325(3) 0.4850(2) 0.5570(3) 0.0228(9) Uani 1 1 d . . . . .
H11 H 0.2202 0.4631 0.5987 0.027 Uiso 1 1 calc R . . . .
C12 C 0.2181(3) 0.5460(2) 0.5542(3) 0.0263(10) Uani 1 1 d . . . . .
H12 H 0.1962 0.5650 0.5941 0.032 Uiso 1 1 calc R . . . .
C13 C 0.2357(3) 0.5784(2) 0.4938(3) 0.0264(10) Uani 1 1 d . . . . .
H13 H 0.2250 0.6194 0.4918 0.032 Uiso 1 1 calc R . . . .
C14 C 0.2692(3) 0.5503(2) 0.4360(3) 0.0255(10) Uani 1 1 d . . . . .
H14 H 0.2820 0.5724 0.3947 0.031 Uiso 1 1 calc R . . . .
C15 C 0.2840(3) 0.4900(2) 0.4383(3) 0.0227(9) Uani 1 1 d . . . . .
H15 H 0.3073 0.4713 0.3988 0.027 Uiso 1 1 calc R . . . .
C16 C 0.3866(3) 0.3636(2) 0.5113(3) 0.0220(9) Uani 1 1 d . . . . .
C17 C 0.4154(3) 0.3093(2) 0.5403(3) 0.0309(11) Uani 1 1 d . . . . .
H17 H 0.3762 0.2819 0.5560 0.037 Uiso 1 1 calc R . . . .
C18 C 0.4997(4) 0.2953(3) 0.5463(4) 0.0371(13) Uani 1 1 d . . . . .
H18 H 0.5180 0.2577 0.5642 0.045 Uiso 1 1 calc R . . . .
C19 C 0.5587(3) 0.3359(3) 0.5264(3) 0.0291(11) Uani 1 1 d . . . . .
H19 H 0.6171 0.3264 0.5313 0.035 Uiso 1 1 calc R . . . .
C20 C 0.5312(3) 0.3900(2) 0.4995(3) 0.0300(11) Uani 1 1 d . . . . .
H20 H 0.5707 0.4178 0.4854 0.036 Uiso 1 1 calc R . . . .
C21 C 0.4459(3) 0.4038(2) 0.4928(3) 0.0243(10) Uani 1 1 d . . . . .
H21 H 0.4278 0.4415 0.4752 0.029 Uiso 1 1 calc R . . . .
C22 C -0.0450(3) 0.2147(2) 0.4131(3) 0.0202(9) Uani 1 1 d . . . . .
C23 C -0.1142(3) 0.2528(2) 0.4102(3) 0.0216(9) Uani 1 1 d . . . . .
C24 C -0.1038(3) 0.3181(2) 0.4058(3) 0.0285(11) Uani 1 1 d . . . . .
H24A H -0.1573 0.3359 0.3853 0.043 Uiso 1 1 calc GR . . . .
H24B H -0.0601 0.3272 0.3740 0.043 Uiso 1 1 calc GR . . . .
H24C H -0.0872 0.3338 0.4552 0.043 Uiso 1 1 calc GR . . . .
C25 C -0.1941(3) 0.2293(2) 0.4142(3) 0.0253(10) Uani 1 1 d . . . . .
H25 H -0.2411 0.2551 0.4109 0.030 Uiso 1 1 calc R . . . .
C26 C -0.2080(3) 0.1695(2) 0.4228(3) 0.0266(10) Uani 1 1 d . . . . .
C27 C -0.2953(3) 0.1458(3) 0.4283(3) 0.0360(12) Uani 1 1 d . . . . .
H27A H -0.3139 0.1578 0.4753 0.054 Uiso 1 1 calc GR . . . .
H27B H -0.2943 0.1028 0.4254 0.054 Uiso 1 1 calc GR . . . .
H27C H -0.3345 0.1613 0.3877 0.054 Uiso 1 1 calc GR . . . .
C28 C -0.1375(3) 0.1331(2) 0.4291(3) 0.0241(10) Uani 1 1 d . . . . .
H28 H -0.1451 0.0923 0.4372 0.029 Uiso 1 1 calc R . . . .
C29 C -0.0561(3) 0.1540(2) 0.4240(3) 0.0227(9) Uani 1 1 d . . . . .
C30 C 0.0170(3) 0.1116(2) 0.4316(3) 0.0263(10) Uani 1 1 d . . . . .
H30A H 0.0030 0.0776 0.4608 0.039 Uiso 1 1 calc GR . . . .
H30B H 0.0672 0.1312 0.4562 0.039 Uiso 1 1 calc GR . . . .
H30C H 0.0282 0.0984 0.3826 0.039 Uiso 1 1 calc GR . . . .
C31 C 0.0358(3) 0.2789(2) 0.2582(3) 0.0218(9) Uani 1 1 d . . . . .
C32 C 0.0835(3) 0.3108(2) 0.2127(3) 0.0254(10) Uani 1 1 d . . . . .
H32 H 0.1433 0.3113 0.2226 0.030 Uiso 1 1 calc R . . . .
C33 C 0.0438(4) 0.3418(2) 0.1529(3) 0.0345(13) Uani 1 1 d . . . . .
H33 H 0.0764 0.3638 0.1223 0.041 Uiso 1 1 calc R . . . .
C34 C -0.0436(4) 0.3406(2) 0.1379(3) 0.0362(13) Uani 1 1 d . . . . .
H34 H -0.0706 0.3622 0.0974 0.043 Uiso 1 1 calc R . . . .
C35 C -0.0913(4) 0.3080(3) 0.1821(3) 0.0334(12) Uani 1 1 d . . . . .
H35 H -0.1510 0.3069 0.1716 0.040 Uiso 1 1 calc R . . . .
C36 C -0.0513(3) 0.2767(2) 0.2423(3) 0.0256(10) Uani 1 1 d . . . . .
H36 H -0.0838 0.2539 0.2722 0.031 Uiso 1 1 calc R . . . .
C37 C 0.1161(3) 0.1706(2) 0.3007(3) 0.0207(9) Uani 1 1 d . . . . .
C38 C 0.0682(3) 0.1465(2) 0.2394(3) 0.0246(10) Uani 1 1 d . . . . .
H38 H 0.0220 0.1679 0.2152 0.030 Uiso 1 1 calc R . . . .
C39 C 0.0880(3) 0.0912(2) 0.2136(3) 0.0277(10) Uani 1 1 d . . . . .
H39 H 0.0552 0.0750 0.1718 0.033 Uiso 1 1 calc R . . . .
C40 C 0.1550(3) 0.0598(2) 0.2485(3) 0.0281(11) Uani 1 1 d . . . . .
H40 H 0.1675 0.0217 0.2313 0.034 Uiso 1 1 calc R . . . .
C41 C 0.2044(3) 0.0838(2) 0.3089(3) 0.0250(10) Uani 1 1 d . . . . .
H41 H 0.2508 0.0623 0.3327 0.030 Uiso 1 1 calc R . . . .
C42 C 0.1856(3) 0.1392(2) 0.3343(3) 0.0229(9) Uani 1 1 d . . . . .
H42 H 0.2201 0.1560 0.3747 0.027 Uiso 1 1 calc R . . . .
C43 C 0.1140(3) 0.3697(2) 0.6394(3) 0.0198(9) Uani 1 1 d . . . . .
C44 C 0.0663(3) 0.4213(2) 0.6239(3) 0.0233(9) Uani 1 1 d . . . . .
C45 C 0.0015(3) 0.4247(2) 0.5568(3) 0.0278(10) Uani 1 1 d . . . . .
H45A H 0.0297 0.4207 0.5122 0.042 Uiso 1 1 calc GR . . . .
H45B H -0.0276 0.4627 0.5562 0.042 Uiso 1 1 calc GR . . . .
H45C H -0.0397 0.3929 0.5586 0.042 Uiso 1 1 calc GR . . . .
C46 C 0.0820(3) 0.4704(2) 0.6692(3) 0.0272(10) Uani 1 1 d . . . . .
H46 H 0.0486 0.5046 0.6594 0.033 Uiso 1 1 calc R . . . .
C47 C 0.1450(4) 0.4705(2) 0.7281(3) 0.0314(12) Uani 1 1 d . . . . .
C48 C 0.1640(5) 0.5246(3) 0.7751(4) 0.0468(17) Uani 1 1 d . . . . .
H48A H 0.1270 0.5568 0.7560 0.070 Uiso 1 1 calc GR . . . .
H48B H 0.2230 0.5361 0.7738 0.070 Uiso 1 1 calc GR . . . .
H48C H 0.1542 0.5160 0.8259 0.070 Uiso 1 1 calc GR . . . .
C49 C 0.1932(3) 0.4201(2) 0.7408(3) 0.0281(11) Uani 1 1 d . . . . .
H49 H 0.2368 0.4196 0.7808 0.034 Uiso 1 1 calc R . . . .
C50 C 0.1800(3) 0.3700(2) 0.6972(3) 0.0232(10) Uani 1 1 d . . . . .
C51 C 0.2407(3) 0.3192(2) 0.7120(3) 0.0280(11) Uani 1 1 d . . . . .
H51A H 0.2192 0.2922 0.7472 0.042 Uiso 1 1 calc GR . . . .
H51B H 0.2960 0.3341 0.7326 0.042 Uiso 1 1 calc GR . . . .
H51C H 0.2461 0.2984 0.6659 0.042 Uiso 1 1 calc GR . . . .
C52 C -0.0659(3) 0.2804(2) 0.6236(3) 0.0193(9) Uani 1 1 d . . . . .
C53 C -0.1315(3) 0.2444(2) 0.5920(3) 0.0253(10) Uani 1 1 d . . . . .
H53 H -0.1197 0.2130 0.5605 0.030 Uiso 1 1 calc R . . . .
C54 C -0.2142(3) 0.2546(3) 0.6066(3) 0.0290(11) Uani 1 1 d . . . . .
H54 H -0.2586 0.2303 0.5848 0.035 Uiso 1 1 calc R . . . .
C55 C -0.2318(3) 0.3002(3) 0.6529(3) 0.0295(11) Uani 1 1 d . . . . .
H55 H -0.2879 0.3065 0.6638 0.035 Uiso 1 1 calc R . . . .
C56 C -0.1670(3) 0.3365(2) 0.6833(3) 0.0290(11) Uani 1 1 d . . . . .
H56 H -0.1791 0.3684 0.7140 0.035 Uiso 1 1 calc R . . . .
C57 C -0.0848(3) 0.3264(2) 0.6690(3) 0.0238(10) Uani 1 1 d . . . . .
H57 H -0.0407 0.3512 0.6905 0.029 Uiso 1 1 calc R . . . .
C58 C 0.0805(3) 0.2250(2) 0.6951(3) 0.0215(9) Uani 1 1 d . . . . .
C59 C 0.0519(3) 0.2389(2) 0.7618(3) 0.0248(10) Uani 1 1 d . . . . .
H59 H 0.0093 0.2679 0.7634 0.030 Uiso 1 1 calc R . . . .
C60 C 0.0845(3) 0.2110(2) 0.8264(3) 0.0294(11) Uani 1 1 d . . . . .
H60 H 0.0636 0.2205 0.8715 0.035 Uiso 1 1 calc R . . . .
C61 C 0.1476(3) 0.1692(2) 0.8251(3) 0.0306(11) Uani 1 1 d . . . . .
H61 H 0.1704 0.1502 0.8692 0.037 Uiso 1 1 calc R . . . .
C62 C 0.1770(4) 0.1556(2) 0.7586(3) 0.0328(12) Uani 1 1 d . . . . .
H62 H 0.2205 0.1272 0.7573 0.039 Uiso 1 1 calc R . . . .
C63 C 0.1439(3) 0.1828(2) 0.6945(3) 0.0270(10) Uani 1 1 d . . . . .
H63 H 0.1645 0.1728 0.6493 0.032 Uiso 1 1 calc R . . . .
C64 C 0.1768(5) 0.5409(3) -0.0077(4) 0.0476(16) Uani 1 1 d . . . . .
H64A H 0.2330 0.5334 0.0183 0.071 Uiso 1 1 calc GR . . . .
H64B H 0.1795 0.5742 -0.0413 0.071 Uiso 1 1 calc GR . . . .
H64C H 0.1573 0.5059 -0.0360 0.071 Uiso 1 1 calc GR . . . .
C65 C 0.1162(4) 0.5548(3) 0.0473(3) 0.0341(12) Uani 1 1 d . . . . .
C66 C 0.0989(4) 0.6127(3) 0.0661(3) 0.0341(12) Uani 1 1 d . . . . .
H66 H 0.1248 0.6441 0.0430 0.041 Uiso 1 1 calc R . . . .
C67 C 0.0447(4) 0.6248(3) 0.1179(3) 0.0398(13) Uani 1 1 d . . . . .
H67 H 0.0325 0.6645 0.1288 0.048 Uiso 1 1 calc R . . . .
C68 C 0.0079(4) 0.5800(4) 0.1542(4) 0.0490(17) Uani 1 1 d . . . . .
H68 H -0.0278 0.5885 0.1910 0.059 Uiso 1 1 calc R . . . .
C69 C 0.0243(4) 0.5220(3) 0.1354(5) 0.054(2) Uani 1 1 d . . . . .
H69 H -0.0015 0.4907 0.1589 0.065 Uiso 1 1 calc R . . . .
C70 C 0.0777(4) 0.5096(3) 0.0831(4) 0.0485(17) Uani 1 1 d . . . . .
H70 H 0.0884 0.4699 0.0713 0.058 Uiso 1 1 calc R . . . .
C71 C 0.4641(5) 0.5483(3) 0.8914(3) 0.0435(14) Uani 1 1 d . . . . .
H71A H 0.5177 0.5324 0.9147 0.065 Uiso 1 1 calc GR . . . .
H71B H 0.4173 0.5305 0.9138 0.065 Uiso 1 1 calc GR . . . .
H71C H 0.4632 0.5910 0.8983 0.065 Uiso 1 1 calc GR . . . .
C72 C 0.4548(4) 0.5345(3) 0.8102(3) 0.0332(12) Uani 1 1 d . . . . .
C73 C 0.4976(3) 0.5679(2) 0.7629(3) 0.0318(11) Uani 1 1 d . . . . .
H73 H 0.5332 0.5990 0.7822 0.038 Uiso 1 1 calc R . . . .
C74 C 0.4893(3) 0.5565(2) 0.6881(3) 0.0313(11) Uani 1 1 d . . . . .
H74 H 0.5196 0.5794 0.6566 0.038 Uiso 1 1 calc R . . . .
C75 C 0.4369(4) 0.5118(3) 0.6592(3) 0.0361(12) Uani 1 1 d . . . . .
H75 H 0.4299 0.5045 0.6077 0.043 Uiso 1 1 calc R . . . .
C76 C 0.3947(4) 0.4778(3) 0.7057(3) 0.0389(13) Uani 1 1 d . . . . .
H76 H 0.3593 0.4466 0.6861 0.047 Uiso 1 1 calc R . . . .
C77 C 0.4036(4) 0.4888(3) 0.7807(3) 0.0352(12) Uani 1 1 d . . . . .
H77 H 0.3746 0.4650 0.8122 0.042 Uiso 1 1 calc R . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Cl1 2.5967(11) . ?
U1 P1 2.9486(11) . ?
U1 P2 2.8786(11) . ?
U1 P3 2.9334(12) . ?
U1 N1 2.261(4) . ?
U1 N2 2.287(3) . ?
U1 N3 2.256(4) . ?
P1 N1 1.693(4) . ?
P1 C10 1.831(5) . ?
P1 C16 1.833(5) . ?
P2 N2 1.688(4) . ?
P2 C31 1.836(5) . ?
P2 C37 1.824(5) . ?
P3 N3 1.697(4) . ?
P3 C52 1.833(5) . ?
P3 C58 1.844(5) . ?
N1 C1 1.431(6) . ?
N2 C22 1.431(6) . ?
N3 C43 1.438(6) . ?
C1 C2 1.416(6) . ?
C1 C8 1.411(7) . ?
C2 C3 1.507(7) . ?
C2 C4 1.395(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.390(8) . ?
C5 C6 1.510(7) . ?
C5 C7 1.402(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.392(7) . ?
C8 C9 1.509(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.391(7) . ?
C10 C15 1.403(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(7) . ?
C16 C21 1.385(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(7) . ?
C22 C29 1.409(7) . ?
C23 C24 1.497(7) . ?
C23 C25 1.393(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.389(8) . ?
C26 C27 1.509(7) . ?
C26 C28 1.391(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.396(7) . ?
C29 C30 1.508(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.394(7) . ?
C31 C36 1.388(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(7) . ?
C37 C42 1.399(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.411(7) . ?
C43 C50 1.404(7) . ?
C44 C45 1.513(7) . ?
C44 C46 1.395(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.386(8) . ?
C47 C48 1.511(7) . ?
C47 C49 1.387(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.392(7) . ?
C50 C51 1.513(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.401(7) . ?
C52 C57 1.391(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.395(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(7) . ?
C58 C63 1.396(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.378(8) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C65 1.506(10) . ?
C65 C66 1.398(9) . ?
C65 C70 1.398(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.382(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.396(12) . ?
C69 H69 0.9500 . ?
C69 C70 1.381(12) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.508(8) . ?
C72 C73 1.388(8) . ?
C72 C77 1.393(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.384(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.383(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.380(9) . ?
C76 H76 0.9500 . ?
C76 C77 1.386(9) . ?
C77 H77 0.9500 . ?

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
Cl1 U1 P1 94.69(3) . . ?
Cl1 U1 P2 95.05(3) . . ?
Cl1 U1 P3 90.59(3) . . ?
P2 U1 P1 117.14(3) . . ?
P2 U1 P3 122.68(3) . . ?
P3 U1 P1 119.13(3) . . ?
N1 U1 Cl1 103.00(10) . . ?
N1 U1 P1 34.87(10) . . ?
N1 U1 P2 82.55(10) . . ?
N1 U1 P3 150.52(10) . . ?
N1 U1 N2 114.82(14) . . ?
N2 U1 Cl1 101.69(10) . . ?
N2 U1 P1 148.97(10) . . ?
N2 U1 P2 35.90(10) . . ?
N2 U1 P3 87.13(10) . . ?
N3 U1 Cl1 104.95(10) . . ?
N3 U1 P1 85.66(10) . . ?
N3 U1 P2 148.49(9) . . ?
N3 U1 P3 35.20(10) . . ?
N3 U1 N1 115.33(13) . . ?
N3 U1 N2 114.65(13) . . ?
N1 P1 U1 49.78(13) . . ?
N1 P1 C10 108.5(2) . . ?
N1 P1 C16 111.0(2) . . ?
C10 P1 U1 130.43(16) . . ?
C10 P1 C16 103.1(2) . . ?
C16 P1 U1 125.67(16) . . ?
N2 P2 U1 52.57(12) . . ?
N2 P2 C31 111.2(2) . . ?
N2 P2 C37 112.8(2) . . ?
C31 P2 U1 129.86(15) . . ?
C37 P2 U1 128.04(16) . . ?
C37 P2 C31 102.1(2) . . ?
N3 P3 U1 50.04(13) . . ?
N3 P3 C52 111.0(2) . . ?
N3 P3 C58 111.1(2) . . ?
C52 P3 U1 132.25(15) . . ?
C52 P3 C58 101.0(2) . . ?
C58 P3 U1 126.27(16) . . ?
P1 N1 U1 95.35(18) . . ?
C1 N1 U1 140.1(3) . . ?
C1 N1 P1 124.6(3) . . ?
P2 N2 U1 91.53(16) . . ?
C22 N2 U1 138.8(3) . . ?
C22 N2 P2 129.6(3) . . ?
P3 N3 U1 94.75(16) . . ?
C43 N3 U1 139.2(3) . . ?
C43 N3 P3 125.8(3) . . ?
C2 C1 N1 119.4(4) . . ?
C8 C1 N1 120.9(4) . . ?
C8 C1 C2 119.6(4) . . ?
C1 C2 C3 121.1(4) . . ?
C4 C2 C1 118.9(5) . . ?
C4 C2 C3 119.9(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 118.8 . . ?
C5 C4 C2 122.4(4) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 C7 117.5(5) . . ?
C7 C5 C6 121.1(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 118.8 . . ?
C8 C7 C5 122.4(5) . . ?
C8 C7 H7 118.8 . . ?
C1 C8 C9 122.0(4) . . ?
C7 C8 C1 118.9(4) . . ?
C7 C8 C9 119.0(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 116.1(4) . . ?
C11 C10 C15 119.3(4) . . ?
C15 C10 P1 124.5(4) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C17 C16 P1 116.5(4) . . ?
C21 C16 P1 125.3(4) . . ?
C21 C16 C17 118.1(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.1(5) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 121.3(5) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 N2 118.6(4) . . ?
C23 C22 C29 120.1(4) . . ?
C29 C22 N2 121.2(4) . . ?
C22 C23 C24 121.7(4) . . ?
C25 C23 C22 118.8(5) . . ?
C25 C23 C24 119.5(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25 118.6 . . ?
C26 C25 C23 122.8(5) . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C27 121.3(5) . . ?
C25 C26 C28 117.0(5) . . ?
C28 C26 C27 121.6(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28 118.6 . . ?
C26 C28 C29 122.7(5) . . ?
C29 C28 H28 118.6 . . ?
C22 C29 C30 122.1(4) . . ?
C28 C29 C22 118.5(5) . . ?
C28 C29 C30 119.4(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P2 116.2(4) . . ?
C36 C31 P2 124.0(4) . . ?
C36 C31 C32 119.7(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(5) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(5) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 120.1(5) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 P2 123.0(4) . . ?
C38 C37 C42 119.1(5) . . ?
C42 C37 P2 117.9(4) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(5) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(5) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(5) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.5(5) . . ?
C41 C42 H42 119.8 . . ?
C44 C43 N3 118.8(4) . . ?
C50 C43 N3 121.7(4) . . ?
C50 C43 C44 119.2(4) . . ?
C43 C44 C45 120.5(4) . . ?
C46 C44 C43 119.3(5) . . ?
C46 C44 C45 120.1(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46 119.0 . . ?
C47 C46 C44 122.0(5) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C48 121.6(6) . . ?
C46 C47 C49 117.8(5) . . ?
C49 C47 C48 120.6(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49 118.7 . . ?
C47 C49 C50 122.5(5) . . ?
C50 C49 H49 118.7 . . ?
C43 C50 C51 122.7(4) . . ?
C49 C50 C43 119.1(5) . . ?
C49 C50 C51 118.2(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 P3 116.5(4) . . ?
C57 C52 P3 124.3(4) . . ?
C57 C52 C53 119.0(4) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(5) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.7(5) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(5) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 H57 119.6 . . ?
C56 C57 C52 120.8(5) . . ?
C56 C57 H57 119.6 . . ?
C59 C58 P3 124.1(4) . . ?
C59 C58 C63 118.4(5) . . ?
C63 C58 P3 117.5(4) . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 121.0(5) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(5) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.5 . . ?
C60 C61 C62 119.1(5) . . ?
C62 C61 H61 120.5 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.7(5) . . ?
C63 C62 H62 119.6 . . ?
C58 C63 H63 119.7 . . ?
C62 C63 C58 120.7(5) . . ?
C62 C63 H63 119.7 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
C66 C65 C64 121.5(6) . . ?
C70 C65 C64 120.6(6) . . ?
C70 C65 C66 117.8(6) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121.0(6) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 119.5 . . ?
C66 C67 C68 120.9(7) . . ?
C68 C67 H67 119.5 . . ?
C67 C68 H68 120.8 . . ?
C67 C68 C69 118.5(7) . . ?
C69 C68 H68 120.8 . . ?
C68 C69 H69 119.6 . . ?
C70 C69 C68 120.7(6) . . ?
C70 C69 H69 119.6 . . ?
C65 C70 H70 119.5 . . ?
C69 C70 C65 121.0(7) . . ?
C69 C70 H70 119.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C73 C72 C71 120.0(5) . . ?
C73 C72 C77 118.4(6) . . ?
C77 C72 C71 121.6(6) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 121.0(5) . . ?
C74 C73 H73 119.5 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.1(5) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.6(6) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 119.8 . . ?
C75 C76 C77 120.4(6) . . ?
C77 C76 H76 119.8 . . ?
C72 C77 H77 119.8 . . ?
C76 C77 C72 120.5(6) . . ?
C76 C77 H77 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 P1 N1 C1 -179.1(4) . . . . ?
U1 P1 C10 C11 74.1(4) . . . . ?
U1 P1 C10 C15 -102.1(4) . . . . ?
U1 P1 C16 C17 -29.3(5) . . . . ?
U1 P1 C16 C21 153.8(4) . . . . ?
U1 P2 N2 C22 179.9(5) . . . . ?
U1 P2 C31 C32 90.1(4) . . . . ?
U1 P2 C31 C36 -89.1(4) . . . . ?
U1 P2 C37 C38 156.6(3) . . . . ?
U1 P2 C37 C42 -25.5(5) . . . . ?
U1 P3 N3 C43 -175.7(4) . . . . ?
U1 P3 C52 C53 85.3(4) . . . . ?
U1 P3 C52 C57 -99.0(4) . . . . ?
U1 P3 C58 C59 145.5(4) . . . . ?
U1 P3 C58 C63 -33.5(5) . . . . ?
U1 N1 C1 C2 88.2(6) . . . . ?
U1 N1 C1 C8 -89.2(6) . . . . ?
U1 N2 C22 C23 78.6(6) . . . . ?
U1 N2 C22 C29 -97.4(5) . . . . ?
U1 N3 C43 C44 85.7(6) . . . . ?
U1 N3 C43 C50 -88.0(6) . . . . ?
P1 N1 C1 C2 -93.2(5) . . . . ?
P1 N1 C1 C8 89.4(5) . . . . ?
P1 C10 C11 C12 -175.2(4) . . . . ?
P1 C10 C15 C14 174.6(4) . . . . ?
P1 C16 C17 C18 179.3(5) . . . . ?
P1 C16 C21 C20 179.8(4) . . . . ?
P2 N2 C22 C23 -101.3(5) . . . . ?
P2 N2 C22 C29 82.7(6) . . . . ?
P2 C31 C32 C33 -177.2(4) . . . . ?
P2 C31 C36 C35 177.0(4) . . . . ?
P2 C37 C38 C39 179.8(4) . . . . ?
P2 C37 C42 C41 179.3(4) . . . . ?
P3 N3 C43 C44 -100.9(5) . . . . ?
P3 N3 C43 C50 85.3(5) . . . . ?
P3 C52 C53 C54 175.4(4) . . . . ?
P3 C52 C57 C56 -175.3(4) . . . . ?
P3 C58 C59 C60 -179.9(4) . . . . ?
P3 C58 C63 C62 179.2(4) . . . . ?
N1 P1 C10 C11 126.6(4) . . . . ?
N1 P1 C10 C15 -49.7(5) . . . . ?
N1 P1 C16 C17 -84.1(4) . . . . ?
N1 P1 C16 C21 99.0(4) . . . . ?
N1 C1 C2 C3 -7.5(7) . . . . ?
N1 C1 C2 C4 176.6(4) . . . . ?
N1 C1 C8 C7 -178.4(4) . . . . ?
N1 C1 C8 C9 4.4(7) . . . . ?
N2 P2 C31 C32 148.4(4) . . . . ?
N2 P2 C31 C36 -30.8(5) . . . . ?
N2 P2 C37 C38 97.2(4) . . . . ?
N2 P2 C37 C42 -84.9(4) . . . . ?
N2 C22 C23 C24 -1.9(7) . . . . ?
N2 C22 C23 C25 -179.5(4) . . . . ?
N2 C22 C29 C28 178.2(4) . . . . ?
N2 C22 C29 C30 -0.7(7) . . . . ?
N3 P3 C52 C53 139.8(4) . . . . ?
N3 P3 C52 C57 -44.5(5) . . . . ?
N3 P3 C58 C59 90.3(4) . . . . ?
N3 P3 C58 C63 -88.7(4) . . . . ?
N3 C43 C44 C45 -0.9(7) . . . . ?
N3 C43 C44 C46 -178.0(4) . . . . ?
N3 C43 C50 C49 177.9(4) . . . . ?
N3 C43 C50 C51 1.0(7) . . . . ?
C1 C2 C4 C5 3.1(7) . . . . ?
C2 C1 C8 C7 4.2(7) . . . . ?
C2 C1 C8 C9 -173.0(4) . . . . ?
C2 C4 C5 C6 -179.6(5) . . . . ?
C2 C4 C5 C7 1.4(7) . . . . ?
C3 C2 C4 C5 -172.8(5) . . . . ?
C4 C5 C7 C8 -3.2(7) . . . . ?
C5 C7 C8 C1 0.4(7) . . . . ?
C5 C7 C8 C9 177.7(4) . . . . ?
C6 C5 C7 C8 177.8(5) . . . . ?
C8 C1 C2 C3 169.9(4) . . . . ?
C8 C1 C2 C4 -5.9(7) . . . . ?
C10 P1 N1 U1 -127.80(19) . . . . ?
C10 P1 N1 C1 53.1(4) . . . . ?
C10 P1 C16 C17 159.9(4) . . . . ?
C10 P1 C16 C21 -17.0(5) . . . . ?
C10 C11 C12 C13 0.0(8) . . . . ?
C11 C10 C15 C14 -1.5(7) . . . . ?
C11 C12 C13 C14 -1.1(8) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C13 C14 C15 C10 0.5(7) . . . . ?
C15 C10 C11 C12 1.2(7) . . . . ?
C16 P1 N1 U1 119.6(2) . . . . ?
C16 P1 N1 C1 -59.5(4) . . . . ?
C16 P1 C10 C11 -115.7(4) . . . . ?
C16 P1 C10 C15 68.1(4) . . . . ?
C16 C17 C18 C19 2.6(10) . . . . ?
C17 C16 C21 C20 2.9(8) . . . . ?
C17 C18 C19 C20 -1.0(9) . . . . ?
C18 C19 C20 C21 0.4(8) . . . . ?
C19 C20 C21 C16 -1.4(8) . . . . ?
C21 C16 C17 C18 -3.5(8) . . . . ?
C22 C23 C25 C26 1.6(7) . . . . ?
C23 C22 C29 C28 2.2(7) . . . . ?
C23 C22 C29 C30 -176.7(4) . . . . ?
C23 C25 C26 C27 178.9(5) . . . . ?
C23 C25 C26 C28 1.4(7) . . . . ?
C24 C23 C25 C26 -176.0(5) . . . . ?
C25 C26 C28 C29 -2.7(7) . . . . ?
C26 C28 C29 C22 0.9(7) . . . . ?
C26 C28 C29 C30 179.9(5) . . . . ?
C27 C26 C28 C29 179.8(5) . . . . ?
C29 C22 C23 C24 174.1(5) . . . . ?
C29 C22 C23 C25 -3.4(7) . . . . ?
C31 P2 N2 U1 -124.64(18) . . . . ?
C31 P2 N2 C22 55.3(4) . . . . ?
C31 P2 C37 C38 -22.3(5) . . . . ?
C31 P2 C37 C42 155.6(4) . . . . ?
C31 C32 C33 C34 -0.6(8) . . . . ?
C32 C31 C36 C35 -2.2(7) . . . . ?
C32 C33 C34 C35 -0.7(8) . . . . ?
C33 C34 C35 C36 0.6(8) . . . . ?
C34 C35 C36 C31 0.8(8) . . . . ?
C36 C31 C32 C33 2.1(7) . . . . ?
C37 P2 N2 U1 121.34(19) . . . . ?
C37 P2 N2 C22 -58.7(4) . . . . ?
C37 P2 C31 C32 -91.0(4) . . . . ?
C37 P2 C31 C36 89.8(4) . . . . ?
C37 C38 C39 C40 0.1(8) . . . . ?
C38 C37 C42 C41 -2.7(7) . . . . ?
C38 C39 C40 C41 -1.3(8) . . . . ?
C39 C40 C41 C42 0.5(8) . . . . ?
C40 C41 C42 C37 1.5(8) . . . . ?
C42 C37 C38 C39 1.9(7) . . . . ?
C43 C44 C46 C47 1.8(8) . . . . ?
C44 C43 C50 C49 4.1(7) . . . . ?
C44 C43 C50 C51 -172.8(5) . . . . ?
C44 C46 C47 C48 177.5(5) . . . . ?
C44 C46 C47 C49 0.4(8) . . . . ?
C45 C44 C46 C47 -175.3(5) . . . . ?
C46 C47 C49 C50 -0.4(8) . . . . ?
C47 C49 C50 C43 -1.9(8) . . . . ?
C47 C49 C50 C51 175.1(5) . . . . ?
C48 C47 C49 C50 -177.5(5) . . . . ?
C50 C43 C44 C45 173.0(5) . . . . ?
C50 C43 C44 C46 -4.1(7) . . . . ?
C52 P3 N3 U1 -128.20(19) . . . . ?
C52 P3 N3 C43 56.1(4) . . . . ?
C52 P3 C58 C59 -27.4(5) . . . . ?
C52 P3 C58 C63 153.6(4) . . . . ?
C52 C53 C54 C55 -0.4(8) . . . . ?
C53 C52 C57 C56 0.4(7) . . . . ?
C53 C54 C55 C56 1.5(8) . . . . ?
C54 C55 C56 C57 -1.7(8) . . . . ?
C55 C56 C57 C52 0.7(8) . . . . ?
C57 C52 C53 C54 -0.5(7) . . . . ?
C58 P3 N3 U1 120.3(2) . . . . ?
C58 P3 N3 C43 -55.4(4) . . . . ?
C58 P3 C52 C53 -102.4(4) . . . . ?
C58 P3 C52 C57 73.3(4) . . . . ?
C58 C59 C60 C61 1.0(8) . . . . ?
C59 C58 C63 C62 0.1(8) . . . . ?
C59 C60 C61 C62 -0.4(8) . . . . ?
C60 C61 C62 C63 -0.3(8) . . . . ?
C61 C62 C63 C58 0.5(8) . . . . ?
C63 C58 C59 C60 -0.9(7) . . . . ?
C64 C65 C66 C67 -178.5(6) . . . . ?
C64 C65 C70 C69 177.8(6) . . . . ?
C65 C66 C67 C68 1.9(9) . . . . ?
C66 C65 C70 C69 0.0(9) . . . . ?
C66 C67 C68 C69 -2.3(10) . . . . ?
C67 C68 C69 C70 1.5(10) . . . . ?
C68 C69 C70 C65 -0.4(10) . . . . ?
C70 C65 C66 C67 -0.7(8) . . . . ?
C71 C72 C73 C74 -179.2(5) . . . . ?
C71 C72 C77 C76 178.6(6) . . . . ?
C72 C73 C74 C75 0.9(8) . . . . ?
C73 C72 C77 C76 -1.2(9) . . . . ?
C73 C74 C75 C76 -1.6(9) . . . . ?
C74 C75 C76 C77 1.0(9) . . . . ?
C75 C76 C77 C72 0.4(9) . . . . ?
C77 C72 C73 C74 0.5(8) . . . . ?

__nottingham_internal_coll_name  UAAALA
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 6 -11 0.0968 1.0007 6.0011 -11.0002 0.0602 0.8957 0.4677
8 3 -8 0.1127 8.0002 3.0013 -8.0001 -0.5795 0.4844 0.6438
4 14 1 0.1488 4.0002 13.9993 1.0000 -0.6949 0.6185 -0.4451
-8 -4 8 0.0957 -8.0002 -4.0013 8.0001 0.6017 -0.5363 -0.6064
-4 9 9 0.1676 -4.0000 8.9981 9.0001 -0.0711 0.0304 -1.0140
-6 -12 3 0.1363 -6.0003 -12.0001 3.0001 0.7275 -0.7057 0.0616
-9 2 -5 0.1201 -8.9994 2.0000 -5.0002 0.8930 0.4947 -0.0886
8 -1 6 0.0951 7.9994 -1.0002 6.0002 -0.8510 -0.4839 -0.0434
2 6 11 0.1436 1.9996 5.9984 11.0002 -0.5953 -0.3133 -0.8128
8 -8 -4 0.1451 7.9997 -7.9986 -3.9999 -0.4390 -0.3033 0.8166
-1 -6 -11 0.1677 -0.9996 -5.9983 -11.0002 0.5054 0.3001 0.8476
1 -14 4 0.1400 0.9994 -13.9997 4.0002 0.1170 -0.9565 0.3199
-2 10 -8 0.1034 -1.9993 10.0004 -8.0002 0.1642 0.9798 0.0343
1 5 -11 0.0914 1.0006 5.0012 -11.0002 0.0823 0.8439 0.5051

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_[Li(MesNPPh2)(OEt2)2]
_database_code_depnum_ccdc_archive 'CCDC 1508433'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OAAALA
_nottingham_internal_coll_number 11434
_nottingham_internal_coll_client AA/STL
_nottingham_internal_coll_type   sphere
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_frame_time 35
_nottingham_internal_coll_frame_width 0.3
_nottingham_internal_coll_user   AA
_nottingham_internal_coll_date   17/5/2012
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 18/05/2012
_nottingham_internal_process_user AA
_nottingham_internal_solution_date 18/05/2012
_nottingham_internal_solution_user AA
_nottingham_internal_refinement_date 29/09/2016
_nottingham_internal_refinement_user AA/AW
_nottingham_internal_validation_date 29/09/2016
_nottingham_internal_validation_user AW
_nottingham_internal_archive_date ?
_refine_special_details          ?
_audit_creation_date             2016-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H41 Li N O2 P'
_chemical_formula_sum            'C29 H41 Li N O2 P'
_chemical_formula_weight         473.54
_chemical_melting_point          ?
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'
Li Li -0.0003 0.0001 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.3727(19)
_cell_length_b                   9.1104(9)
_cell_length_c                   16.2220(16)
_cell_angle_alpha                90
_cell_angle_beta                 105.113(2)
_cell_angle_gamma                90
_cell_volume                     2764.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8850
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2007/2 (Bruker,2007) was used for absorption correction.
wR2(int) was 0.0379 before and 0.0320 after correction.
The Ratio of minimum to maximum transmission is 0.8763.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       TABET
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16708
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5744
_reflns_number_total             6308
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         6308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+0.8970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1058
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C),
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.20233(2) 0.82134(3) 0.45756(2) 0.01739(9) Uani 1 1 d . . . . .
O1 O 0.34701(5) 0.73960(10) 0.26449(6) 0.02330(19) Uani 1 1 d . . . . .
O2 O 0.20745(5) 0.92068(10) 0.19440(6) 0.02239(19) Uani 1 1 d . . . . .
N1 N 0.27031(5) 0.81507(11) 0.41323(6) 0.0178(2) Uani 1 1 d . . . . .
C1 C 0.33790(6) 0.78109(13) 0.46916(7) 0.0175(2) Uani 1 1 d . . . . .
C2 C 0.38767(6) 0.89338(13) 0.50248(8) 0.0191(2) Uani 1 1 d . . . . .
C3 C 0.36733(7) 1.05198(14) 0.48322(9) 0.0236(3) Uani 1 1 d . . . . .
H3A H 0.3499 1.0654 0.4213 0.035 Uiso 1 1 calc GR . . . .
H3B H 0.4093 1.1144 0.5053 0.035 Uiso 1 1 calc GR . . . .
H3C H 0.3296 1.0791 0.5105 0.035 Uiso 1 1 calc GR . . . .
C4 C 0.45522(6) 0.85805(14) 0.55508(8) 0.0212(2) Uani 1 1 d . . . . .
H4 H 0.4882 0.9349 0.5762 0.025 Uiso 1 1 calc R . . . .
C5 C 0.47550(6) 0.71414(14) 0.57740(8) 0.0215(2) Uani 1 1 d . . . . .
C6 C 0.54778(7) 0.67786(16) 0.63674(9) 0.0267(3) Uani 1 1 d . . . . .
H6A H 0.5416 0.6451 0.6919 0.040 Uiso 1 1 calc GR . . . .
H6B H 0.5782 0.7655 0.6451 0.040 Uiso 1 1 calc GR . . . .
H6C H 0.5704 0.5996 0.6116 0.040 Uiso 1 1 calc GR . . . .
C7 C 0.42648(6) 0.60350(14) 0.54397(8) 0.0208(2) Uani 1 1 d . . . . .
H7 H 0.4393 0.5043 0.5584 0.025 Uiso 1 1 calc R . . . .
C8 C 0.35906(6) 0.63385(13) 0.48995(7) 0.0191(2) Uani 1 1 d . . . . .
C9 C 0.30965(6) 0.50891(13) 0.45347(8) 0.0219(2) Uani 1 1 d . . . . .
H9A H 0.2625 0.5269 0.4632 0.033 Uiso 1 1 calc GR . . . .
H9B H 0.3293 0.4171 0.4814 0.033 Uiso 1 1 calc GR . . . .
H9C H 0.3050 0.5014 0.3920 0.033 Uiso 1 1 calc GR . . . .
C10 C 0.12815(6) 0.74495(13) 0.37216(8) 0.0190(2) Uani 1 1 d . . . . .
C11 C 0.14163(6) 0.64472(13) 0.31327(8) 0.0207(2) Uani 1 1 d . . . . .
H11 H 0.1896 0.6168 0.3170 0.025 Uiso 1 1 calc R . . . .
C12 C 0.08654(7) 0.58434(14) 0.24895(8) 0.0246(3) Uani 1 1 d . . . . .
H12 H 0.0973 0.5168 0.2095 0.030 Uiso 1 1 calc R . . . .
C13 C 0.01614(7) 0.62277(14) 0.24260(9) 0.0273(3) Uani 1 1 d . . . . .
H13 H -0.0215 0.5831 0.1985 0.033 Uiso 1 1 calc R . . . .
C14 C 0.00145(7) 0.72000(14) 0.30159(9) 0.0273(3) Uani 1 1 d . . . . .
H14 H -0.0467 0.7464 0.2980 0.033 Uiso 1 1 calc R . . . .
C15 C 0.05640(6) 0.77948(14) 0.36609(9) 0.0232(3) Uani 1 1 d . . . . .
H15 H 0.0451 0.8444 0.4066 0.028 Uiso 1 1 calc R . . . .
C16 C 0.16913(6) 1.01429(13) 0.44638(8) 0.0194(2) Uani 1 1 d . . . . .
C17 C 0.12681(6) 1.06645(15) 0.49808(8) 0.0242(3) Uani 1 1 d . . . . .
H17 H 0.1151 1.0027 0.5388 0.029 Uiso 1 1 calc R . . . .
C18 C 0.10154(7) 1.21036(15) 0.49081(9) 0.0276(3) Uani 1 1 d . . . . .
H18 H 0.0722 1.2433 0.5258 0.033 Uiso 1 1 calc R . . . .
C19 C 0.11907(7) 1.30552(14) 0.43271(9) 0.0271(3) Uani 1 1 d . . . . .
H19 H 0.1018 1.4036 0.4276 0.033 Uiso 1 1 calc R . . . .
C20 C 0.16197(6) 1.25648(14) 0.38212(9) 0.0243(3) Uani 1 1 d . . . . .
H20 H 0.1747 1.3215 0.3427 0.029 Uiso 1 1 calc R . . . .
C21 C 0.18653(6) 1.11221(13) 0.38895(8) 0.0207(2) Uani 1 1 d . . . . .
H21 H 0.2157 1.0799 0.3537 0.025 Uiso 1 1 calc R . . . .
C22 C 0.13344(7) 0.96398(15) 0.17821(8) 0.0255(3) Uani 1 1 d . . . . .
H22A H 0.1299 1.0718 0.1705 0.031 Uiso 1 1 calc R . . . .
H22B H 0.1159 0.9390 0.2286 0.031 Uiso 1 1 calc R . . . .
C23 C 0.08613(7) 0.89053(17) 0.10010(9) 0.0318(3) Uani 1 1 d . . . . .
H23A H 0.1025 0.9168 0.0497 0.048 Uiso 1 1 calc GR . . . .
H23B H 0.0367 0.9234 0.0922 0.048 Uiso 1 1 calc GR . . . .
H23C H 0.0886 0.7838 0.1078 0.048 Uiso 1 1 calc GR . . . .
C24 C 0.24420(7) 0.99214(15) 0.13895(8) 0.0253(3) Uani 1 1 d . . . . .
H24A H 0.2104 1.0079 0.0823 0.030 Uiso 1 1 calc R . . . .
H24B H 0.2832 0.9278 0.1311 0.030 Uiso 1 1 calc R . . . .
C25 C 0.27512(10) 1.13790(18) 0.17493(13) 0.0453(4) Uani 1 1 d . . . . .
H25A H 0.3019 1.1811 0.1374 0.068 Uiso 1 1 calc GR . . . .
H25B H 0.3072 1.1230 0.2319 0.068 Uiso 1 1 calc GR . . . .
H25C H 0.2363 1.2042 0.1789 0.068 Uiso 1 1 calc GR . . . .
C26 C 0.34368(7) 0.63691(15) 0.19618(8) 0.0252(3) Uani 1 1 d . . . . .
H26A H 0.3856 0.5708 0.2108 0.030 Uiso 1 1 calc R . . . .
H26B H 0.3441 0.6902 0.1431 0.030 Uiso 1 1 calc R . . . .
C27 C 0.27593(8) 0.54904(16) 0.18298(9) 0.0303(3) Uani 1 1 d . . . . .
H27A H 0.2726 0.4794 0.1361 0.045 Uiso 1 1 calc GR . . . .
H27B H 0.2347 0.6153 0.1688 0.045 Uiso 1 1 calc GR . . . .
H27C H 0.2764 0.4952 0.2354 0.045 Uiso 1 1 calc GR . . . .
C28 C 0.41042(7) 0.82882(15) 0.28353(9) 0.0258(3) Uani 1 1 d . . . . .
H28A H 0.4030 0.9148 0.3176 0.031 Uiso 1 1 calc R . . . .
H28B H 0.4185 0.8657 0.2294 0.031 Uiso 1 1 calc R . . . .
C29 C 0.47627(7) 0.74637(16) 0.33242(9) 0.0306(3) Uani 1 1 d . . . . .
H29A H 0.4859 0.6650 0.2975 0.046 Uiso 1 1 calc GR . . . .
H29B H 0.4682 0.7077 0.3855 0.046 Uiso 1 1 calc GR . . . .
H29C H 0.5174 0.8131 0.3459 0.046 Uiso 1 1 calc GR . . . .
Li1 Li 0.26297(12) 0.8152(2) 0.29276(14) 0.0239(4) Uani 1 1 d . . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.6580(10) . ?
P1 C10 1.8523(12) . ?
P1 C16 1.8642(13) . ?
O1 C26 1.4387(15) . ?
O1 C28 1.4378(16) . ?
O1 Li1 1.930(2) . ?
O2 C22 1.4437(14) . ?
O2 C24 1.4399(15) . ?
O2 Li1 1.932(2) . ?
N1 C1 1.4191(14) . ?
N1 Li1 1.922(2) . ?
C1 C2 1.4130(16) . ?
C1 C8 1.4174(17) . ?
C2 C3 1.5087(17) . ?
C2 C4 1.4007(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.3893(18) . ?
C5 C6 1.5146(17) . ?
C5 C7 1.3941(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.3977(16) . ?
C8 C9 1.5055(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.3944(17) . ?
C10 C15 1.4034(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.3963(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3855(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.3932(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.4001(17) . ?
C16 C21 1.3932(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.3937(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.3854(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.3925(17) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5125(19) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.510(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.5041(19) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.5143(18) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
N1 P1 C10 102.22(5) . . ?
N1 P1 C16 106.45(5) . . ?
C10 P1 C16 95.79(5) . . ?
C26 O1 Li1 122.95(10) . . ?
C28 O1 C26 113.41(10) . . ?
C28 O1 Li1 118.27(10) . . ?
C22 O2 Li1 126.79(10) . . ?
C24 O2 C22 113.09(9) . . ?
C24 O2 Li1 118.78(10) . . ?
P1 N1 Li1 125.77(9) . . ?
C1 N1 P1 115.79(8) . . ?
C1 N1 Li1 117.48(10) . . ?
C2 C1 N1 120.70(11) . . ?
C2 C1 C8 117.90(11) . . ?
C8 C1 N1 121.33(10) . . ?
C1 C2 C3 119.92(11) . . ?
C4 C2 C1 120.17(11) . . ?
C4 C2 C3 119.89(11) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 118.9 . . ?
C5 C4 C2 122.10(11) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 121.56(11) . . ?
C4 C5 C7 117.60(11) . . ?
C7 C5 C6 120.84(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 119.0 . . ?
C5 C7 C8 122.09(11) . . ?
C8 C7 H7 119.0 . . ?
C1 C8 C9 120.48(10) . . ?
C7 C8 C1 120.10(11) . . ?
C7 C8 C9 119.42(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 120.74(9) . . ?
C11 C10 C15 117.24(11) . . ?
C15 C10 P1 121.96(10) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.78(11) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.12(12) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.03(12) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.84(12) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 120.95(12) . . ?
C14 C15 H15 119.5 . . ?
C17 C16 P1 120.18(10) . . ?
C21 C16 P1 122.10(9) . . ?
C21 C16 C17 117.70(11) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.08(12) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.20(12) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.48(12) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.17(12) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.3 . . ?
C20 C21 C16 121.36(12) . . ?
C20 C21 H21 119.3 . . ?
O2 C22 H22A 109.0 . . ?
O2 C22 H22B 109.0 . . ?
O2 C22 C23 112.81(11) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 H24A 109.3 . . ?
O2 C24 H24B 109.3 . . ?
O2 C24 C25 111.53(12) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 H26A 110.0 . . ?
O1 C26 H26B 110.0 . . ?
O1 C26 C27 108.55(10) . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 H28A 109.0 . . ?
O1 C28 H28B 109.0 . . ?
O1 C28 C29 112.83(11) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 Li1 O2 107.68(11) . . ?
N1 Li1 O1 113.46(11) . . ?
N1 Li1 O2 135.88(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N1 C1 C2 -99.44(11) . . . . ?
P1 N1 C1 C8 83.76(12) . . . . ?
P1 C10 C11 C12 179.25(9) . . . . ?
P1 C10 C15 C14 -179.61(10) . . . . ?
P1 C16 C17 C18 179.91(10) . . . . ?
P1 C16 C21 C20 -179.23(9) . . . . ?
N1 P1 C10 C11 28.29(11) . . . . ?
N1 P1 C10 C15 -154.68(10) . . . . ?
N1 P1 C16 C17 -161.18(9) . . . . ?
N1 P1 C16 C21 17.13(11) . . . . ?
N1 C1 C2 C3 3.96(17) . . . . ?
N1 C1 C2 C4 -177.63(10) . . . . ?
N1 C1 C8 C7 178.82(11) . . . . ?
N1 C1 C8 C9 -0.52(17) . . . . ?
C1 C2 C4 C5 -0.95(18) . . . . ?
C2 C1 C8 C7 1.93(17) . . . . ?
C2 C1 C8 C9 -177.42(11) . . . . ?
C2 C4 C5 C6 -177.91(11) . . . . ?
C2 C4 C5 C7 1.35(18) . . . . ?
C3 C2 C4 C5 177.47(12) . . . . ?
C4 C5 C7 C8 -0.09(18) . . . . ?
C5 C7 C8 C1 -1.56(18) . . . . ?
C5 C7 C8 C9 177.79(11) . . . . ?
C6 C5 C7 C8 179.17(11) . . . . ?
C8 C1 C2 C3 -179.13(11) . . . . ?
C8 C1 C2 C4 -0.72(17) . . . . ?
C10 P1 N1 C1 -143.87(9) . . . . ?
C10 P1 N1 Li1 24.56(11) . . . . ?
C10 P1 C16 C17 94.24(10) . . . . ?
C10 P1 C16 C21 -87.46(10) . . . . ?
C10 C11 C12 C13 -0.43(19) . . . . ?
C11 C10 C15 C14 -2.48(18) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C12 C13 C14 C15 0.5(2) . . . . ?
C13 C14 C15 C10 1.3(2) . . . . ?
C15 C10 C11 C12 2.08(18) . . . . ?
C16 P1 N1 C1 116.26(9) . . . . ?
C16 P1 N1 Li1 -75.31(11) . . . . ?
C16 P1 C10 C11 136.54(10) . . . . ?
C16 P1 C10 C15 -46.43(11) . . . . ?
C16 C17 C18 C19 -1.06(19) . . . . ?
C17 C16 C21 C20 -0.89(17) . . . . ?
C17 C18 C19 C20 -0.12(19) . . . . ?
C18 C19 C20 C21 0.76(19) . . . . ?
C19 C20 C21 C16 -0.25(18) . . . . ?
C21 C16 C17 C18 1.54(18) . . . . ?
C22 O2 C24 C25 87.40(14) . . . . ?
C24 O2 C22 C23 77.39(14) . . . . ?
C26 O1 C28 C29 -75.56(14) . . . . ?
C28 O1 C26 C27 179.26(10) . . . . ?
Li1 O1 C26 C27 -27.15(16) . . . . ?
Li1 O1 C28 C29 129.52(12) . . . . ?
Li1 O2 C22 C23 -116.13(14) . . . . ?
Li1 O2 C24 C25 -80.27(15) . . . . ?
Li1 N1 C1 C2 91.13(14) . . . . ?
Li1 N1 C1 C8 -85.68(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_UI
_database_code_depnum_ccdc_archive 'CCDC 1508435'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_nottingham_internal_coll_number 11742
_nottingham_internal_coll_client AA/STL
_nottingham_internal_coll_type   hemisphere
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_frame_time 35
_nottingham_internal_coll_frame_width 0.3
_nottingham_internal_coll_user   AA
_nottingham_internal_coll_date   09/08/2012
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 10/08/2012
_nottingham_internal_process_user AA/WL
_nottingham_internal_solution_date 30/09/2016
_nottingham_internal_solution_user AW
_nottingham_internal_refinement_date 30/09/2016
_nottingham_internal_refinement_user AW
_nottingham_internal_validation_date 30/09/2016
_nottingham_internal_validation_user AW
_nottingham_internal_archive_date 30/09/2016
_refine_special_details          
'Due to the poor quality of data, enhanced rigid bond and similarity thermal restraints were applied globally.'
_vrf_PLAT342_UI                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03649 Ang.  
RESPONSE: Low precision is due to poor quality data.
;
_vrf_PLAT971_UI                  
;
PROBLEM: Check Calcd Residual Density  0.97A From      U1       8.80 eA-3  
RESPONSE: Residual density is close to a heavy atom and is present despite applying
the correct absorption correction. It is of no chemical significance.
;
_vrf_PLAT972_UI                  
;
PROBLEM: Check Calcd Residual Density  1.66A From      I1      -3.74 eA-3  
RESPONSE: Residual density is close to a heavy atom and is present despite applying
the correct absorption correction. It is of no chemical significance.
;
_vrf_PLAT973_UI                  
;
PROBLEM: Check Calcd Positive Residual Density on      U1       4.01 eA-3  
RESPONSE: Residual density is close to a heavy atom and is present despite applying
the correct absorption correction. It is of no chemical significance.
;
_audit_creation_date             2016-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H63 I N3 P3 U, 2(C7 H8)'
_chemical_formula_sum            'C77 H79 I N3 P3 U'
_chemical_formula_weight         1504.27
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   12.496(3)
_cell_length_b                   39.078(9)
_cell_length_c                   13.949(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.079(5)
_cell_angle_gamma                90
_cell_volume                     6810(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8943
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.2757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2007/2 (Bruker,2007) was used for absorption correction.
wR2(int) was 0.1178 before and 0.0736 after correction.
The Ratio of minimum to maximum transmission is 0.6404.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1340
_diffrn_reflns_av_unetI/netI     0.1781
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32237
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.794
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6785
_reflns_number_total             11630
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_collection       ?
_computing_data_reduction        'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         8.172
_refine_diff_density_min         -2.915
_refine_diff_density_rms         0.266
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         11630
_refine_ls_number_restraints     1257
_refine_ls_R_factor_all          0.2084
_refine_ls_R_factor_gt           0.1384
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+482.7732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2624
_refine_ls_wR_factor_ref         0.2898
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C28(H28), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C46(H46), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C67(H67),
 C68(H68), C69(H69), C70(H70), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77)
4.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C),
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C), C51(H51A,H51B,H51C), C64(H64A,H64B,H64C), C71(H71A,H71B,H71C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   direct
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.27509(7) 0.34994(2) 0.57639(7) 0.0191(2) Uani 1 1 d . U . . .
I1 I 0.19953(14) 0.34094(4) 0.37407(14) 0.0379(5) Uani 1 1 d . U . . .
P1 P 0.1073(5) 0.39937(14) 0.6277(5) 0.0239(13) Uani 1 1 d . U . . .
P2 P 0.2492(4) 0.27800(14) 0.6311(5) 0.0195(12) Uani 1 1 d . U . . .
P3 P 0.4840(5) 0.37449(14) 0.5113(5) 0.0238(13) Uani 1 1 d . U . . .
N1 N 0.2375(14) 0.4063(4) 0.6051(14) 0.022(3) Uani 1 1 d . U . . .
N2 N 0.1878(14) 0.3128(4) 0.6773(14) 0.021(3) Uani 1 1 d . U . . .
N3 N 0.4515(14) 0.3363(4) 0.5620(14) 0.023(3) Uani 1 1 d . U . . .
C1 C 0.2959(18) 0.4380(5) 0.6151(17) 0.022(3) Uani 1 1 d . U . . .
C2 C 0.3474(18) 0.4433(5) 0.7020(17) 0.024(3) Uani 1 1 d . U . . .
C3 C 0.3526(19) 0.4181(6) 0.7826(18) 0.029(5) Uani 1 1 d . U . . .
H3A H 0.2846 0.4057 0.7856 0.044 Uiso 1 1 calc GR . . . .
H3B H 0.3655 0.4303 0.8431 0.044 Uiso 1 1 calc GR . . . .
H3C H 0.4109 0.4019 0.7719 0.044 Uiso 1 1 calc GR . . . .
C4 C 0.4031(18) 0.4759(5) 0.7141(18) 0.024(3) Uani 1 1 d . U . . .
H4 H 0.4374 0.4813 0.7735 0.028 Uiso 1 1 calc R . . . .
C5 C 0.4057(17) 0.4988(5) 0.6392(17) 0.022(3) Uani 1 1 d . U . . .
C6 C 0.4633(19) 0.5333(5) 0.6565(19) 0.030(5) Uani 1 1 d . U . . .
H6A H 0.4101 0.5512 0.6675 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.5054 0.5391 0.6002 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.5110 0.5314 0.7129 0.045 Uiso 1 1 calc GR . . . .
C7 C 0.3582(17) 0.4916(5) 0.5529(17) 0.023(3) Uani 1 1 d . U . . .
H7 H 0.3624 0.5077 0.5021 0.027 Uiso 1 1 calc R . . . .
C8 C 0.3021(17) 0.4600(5) 0.5378(17) 0.022(3) Uani 1 1 d . U . . .
C9 C 0.2533(18) 0.4523(6) 0.4430(17) 0.026(4) Uani 1 1 d . U . . .
H9A H 0.2885 0.4323 0.4155 0.038 Uiso 1 1 calc GR . . . .
H9B H 0.2623 0.4720 0.4003 0.038 Uiso 1 1 calc GR . . . .
H9C H 0.1769 0.4476 0.4501 0.038 Uiso 1 1 calc GR . . . .
C10 C 0.0793(18) 0.4208(6) 0.7401(19) 0.029(3) Uani 1 1 d . U . . .
C11 C 0.1089(19) 0.4556(6) 0.7620(19) 0.034(4) Uani 1 1 d . U . . .
H11 H 0.1412 0.4696 0.7149 0.040 Uiso 1 1 calc R . . . .
C12 C 0.090(2) 0.4683(7) 0.851(2) 0.038(4) Uani 1 1 d . U . . .
H12 H 0.1066 0.4916 0.8635 0.046 Uiso 1 1 calc R . . . .
C13 C 0.049(2) 0.4493(6) 0.925(2) 0.040(4) Uani 1 1 d . U . . .
H13 H 0.0407 0.4589 0.9869 0.048 Uiso 1 1 calc R . . . .
C14 C 0.018(2) 0.4152(6) 0.905(2) 0.038(4) Uani 1 1 d . U . . .
H14 H -0.0129 0.4015 0.9537 0.045 Uiso 1 1 calc R . . . .
C15 C 0.0339(19) 0.4018(6) 0.8135(19) 0.031(3) Uani 1 1 d . U . . .
H15 H 0.0129 0.3788 0.8008 0.038 Uiso 1 1 calc R . . . .
C16 C 0.0169(18) 0.4200(6) 0.5438(19) 0.030(3) Uani 1 1 d . U . . .
C17 C -0.0241(19) 0.4005(6) 0.4685(19) 0.032(3) Uani 1 1 d . U . . .
H17 H 0.0027 0.3780 0.4611 0.039 Uiso 1 1 calc R . . . .
C18 C -0.1033(19) 0.4120(6) 0.402(2) 0.036(4) Uani 1 1 d . U . . .
H18 H -0.1298 0.3977 0.3515 0.043 Uiso 1 1 calc R . . . .
C19 C -0.141(2) 0.4461(6) 0.413(2) 0.038(4) Uani 1 1 d . U . . .
H19 H -0.1923 0.4553 0.3689 0.045 Uiso 1 1 calc R . . . .
C20 C -0.104(2) 0.4650(7) 0.486(2) 0.039(4) Uani 1 1 d . U . . .
H20 H -0.1330 0.4873 0.4930 0.046 Uiso 1 1 calc R . . . .
C21 C -0.0264(19) 0.4540(6) 0.552(2) 0.035(4) Uani 1 1 d . U . . .
H21 H -0.0024 0.4688 0.6023 0.042 Uiso 1 1 calc R . . . .
C22 C 0.1032(17) 0.3139(5) 0.7458(17) 0.021(3) Uani 1 1 d . U . . .
C23 C -0.0050(17) 0.3100(5) 0.7140(17) 0.021(3) Uani 1 1 d . U . . .
C24 C -0.0374(17) 0.3070(5) 0.6095(16) 0.022(4) Uani 1 1 d . U . . .
H24A H -0.0519 0.2829 0.5940 0.033 Uiso 1 1 calc GR . . . .
H24B H 0.0206 0.3154 0.5697 0.033 Uiso 1 1 calc GR . . . .
H24C H -0.1021 0.3206 0.5972 0.033 Uiso 1 1 calc GR . . . .
C25 C -0.0841(18) 0.3113(5) 0.7833(17) 0.022(3) Uani 1 1 d . U . . .
H25 H -0.1567 0.3094 0.7625 0.026 Uiso 1 1 calc R . . . .
C26 C -0.0634(18) 0.3150(5) 0.8784(18) 0.024(3) Uani 1 1 d . U . . .
C27 C -0.152(2) 0.3151(7) 0.9544(19) 0.039(5) Uani 1 1 d . U . . .
H27A H -0.2073 0.3319 0.9365 0.058 Uiso 1 1 calc GR . . . .
H27B H -0.1213 0.3210 1.0173 0.058 Uiso 1 1 calc GR . . . .
H27C H -0.1851 0.2923 0.9576 0.058 Uiso 1 1 calc GR . . . .
C28 C 0.0455(17) 0.3201(5) 0.9094(18) 0.024(3) Uani 1 1 d . U . . .
H28 H 0.0623 0.3243 0.9750 0.029 Uiso 1 1 calc R . . . .
C29 C 0.1253(17) 0.3189(5) 0.8432(17) 0.021(3) Uani 1 1 d . U . . .
C30 C 0.2392(17) 0.3274(5) 0.8763(18) 0.025(4) Uani 1 1 d . U . . .
H30A H 0.2892 0.3112 0.8476 0.037 Uiso 1 1 calc GR . . . .
H30B H 0.2446 0.3258 0.9463 0.037 Uiso 1 1 calc GR . . . .
H30C H 0.2572 0.3507 0.8561 0.037 Uiso 1 1 calc GR . . . .
C31 C 0.1468(17) 0.2487(5) 0.5823(17) 0.021(3) Uani 1 1 d . U . . .
C32 C 0.1224(17) 0.2499(5) 0.4870(17) 0.022(3) Uani 1 1 d . U . . .
H32 H 0.1608 0.2650 0.4466 0.026 Uiso 1 1 calc R . . . .
C33 C 0.0400(17) 0.2288(5) 0.4470(18) 0.023(3) Uani 1 1 d . U . . .
H33 H 0.0216 0.2302 0.3807 0.027 Uiso 1 1 calc R . . . .
C34 C -0.0123(18) 0.2065(5) 0.5059(18) 0.024(3) Uani 1 1 d . U . . .
H34 H -0.0666 0.1921 0.4796 0.029 Uiso 1 1 calc R . . . .
C35 C 0.0121(17) 0.2047(5) 0.6012(18) 0.024(3) Uani 1 1 d . U . . .
H35 H -0.0273 0.1895 0.6403 0.029 Uiso 1 1 calc R . . . .
C36 C 0.0937(17) 0.2246(5) 0.6434(18) 0.023(3) Uani 1 1 d . U . . .
H36 H 0.1130 0.2222 0.7093 0.028 Uiso 1 1 calc R . . . .
C37 C 0.3140(17) 0.2510(5) 0.7241(17) 0.020(3) Uani 1 1 d . U . . .
C38 C 0.2707(18) 0.2445(5) 0.8149(17) 0.022(3) Uani 1 1 d . U . . .
H38 H 0.2086 0.2563 0.8349 0.027 Uiso 1 1 calc R . . . .
C39 C 0.3198(18) 0.2203(5) 0.8753(18) 0.025(3) Uani 1 1 d . U . . .
H39 H 0.2925 0.2159 0.9372 0.029 Uiso 1 1 calc R . . . .
C40 C 0.4103(17) 0.2027(5) 0.8431(17) 0.023(3) Uani 1 1 d . U . . .
H40 H 0.4438 0.1862 0.8837 0.028 Uiso 1 1 calc R . . . .
C41 C 0.4499(18) 0.2086(5) 0.7564(17) 0.024(3) Uani 1 1 d . U . . .
H41 H 0.5103 0.1960 0.7358 0.029 Uiso 1 1 calc R . . . .
C42 C 0.4040(17) 0.2331(5) 0.6960(17) 0.022(3) Uani 1 1 d . U . . .
H42 H 0.4343 0.2375 0.6353 0.026 Uiso 1 1 calc R . . . .
C43 C 0.5205(17) 0.3090(5) 0.5863(18) 0.021(3) Uani 1 1 d . U . . .
C44 C 0.5426(17) 0.2834(5) 0.5171(18) 0.023(3) Uani 1 1 d . U . . .
C45 C 0.4880(18) 0.2816(5) 0.4216(18) 0.027(4) Uani 1 1 d . U . . .
H45A H 0.4121 0.2763 0.4299 0.040 Uiso 1 1 calc GR . . . .
H45B H 0.5211 0.2636 0.3832 0.040 Uiso 1 1 calc GR . . . .
H45C H 0.4947 0.3036 0.3888 0.040 Uiso 1 1 calc GR . . . .
C46 C 0.6185(17) 0.2578(5) 0.5438(18) 0.023(3) Uani 1 1 d . U . . .
H46 H 0.6367 0.2406 0.4987 0.028 Uiso 1 1 calc R . . . .
C47 C 0.6652(17) 0.2574(5) 0.6322(19) 0.026(3) Uani 1 1 d . U . . .
C48 C 0.7454(18) 0.2287(6) 0.6577(19) 0.032(5) Uani 1 1 d . U . . .
H48A H 0.7073 0.2095 0.6869 0.048 Uiso 1 1 calc GR . . . .
H48B H 0.7996 0.2374 0.7031 0.048 Uiso 1 1 calc GR . . . .
H48C H 0.7803 0.2208 0.5993 0.048 Uiso 1 1 calc GR . . . .
C49 C 0.6382(17) 0.2807(5) 0.7013(19) 0.025(3) Uani 1 1 d . U . . .
H49 H 0.6687 0.2793 0.7641 0.030 Uiso 1 1 calc R . . . .
C50 C 0.5642(17) 0.3067(5) 0.6775(18) 0.024(3) Uani 1 1 d . U . . .
C51 C 0.5329(18) 0.3316(6) 0.7554(18) 0.029(5) Uani 1 1 d . U . . .
H51A H 0.5423 0.3551 0.7326 0.043 Uiso 1 1 calc GR . . . .
H51B H 0.5783 0.3278 0.8125 0.043 Uiso 1 1 calc GR . . . .
H51C H 0.4578 0.3279 0.7715 0.043 Uiso 1 1 calc GR . . . .
C52 C 0.5366(19) 0.3696(6) 0.3924(18) 0.029(3) Uani 1 1 d . U . . .
C53 C 0.6388(19) 0.3560(6) 0.3686(19) 0.034(4) Uani 1 1 d . U . . .
H53 H 0.6828 0.3469 0.4186 0.041 Uiso 1 1 calc R . . . .
C54 C 0.676(2) 0.3556(6) 0.2770(19) 0.037(4) Uani 1 1 d . U . . .
H54 H 0.7454 0.3467 0.2653 0.045 Uiso 1 1 calc R . . . .
C55 C 0.615(2) 0.3679(6) 0.202(2) 0.037(4) Uani 1 1 d . U . . .
H55 H 0.6403 0.3668 0.1378 0.045 Uiso 1 1 calc R . . . .
C56 C 0.514(2) 0.3820(6) 0.220(2) 0.036(4) Uani 1 1 d . U . . .
H56 H 0.4713 0.3915 0.1698 0.044 Uiso 1 1 calc R . . . .
C57 C 0.478(2) 0.3818(6) 0.3127(19) 0.033(3) Uani 1 1 d . U . . .
H57 H 0.4081 0.3905 0.3234 0.039 Uiso 1 1 calc R . . . .
C58 C 0.5985(17) 0.3916(5) 0.5762(18) 0.025(3) Uani 1 1 d . U . . .
C59 C 0.6904(17) 0.3741(5) 0.6011(18) 0.026(3) Uani 1 1 d . U . . .
H59 H 0.6987 0.3512 0.5794 0.031 Uiso 1 1 calc R . . . .
C60 C 0.7733(18) 0.3891(6) 0.6581(18) 0.029(3) Uani 1 1 d . U . . .
H60 H 0.8350 0.3762 0.6755 0.035 Uiso 1 1 calc R . . . .
C61 C 0.7632(18) 0.4233(5) 0.6887(19) 0.028(4) Uani 1 1 d . U . . .
H61 H 0.8179 0.4337 0.7268 0.034 Uiso 1 1 calc R . . . .
C62 C 0.6716(17) 0.4415(6) 0.6620(18) 0.027(3) Uani 1 1 d . U . . .
H62 H 0.6651 0.4647 0.6814 0.032 Uiso 1 1 calc R . . . .
C63 C 0.5898(18) 0.4268(5) 0.6081(18) 0.024(3) Uani 1 1 d . U . . .
H63 H 0.5278 0.4398 0.5920 0.029 Uiso 1 1 calc R . . . .
C64 C 0.769(3) 0.6152(9) 0.895(3) 0.093(8) Uani 1 1 d . U . . .
H64A H 0.7963 0.6309 0.8465 0.139 Uiso 1 1 calc GR . . . .
H64B H 0.8040 0.6201 0.9571 0.139 Uiso 1 1 calc GR . . . .
H64C H 0.6915 0.6183 0.9005 0.139 Uiso 1 1 calc GR . . . .
C65 C 0.792(3) 0.5800(10) 0.867(3) 0.082(6) Uani 1 1 d . U . . .
C66 C 0.869(3) 0.5715(10) 0.802(3) 0.080(6) Uani 1 1 d . U . . .
H66 H 0.9080 0.5894 0.7729 0.096 Uiso 1 1 calc R . . . .
C67 C 0.892(3) 0.5383(10) 0.778(3) 0.082(6) Uani 1 1 d . U . . .
H67 H 0.9476 0.5339 0.7342 0.098 Uiso 1 1 calc R . . . .
C68 C 0.836(3) 0.5108(10) 0.818(3) 0.085(6) Uani 1 1 d . U . . .
H68 H 0.8499 0.4881 0.7972 0.102 Uiso 1 1 calc R . . . .
C69 C 0.759(3) 0.5169(10) 0.886(3) 0.087(6) Uani 1 1 d . U . . .
H69 H 0.7228 0.4985 0.9161 0.105 Uiso 1 1 calc R . . . .
C70 C 0.736(3) 0.5535(10) 0.913(3) 0.087(6) Uani 1 1 d . U . . .
H70 H 0.6844 0.5587 0.9598 0.105 Uiso 1 1 calc R . . . .
C71 C 0.149(3) 0.5766(9) 0.874(3) 0.071(7) Uani 1 1 d . U . . .
H71A H 0.1494 0.5655 0.8105 0.106 Uiso 1 1 calc GR . . . .
H71B H 0.1470 0.6015 0.8652 0.106 Uiso 1 1 calc GR . . . .
H71C H 0.0862 0.5691 0.9087 0.106 Uiso 1 1 calc GR . . . .
C72 C 0.253(3) 0.5665(9) 0.931(3) 0.062(5) Uani 1 1 d . U . . .
C73 C 0.323(3) 0.5439(9) 0.890(2) 0.062(5) Uani 1 1 d . U . . .
H73 H 0.3059 0.5331 0.8304 0.074 Uiso 1 1 calc R . . . .
C74 C 0.418(3) 0.5374(9) 0.936(2) 0.061(5) Uani 1 1 d . U . . .
H74 H 0.4694 0.5233 0.9052 0.073 Uiso 1 1 calc R . . . .
C75 C 0.442(3) 0.5507(9) 1.024(2) 0.061(5) Uani 1 1 d . U . . .
H75 H 0.5064 0.5439 1.0567 0.073 Uiso 1 1 calc R . . . .
C76 C 0.375(3) 0.5737(9) 1.068(2) 0.061(5) Uani 1 1 d . U . . .
H76 H 0.3944 0.5843 1.1273 0.074 Uiso 1 1 calc R . . . .
C77 C 0.278(3) 0.5808(9) 1.022(3) 0.062(5) Uani 1 1 d . U . . .
H77 H 0.2274 0.5954 1.0517 0.075 Uiso 1 1 calc R . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 I1 2.980(2) . ?
U1 P1 2.949(6) . ?
U1 P2 2.932(5) . ?
U1 P3 2.941(6) . ?
U1 N1 2.288(17) . ?
U1 N2 2.309(17) . ?
U1 N3 2.280(17) . ?
P1 N1 1.685(18) . ?
P1 C10 1.82(3) . ?
P1 C16 1.80(3) . ?
P2 N2 1.695(17) . ?
P2 C31 1.84(2) . ?
P2 C37 1.85(2) . ?
P3 N3 1.703(17) . ?
P3 C52 1.81(3) . ?
P3 C58 1.81(2) . ?
N1 C1 1.44(3) . ?
N2 C22 1.44(3) . ?
N3 C43 1.41(3) . ?
C1 C2 1.38(3) . ?
C1 C8 1.38(3) . ?
C2 C3 1.49(3) . ?
C2 C4 1.46(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.38(3) . ?
C5 C6 1.55(3) . ?
C5 C7 1.36(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.43(3) . ?
C8 C9 1.48(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.44(3) . ?
C10 C15 1.39(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.37(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.37(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.41(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.40(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.39(3) . ?
C16 C21 1.44(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.42(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.42(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.33(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.40(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.42(3) . ?
C22 C29 1.40(3) . ?
C23 C24 1.51(3) . ?
C23 C25 1.40(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.35(3) . ?
C26 C27 1.55(3) . ?
C26 C28 1.43(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.37(3) . ?
C29 C30 1.53(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.36(3) . ?
C31 C36 1.44(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.42(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.37(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.36(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.40(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.41(3) . ?
C37 C42 1.39(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.40(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.41(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.34(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.39(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.42(3) . ?
C43 C50 1.38(3) . ?
C44 C45 1.49(3) . ?
C44 C46 1.42(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.35(3) . ?
C47 C48 1.54(3) . ?
C47 C49 1.37(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.41(3) . ?
C50 C51 1.51(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.43(3) . ?
C52 C57 1.40(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.37(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.38(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.41(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.37(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.38(3) . ?
C58 C63 1.45(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.42(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.41(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.39(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.38(3) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C65 1.46(5) . ?
C65 C66 1.38(5) . ?
C65 C70 1.41(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.37(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.40(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.39(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.51(5) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.56(5) . ?
C72 C73 1.38(4) . ?
C72 C77 1.42(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.36(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.37(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.38(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.40(4) . ?
C77 H77 0.9500 . ?

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
P1 U1 I1 95.35(14) . . ?
P2 U1 I1 95.66(13) . . ?
P2 U1 P1 118.84(16) . . ?
P2 U1 P3 119.73(15) . . ?
P3 U1 I1 90.78(14) . . ?
P3 U1 P1 120.04(15) . . ?
N1 U1 I1 102.5(5) . . ?
N1 U1 P1 34.7(4) . . ?
N1 U1 P2 148.5(5) . . ?
N1 U1 P3 85.8(4) . . ?
N1 U1 N2 113.4(6) . . ?
N2 U1 I1 111.0(5) . . ?
N2 U1 P1 85.3(4) . . ?
N2 U1 P2 35.3(4) . . ?
N2 U1 P3 145.6(5) . . ?
N3 U1 I1 100.3(5) . . ?
N3 U1 P1 150.1(5) . . ?
N3 U1 P2 84.9(4) . . ?
N3 U1 P3 35.3(4) . . ?
N3 U1 N1 116.2(6) . . ?
N3 U1 N2 112.0(6) . . ?
N1 P1 U1 50.6(6) . . ?
N1 P1 C10 106.9(10) . . ?
N1 P1 C16 113.8(10) . . ?
C10 P1 U1 131.4(8) . . ?
C16 P1 U1 125.1(8) . . ?
C16 P1 C10 103.0(11) . . ?
N2 P2 U1 51.9(6) . . ?
N2 P2 C31 108.9(9) . . ?
N2 P2 C37 112.7(10) . . ?
C31 P2 U1 125.5(7) . . ?
C31 P2 C37 101.4(10) . . ?
C37 P2 U1 132.9(7) . . ?
N3 P3 U1 50.7(6) . . ?
N3 P3 C52 112.5(10) . . ?
N3 P3 C58 108.0(10) . . ?
C52 P3 U1 126.1(8) . . ?
C52 P3 C58 101.6(11) . . ?
C58 P3 U1 131.7(8) . . ?
P1 N1 U1 94.6(8) . . ?
C1 N1 U1 137.5(14) . . ?
C1 N1 P1 127.5(14) . . ?
P2 N2 U1 92.9(8) . . ?
C22 N2 U1 138.4(13) . . ?
C22 N2 P2 128.2(14) . . ?
P3 N3 U1 94.0(8) . . ?
C43 N3 U1 138.1(13) . . ?
C43 N3 P3 127.8(14) . . ?
C2 C1 N1 116(2) . . ?
C2 C1 C8 124(2) . . ?
C8 C1 N1 120(2) . . ?
C1 C2 C3 125(2) . . ?
C1 C2 C4 117(2) . . ?
C4 C2 C3 118(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 120.1 . . ?
C5 C4 C2 120(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 118(2) . . ?
C7 C5 C4 121(2) . . ?
C7 C5 C6 121(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 119.6 . . ?
C5 C7 C8 121(2) . . ?
C8 C7 H7 119.6 . . ?
C1 C8 C7 117(2) . . ?
C1 C8 C9 122.9(19) . . ?
C7 C8 C9 120(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 124.4(19) . . ?
C15 C10 P1 118.4(18) . . ?
C15 C10 C11 117(2) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119(2) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 118.0 . . ?
C11 C12 C13 124(2) . . ?
C13 C12 H12 118.0 . . ?
C12 C13 H13 121.0 . . ?
C12 C13 C14 118(3) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119(2) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C14 123(2) . . ?
C10 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 P1 117.6(18) . . ?
C17 C16 C21 116(2) . . ?
C21 C16 P1 126(2) . . ?
C16 C17 H17 117.8 . . ?
C16 C17 C18 124(2) . . ?
C18 C17 H17 117.8 . . ?
C17 C18 H18 121.6 . . ?
C17 C18 C19 117(3) . . ?
C19 C18 H18 121.6 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 120(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 117.9 . . ?
C19 C20 C21 124(2) . . ?
C21 C20 H20 117.9 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 119(3) . . ?
C20 C21 H21 120.5 . . ?
C23 C22 N2 120(2) . . ?
C29 C22 N2 121(2) . . ?
C29 C22 C23 119(2) . . ?
C22 C23 C24 123.1(19) . . ?
C25 C23 C22 117(2) . . ?
C25 C23 C24 119(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25 118.1 . . ?
C26 C25 C23 124(2) . . ?
C26 C25 H25 118.1 . . ?
C25 C26 C27 123(2) . . ?
C25 C26 C28 118(2) . . ?
C28 C26 C27 119(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28 120.3 . . ?
C29 C28 C26 119(2) . . ?
C29 C28 H28 120.3 . . ?
C22 C29 C30 119.4(19) . . ?
C28 C29 C22 122(2) . . ?
C28 C29 C30 118(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P2 118.8(16) . . ?
C32 C31 C36 120(2) . . ?
C36 C31 P2 121.0(18) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 121(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 119(2) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121(2) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 122(2) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 H36 121.5 . . ?
C35 C36 C31 117(2) . . ?
C35 C36 H36 121.5 . . ?
C38 C37 P2 124.4(16) . . ?
C42 C37 P2 115.9(17) . . ?
C42 C37 C38 119(2) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119(2) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119(2) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121(2) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 121(2) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 120(2) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
N3 C43 C44 120(2) . . ?
C50 C43 N3 120(2) . . ?
C50 C43 C44 120(2) . . ?
C43 C44 C45 123(2) . . ?
C43 C44 C46 117(2) . . ?
C46 C44 C45 119(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46 119.3 . . ?
C47 C46 C44 121(2) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C48 119(2) . . ?
C46 C47 C49 122(2) . . ?
C49 C47 C48 119(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49 120.6 . . ?
C47 C49 C50 119(2) . . ?
C50 C49 H49 120.6 . . ?
C43 C50 C49 121(2) . . ?
C43 C50 C51 121(2) . . ?
C49 C50 C51 118(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 P3 126(2) . . ?
C57 C52 P3 119.9(19) . . ?
C57 C52 C53 114(2) . . ?
C52 C53 H53 118.6 . . ?
C54 C53 C52 123(3) . . ?
C54 C53 H53 118.6 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121(3) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 120.6 . . ?
C54 C55 C56 119(3) . . ?
C56 C55 H55 120.6 . . ?
C55 C56 H56 120.5 . . ?
C57 C56 C55 119(3) . . ?
C57 C56 H56 120.5 . . ?
C52 C57 H57 117.7 . . ?
C56 C57 C52 125(2) . . ?
C56 C57 H57 117.7 . . ?
C59 C58 P3 126.3(17) . . ?
C59 C58 C63 117(2) . . ?
C63 C58 P3 116.2(16) . . ?
C58 C59 H59 118.9 . . ?
C58 C59 C60 122(2) . . ?
C60 C59 H59 118.9 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 120(2) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 120.6 . . ?
C62 C61 C60 119(2) . . ?
C62 C61 H61 120.6 . . ?
C61 C62 H62 119.0 . . ?
C63 C62 C61 122(2) . . ?
C63 C62 H62 119.0 . . ?
C58 C63 H63 119.9 . . ?
C62 C63 C58 120(2) . . ?
C62 C63 H63 119.9 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
C66 C65 C64 123(4) . . ?
C66 C65 C70 119(4) . . ?
C70 C65 C64 118(4) . . ?
C65 C66 H66 118.6 . . ?
C67 C66 C65 123(4) . . ?
C67 C66 H66 118.6 . . ?
C66 C67 H67 119.4 . . ?
C66 C67 C68 121(4) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 120.1 . . ?
C69 C68 C67 120(4) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 121.0 . . ?
C68 C69 C70 118(4) . . ?
C70 C69 H69 121.0 . . ?
C65 C70 C69 119(4) . . ?
C65 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C73 C72 C71 119(3) . . ?
C73 C72 C77 120(3) . . ?
C77 C72 C71 122(3) . . ?
C72 C73 H73 120.6 . . ?
C74 C73 C72 119(3) . . ?
C74 C73 H73 120.6 . . ?
C73 C74 H74 119.1 . . ?
C73 C74 C75 122(3) . . ?
C75 C74 H74 119.1 . . ?
C74 C75 H75 119.3 . . ?
C74 C75 C76 121(4) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 H76 121.4 . . ?
C75 C76 C77 117(3) . . ?
C77 C76 H76 121.4 . . ?
C72 C77 H77 119.6 . . ?
C76 C77 C72 121(3) . . ?
C76 C77 H77 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 P1 N1 C1 -174(2) . . . . ?
U1 P1 C10 C11 101(2) . . . . ?
U1 P1 C10 C15 -74(2) . . . . ?
U1 P1 C16 C17 40(2) . . . . ?
U1 P1 C16 C21 -147.1(18) . . . . ?
U1 P2 N2 C22 173(2) . . . . ?
U1 P2 C31 C32 40(2) . . . . ?
U1 P2 C31 C36 -140.2(14) . . . . ?
U1 P2 C37 C38 96.7(18) . . . . ?
U1 P2 C37 C42 -91.7(17) . . . . ?
U1 P3 N3 C43 -177(2) . . . . ?
U1 P3 C52 C53 -128.3(18) . . . . ?
U1 P3 C52 C57 56(2) . . . . ?
U1 P3 C58 C59 100(2) . . . . ?
U1 P3 C58 C63 -77(2) . . . . ?
U1 N1 C1 C2 -79(3) . . . . ?
U1 N1 C1 C8 98(3) . . . . ?
U1 N2 C22 C23 86(3) . . . . ?
U1 N2 C22 C29 -93(3) . . . . ?
U1 N3 C43 C44 96(3) . . . . ?
U1 N3 C43 C50 -83(3) . . . . ?
P1 N1 C1 C2 92(2) . . . . ?
P1 N1 C1 C8 -91(2) . . . . ?
P1 C10 C11 C12 -176(2) . . . . ?
P1 C10 C15 C14 174(2) . . . . ?
P1 C16 C17 C18 174(2) . . . . ?
P1 C16 C21 C20 -173.5(19) . . . . ?
P2 N2 C22 C23 -83(2) . . . . ?
P2 N2 C22 C29 97(2) . . . . ?
P2 C31 C32 C33 -177.0(16) . . . . ?
P2 C31 C36 C35 176.2(15) . . . . ?
P2 C37 C38 C39 172.1(17) . . . . ?
P2 C37 C42 C41 -171.3(17) . . . . ?
P3 N3 C43 C44 -88(2) . . . . ?
P3 N3 C43 C50 93(2) . . . . ?
P3 C52 C53 C54 -174.9(19) . . . . ?
P3 C52 C57 C56 174.5(19) . . . . ?
P3 C58 C59 C60 -175.4(19) . . . . ?
P3 C58 C63 C62 177.0(18) . . . . ?
N1 P1 C10 C11 49(2) . . . . ?
N1 P1 C10 C15 -125.8(19) . . . . ?
N1 P1 C16 C17 97(2) . . . . ?
N1 P1 C16 C21 -90(2) . . . . ?
N1 C1 C2 C3 4(3) . . . . ?
N1 C1 C2 C4 -177.6(18) . . . . ?
N1 C1 C8 C7 178.1(18) . . . . ?
N1 C1 C8 C9 -2(3) . . . . ?
N2 P2 C31 C32 96.5(18) . . . . ?
N2 P2 C31 C36 -84.1(18) . . . . ?
N2 P2 C37 C38 38(2) . . . . ?
N2 P2 C37 C42 -150.1(15) . . . . ?
N2 C22 C23 C24 -4(3) . . . . ?
N2 C22 C23 C25 -179.9(18) . . . . ?
N2 C22 C29 C28 179.7(19) . . . . ?
N2 C22 C29 C30 7(3) . . . . ?
N3 P3 C52 C53 -71(2) . . . . ?
N3 P3 C52 C57 112.7(19) . . . . ?
N3 P3 C58 C59 47(2) . . . . ?
N3 P3 C58 C63 -129.8(17) . . . . ?
N3 C43 C44 C45 -6(3) . . . . ?
N3 C43 C44 C46 175.8(17) . . . . ?
N3 C43 C50 C49 -176.4(18) . . . . ?
N3 C43 C50 C51 5(3) . . . . ?
C1 C2 C4 C5 -3(3) . . . . ?
C2 C1 C8 C7 -5(3) . . . . ?
C2 C1 C8 C9 175(2) . . . . ?
C2 C4 C5 C6 178.5(19) . . . . ?
C2 C4 C5 C7 -1(3) . . . . ?
C3 C2 C4 C5 176(2) . . . . ?
C4 C5 C7 C8 1(3) . . . . ?
C5 C7 C8 C1 2(3) . . . . ?
C5 C7 C8 C9 -178(2) . . . . ?
C6 C5 C7 C8 -178.1(19) . . . . ?
C8 C1 C2 C3 -173(2) . . . . ?
C8 C1 C2 C4 6(3) . . . . ?
C10 P1 N1 U1 130.1(9) . . . . ?
C10 P1 N1 C1 -44(2) . . . . ?
C10 P1 C16 C17 -147.4(19) . . . . ?
C10 P1 C16 C21 26(2) . . . . ?
C10 C11 C12 C13 3(4) . . . . ?
C11 C10 C15 C14 -1(4) . . . . ?
C11 C12 C13 C14 -4(4) . . . . ?
C12 C13 C14 C15 2(4) . . . . ?
C13 C14 C15 C10 0(4) . . . . ?
C15 C10 C11 C12 -1(4) . . . . ?
C16 P1 N1 U1 -116.9(10) . . . . ?
C16 P1 N1 C1 69(2) . . . . ?
C16 P1 C10 C11 -71(2) . . . . ?
C16 P1 C10 C15 114(2) . . . . ?
C16 C17 C18 C19 1(4) . . . . ?
C17 C16 C21 C20 0(3) . . . . ?
C17 C18 C19 C20 -2(4) . . . . ?
C18 C19 C20 C21 2(4) . . . . ?
C19 C20 C21 C16 -1(4) . . . . ?
C21 C16 C17 C18 0(4) . . . . ?
C22 C23 C25 C26 -2(3) . . . . ?
C23 C22 C29 C28 0(3) . . . . ?
C23 C22 C29 C30 -172.6(18) . . . . ?
C23 C25 C26 C27 -178(2) . . . . ?
C23 C25 C26 C28 4(3) . . . . ?
C24 C23 C25 C26 -177.9(19) . . . . ?
C25 C26 C28 C29 -4(3) . . . . ?
C26 C28 C29 C22 2(3) . . . . ?
C26 C28 C29 C30 174.9(19) . . . . ?
C27 C26 C28 C29 178(2) . . . . ?
C29 C22 C23 C24 175.5(18) . . . . ?
C29 C22 C23 C25 0(3) . . . . ?
C31 P2 N2 U1 -120.7(9) . . . . ?
C31 P2 N2 C22 53(2) . . . . ?
C31 P2 C37 C38 -78(2) . . . . ?
C31 P2 C37 C42 93.7(17) . . . . ?
C31 C32 C33 C34 -2(3) . . . . ?
C32 C31 C36 C35 -4(3) . . . . ?
C32 C33 C34 C35 1(3) . . . . ?
C33 C34 C35 C36 -2(3) . . . . ?
C34 C35 C36 C31 4(3) . . . . ?
C36 C31 C32 C33 4(3) . . . . ?
C37 P2 N2 U1 127.6(8) . . . . ?
C37 P2 N2 C22 -59(2) . . . . ?
C37 P2 C31 C32 -144.5(17) . . . . ?
C37 P2 C31 C36 34.9(19) . . . . ?
C37 C38 C39 C40 -1(3) . . . . ?
C38 C37 C42 C41 1(3) . . . . ?
C38 C39 C40 C41 0(3) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C40 C41 C42 C37 -2(3) . . . . ?
C42 C37 C38 C39 1(3) . . . . ?
C43 C44 C46 C47 2(3) . . . . ?
C44 C43 C50 C49 5(3) . . . . ?
C44 C43 C50 C51 -173.5(19) . . . . ?
C44 C46 C47 C48 179.0(19) . . . . ?
C44 C46 C47 C49 3(3) . . . . ?
C45 C44 C46 C47 -176.0(19) . . . . ?
C46 C47 C49 C50 -4(3) . . . . ?
C47 C49 C50 C43 -1(3) . . . . ?
C47 C49 C50 C51 178.2(19) . . . . ?
C48 C47 C49 C50 -179.6(19) . . . . ?
C50 C43 C44 C45 171.9(19) . . . . ?
C50 C43 C44 C46 -6(3) . . . . ?
C52 P3 N3 U1 -119.0(10) . . . . ?
C52 P3 N3 C43 64(2) . . . . ?
C52 P3 C58 C59 -71(2) . . . . ?
C52 P3 C58 C63 111.6(19) . . . . ?
C52 C53 C54 C55 -1(4) . . . . ?
C53 C52 C57 C56 -2(3) . . . . ?
C53 C54 C55 C56 2(4) . . . . ?
C54 C55 C56 C57 -3(4) . . . . ?
C55 C56 C57 C52 3(4) . . . . ?
C57 C52 C53 C54 1(3) . . . . ?
C58 P3 N3 U1 129.7(9) . . . . ?
C58 P3 N3 C43 -48(2) . . . . ?
C58 P3 C52 C53 44(2) . . . . ?
C58 P3 C52 C57 -132.1(19) . . . . ?
C58 C59 C60 C61 -2(4) . . . . ?
C59 C58 C63 C62 0(3) . . . . ?
C59 C60 C61 C62 0(4) . . . . ?
C60 C61 C62 C63 1(4) . . . . ?
C61 C62 C63 C58 -1(4) . . . . ?
C63 C58 C59 C60 2(4) . . . . ?
C64 C65 C66 C67 178(4) . . . . ?
C64 C65 C70 C69 -179(3) . . . . ?
C65 C66 C67 C68 1(6) . . . . ?
C66 C65 C70 C69 -3(6) . . . . ?
C66 C67 C68 C69 -4(6) . . . . ?
C67 C68 C69 C70 3(6) . . . . ?
C68 C69 C70 C65 0(6) . . . . ?
C70 C65 C66 C67 2(6) . . . . ?
C71 C72 C73 C74 174(3) . . . . ?
C71 C72 C77 C76 -174(3) . . . . ?
C72 C73 C74 C75 5(5) . . . . ?
C73 C72 C77 C76 3(5) . . . . ?
C73 C74 C75 C76 -6(5) . . . . ?
C74 C75 C76 C77 5(5) . . . . ?
C75 C76 C77 C72 -4(5) . . . . ?
C77 C72 C73 C74 -4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_UW
_database_code_depnum_ccdc_archive 'CCDC 1848241'
_audit_update_record             
;
2018-06-08 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_manchester_internal_diff_code   ASTL147
_manchester_internal_STL_name    UMZ6
_manchester_internal_STL_number  291
_manchester_internal_coll_client 'Markus Zegke'
_manchester_internal_coll_user   'Markus Zegke'
_manchester_internal_coll_date   01/12/2016
_manchester_internal_process_date 01/12/2016
_manchester_internal_process_user 'Markus Zegke'
_manchester_internal_solution_date 01/12/2016
_manchester_internal_solution_user 'Markus Zegke'
_manchester_internal_refinement_date 01/12/2016
_manchester_internal_refinement_user 'Markus Zegke'
_manchester_internal_validation_date 01/12/2016
_manchester_internal_validation_user 'Markus Zegke'
_manchester_internal_archive_date 05/12/2016
_manchester_internal_archive_user AW
_refine_special_details          
'A global enhanced rigid bond restraint was employed along with similarity thermal restraints on atoms W1 C67 O4 C66 O3 C64 O1 C65 O2. Anti bumping restraints were employed to prevent close H-H contacts.'
_vrf_PLAT910_UW                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min) 25 Note
RESPONSE: Missing reflections at low angle are most likely 
obscured by the beam stop.
;
_vrf_PLAT971_UW                  
;
PROBLEM: Check Calcd Residual Density.
RESPONSE: The atom types are correct and the large 
residual density around the heavy atoms may be due to 
an anomalous dispersion effect. It is not chemically significant.
;
_audit_creation_date             2016-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H63 Cl N3 O4 P3 U W'
_chemical_formula_sum            'C67 H63 Cl N3 O4 P3 U W'
_chemical_formula_weight         1524.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         C66H63Cl1N3O3P3U1W1
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'
Cl Cl 0.1484 0.1585 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   13.6390(17)
_cell_length_b                   14.6571(18)
_cell_length_c                   16.721(2)
_cell_angle_alpha                76.466(10)
_cell_angle_beta                 88.965(10)
_cell_angle_gamma                67.082(12)
_cell_volume                     2983.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2735
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.9930
_cell_measurement_theta_min      3.7010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.814
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1492
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 -5 -21 0.0171
9 5 21 0.0171
3 13 21 0.0451
16 14 -6 0.0558
18 2 -5 0.0709
-10 -19 -13 0.0301
-17 -6 -11 0.0309
-17 -16 -6 0.0213
-19 -6 6 0.0315
6 9 -18 0.0358
11 -10 -8 0.0737
-1 -12 -22 0.0353

_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.034
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.0001 -5.0000 -20.9999 -0.2234 -0.9387 -0.3026
9.0001 5.0000 20.9999 0.2234 0.9387 0.3026
3.0001 12.9999 21.0000 0.2088 0.9052 -0.3448
16.0000 14.0000 -6.0000 0.9797 -0.1436 -0.0191
18.0000 2.0001 -5.0001 0.7423 -0.0953 0.6535
-10.0001 -18.9999 -13.0000 -0.6909 -0.6172 0.3857
-17.0001 -6.0000 -10.9999 -0.6379 -0.5706 -0.5319
-17.0001 -16.0000 -5.9999 -0.9388 -0.3664 -0.0142
-19.0000 -6.0001 6.0001 -0.8877 0.1289 -0.4973
6.0000 9.0000 -18.0000 0.6261 -0.7116 -0.3008
11.0000 -9.9999 -8.0000 0.2268 -0.2712 0.9047
-1.0001 -11.9999 -22.0000 -0.1024 -0.9340 0.3768

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.1683
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22831
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.263
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  90.00   1.00   42.50    --   21.08  57.00 -90.00   90
  2  ω    -20.00  63.00   1.00   42.50    --   21.08 -99.00 150.00   83
  3  ω     -9.00  84.00   1.00   42.50    --   21.08  77.00   0.00   93
  4  ω    -39.00  35.00   1.00   42.50    --   21.08 -57.00  30.00   74
  5  ω    -51.00  54.00   1.00   42.50    --   21.08 -19.00  90.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0355562000
_diffrn_orient_matrix_UB_12      0.0248398000
_diffrn_orient_matrix_UB_13      -0.0105125000
_diffrn_orient_matrix_UB_21      0.0062801000
_diffrn_orient_matrix_UB_22      0.0005198000
_diffrn_orient_matrix_UB_23      0.0418858000
_diffrn_orient_matrix_UB_31      0.0436541000
_diffrn_orient_matrix_UB_32      -0.0481845000
_diffrn_orient_matrix_UB_33      0.0071723000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6399
_reflns_number_total             10523
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.076
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10523
_refine_ls_number_restraints     758
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+3.5146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1237
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
W1 \\sim C67 \\sim O4 \\sim C66 \\sim O3 \\sim C64 \\sim O1 \\sim C65 \\sim O2:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C28(H28), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C46(H46), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63)
4.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C),
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.11104(3) 0.17774(4) 0.19955(3) 0.02157(15) Uani 1 1 d . U . . .
W1 W 0.41661(4) 0.07069(4) 0.31749(3) 0.02164(16) Uani 1 1 d . U . . .
Cl1 Cl 0.1661(2) 0.2153(3) 0.0492(2) 0.0320(9) Uani 1 1 d . U . . .
P1 P 0.3352(2) -0.0422(2) 0.2777(2) 0.0187(8) Uani 1 1 d . U . . .
P2 P 0.2937(2) 0.2573(2) 0.2750(2) 0.0180(8) Uani 1 1 d . U . . .
P3 P -0.0677(2) 0.1621(3) 0.1197(2) 0.0264(9) Uani 1 1 d . U . . .
O1 O 0.5801(7) 0.1508(6) 0.3738(5) 0.037(2) Uani 1 1 d . U . . .
O2 O 0.5014(6) 0.0956(6) 0.1382(5) 0.034(2) Uani 1 1 d . U . . .
O3 O 0.6170(6) -0.1359(6) 0.3741(5) 0.035(2) Uani 1 1 d . U . . .
O4 O 0.3167(6) 0.0521(6) 0.4894(5) 0.0318(18) Uani 1 1 d . U . . .
N1 N 0.2008(7) 0.0074(7) 0.2526(6) 0.021(2) Uani 1 1 d . U . . .
N2 N 0.1656(7) 0.2860(7) 0.2416(6) 0.023(2) Uani 1 1 d . U . . .
N3 N -0.0692(7) 0.2297(8) 0.1872(6) 0.026(2) Uani 1 1 d . U . . .
C1 C 0.1331(8) -0.0474(9) 0.2765(8) 0.023(3) Uani 1 1 d . U . . .
C2 C 0.1075(9) -0.1004(9) 0.2221(8) 0.024(3) Uani 1 1 d . U . . .
C3 C 0.1436(9) -0.0916(9) 0.1379(8) 0.032(3) Uani 1 1 d . U . . .
H3A H 0.2185 -0.1334 0.1406 0.047 Uiso 1 1 calc GR . . . .
H3B H 0.1313 -0.0216 0.1130 0.047 Uiso 1 1 calc GR . . . .
H3C H 0.1045 -0.1141 0.1053 0.047 Uiso 1 1 calc GR . . . .
C4 C 0.0499(9) -0.1561(9) 0.2508(8) 0.030(3) Uani 1 1 d . U . . .
H4 H 0.0320 -0.1884 0.2153 0.036 Uiso 1 1 calc R . . . .
C5 C 0.0157(9) -0.1684(10) 0.3293(9) 0.031(3) Uani 1 1 d . U . . .
C6 C -0.0473(10) -0.2331(11) 0.3599(8) 0.047(4) Uani 1 1 d . U . . .
H6A H -0.0618 -0.2592 0.3160 0.070 Uiso 1 1 calc GR . . . .
H6B H -0.1134 -0.1921 0.3782 0.070 Uiso 1 1 calc GR . . . .
H6C H -0.0065 -0.2890 0.4051 0.070 Uiso 1 1 calc GR . . . .
C7 C 0.0422(9) -0.1191(10) 0.3819(9) 0.034(3) Uani 1 1 d . U . . .
H7 H 0.0193 -0.1253 0.4349 0.041 Uiso 1 1 calc R . . . .
C8 C 0.1017(8) -0.0612(10) 0.3574(8) 0.027(3) Uani 1 1 d . U . . .
C9 C 0.1311(9) -0.0126(10) 0.4182(7) 0.030(3) Uani 1 1 d . U . . .
H9A H 0.0728 0.0103 0.4517 0.045 Uiso 1 1 calc GR . . . .
H9B H 0.1459 0.0446 0.3888 0.045 Uiso 1 1 calc GR . . . .
H9C H 0.1933 -0.0619 0.4529 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.4045(9) -0.0921(9) 0.1926(7) 0.022(3) Uani 1 1 d . U . . .
C11 C 0.3662(9) -0.0425(9) 0.1105(7) 0.025(3) Uani 1 1 d . U . . .
H11 H 0.2998 0.0119 0.0995 0.030 Uiso 1 1 calc R . . . .
C12 C 0.4223(9) -0.0707(9) 0.0459(8) 0.031(3) Uani 1 1 d . U . . .
H12 H 0.3945 -0.0360 -0.0081 0.037 Uiso 1 1 calc R . . . .
C13 C 0.5210(9) -0.1513(9) 0.0615(8) 0.028(3) Uani 1 1 d . U . . .
H13 H 0.5595 -0.1713 0.0177 0.034 Uiso 1 1 calc R . . . .
C14 C 0.5625(9) -0.2015(9) 0.1400(8) 0.027(3) Uani 1 1 d . U . . .
H14 H 0.6290 -0.2557 0.1506 0.033 Uiso 1 1 calc R . . . .
C15 C 0.5037(8) -0.1705(9) 0.2040(8) 0.027(3) Uani 1 1 d . U . . .
H15 H 0.5329 -0.2046 0.2577 0.032 Uiso 1 1 calc R . . . .
C16 C 0.3607(8) -0.1667(9) 0.3513(7) 0.020(3) Uani 1 1 d . U . . .
C17 C 0.3451(8) -0.2439(8) 0.3259(7) 0.022(3) Uani 1 1 d . U . . .
H17 H 0.3272 -0.2346 0.2703 0.027 Uiso 1 1 calc R . . . .
C18 C 0.3555(8) -0.3327(9) 0.3800(7) 0.022(3) Uani 1 1 d . U . . .
H18 H 0.3376 -0.3801 0.3620 0.026 Uiso 1 1 calc R . . . .
C19 C 0.3921(9) -0.3535(10) 0.4610(8) 0.030(3) Uani 1 1 d . U . . .
H19 H 0.4035 -0.4163 0.4969 0.036 Uiso 1 1 calc R . . . .
C20 C 0.4119(9) -0.2792(9) 0.4884(8) 0.025(3) Uani 1 1 d . U . . .
H20 H 0.4365 -0.2925 0.5431 0.030 Uiso 1 1 calc R . . . .
C21 C 0.3952(8) -0.1852(9) 0.4348(7) 0.019(3) Uani 1 1 d . U . . .
H21 H 0.4067 -0.1351 0.4539 0.022 Uiso 1 1 calc R . . . .
C22 C 0.0711(8) 0.3682(9) 0.2523(8) 0.022(2) Uani 1 1 d . U . . .
C23 C 0.0268(9) 0.4615(9) 0.1897(8) 0.022(3) Uani 1 1 d . U . . .
C24 C 0.0704(9) 0.4735(9) 0.1069(7) 0.027(3) Uani 1 1 d . U . . .
H24A H 0.0191 0.5316 0.0686 0.041 Uiso 1 1 calc GR . . . .
H24B H 0.0845 0.4131 0.0876 0.041 Uiso 1 1 calc GR . . . .
H24C H 0.1354 0.4834 0.1113 0.041 Uiso 1 1 calc GR . . . .
C25 C -0.0601(9) 0.5442(10) 0.2045(8) 0.029(3) Uani 1 1 d . U . . .
H25 H -0.0896 0.6039 0.1628 0.035 Uiso 1 1 calc R . . . .
C26 C -0.1039(9) 0.5388(10) 0.2814(8) 0.031(3) Uani 1 1 d . U . . .
C27 C -0.1978(9) 0.6290(10) 0.2969(9) 0.048(4) Uani 1 1 d . U . . .
H27A H -0.2029 0.6901 0.2573 0.072 Uiso 1 1 calc GR . . . .
H27B H -0.1877 0.6359 0.3516 0.072 Uiso 1 1 calc GR . . . .
H27C H -0.2623 0.6183 0.2918 0.072 Uiso 1 1 calc GR . . . .
C28 C -0.0595(9) 0.4485(10) 0.3414(8) 0.035(3) Uani 1 1 d . U . . .
H28 H -0.0897 0.4426 0.3917 0.042 Uiso 1 1 calc R . . . .
C29 C 0.0292(9) 0.3659(10) 0.3289(8) 0.030(3) Uani 1 1 d . U . . .
C30 C 0.0713(10) 0.2707(10) 0.3997(8) 0.050(4) Uani 1 1 d . U . . .
H30A H 0.0159 0.2461 0.4136 0.075 Uiso 1 1 calc GR . . . .
H30B H 0.0935 0.2870 0.4468 0.075 Uiso 1 1 calc GR . . . .
H30C H 0.1310 0.2189 0.3835 0.075 Uiso 1 1 calc GR . . . .
C31 C 0.2787(8) 0.3378(9) 0.3484(8) 0.022(3) Uani 1 1 d . U . . .
C32 C 0.2276(8) 0.4452(9) 0.3208(8) 0.025(3) Uani 1 1 d . U . . .
H32 H 0.2067 0.4752 0.2650 0.030 Uiso 1 1 calc R . . . .
C33 C 0.2087(10) 0.5052(10) 0.3749(9) 0.036(3) Uani 1 1 d . U . . .
H33 H 0.1681 0.5750 0.3567 0.043 Uiso 1 1 calc R . . . .
C34 C 0.2485(10) 0.4645(10) 0.4558(9) 0.038(3) Uani 1 1 d . U . . .
H34 H 0.2396 0.5070 0.4913 0.046 Uiso 1 1 calc R . . . .
C35 C 0.3017(10) 0.3608(10) 0.4842(8) 0.035(3) Uani 1 1 d . U . . .
H35 H 0.3272 0.3321 0.5393 0.042 Uiso 1 1 calc R . . . .
C36 C 0.3168(8) 0.2995(10) 0.4298(8) 0.024(3) Uani 1 1 d . U . . .
H36 H 0.3543 0.2293 0.4492 0.029 Uiso 1 1 calc R . . . .
C37 C 0.3550(9) 0.3227(9) 0.1945(8) 0.021(3) Uani 1 1 d . U . . .
C38 C 0.3373(8) 0.3283(8) 0.1117(7) 0.025(3) Uani 1 1 d . U . . .
H38 H 0.2843 0.3101 0.0948 0.030 Uiso 1 1 calc R . . . .
C39 C 0.3980(9) 0.3608(9) 0.0546(8) 0.033(3) Uani 1 1 d . U . . .
H39 H 0.3858 0.3635 -0.0007 0.039 Uiso 1 1 calc R . . . .
C40 C 0.4754(10) 0.3890(10) 0.0769(9) 0.042(4) Uani 1 1 d . U . . .
H40 H 0.5139 0.4129 0.0370 0.051 Uiso 1 1 calc R . . . .
C41 C 0.4971(10) 0.3818(10) 0.1609(10) 0.044(4) Uani 1 1 d . U . . .
H41 H 0.5520 0.3978 0.1773 0.053 Uiso 1 1 calc R . . . .
C42 C 0.4345(9) 0.3502(9) 0.2191(8) 0.035(3) Uani 1 1 d . U . . .
H42 H 0.4460 0.3475 0.2744 0.042 Uiso 1 1 calc R . . . .
C43 C -0.1578(9) 0.3052(9) 0.2148(8) 0.024(3) Uani 1 1 d . U . . .
C44 C -0.2083(9) 0.4075(10) 0.1650(8) 0.028(3) Uani 1 1 d . U . . .
C45 C -0.1736(9) 0.4428(9) 0.0818(7) 0.033(3) Uani 1 1 d . U . . .
H45A H -0.1000 0.4006 0.0789 0.050 Uiso 1 1 calc GR . . . .
H45B H -0.1819 0.5126 0.0738 0.050 Uiso 1 1 calc GR . . . .
H45C H -0.2168 0.4380 0.0396 0.050 Uiso 1 1 calc GR . . . .
C46 C -0.2962(9) 0.4751(10) 0.1923(8) 0.026(3) Uani 1 1 d . U . . .
H46 H -0.3345 0.5385 0.1567 0.031 Uiso 1 1 calc R . . . .
C47 C -0.3302(10) 0.4531(10) 0.2700(8) 0.032(3) Uani 1 1 d . U . . .
C48 C -0.4285(9) 0.5286(10) 0.2982(9) 0.049(4) Uani 1 1 d . U . . .
H48A H -0.4474 0.5954 0.2621 0.074 Uiso 1 1 calc GR . . . .
H48B H -0.4132 0.5305 0.3535 0.074 Uiso 1 1 calc GR . . . .
H48C H -0.4867 0.5076 0.2969 0.074 Uiso 1 1 calc GR . . . .
C49 C -0.2756(9) 0.3555(10) 0.3196(9) 0.036(3) Uani 1 1 d . U . . .
H49 H -0.2977 0.3385 0.3719 0.043 Uiso 1 1 calc R . . . .
C50 C -0.1909(10) 0.2839(10) 0.2948(8) 0.030(3) Uani 1 1 d . U . . .
C51 C -0.1321(10) 0.1807(10) 0.3553(8) 0.043(4) Uani 1 1 d . U . . .
H51A H -0.1771 0.1432 0.3641 0.064 Uiso 1 1 calc GR . . . .
H51B H -0.1144 0.1910 0.4068 0.064 Uiso 1 1 calc GR . . . .
H51C H -0.0678 0.1428 0.3330 0.064 Uiso 1 1 calc GR . . . .
C52 C -0.1408(8) 0.0796(9) 0.1484(8) 0.023(3) Uani 1 1 d . U . . .
C53 C -0.2008(9) 0.0774(11) 0.2159(9) 0.041(3) Uani 1 1 d . U . . .
H53 H -0.2080 0.1226 0.2486 0.049 Uiso 1 1 calc R . . . .
C54 C -0.2508(11) 0.0090(12) 0.2359(10) 0.055(4) Uani 1 1 d . U . . .
H54 H -0.2882 0.0058 0.2828 0.066 Uiso 1 1 calc R . . . .
C55 C -0.2429(10) -0.0559(11) 0.1823(9) 0.045(4) Uani 1 1 d . U . . .
H55 H -0.2781 -0.0999 0.1929 0.054 Uiso 1 1 calc R . . . .
C56 C -0.1842(10) -0.0538(10) 0.1158(9) 0.041(4) Uani 1 1 d . U . . .
H56 H -0.1783 -0.0974 0.0819 0.050 Uiso 1 1 calc R . . . .
C57 C -0.1321(9) 0.0146(10) 0.0980(9) 0.036(3) Uani 1 1 d . U . . .
H57 H -0.0921 0.0158 0.0524 0.043 Uiso 1 1 calc R . . . .
C58 C -0.1465(9) 0.2404(9) 0.0210(8) 0.026(3) Uani 1 1 d . U . . .
C59 C -0.2544(9) 0.2657(10) 0.0087(8) 0.034(4) Uani 1 1 d . U . . .
H59 H -0.2907 0.2433 0.0513 0.041 Uiso 1 1 calc R . . . .
C60 C -0.3096(10) 0.3249(10) -0.0673(8) 0.034(3) Uani 1 1 d . U . . .
H60 H -0.3822 0.3406 -0.0756 0.041 Uiso 1 1 calc R . . . .
C61 C -0.2572(10) 0.3597(10) -0.1294(9) 0.039(4) Uani 1 1 d . U . . .
H61 H -0.2949 0.4003 -0.1795 0.047 Uiso 1 1 calc R . . . .
C62 C -0.1508(9) 0.3361(9) -0.1194(8) 0.034(3) Uani 1 1 d . U . . .
H62 H -0.1163 0.3599 -0.1626 0.041 Uiso 1 1 calc R . . . .
C63 C -0.0925(9) 0.2752(9) -0.0431(8) 0.029(3) Uani 1 1 d . U . . .
H63 H -0.0196 0.2587 -0.0358 0.034 Uiso 1 1 calc R . . . .
C64 C 0.5142(10) 0.1280(9) 0.3549(8) 0.034(2) Uani 1 1 d . U . . .
C65 C 0.4698(10) 0.0861(9) 0.2007(8) 0.030(2) Uani 1 1 d . U . . .
C66 C 0.5429(9) -0.0640(10) 0.3537(8) 0.031(2) Uani 1 1 d . U . . .
C67 C 0.3516(9) 0.0620(9) 0.4248(7) 0.0233(13) Uani 1 1 d . U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Cl1 2.606(3) . ?
U1 P3 2.911(3) . ?
U1 N1 2.267(9) . ?
U1 N2 2.243(10) . ?
U1 N3 2.270(9) . ?
U1 C22 2.970(12) . ?
W1 P1 2.528(3) . ?
W1 P2 2.521(3) . ?
W1 C64 2.004(13) . ?
W1 C65 2.065(13) . ?
W1 C66 2.015(12) . ?
W1 C67 1.986(12) . ?
P1 N1 1.706(9) . ?
P1 C10 1.832(12) . ?
P1 C16 1.853(12) . ?
P2 N2 1.701(9) . ?
P2 C31 1.851(13) . ?
P2 C37 1.846(12) . ?
P3 N3 1.663(11) . ?
P3 C52 1.826(12) . ?
P3 C58 1.847(12) . ?
O1 C64 1.146(13) . ?
O2 C65 1.122(14) . ?
O3 C66 1.123(13) . ?
O4 C67 1.174(13) . ?
N1 C1 1.439(14) . ?
N2 C22 1.423(14) . ?
N3 C43 1.441(14) . ?
C1 C2 1.452(17) . ?
C1 C8 1.405(16) . ?
C2 C3 1.478(16) . ?
C2 C4 1.347(16) . ?
C4 C5 1.380(17) . ?
C5 C6 1.513(16) . ?
C5 C7 1.393(17) . ?
C7 C8 1.380(16) . ?
C8 C9 1.509(16) . ?
C10 C11 1.395(15) . ?
C10 C15 1.372(14) . ?
C11 C12 1.363(16) . ?
C12 C13 1.380(15) . ?
C13 C14 1.355(15) . ?
C14 C15 1.380(15) . ?
C16 C17 1.386(15) . ?
C16 C21 1.411(15) . ?
C17 C18 1.358(15) . ?
C18 C19 1.375(15) . ?
C19 C20 1.391(16) . ?
C20 C21 1.392(14) . ?
C22 C23 1.427(15) . ?
C22 C29 1.393(17) . ?
C23 C24 1.497(16) . ?
C23 C25 1.395(16) . ?
C25 C26 1.407(17) . ?
C26 C27 1.512(16) . ?
C26 C28 1.378(17) . ?
C28 C29 1.394(16) . ?
C29 C30 1.518(17) . ?
C31 C32 1.412(15) . ?
C31 C36 1.370(15) . ?
C32 C33 1.358(16) . ?
C33 C34 1.371(17) . ?
C34 C35 1.370(16) . ?
C35 C36 1.382(16) . ?
C37 C38 1.388(16) . ?
C37 C42 1.394(15) . ?
C38 C39 1.374(16) . ?
C39 C40 1.361(17) . ?
C40 C41 1.412(19) . ?
C41 C42 1.399(16) . ?
C43 C44 1.432(16) . ?
C43 C50 1.409(17) . ?
C44 C45 1.501(16) . ?
C44 C46 1.376(16) . ?
C46 C47 1.380(17) . ?
C47 C48 1.519(16) . ?
C47 C49 1.388(17) . ?
C49 C50 1.361(16) . ?
C50 C51 1.524(16) . ?
C52 C53 1.383(17) . ?
C52 C57 1.385(17) . ?
C53 C54 1.397(18) . ?
C54 C55 1.425(19) . ?
C55 C56 1.360(18) . ?
C56 C57 1.417(17) . ?
C58 C59 1.376(14) . ?
C58 C63 1.400(16) . ?
C59 C60 1.394(16) . ?
C60 C61 1.363(17) . ?
C61 C62 1.357(15) . ?
C62 C63 1.416(15) . ?

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
Cl1 U1 P3 83.44(10) . . ?
Cl1 U1 C22 104.1(3) . . ?
P3 U1 C22 117.8(2) . . ?
N1 U1 Cl1 105.9(3) . . ?
N1 U1 P3 95.9(3) . . ?
N1 U1 N3 114.1(3) . . ?
N1 U1 C22 136.9(3) . . ?
N2 U1 Cl1 95.7(3) . . ?
N2 U1 P3 143.9(2) . . ?
N2 U1 N1 118.8(3) . . ?
N2 U1 N3 113.8(4) . . ?
N2 U1 C22 27.4(3) . . ?
N3 U1 Cl1 105.5(3) . . ?
N3 U1 P3 34.7(3) . . ?
N3 U1 C22 86.3(3) . . ?
P2 W1 P1 112.23(10) . . ?
C64 W1 P1 165.7(4) . . ?
C64 W1 P2 81.9(3) . . ?
C64 W1 C65 91.4(5) . . ?
C64 W1 C66 84.1(5) . . ?
C65 W1 P1 86.6(4) . . ?
C65 W1 P2 88.0(3) . . ?
C66 W1 P1 81.7(4) . . ?
C66 W1 P2 165.5(3) . . ?
C66 W1 C65 88.7(5) . . ?
C67 W1 P1 90.8(4) . . ?
C67 W1 P2 88.5(3) . . ?
C67 W1 C64 92.2(5) . . ?
C67 W1 C65 174.6(5) . . ?
C67 W1 C66 95.6(5) . . ?
N1 P1 W1 118.5(4) . . ?
N1 P1 C10 108.8(5) . . ?
N1 P1 C16 103.5(5) . . ?
C10 P1 W1 108.8(4) . . ?
C10 P1 C16 97.6(5) . . ?
C16 P1 W1 117.4(4) . . ?
N2 P2 W1 117.1(4) . . ?
N2 P2 C31 103.5(5) . . ?
N2 P2 C37 109.4(5) . . ?
C31 P2 W1 119.0(4) . . ?
C37 P2 W1 108.2(4) . . ?
C37 P2 C31 97.7(6) . . ?
N3 P3 U1 51.0(3) . . ?
N3 P3 C52 114.1(6) . . ?
N3 P3 C58 113.6(5) . . ?
C52 P3 U1 133.4(4) . . ?
C52 P3 C58 97.4(5) . . ?
C58 P3 U1 129.2(4) . . ?
P1 N1 U1 120.2(5) . . ?
C1 N1 U1 114.2(6) . . ?
C1 N1 P1 124.5(7) . . ?
P2 N2 U1 124.3(5) . . ?
C22 N2 U1 106.0(7) . . ?
C22 N2 P2 128.2(8) . . ?
P3 N3 U1 94.3(4) . . ?
C43 N3 U1 135.0(8) . . ?
C43 N3 P3 130.1(8) . . ?
N1 C1 C2 121.2(11) . . ?
C8 C1 N1 119.9(12) . . ?
C8 C1 C2 118.4(12) . . ?
C1 C2 C3 120.0(12) . . ?
C4 C2 C1 118.0(12) . . ?
C4 C2 C3 122.1(13) . . ?
C2 C4 C5 124.5(14) . . ?
C4 C5 C6 123.1(13) . . ?
C4 C5 C7 117.3(13) . . ?
C7 C5 C6 119.6(13) . . ?
C8 C7 C5 121.7(13) . . ?
C1 C8 C9 120.8(12) . . ?
C7 C8 C1 119.9(13) . . ?
C7 C8 C9 119.2(12) . . ?
C11 C10 P1 121.3(9) . . ?
C15 C10 P1 122.7(9) . . ?
C15 C10 C11 115.4(12) . . ?
C12 C11 C10 122.6(11) . . ?
C11 C12 C13 119.1(12) . . ?
C14 C13 C12 120.7(13) . . ?
C13 C14 C15 118.5(12) . . ?
C10 C15 C14 123.6(12) . . ?
C17 C16 P1 120.7(9) . . ?
C17 C16 C21 118.2(11) . . ?
C21 C16 P1 121.1(9) . . ?
C18 C17 C16 121.7(12) . . ?
C17 C18 C19 120.8(13) . . ?
C18 C19 C20 119.0(12) . . ?
C19 C20 C21 120.8(12) . . ?
C20 C21 C16 119.3(12) . . ?
N2 C22 U1 46.6(5) . . ?
N2 C22 C23 121.3(12) . . ?
C23 C22 U1 116.3(8) . . ?
C29 C22 U1 111.9(9) . . ?
C29 C22 N2 120.3(11) . . ?
C29 C22 C23 117.7(12) . . ?
C22 C23 C24 121.7(11) . . ?
C25 C23 C22 120.2(12) . . ?
C25 C23 C24 118.1(11) . . ?
C23 C25 C26 121.1(12) . . ?
C25 C26 C27 120.7(12) . . ?
C28 C26 C25 118.0(12) . . ?
C28 C26 C27 121.3(13) . . ?
C26 C28 C29 121.9(14) . . ?
C22 C29 C28 120.9(13) . . ?
C22 C29 C30 121.8(12) . . ?
C28 C29 C30 117.1(12) . . ?
C32 C31 P2 119.8(9) . . ?
C36 C31 P2 123.6(10) . . ?
C36 C31 C32 116.5(12) . . ?
C33 C32 C31 120.7(12) . . ?
C32 C33 C34 121.0(13) . . ?
C35 C34 C33 119.6(14) . . ?
C34 C35 C36 119.2(13) . . ?
C31 C36 C35 122.7(12) . . ?
C38 C37 P2 121.2(9) . . ?
C38 C37 C42 119.6(12) . . ?
C42 C37 P2 118.3(9) . . ?
C39 C38 C37 120.0(12) . . ?
C40 C39 C38 121.6(14) . . ?
C39 C40 C41 119.7(14) . . ?
C42 C41 C40 118.8(13) . . ?
C37 C42 C41 120.2(13) . . ?
C44 C43 N3 121.1(12) . . ?
C50 C43 N3 121.1(11) . . ?
C50 C43 C44 117.5(12) . . ?
C43 C44 C45 122.9(11) . . ?
C46 C44 C43 118.6(12) . . ?
C46 C44 C45 118.4(11) . . ?
C44 C46 C47 123.1(12) . . ?
C46 C47 C48 122.0(12) . . ?
C46 C47 C49 117.0(12) . . ?
C49 C47 C48 120.8(13) . . ?
C50 C49 C47 122.6(13) . . ?
C43 C50 C51 120.7(12) . . ?
C49 C50 C43 120.4(12) . . ?
C49 C50 C51 118.9(13) . . ?
C53 C52 P3 124.9(11) . . ?
C53 C52 C57 119.6(13) . . ?
C57 C52 P3 115.5(10) . . ?
C52 C53 C54 121.5(15) . . ?
C53 C54 C55 118.1(15) . . ?
C56 C55 C54 120.5(15) . . ?
C55 C56 C57 120.2(15) . . ?
C52 C57 C56 120.0(14) . . ?
C59 C58 P3 122.9(10) . . ?
C59 C58 C63 119.6(12) . . ?
C63 C58 P3 117.4(9) . . ?
C58 C59 C60 120.3(13) . . ?
C61 C60 C59 120.0(12) . . ?
C62 C61 C60 121.2(13) . . ?
C61 C62 C63 120.1(13) . . ?
C58 C63 C62 118.8(11) . . ?
O1 C64 W1 171.5(12) . . ?
O2 C65 W1 177.4(12) . . ?
O3 C66 W1 175.8(11) . . ?
O4 C67 W1 176.8(10) . . ?

_olex2_date_sample_submission    2016-11-30
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.400
_oxdiff_exptl_absorpt_empirical_full_min 0.662
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_ThCl
_database_code_depnum_ccdc_archive 'CCDC 1508436'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_nottingham_internal_coll_name   THAALA
_nottingham_internal_coll_number 13011
_nottingham_internal_coll_client AA/STL
_nottingham_internal_coll_type   CUSTOM
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '10 AND 40'
_nottingham_internal_coll_frame_width 1
_nottingham_internal_coll_user   AA
_nottingham_internal_coll_date   20/11/2013
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 21/11/2013
_nottingham_internal_process_user AA
_nottingham_internal_solution_date 21/11/2013
_nottingham_internal_solution_user AA
_nottingham_internal_refinement_date 29/09/2016
_nottingham_internal_refinement_user AA/AW
_nottingham_internal_validation_date 29/09/2016
_nottingham_internal_validation_user AW
_nottingham_internal_archive_date 29/09/2016
_refine_special_details          ?
_audit_creation_date             2016-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H63 Cl N3 P3 Th'
_chemical_formula_sum            'C63 H63 Cl N3 P3 Th'
_chemical_formula_weight         1222.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C63 H63 N3 P3 Th1 Cl'
_chemical_oxdiff_usercomment     
'THAALA #13011 IN FOMBLIN FILM ON MICROMOUNT FOR AA/STL'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   13.04797(8)
_cell_length_b                   25.46193(15)
_cell_length_c                   16.86018(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.4230(6)
_cell_angle_gamma                90
_cell_volume                     5554.46(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46891
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.2670
_cell_measurement_theta_min      3.1460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.234
_exptl_absorpt_correction_T_max  1.003
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.0556
_exptl_crystal_size_min          0.0464
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            83099
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.525
_diffrn_reflns_theta_min         3.162
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3271
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   16.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2573   57.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega   31.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2573   38.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00    5.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2573  -57.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2573  -57.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
  5 omega  122.00  174.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276   77.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00   82.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276  -30.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00  133.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276  -77.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
  8 omega   28.00   87.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276  -94.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
  9 omega   49.00   85.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276  -45.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   42.00  127.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276  -61.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega   92.00  163.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276   77.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
 12 omega  -31.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2573  -38.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
 13 omega  -28.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2573  -57.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 14 omega   10.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2573   77.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
 15 omega   76.00  171.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276   61.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 16 omega   80.00  172.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276   45.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
 17 omega   80.00  172.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276   45.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
 18 omega   76.00  171.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276   61.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 19 omega   33.00  121.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276 -125.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 20 omega   62.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276   15.0000  150.0000 116

#__ type_ start__ end____ width___ exp.time_
 21 omega  -92.00   -2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
 22 omega   10.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2573   77.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
 23 omega   15.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2573   57.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
 24 omega   72.00  174.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276   77.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
 25 omega   76.00  171.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276   61.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 26 omega   72.00  174.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276   77.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
 27 omega   23.00   75.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276  -94.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 28 omega   72.00  174.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276   77.0000   60.0000 102
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0273475000
_diffrn_orient_matrix_UB_12      -0.0440602000
_diffrn_orient_matrix_UB_13      -0.0617164000
_diffrn_orient_matrix_UB_21      -0.0834881000
_diffrn_orient_matrix_UB_22      0.0352996000
_diffrn_orient_matrix_UB_23      -0.0457210000
_diffrn_orient_matrix_UB_31      0.0803772000
_diffrn_orient_matrix_UB_32      0.0217791000
_diffrn_orient_matrix_UB_33      -0.0508728000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10585
_reflns_number_total             11261
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.064
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+2.1518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0626
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C28(H28), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C46(H46), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C),
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.98104(2) 0.86420(2) 0.76100(2) 0.02327(4) Uani 1 1 d . . . . .
Cl1 Cl 1.06549(6) 0.81130(3) 0.88973(4) 0.03873(14) Uani 1 1 d . . . . .
P1 P 1.12594(5) 0.95365(2) 0.76019(4) 0.02515(12) Uani 1 1 d . . . . .
P2 P 0.99081(5) 0.77264(3) 0.65534(4) 0.02788(13) Uani 1 1 d . . . . .
P3 P 0.87382(5) 0.92888(2) 0.86282(4) 0.02574(12) Uani 1 1 d . . . . .
N1 N 1.11408(16) 0.90135(8) 0.69831(12) 0.0254(4) Uani 1 1 d . . . . .
N2 N 0.88543(16) 0.79840(8) 0.68881(12) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.82503(16) 0.90884(8) 0.77069(13) 0.0269(4) Uani 1 1 d . . . . .
C1 C 1.18061(19) 0.88828(9) 0.64010(14) 0.0247(5) Uani 1 1 d . . . . .
C2 C 1.2720(2) 0.85951(9) 0.66120(16) 0.0266(5) Uani 1 1 d . . . . .
C3 C 1.2988(2) 0.83600(11) 0.74324(16) 0.0331(6) Uani 1 1 d . . . . .
H3A H 1.3421 0.8606 0.7774 0.050 Uiso 1 1 calc GR . . . .
H3B H 1.3365 0.8030 0.7390 0.050 Uiso 1 1 calc GR . . . .
H3C H 1.2352 0.8290 0.7667 0.050 Uiso 1 1 calc GR . . . .
C4 C 1.3379(2) 0.85088(11) 0.60387(16) 0.0302(5) Uani 1 1 d . . . . .
H4 H 1.4006 0.8323 0.6189 0.036 Uiso 1 1 calc R . . . .
C5 C 1.3154(2) 0.86837(10) 0.52548(17) 0.0300(5) Uani 1 1 d . . . . .
C6 C 1.3927(3) 0.86141(12) 0.46669(19) 0.0398(7) Uani 1 1 d . . . . .
H6A H 1.4053 0.8239 0.4595 0.060 Uiso 1 1 calc GR . . . .
H6B H 1.4576 0.8788 0.4873 0.060 Uiso 1 1 calc GR . . . .
H6C H 1.3650 0.8770 0.4152 0.060 Uiso 1 1 calc GR . . . .
C7 C 1.2200(2) 0.89230(10) 0.50411(15) 0.0305(5) Uani 1 1 d . . . . .
H7 H 1.2007 0.9022 0.4499 0.037 Uiso 1 1 calc R . . . .
C8 C 1.1519(2) 0.90218(10) 0.55926(15) 0.0289(5) Uani 1 1 d . . . . .
C9 C 1.0478(2) 0.92611(12) 0.53249(17) 0.0362(6) Uani 1 1 d . . . . .
H9A H 0.9934 0.9011 0.5418 0.054 Uiso 1 1 calc GR . . . .
H9B H 1.0421 0.9344 0.4753 0.054 Uiso 1 1 calc GR . . . .
H9C H 1.0400 0.9583 0.5629 0.054 Uiso 1 1 calc GR . . . .
C10 C 1.2491(2) 0.95143(10) 0.82591(15) 0.0277(5) Uani 1 1 d . . . . .
C11 C 1.2480(2) 0.92819(11) 0.90081(16) 0.0358(6) Uani 1 1 d . . . . .
H11 H 1.1845 0.9165 0.9165 0.043 Uiso 1 1 calc R . . . .
C12 C 1.3387(3) 0.92207(13) 0.95240(17) 0.0444(7) Uani 1 1 d . . . . .
H12 H 1.3372 0.9061 1.0031 0.053 Uiso 1 1 calc R . . . .
C13 C 1.4313(3) 0.93919(13) 0.93025(18) 0.0424(7) Uani 1 1 d . . . . .
H13 H 1.4934 0.9347 0.9657 0.051 Uiso 1 1 calc R . . . .
C14 C 1.4340(2) 0.96281(12) 0.85698(18) 0.0371(6) Uani 1 1 d . . . . .
H14 H 1.4977 0.9748 0.8421 0.044 Uiso 1 1 calc R . . . .
C15 C 1.3427(2) 0.96896(10) 0.80487(16) 0.0308(5) Uani 1 1 d . . . . .
H15 H 1.3446 0.9853 0.7544 0.037 Uiso 1 1 calc R . . . .
C16 C 1.1357(2) 1.01499(10) 0.70559(15) 0.0274(5) Uani 1 1 d . . . . .
C17 C 1.1901(2) 1.02022(10) 0.64012(16) 0.0296(5) Uani 1 1 d . . . . .
H17 H 1.2246 0.9906 0.6217 0.036 Uiso 1 1 calc R . . . .
C18 C 1.1946(2) 1.06825(11) 0.60158(16) 0.0320(5) Uani 1 1 d . . . . .
H18 H 1.2319 1.0713 0.5570 0.038 Uiso 1 1 calc R . . . .
C19 C 1.1450(2) 1.11171(11) 0.62797(18) 0.0375(6) Uani 1 1 d . . . . .
H19 H 1.1478 1.1445 0.6016 0.045 Uiso 1 1 calc R . . . .
C20 C 1.0911(3) 1.10695(11) 0.6931(2) 0.0429(7) Uani 1 1 d . . . . .
H20 H 1.0575 1.1368 0.7118 0.051 Uiso 1 1 calc R . . . .
C21 C 1.0856(2) 1.05902(11) 0.73147(18) 0.0366(6) Uani 1 1 d . . . . .
H21 H 1.0475 1.0561 0.7756 0.044 Uiso 1 1 calc R . . . .
C22 C 0.78178(19) 0.77911(9) 0.67522(15) 0.0248(5) Uani 1 1 d . . . . .
C23 C 0.7115(2) 0.79988(10) 0.61252(15) 0.0281(5) Uani 1 1 d . . . . .
C24 C 0.7405(2) 0.84358(11) 0.55966(17) 0.0346(6) Uani 1 1 d . . . . .
H24A H 0.7193 0.8773 0.5803 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.7057 0.8384 0.5052 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.8156 0.8435 0.5591 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.6114(2) 0.77994(10) 0.59978(16) 0.0321(6) Uani 1 1 d . . . . .
H25 H 0.5650 0.7933 0.5564 0.039 Uiso 1 1 calc R . . . .
C26 C 0.5768(2) 0.74134(10) 0.64792(18) 0.0329(6) Uani 1 1 d . . . . .
C27 C 0.4690(2) 0.71929(12) 0.6308(2) 0.0472(8) Uani 1 1 d . . . . .
H27A H 0.4226 0.7390 0.6611 0.071 Uiso 1 1 calc GR . . . .
H27B H 0.4695 0.6823 0.6468 0.071 Uiso 1 1 calc GR . . . .
H27C H 0.4449 0.7222 0.5735 0.071 Uiso 1 1 calc GR . . . .
C28 C 0.6458(2) 0.72322(10) 0.71187(16) 0.0309(5) Uani 1 1 d . . . . .
H28 H 0.6228 0.6977 0.7468 0.037 Uiso 1 1 calc R . . . .
C29 C 0.7469(2) 0.74107(9) 0.72645(15) 0.0271(5) Uani 1 1 d . . . . .
C30 C 0.8155(2) 0.72005(12) 0.79809(17) 0.0370(6) Uani 1 1 d . . . . .
H30A H 0.8503 0.6882 0.7830 0.055 Uiso 1 1 calc GR . . . .
H30B H 0.7736 0.7118 0.8406 0.055 Uiso 1 1 calc GR . . . .
H30C H 0.8673 0.7465 0.8173 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.9738(2) 0.76563(10) 0.54687(16) 0.0312(5) Uani 1 1 d . . . . .
C32 C 1.0587(2) 0.77845(11) 0.50807(17) 0.0351(6) Uani 1 1 d . . . . .
H32 H 1.1196 0.7920 0.5380 0.042 Uiso 1 1 calc R . . . .
C33 C 1.0544(3) 0.77147(12) 0.42597(18) 0.0420(7) Uani 1 1 d . . . . .
H33 H 1.1126 0.7803 0.4001 0.050 Uiso 1 1 calc R . . . .
C34 C 0.9670(3) 0.75188(12) 0.38207(18) 0.0421(7) Uani 1 1 d . . . . .
H34 H 0.9649 0.7467 0.3261 0.050 Uiso 1 1 calc R . . . .
C35 C 0.8812(3) 0.73954(12) 0.41962(18) 0.0399(6) Uani 1 1 d . . . . .
H35 H 0.8203 0.7265 0.3891 0.048 Uiso 1 1 calc R . . . .
C36 C 0.8843(2) 0.74623(11) 0.50118(17) 0.0351(6) Uani 1 1 d . . . . .
H36 H 0.8255 0.7377 0.5265 0.042 Uiso 1 1 calc R . . . .
C37 C 1.0107(2) 0.70426(11) 0.68744(17) 0.0341(6) Uani 1 1 d . . . . .
C38 C 0.9712(3) 0.66117(12) 0.64290(19) 0.0400(6) Uani 1 1 d . . . . .
H38 H 0.9314 0.6664 0.5922 0.048 Uiso 1 1 calc R . . . .
C39 C 0.9893(3) 0.61054(13) 0.6719(2) 0.0498(8) Uani 1 1 d . . . . .
H39 H 0.9622 0.5814 0.6408 0.060 Uiso 1 1 calc R . . . .
C40 C 1.0460(4) 0.60243(15) 0.7451(2) 0.0613(10) Uani 1 1 d . . . . .
H40 H 1.0575 0.5677 0.7649 0.074 Uiso 1 1 calc R . . . .
C41 C 1.0863(4) 0.64446(17) 0.7898(3) 0.0673(12) Uani 1 1 d . . . . .
H41 H 1.1251 0.6388 0.8407 0.081 Uiso 1 1 calc R . . . .
C42 C 1.0704(3) 0.69533(14) 0.7607(2) 0.0511(8) Uani 1 1 d . . . . .
H42 H 1.1004 0.7241 0.7911 0.061 Uiso 1 1 calc R . . . .
C43 C 0.7325(2) 0.92858(10) 0.72550(15) 0.0277(5) Uani 1 1 d . . . . .
C44 C 0.6349(2) 0.90826(10) 0.73412(16) 0.0304(5) Uani 1 1 d . . . . .
C45 C 0.6205(2) 0.86315(10) 0.78915(19) 0.0349(6) Uani 1 1 d . . . . .
H45A H 0.6812 0.8402 0.7930 0.052 Uiso 1 1 calc GR . . . .
H45B H 0.5588 0.8432 0.7680 0.052 Uiso 1 1 calc GR . . . .
H45C H 0.6122 0.8767 0.8424 0.052 Uiso 1 1 calc GR . . . .
C46 C 0.5486(2) 0.93064(11) 0.69016(16) 0.0330(6) Uani 1 1 d . . . . .
H46 H 0.4823 0.9172 0.6966 0.040 Uiso 1 1 calc R . . . .
C47 C 0.5551(2) 0.97175(12) 0.63737(17) 0.0344(6) Uani 1 1 d . . . . .
C48 C 0.4580(2) 0.99611(14) 0.59354(18) 0.0423(7) Uani 1 1 d . . . . .
H48A H 0.4768 1.0256 0.5611 0.063 Uiso 1 1 calc GR . . . .
H48B H 0.4140 1.0087 0.6324 0.063 Uiso 1 1 calc GR . . . .
H48C H 0.4205 0.9697 0.5588 0.063 Uiso 1 1 calc GR . . . .
C49 C 0.6527(2) 0.98955(12) 0.62631(17) 0.0350(6) Uani 1 1 d . . . . .
H49 H 0.6589 1.0169 0.5889 0.042 Uiso 1 1 calc R . . . .
C50 C 0.7418(2) 0.96829(12) 0.66876(17) 0.0343(6) Uani 1 1 d . . . . .
C51 C 0.8462(2) 0.98744(14) 0.6533(2) 0.0458(8) Uani 1 1 d . . . . .
H51A H 0.8804 1.0051 0.7011 0.069 Uiso 1 1 calc GR . . . .
H51B H 0.8381 1.0122 0.6084 0.069 Uiso 1 1 calc GR . . . .
H51C H 0.8882 0.9575 0.6402 0.069 Uiso 1 1 calc GR . . . .
C52 C 0.7994(2) 0.90586(11) 0.94055(15) 0.0285(5) Uani 1 1 d . . . . .
C53 C 0.7976(2) 0.85165(12) 0.95329(18) 0.0349(6) Uani 1 1 d . . . . .
H53 H 0.8283 0.8288 0.9186 0.042 Uiso 1 1 calc R . . . .
C54 C 0.7516(2) 0.83098(12) 1.01589(19) 0.0394(6) Uani 1 1 d . . . . .
H54 H 0.7487 0.7940 1.0230 0.047 Uiso 1 1 calc R . . . .
C55 C 0.7100(3) 0.86436(13) 1.0682(2) 0.0459(8) Uani 1 1 d . . . . .
H55 H 0.6800 0.8503 1.1121 0.055 Uiso 1 1 calc R . . . .
C56 C 0.7119(3) 0.91793(14) 1.0567(2) 0.0476(8) Uani 1 1 d . . . . .
H56 H 0.6830 0.9407 1.0926 0.057 Uiso 1 1 calc R . . . .
C57 C 0.7560(2) 0.93889(11) 0.99275(18) 0.0360(6) Uani 1 1 d . . . . .
H57 H 0.7564 0.9758 0.9848 0.043 Uiso 1 1 calc R . . . .
C58 C 0.8689(2) 1.00009(10) 0.87198(16) 0.0295(5) Uani 1 1 d . . . . .
C59 C 0.7812(2) 1.03016(11) 0.84638(18) 0.0375(6) Uani 1 1 d . . . . .
H59 H 0.7205 1.0137 0.8206 0.045 Uiso 1 1 calc R . . . .
C60 C 0.7830(3) 1.08395(11) 0.85873(19) 0.0403(6) Uani 1 1 d . . . . .
H60 H 0.7246 1.1045 0.8388 0.048 Uiso 1 1 calc R . . . .
C61 C 0.8693(3) 1.10806(11) 0.89995(18) 0.0401(7) Uani 1 1 d . . . . .
H61 H 0.8684 1.1446 0.9110 0.048 Uiso 1 1 calc R . . . .
C62 C 0.9561(2) 1.07882(11) 0.92471(17) 0.0384(6) Uani 1 1 d . . . . .
H62 H 1.0157 1.0953 0.9522 0.046 Uiso 1 1 calc R . . . .
C63 C 0.9570(2) 1.02501(11) 0.90965(16) 0.0312(5) Uani 1 1 d . . . . .
H63 H 1.0181 1.0052 0.9252 0.037 Uiso 1 1 calc R . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 Cl1 2.6686(6) . ?
Th1 P1 2.9612(6) . ?
Th1 P2 2.9469(6) . ?
Th1 P3 2.8700(6) . ?
Th1 N1 2.345(2) . ?
Th1 N2 2.335(2) . ?
Th1 N3 2.356(2) . ?
P1 N1 1.687(2) . ?
P1 C10 1.831(3) . ?
P1 C16 1.826(3) . ?
P2 N2 1.685(2) . ?
P2 C31 1.822(3) . ?
P2 C37 1.832(3) . ?
P3 N3 1.680(2) . ?
P3 C52 1.826(3) . ?
P3 C58 1.822(3) . ?
N1 C1 1.431(3) . ?
N2 C22 1.429(3) . ?
N3 C43 1.433(3) . ?
C1 C2 1.405(4) . ?
C1 C8 1.411(3) . ?
C2 C3 1.506(4) . ?
C2 C4 1.392(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C5 C6 1.512(4) . ?
C5 C7 1.392(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.390(4) . ?
C8 C9 1.503(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.396(4) . ?
C10 C15 1.389(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(4) . ?
C16 C21 1.396(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.410(3) . ?
C22 C29 1.411(4) . ?
C23 C24 1.504(4) . ?
C23 C25 1.392(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.387(4) . ?
C26 C27 1.507(4) . ?
C26 C28 1.391(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.387(4) . ?
C29 C30 1.506(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.396(4) . ?
C31 C36 1.403(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(4) . ?
C37 C42 1.391(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.400(4) . ?
C43 C50 1.408(4) . ?
C44 C45 1.503(4) . ?
C44 C46 1.388(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.384(4) . ?
C47 C48 1.514(4) . ?
C47 C49 1.387(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.394(4) . ?
C50 C51 1.501(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.397(4) . ?
C52 C57 1.390(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.393(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.398(4) . ?
C58 C63 1.393(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.375(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.394(4) . ?
C63 H63 0.9500 . ?

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
Cl1 Th1 P1 101.26(2) . . ?
Cl1 Th1 P2 92.68(2) . . ?
Cl1 Th1 P3 89.15(2) . . ?
P2 Th1 P1 121.887(18) . . ?
P3 Th1 P1 85.541(18) . . ?
P3 Th1 P2 151.408(18) . . ?
N1 Th1 Cl1 108.56(5) . . ?
N1 Th1 P1 34.66(5) . . ?
N1 Th1 P2 87.38(5) . . ?
N1 Th1 P3 118.98(5) . . ?
N1 Th1 N3 122.22(7) . . ?
N2 Th1 Cl1 101.45(5) . . ?
N2 Th1 P1 147.98(5) . . ?
N2 Th1 P2 34.83(5) . . ?
N2 Th1 P3 117.04(5) . . ?
N2 Th1 N1 115.54(7) . . ?
N2 Th1 N3 88.51(7) . . ?
N3 Th1 Cl1 117.19(5) . . ?
N3 Th1 P1 100.78(5) . . ?
N3 Th1 P2 121.93(5) . . ?
N3 Th1 P3 35.83(5) . . ?
N1 P1 Th1 52.26(7) . . ?
N1 P1 C10 110.68(11) . . ?
N1 P1 C16 111.74(11) . . ?
C10 P1 Th1 118.97(8) . . ?
C16 P1 Th1 138.28(8) . . ?
C16 P1 C10 102.63(12) . . ?
N2 P2 Th1 52.31(7) . . ?
N2 P2 C31 112.03(12) . . ?
N2 P2 C37 111.20(12) . . ?
C31 P2 Th1 132.45(9) . . ?
C31 P2 C37 101.41(12) . . ?
C37 P2 Th1 126.07(9) . . ?
N3 P3 Th1 55.15(7) . . ?
N3 P3 C52 113.14(12) . . ?
N3 P3 C58 111.55(11) . . ?
C52 P3 Th1 126.21(9) . . ?
C58 P3 Th1 130.32(9) . . ?
C58 P3 C52 103.35(12) . . ?
P1 N1 Th1 93.08(9) . . ?
C1 N1 Th1 139.93(16) . . ?
C1 N1 P1 126.35(17) . . ?
P2 N2 Th1 92.86(9) . . ?
C22 N2 Th1 139.54(16) . . ?
C22 N2 P2 127.49(17) . . ?
P3 N3 Th1 89.02(9) . . ?
C43 N3 Th1 143.97(16) . . ?
C43 N3 P3 125.30(17) . . ?
C2 C1 N1 121.2(2) . . ?
C2 C1 C8 119.1(2) . . ?
C8 C1 N1 119.7(2) . . ?
C1 C2 C3 121.9(2) . . ?
C4 C2 C1 119.1(2) . . ?
C4 C2 C3 118.9(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 118.8 . . ?
C5 C4 C2 122.4(3) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 C7 117.3(3) . . ?
C7 C5 C6 122.1(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 118.9 . . ?
C8 C7 C5 122.3(2) . . ?
C8 C7 H7 118.9 . . ?
C1 C8 C9 120.6(2) . . ?
C7 C8 C1 119.2(2) . . ?
C7 C8 C9 120.2(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 116.7(2) . . ?
C15 C10 P1 124.6(2) . . ?
C15 C10 C11 118.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 120.7(3) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 P1 123.8(2) . . ?
C17 C16 C21 118.5(2) . . ?
C21 C16 P1 117.6(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C23 C22 N2 120.1(2) . . ?
C23 C22 C29 119.1(2) . . ?
C29 C22 N2 120.7(2) . . ?
C22 C23 C24 122.2(2) . . ?
C25 C23 C22 119.0(2) . . ?
C25 C23 C24 118.8(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25 118.7 . . ?
C26 C25 C23 122.5(2) . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 C28 117.5(2) . . ?
C28 C26 C27 121.2(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28 118.9 . . ?
C29 C28 C26 122.3(3) . . ?
C29 C28 H28 118.9 . . ?
C22 C29 C30 122.0(2) . . ?
C28 C29 C22 119.4(2) . . ?
C28 C29 C30 118.6(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P2 116.5(2) . . ?
C32 C31 C36 118.6(3) . . ?
C36 C31 P2 124.8(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C38 C37 P2 124.2(2) . . ?
C38 C37 C42 118.5(3) . . ?
C42 C37 P2 117.4(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C44 C43 N3 122.1(2) . . ?
C44 C43 C50 119.7(2) . . ?
C50 C43 N3 118.2(2) . . ?
C43 C44 C45 122.3(2) . . ?
C46 C44 C43 118.6(3) . . ?
C46 C44 C45 119.1(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46 118.6 . . ?
C47 C46 C44 122.8(3) . . ?
C47 C46 H46 118.6 . . ?
C46 C47 C48 120.5(3) . . ?
C46 C47 C49 117.9(3) . . ?
C49 C47 C48 121.7(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49 119.2 . . ?
C47 C49 C50 121.6(3) . . ?
C50 C49 H49 119.2 . . ?
C43 C50 C51 120.8(2) . . ?
C49 C50 C43 119.2(3) . . ?
C49 C50 C51 120.0(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 P3 116.6(2) . . ?
C57 C52 P3 123.9(2) . . ?
C57 C52 C53 119.0(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.7(3) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.1(3) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.3(3) . . ?
C57 C56 H56 119.8 . . ?
C52 C57 C56 120.1(3) . . ?
C52 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 P3 123.7(2) . . ?
C63 C58 P3 117.1(2) . . ?
C63 C58 C59 119.1(2) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.9(3) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.6(3) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.7(3) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.2(3) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 C62 120.3(3) . . ?
C58 C63 H63 119.8 . . ?
C62 C63 H63 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 P1 N1 C1 -172.4(2) . . . . ?
Th1 P1 C10 C11 -36.4(2) . . . . ?
Th1 P1 C10 C15 140.6(2) . . . . ?
Th1 P1 C16 C17 -95.4(2) . . . . ?
Th1 P1 C16 C21 84.7(2) . . . . ?
Th1 P2 N2 C22 -176.7(3) . . . . ?
Th1 P2 C31 C32 80.9(2) . . . . ?
Th1 P2 C31 C36 -102.1(2) . . . . ?
Th1 P2 C37 C38 149.8(2) . . . . ?
Th1 P2 C37 C42 -31.0(3) . . . . ?
Th1 P3 N3 C43 -168.2(2) . . . . ?
Th1 P3 C52 C53 2.3(3) . . . . ?
Th1 P3 C52 C57 174.4(2) . . . . ?
Th1 P3 C58 C59 109.6(2) . . . . ?
Th1 P3 C58 C63 -73.0(2) . . . . ?
Th1 N1 C1 C2 -83.0(3) . . . . ?
Th1 N1 C1 C8 93.9(3) . . . . ?
Th1 N2 C22 C23 89.2(3) . . . . ?
Th1 N2 C22 C29 -87.7(3) . . . . ?
Th1 N3 C43 C44 114.4(3) . . . . ?
Th1 N3 C43 C50 -63.2(4) . . . . ?
P1 N1 C1 C2 85.1(3) . . . . ?
P1 N1 C1 C8 -98.0(3) . . . . ?
P1 C10 C11 C12 176.2(2) . . . . ?
P1 C10 C15 C14 -176.0(2) . . . . ?
P1 C16 C17 C18 -179.7(2) . . . . ?
P1 C16 C21 C20 179.2(2) . . . . ?
P2 N2 C22 C23 -95.8(3) . . . . ?
P2 N2 C22 C29 87.3(3) . . . . ?
P2 C31 C32 C33 176.4(2) . . . . ?
P2 C31 C36 C35 -176.2(2) . . . . ?
P2 C37 C38 C39 -179.6(3) . . . . ?
P2 C37 C42 C41 178.3(3) . . . . ?
P3 N3 C43 C44 -85.9(3) . . . . ?
P3 N3 C43 C50 96.5(3) . . . . ?
P3 C52 C53 C54 173.8(2) . . . . ?
P3 C52 C57 C56 -171.7(2) . . . . ?
P3 C58 C59 C60 177.3(2) . . . . ?
P3 C58 C63 C62 -174.7(2) . . . . ?
N1 P1 C10 C11 -93.8(2) . . . . ?
N1 P1 C10 C15 83.2(2) . . . . ?
N1 P1 C16 C17 -38.3(3) . . . . ?
N1 P1 C16 C21 141.8(2) . . . . ?
N1 C1 C2 C3 6.8(4) . . . . ?
N1 C1 C2 C4 -175.5(2) . . . . ?
N1 C1 C8 C7 175.9(2) . . . . ?
N1 C1 C8 C9 -5.6(4) . . . . ?
N2 P2 C31 C32 139.4(2) . . . . ?
N2 P2 C31 C36 -43.7(3) . . . . ?
N2 P2 C37 C38 91.7(3) . . . . ?
N2 P2 C37 C42 -89.1(3) . . . . ?
N2 C22 C23 C24 -1.9(4) . . . . ?
N2 C22 C23 C25 179.1(2) . . . . ?
N2 C22 C29 C28 179.8(2) . . . . ?
N2 C22 C29 C30 1.4(4) . . . . ?
N3 P3 C52 C53 65.1(2) . . . . ?
N3 P3 C52 C57 -122.8(2) . . . . ?
N3 P3 C58 C59 47.7(3) . . . . ?
N3 P3 C58 C63 -134.9(2) . . . . ?
N3 C43 C44 C45 -2.2(4) . . . . ?
N3 C43 C44 C46 177.9(2) . . . . ?
N3 C43 C50 C49 -177.5(2) . . . . ?
N3 C43 C50 C51 3.0(4) . . . . ?
C1 C2 C4 C5 -1.9(4) . . . . ?
C2 C1 C8 C7 -7.1(4) . . . . ?
C2 C1 C8 C9 171.3(2) . . . . ?
C2 C4 C5 C6 175.8(3) . . . . ?
C2 C4 C5 C7 -4.1(4) . . . . ?
C3 C2 C4 C5 175.8(2) . . . . ?
C4 C5 C7 C8 4.6(4) . . . . ?
C5 C7 C8 C1 1.0(4) . . . . ?
C5 C7 C8 C9 -177.5(3) . . . . ?
C6 C5 C7 C8 -175.3(3) . . . . ?
C8 C1 C2 C3 -170.1(2) . . . . ?
C8 C1 C2 C4 7.6(4) . . . . ?
C10 P1 N1 Th1 111.25(11) . . . . ?
C10 P1 N1 C1 -61.1(2) . . . . ?
C10 P1 C16 C17 80.3(2) . . . . ?
C10 P1 C16 C21 -99.6(2) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C11 C10 C15 C14 0.9(4) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C13 C14 C15 C10 -0.1(4) . . . . ?
C15 C10 C11 C12 -0.9(4) . . . . ?
C16 P1 N1 Th1 -135.04(10) . . . . ?
C16 P1 N1 C1 52.6(2) . . . . ?
C16 P1 C10 C11 146.9(2) . . . . ?
C16 P1 C10 C15 -36.2(3) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C16 C21 C20 -0.7(4) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C19 C20 C21 C16 0.9(5) . . . . ?
C21 C16 C17 C18 0.1(4) . . . . ?
C22 C23 C25 C26 1.9(4) . . . . ?
C23 C22 C29 C28 2.9(4) . . . . ?
C23 C22 C29 C30 -175.5(2) . . . . ?
C23 C25 C26 C27 -177.9(3) . . . . ?
C23 C25 C26 C28 1.2(4) . . . . ?
C24 C23 C25 C26 -177.1(3) . . . . ?
C25 C26 C28 C29 -2.4(4) . . . . ?
C26 C28 C29 C22 0.3(4) . . . . ?
C26 C28 C29 C30 178.8(2) . . . . ?
C27 C26 C28 C29 176.8(3) . . . . ?
C29 C22 C23 C24 175.0(2) . . . . ?
C29 C22 C23 C25 -4.0(4) . . . . ?
C31 P2 N2 Th1 -127.41(10) . . . . ?
C31 P2 N2 C22 55.8(2) . . . . ?
C31 P2 C37 C38 -27.5(3) . . . . ?
C31 P2 C37 C42 151.6(3) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C32 C31 C36 C35 0.7(4) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C34 C35 C36 C31 0.2(4) . . . . ?
C36 C31 C32 C33 -0.7(4) . . . . ?
C37 P2 N2 Th1 119.90(11) . . . . ?
C37 P2 N2 C22 -56.9(2) . . . . ?
C37 P2 C31 C32 -102.0(2) . . . . ?
C37 P2 C31 C36 74.9(3) . . . . ?
C37 C38 C39 C40 0.3(5) . . . . ?
C38 C37 C42 C41 -2.5(5) . . . . ?
C38 C39 C40 C41 -0.7(7) . . . . ?
C39 C40 C41 C42 -0.5(7) . . . . ?
C40 C41 C42 C37 2.2(7) . . . . ?
C42 C37 C38 C39 1.3(5) . . . . ?
C43 C44 C46 C47 0.9(4) . . . . ?
C44 C43 C50 C49 4.9(4) . . . . ?
C44 C43 C50 C51 -174.6(3) . . . . ?
C44 C46 C47 C48 -177.5(3) . . . . ?
C44 C46 C47 C49 2.5(4) . . . . ?
C45 C44 C46 C47 -179.1(3) . . . . ?
C46 C47 C49 C50 -2.2(4) . . . . ?
C47 C49 C50 C43 -1.4(4) . . . . ?
C47 C49 C50 C51 178.1(3) . . . . ?
C48 C47 C49 C50 177.8(3) . . . . ?
C50 C43 C44 C45 175.4(3) . . . . ?
C50 C43 C44 C46 -4.6(4) . . . . ?
C52 P3 N3 Th1 -119.03(11) . . . . ?
C52 P3 N3 C43 72.7(2) . . . . ?
C52 P3 C58 C59 -74.1(3) . . . . ?
C52 P3 C58 C63 103.2(2) . . . . ?
C52 C53 C54 C55 -2.2(5) . . . . ?
C53 C52 C57 C56 0.2(4) . . . . ?
C53 C54 C55 C56 1.7(5) . . . . ?
C54 C55 C56 C57 -0.2(6) . . . . ?
C55 C56 C57 C52 -0.7(5) . . . . ?
C57 C52 C53 C54 1.3(4) . . . . ?
C58 P3 N3 Th1 124.94(11) . . . . ?
C58 P3 N3 C43 -43.3(2) . . . . ?
C58 P3 C52 C53 -174.1(2) . . . . ?
C58 P3 C52 C57 -2.0(3) . . . . ?
C58 C59 C60 C61 -3.3(5) . . . . ?
C59 C58 C63 C62 2.8(4) . . . . ?
C59 C60 C61 C62 3.9(5) . . . . ?
C60 C61 C62 C63 -1.0(5) . . . . ?
C61 C62 C63 C58 -2.3(4) . . . . ?
C63 C58 C59 C60 0.0(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 9 -9 0.0151 -0.0044 9.0042 -8.9918 0.1583 0.7293 0.6532
-8 0 1 0.1149 -7.9971 0.0000 1.0073 0.1565 0.6216 -0.6940
1 15 4 0.0318 1.0038 14.9873 4.0032 -0.9349 0.2622 0.2034
-1 -15 -5 0.0216 -1.0044 -14.9863 -5.0027 0.9965 -0.2164 -0.1526
0 -9 9 0.0313 0.0044 -9.0042 8.9918 -0.1583 -0.7293 -0.6532
8 4 -5 0.0970 7.9951 4.0018 -5.0036 -0.0862 -0.2975 0.9843
6 -1 -9 0.0748 5.9927 -0.9910 -9.0017 0.4353 -0.1237 0.9180
5 13 -2 0.0620 4.9988 12.9940 -1.9985 -0.5859 0.1327 0.7865
1 9 9 0.0366 1.0062 8.9856 8.9982 -0.9788 -0.1782 -0.1812
1 16 -2 0.0250 1.0003 15.9929 -1.9934 -0.6090 0.5722 0.5301

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ThClMo
_database_code_depnum_ccdc_archive 'CCDC 1508440'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_nottingham_internal_coll_name   THAALG
_nottingham_internal_coll_number 14044
_nottingham_internal_coll_client AA/STL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '60.0000, 240.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxaa19
_nottingham_internal_coll_date   08/10/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVB, PL13110001'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 13/10/2014
_nottingham_internal_process_user pcxaa19
_nottingham_internal_solution_date 13/10/2014
_nottingham_internal_solution_user AA
_nottingham_internal_refinement_date 29/09/2016
_nottingham_internal_refinement_user AW
_nottingham_internal_self_archive_date 29/09/2016
_nottingham_internal_self_validation_date 29/09/2016
_nottingham_internal_self_validation_user AW
_nottingham_internal_validation_date 29/09/2016
_nottingham_internal_validation_user AW
_nottingham_internal_archive_date 29/09/2016
_refine_special_details          
;
The Mesityl group at C22 is disordered over two orientations. 
The occupanices of the two were allowed to freely refine 
converging at a final ratio of 0.52:0.48.
Each disordered Mesityl group was restrained to be approximately similar to the
 non-disordered mesityl group at C43.

The toluene molecule C74 > C80 and C81 > C86 is disordered over two orientations. 
The occupanices were fixed to be 0.5 each, and  chemically equivalent 
1,2 C-C distances within all 
toluene molecules were restrained to be approximately equal. 
Each disordered toluene molecule was restrained to be approximately flat. 


Enhyanced rigid bond restraints were applied to all atoms in the model, 
and similarity thermal restraints were applied to each set of a) toluene molecules and b) mesityl groups.
;
_vrf_PLAT971_ThClMo              
;
PROBLEM: Check Calcd Residual Density 0.99A From Th1 3.28 eA-3
RESPONSE: Residual density is close to a heavy atom and is present
despite applying the correct absorption correction. 
It is of no chemical significance
;
_vrf_PLAT973_ThClMo              
;
PROBLEM: Check Calcd Positive Residual Density on Th1 3.40 eA-3
RESPONSE: Residual density is close to a heavy atom and is present
despite applying the correct absorption correction. 
It is of no chemical significance
;
_audit_creation_date             2016-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H63 Cl Mo N3 O3 P3 Th, 2(C7 H8)'
_chemical_formula_sum            'C80 H79 Cl Mo N3 O3 P3 Th'
_chemical_formula_weight         1586.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H79 N3 P3 O3 Th Cl Mo'
_chemical_oxdiff_usercomment     
'THAALG2 #14044 IN FOMBLIN FILM ON MICRMOUNT FOR AA/STL '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   12.3260(6)
_cell_length_b                   13.3087(4)
_cell_length_c                   21.9496(10)
_cell_angle_alpha                88.897(3)
_cell_angle_beta                 74.385(4)
_cell_angle_gamma                89.611(3)
_cell_volume                     3467.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6574
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.4440
_cell_measurement_theta_min      3.7250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.758
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.0572
_exptl_crystal_size_mid          0.0475
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.1696
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24004
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         3.723
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -6.00   27.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega -108.00  -12.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -77.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -67.00   25.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   77.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   73.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6804  -99.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00   75.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega   79.00  106.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   53.00   81.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega   47.00  102.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00  121.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000 -120.0000 81

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00  101.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000 -180.0000 65

#__ type_ start__ end____ width___ exp.time_
 11 omega   85.00  178.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 12 omega   89.00  157.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000   90.0000 68

#__ type_ start__ end____ width___ exp.time_
 13 omega   51.00   97.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
 14 omega   78.00  127.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
 15 omega   47.00  104.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
 16 omega   31.00   80.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
 17 omega   87.00  162.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000  -60.0000 75

#__ type_ start__ end____ width___ exp.time_
 18 omega   44.00  126.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -61.0000  -90.0000 82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1125060000
_diffrn_orient_matrix_UB_12      0.0495169000
_diffrn_orient_matrix_UB_13      -0.0017039000
_diffrn_orient_matrix_UB_21      0.0445653000
_diffrn_orient_matrix_UB_22      0.0155821000
_diffrn_orient_matrix_UB_23      -0.0721502000
_diffrn_orient_matrix_UB_31      -0.0468798000
_diffrn_orient_matrix_UB_32      -0.1034882000
_diffrn_orient_matrix_UB_33      -0.0102035000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9296
_reflns_number_total             12669
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.074
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         12669
_refine_ls_number_restraints     1835
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+16.0033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1849
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C75-C74 \\sim C82-C81 \\sim C68-C67
 with sigma of 0.02
 N2-C22 \\sim N2-C22A \\sim N1-C1 \\sim N3-C43
 with sigma of 0.01
 C80-C75 \\sim C76-C75 \\sim C77-C76 \\sim C80-C79 \\sim C79-C78 \\sim C78-C77
\\sim C86-C85 \\sim C85-C84
 \\sim C84-C83 \\sim C83-C82 \\sim C87-C82 \\sim C87-C86 \\sim C71-C70 \\sim
C72-C71 \\sim C73-C72 \\sim C73-
 C68 \\sim C69-C68 \\sim C70-C69
 with sigma of 0.02
 C69-C67 \\sim C67-C73 \\sim C87-C81 \\sim C81-C83 \\sim C80-C74 \\sim C74-C76
 with sigma of 0.02
3. Restrained planarity
 C74, C75, C76, C77, C78, C79, C80
 with sigma of 0.1
 C81, C82, C83, C84, C85, C86, C87
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim
C30 \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim
C28A \\sim C29A \\sim C30A \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47
\\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C1 \\sim C2 \\sim C3 \\sim C4
\\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim
C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C67 \\sim C68 \\sim
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C43, C44, C45, C46, C47, C48, C49, C50, C51} sigma for 1-2: 0.02, 1-3: 0.04
as
{C22, C23, C24, C25, C26, C27, C28, C29, C30}
{C43, C44, C45, C46, C47, C48, C49, C50, C51} sigma for 1-2: 0.02, 1-3: 0.04
as
{C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A}
7. Others
 Sof(C22A)=Sof(C23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=
 Sof(H25A)=Sof(C26A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C22)=Sof(C23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25)=
 Sof(C26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28)=Sof(C29)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Fixed Sof: C74(0.5) H74A(0.5) H74B(0.5) H74C(0.5) C75(0.5) C76(0.5) H76(0.5)
 C77(0.5) H77(0.5) C78(0.5) H78(0.5) C79(0.5) H79(0.5) C80(0.5) H80(0.5)
 C81(0.5) H81A(0.5) H81B(0.5) H81C(0.5) C82(0.5) C83(0.5) H83(0.5) C84(0.5)
 H84(0.5) C85(0.5) H85(0.5) C86(0.5) H86(0.5) C87(0.5) H87(0.5)
8.a Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C74(H74A,H74B,H74C), C81(H81A,H81B,
 H81C)
8.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C28(H28), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C46(H46), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C76(H76), C77(H77),
 C78(H78), C79(H79), C80(H80), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87),
  C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C25A(H25A), C28A(H28A)
8.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C30(H30A,H30B,H30C),
 C45(H45A,H45B,H45C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C67(H67A,H67B,
 H67C), C24A(H24D,H24E,H24F), C27A(H27D,H27E,H27F), C30A(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.29841(4) 0.77333(3) 0.26705(2) 0.02075(12) Uani 1 1 d . U . . .
Mo1 Mo 0.45747(8) 0.73040(6) 0.36399(5) 0.0213(2) Uani 1 1 d . U . . .
Cl1 Cl 0.1912(3) 0.7927(3) 0.17833(18) 0.0426(8) Uani 1 1 d . U . . .
P1 P 0.3993(3) 0.9190(2) 0.35338(15) 0.0230(6) Uani 1 1 d . U . . .
P2 P 0.5453(3) 0.6853(2) 0.24441(15) 0.0233(6) Uani 1 1 d . U . . .
P3 P 0.2628(3) 0.6395(2) 0.39277(15) 0.0216(6) Uani 1 1 d . U . . .
O1 O 0.6935(8) 0.8074(8) 0.3708(6) 0.049(3) Uani 1 1 d . U . . .
O2 O 0.5750(8) 0.5362(7) 0.3947(5) 0.039(2) Uani 1 1 d . U . . .
O3 O 0.4142(9) 0.7417(7) 0.5095(5) 0.040(2) Uani 1 1 d . U . . .
N1 N 0.3218(9) 0.9335(7) 0.3015(5) 0.0250(18) Uani 1 1 d D U . . .
N2 N 0.4638(8) 0.7204(7) 0.1970(4) 0.0230(17) Uani 1 1 d D U . . .
N3 N 0.1924(7) 0.6549(7) 0.3386(5) 0.0212(17) Uani 1 1 d D U . . .
C1 C 0.2516(10) 1.0087(8) 0.2848(6) 0.026(2) Uani 1 1 d D U . . .
C2 C 0.1375(12) 0.9901(9) 0.2951(7) 0.031(2) Uani 1 1 d . U . . .
C3 C 0.0819(11) 0.9019(9) 0.3353(7) 0.031(3) Uani 1 1 d . U . . .
H3A H 0.0880 0.8425 0.3088 0.047 Uiso 1 1 calc GR . . . .
H3B H 0.0023 0.9172 0.3544 0.047 Uiso 1 1 calc GR . . . .
H3C H 0.1194 0.8885 0.3687 0.047 Uiso 1 1 calc GR . . . .
C4 C 0.0685(13) 1.0562(9) 0.2723(7) 0.034(2) Uani 1 1 d . U . . .
H4 H -0.0098 1.0425 0.2817 0.041 Uiso 1 1 calc R . . . .
C5 C 0.1108(13) 1.1413(10) 0.2363(7) 0.038(2) Uani 1 1 d . U . . .
C6 C 0.0365(16) 1.2080(12) 0.2101(10) 0.056(4) Uani 1 1 d . U . . .
H6A H -0.0162 1.1670 0.1949 0.084 Uiso 1 1 calc GR . . . .
H6B H 0.0825 1.2485 0.1750 0.084 Uiso 1 1 calc GR . . . .
H6C H -0.0058 1.2526 0.2433 0.084 Uiso 1 1 calc GR . . . .
C7 C 0.2252(13) 1.1628(10) 0.2277(7) 0.037(2) Uani 1 1 d . U . . .
H7 H 0.2549 1.2232 0.2059 0.044 Uiso 1 1 calc R . . . .
C8 C 0.2975(12) 1.0990(9) 0.2498(7) 0.032(2) Uani 1 1 d . U . . .
C9 C 0.4199(13) 1.1261(10) 0.2335(7) 0.038(3) Uani 1 1 d . U . . .
H9A H 0.4371 1.1561 0.2703 0.056 Uiso 1 1 calc GR . . . .
H9B H 0.4371 1.1744 0.1980 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.4657 1.0654 0.2216 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.3204(10) 0.9769(8) 0.4283(6) 0.024(2) Uani 1 1 d . U . . .
C11 C 0.2209(11) 1.0276(9) 0.4356(6) 0.028(2) Uani 1 1 d . U . . .
H11 H 0.1897 1.0339 0.4006 0.034 Uiso 1 1 calc R . . . .
C12 C 0.1647(12) 1.0697(9) 0.4922(6) 0.029(2) Uani 1 1 d . U . . .
H12 H 0.0951 1.1035 0.4963 0.035 Uiso 1 1 calc R . . . .
C13 C 0.2103(11) 1.0624(8) 0.5429(6) 0.025(2) Uani 1 1 d . U . . .
H13 H 0.1722 1.0906 0.5824 0.030 Uiso 1 1 calc R . . . .
C14 C 0.3135(11) 1.0127(9) 0.5357(6) 0.029(2) Uani 1 1 d . U . . .
H14 H 0.3455 1.0077 0.5705 0.035 Uiso 1 1 calc R . . . .
C15 C 0.3684(10) 0.9718(8) 0.4797(6) 0.026(2) Uani 1 1 d . U . . .
H15 H 0.4392 0.9396 0.4752 0.031 Uiso 1 1 calc R . . . .
C16 C 0.5191(11) 1.0040(9) 0.3318(7) 0.029(2) Uani 1 1 d . U . . .
C17 C 0.6155(13) 0.9765(10) 0.2852(8) 0.043(4) Uani 1 1 d . U . . .
H17 H 0.6172 0.9136 0.2652 0.052 Uiso 1 1 calc R . . . .
C18 C 0.7082(15) 1.0383(12) 0.2674(10) 0.060(5) Uani 1 1 d . U . . .
H18 H 0.7720 1.0184 0.2348 0.072 Uiso 1 1 calc R . . . .
C19 C 0.7091(14) 1.1287(11) 0.2966(8) 0.047(4) Uani 1 1 d . U . . .
H19 H 0.7739 1.1703 0.2844 0.056 Uiso 1 1 calc R . . . .
C20 C 0.6176(12) 1.1593(9) 0.3431(7) 0.035(3) Uani 1 1 d . U . . .
H20 H 0.6176 1.2220 0.3630 0.041 Uiso 1 1 calc R . . . .
C21 C 0.5250(11) 1.0965(8) 0.3603(6) 0.027(2) Uani 1 1 d . U . . .
H21 H 0.4620 1.1172 0.3931 0.032 Uiso 1 1 calc R . . . .
C22 C 0.486(8) 0.723(2) 0.1298(7) 0.027(2) Uani 0.52(4) 1 d D U P A 1
C23 C 0.490(5) 0.6391(19) 0.0917(10) 0.027(3) Uani 0.52(4) 1 d D U P A 1
C24 C 0.468(5) 0.533(2) 0.1153(18) 0.031(5) Uani 0.52(4) 1 d D U P A 1
H24A H 0.4670 0.5288 0.1600 0.046 Uiso 0.52(4) 1 calc R . P A 1
H24B H 0.3946 0.5114 0.1106 0.046 Uiso 0.52(4) 1 calc R . P A 1
H24C H 0.5271 0.4891 0.0907 0.046 Uiso 0.52(4) 1 calc R . P A 1
C25 C 0.494(3) 0.6579(18) 0.0286(10) 0.029(3) Uani 0.52(4) 1 d D U P A 1
H25 H 0.4904 0.6020 0.0029 0.035 Uiso 0.52(4) 1 calc R . P A 1
C26 C 0.502(3) 0.7532(17) 0.0006(10) 0.032(3) Uani 0.52(4) 1 d D U P A 1
C27 C 0.511(3) 0.768(2) -0.0676(11) 0.039(5) Uani 0.52(4) 1 d D U P A 1
H27A H 0.5131 0.7031 -0.0876 0.059 Uiso 0.52(4) 1 calc R . P A 1
H27B H 0.4456 0.8068 -0.0725 0.059 Uiso 0.52(4) 1 calc R . P A 1
H27C H 0.5801 0.8056 -0.0876 0.059 Uiso 0.52(4) 1 calc R . P A 1
C28 C 0.498(3) 0.8337(17) 0.0391(10) 0.030(3) Uani 0.52(4) 1 d D U P A 1
H28 H 0.5038 0.8995 0.0210 0.036 Uiso 0.52(4) 1 calc R . P A 1
C29 C 0.484(3) 0.8223(19) 0.1035(10) 0.027(3) Uani 0.52(4) 1 d D U P A 1
C30 C 0.464(3) 0.914(2) 0.1453(14) 0.026(5) Uani 0.52(4) 1 d D U P A 1
H30A H 0.3883 0.9097 0.1746 0.038 Uiso 0.52(4) 1 calc GR . P A 1
H30B H 0.4700 0.9747 0.1190 0.038 Uiso 0.52(4) 1 calc GR . P A 1
H30C H 0.5201 0.9154 0.1695 0.038 Uiso 0.52(4) 1 calc GR . P A 1
C31 C 0.6890(10) 0.7362(8) 0.2131(6) 0.025(2) Uani 1 1 d . U . . .
C32 C 0.7192(11) 0.8022(10) 0.1628(7) 0.030(2) Uani 1 1 d . U . . .
H32 H 0.6651 0.8221 0.1411 0.036 Uiso 1 1 calc R . . . .
C33 C 0.8291(12) 0.8407(11) 0.1428(7) 0.038(3) Uani 1 1 d . U . . .
H33 H 0.8483 0.8873 0.1082 0.046 Uiso 1 1 calc R . . . .
C34 C 0.9103(12) 0.8112(11) 0.1731(8) 0.038(3) Uani 1 1 d . U . . .
H34 H 0.9851 0.8364 0.1605 0.045 Uiso 1 1 calc R . . . .
C35 C 0.8753(11) 0.7433(9) 0.2226(7) 0.034(3) Uani 1 1 d . U . . .
H35 H 0.9293 0.7215 0.2438 0.041 Uiso 1 1 calc R . . . .
C36 C 0.7695(11) 0.7050(9) 0.2433(7) 0.030(2) Uani 1 1 d . U . . .
H36 H 0.7510 0.6581 0.2777 0.036 Uiso 1 1 calc R . . . .
C37 C 0.5823(11) 0.5525(9) 0.2301(6) 0.027(2) Uani 1 1 d . U . . .
C38 C 0.6708(11) 0.5232(9) 0.1783(7) 0.032(3) Uani 1 1 d . U . . .
H38 H 0.7172 0.5726 0.1522 0.038 Uiso 1 1 calc R . . . .
C39 C 0.6907(12) 0.4201(9) 0.1652(8) 0.037(3) Uani 1 1 d . U . . .
H39 H 0.7520 0.4001 0.1311 0.045 Uiso 1 1 calc R . . . .
C40 C 0.6212(13) 0.3489(9) 0.2020(8) 0.041(3) Uani 1 1 d . U . . .
H40 H 0.6321 0.2799 0.1918 0.050 Uiso 1 1 calc R . . . .
C41 C 0.5363(12) 0.3772(9) 0.2532(8) 0.035(3) Uani 1 1 d . U . . .
H41 H 0.4908 0.3276 0.2796 0.042 Uiso 1 1 calc R . . . .
C42 C 0.5169(12) 0.4777(9) 0.2663(7) 0.031(3) Uani 1 1 d . U . . .
H42 H 0.4566 0.4961 0.3014 0.037 Uiso 1 1 calc R . . . .
C43 C 0.0953(8) 0.6057(8) 0.3303(6) 0.026(2) Uani 1 1 d D U . . .
C44 C -0.0157(9) 0.6220(8) 0.3669(6) 0.026(2) Uani 1 1 d D U . . .
C45 C -0.0476(11) 0.6976(8) 0.4186(6) 0.027(2) Uani 1 1 d D U . . .
H45A H -0.0788 0.6628 0.4592 0.041 Uiso 1 1 calc GR . . . .
H45B H -0.1042 0.7439 0.4100 0.041 Uiso 1 1 calc GR . . . .
H45C H 0.0193 0.7356 0.4203 0.041 Uiso 1 1 calc GR . . . .
C46 C -0.1043(10) 0.5639(8) 0.3570(6) 0.028(2) Uani 1 1 d D U . . .
H46 H -0.1777 0.5719 0.3845 0.033 Uiso 1 1 calc R . . . .
C47 C -0.0880(10) 0.4948(9) 0.3079(6) 0.029(2) Uani 1 1 d D U . . .
C48 C -0.1820(12) 0.4305(10) 0.3013(8) 0.040(3) Uani 1 1 d D U . . .
H48A H -0.1812 0.3668 0.3243 0.060 Uiso 1 1 calc GR . . . .
H48B H -0.1729 0.4172 0.2565 0.060 Uiso 1 1 calc GR . . . .
H48C H -0.2538 0.4650 0.3188 0.060 Uiso 1 1 calc GR . . . .
C49 C 0.0183(10) 0.4880(9) 0.2689(6) 0.031(2) Uani 1 1 d D U . . .
H49 H 0.0308 0.4454 0.2334 0.037 Uiso 1 1 calc R . . . .
C50 C 0.1086(10) 0.5396(9) 0.2784(6) 0.029(2) Uani 1 1 d D U . . .
C51 C 0.2218(10) 0.5305(11) 0.2299(6) 0.035(3) Uani 1 1 d D U . . .
H51A H 0.2303 0.5853 0.1985 0.053 Uiso 1 1 calc GR . . . .
H51B H 0.2261 0.4659 0.2087 0.053 Uiso 1 1 calc GR . . . .
H51C H 0.2821 0.5343 0.2511 0.053 Uiso 1 1 calc GR . . . .
C52 C 0.2826(12) 0.5052(9) 0.4094(7) 0.030(2) Uani 1 1 d . U . . .
C53 C 0.3259(11) 0.4795(9) 0.4610(6) 0.029(2) Uani 1 1 d . U . . .
H53 H 0.3443 0.5313 0.4857 0.034 Uiso 1 1 calc R . . . .
C54 C 0.3417(12) 0.3818(9) 0.4761(7) 0.034(3) Uani 1 1 d . U . . .
H54 H 0.3688 0.3655 0.5117 0.041 Uiso 1 1 calc R . . . .
C55 C 0.3176(12) 0.3055(9) 0.4387(7) 0.036(3) Uani 1 1 d . U . . .
H55 H 0.3304 0.2374 0.4486 0.044 Uiso 1 1 calc R . . . .
C56 C 0.2757(12) 0.3273(9) 0.3881(7) 0.035(3) Uani 1 1 d . U . . .
H56 H 0.2591 0.2748 0.3633 0.042 Uiso 1 1 calc R . . . .
C57 C 0.2576(10) 0.4278(9) 0.3732(7) 0.027(2) Uani 1 1 d . U . . .
H57 H 0.2282 0.4434 0.3384 0.032 Uiso 1 1 calc R . . . .
C58 C 0.1697(10) 0.6732(8) 0.4707(6) 0.023(2) Uani 1 1 d . U . . .
C59 C 0.1009(10) 0.6025(9) 0.5102(6) 0.027(2) Uani 1 1 d . U . . .
H59 H 0.1028 0.5345 0.4977 0.032 Uiso 1 1 calc R . . . .
C60 C 0.0285(11) 0.6311(10) 0.5686(7) 0.031(3) Uani 1 1 d . U . . .
H60 H -0.0162 0.5819 0.5959 0.037 Uiso 1 1 calc R . . . .
C61 C 0.0221(11) 0.7310(10) 0.5865(7) 0.032(3) Uani 1 1 d . U . . .
H61 H -0.0279 0.7514 0.6253 0.039 Uiso 1 1 calc R . . . .
C62 C 0.0929(12) 0.8021(10) 0.5450(7) 0.034(3) Uani 1 1 d . U . . .
H62 H 0.0904 0.8709 0.5560 0.041 Uiso 1 1 calc R . . . .
C63 C 0.1642(11) 0.7715(9) 0.4893(6) 0.027(2) Uani 1 1 d . U . . .
H63 H 0.2116 0.8197 0.4626 0.033 Uiso 1 1 calc R . . . .
C64 C 0.6035(11) 0.7841(10) 0.3640(7) 0.035(3) Uani 1 1 d . U . . .
C65 C 0.5283(10) 0.6007(9) 0.3808(7) 0.029(2) Uani 1 1 d . U . . .
C66 C 0.4237(10) 0.7421(9) 0.4584(7) 0.027(2) Uani 1 1 d . U . . .
C74 C 0.764(2) 0.9959(19) -0.0707(12) 0.049(5) Uani 0.5 1 d D U P B 1
H74A H 0.7960 1.0363 -0.1091 0.074 Uiso 0.5 1 calc R . P B 1
H74B H 0.8053 0.9322 -0.0731 0.074 Uiso 0.5 1 calc R . P B 1
H74C H 0.6845 0.9823 -0.0670 0.074 Uiso 0.5 1 calc R . P B 1
C75 C 0.7741(16) 1.0520(15) -0.0142(11) 0.048(3) Uani 0.5 1 d D U P B 1
C76 C 0.822(2) 1.1462(15) -0.0197(13) 0.047(3) Uani 0.5 1 d D U P B 1
H76 H 0.8483 1.1756 -0.0607 0.056 Uiso 0.5 1 calc R . P B 1
C77 C 0.833(3) 1.200(2) 0.0313(11) 0.049(3) Uani 0.5 1 d D U P B 1
H77 H 0.8681 1.2640 0.0253 0.058 Uiso 0.5 1 calc R . P B 1
C78 C 0.792(3) 1.1597(19) 0.0911(14) 0.049(3) Uani 0.5 1 d D U P B 1
H78 H 0.7951 1.1969 0.1270 0.059 Uiso 0.5 1 calc R . P B 1
C79 C 0.745(3) 1.0648(18) 0.0987(13) 0.050(3) Uani 0.5 1 d D U P B 1
H79 H 0.7189 1.0351 0.1397 0.060 Uiso 0.5 1 calc R . P B 1
C80 C 0.737(3) 1.014(2) 0.0462(9) 0.048(3) Uani 0.5 1 d D U P B 1
H80 H 0.7030 0.9490 0.0521 0.058 Uiso 0.5 1 calc R . P B 1
C81 C 0.859(3) 0.970(2) -0.0838(13) 0.062(5) Uani 0.5 1 d D U P C 2
H81A H 0.9319 0.9351 -0.0948 0.092 Uiso 0.5 1 calc R . P C 2
H81B H 0.7980 0.9211 -0.0736 0.092 Uiso 0.5 1 calc R . P C 2
H81C H 0.8530 1.0125 -0.1198 0.092 Uiso 0.5 1 calc R . P C 2
C82 C 0.8519(18) 1.0349(15) -0.0278(11) 0.050(3) Uani 0.5 1 d D U P C 2
C83 C 0.938(2) 1.038(2) 0.0009(12) 0.052(4) Uani 0.5 1 d D U P C 2
H83 H 1.0039 0.9987 -0.0147 0.062 Uiso 0.5 1 calc R . P C 2
C84 C 0.930(3) 1.099(2) 0.0521(13) 0.054(3) Uani 0.5 1 d D U P C 2
H84 H 0.9919 1.0988 0.0703 0.064 Uiso 0.5 1 calc R . P C 2
C85 C 0.839(2) 1.159(2) 0.0789(16) 0.051(3) Uani 0.5 1 d D U P C 2
H85 H 0.8347 1.1995 0.1146 0.062 Uiso 0.5 1 calc R . P C 2
C86 C 0.755(3) 1.154(2) 0.0486(13) 0.051(3) Uani 0.5 1 d D U P C 2
H86 H 0.6905 1.1954 0.0633 0.061 Uiso 0.5 1 calc R . P C 2
C87 C 0.759(2) 1.093(2) -0.0020(13) 0.050(3) Uani 0.5 1 d D U P C 2
H87 H 0.6965 1.0909 -0.0194 0.060 Uiso 0.5 1 calc R . P C 2
C67 C 0.1635(17) 0.3112(13) -0.0045(11) 0.078(6) Uani 1 1 d D U . . .
H67A H 0.2133 0.2706 0.0143 0.117 Uiso 1 1 calc GR . . . .
H67B H 0.2010 0.3250 -0.0492 0.117 Uiso 1 1 calc GR . . . .
H67C H 0.0935 0.2744 -0.0010 0.117 Uiso 1 1 calc GR . . . .
C68 C 0.1374(12) 0.4081(11) 0.0298(9) 0.057(3) Uani 1 1 d D U . . .
C69 C 0.0339(13) 0.4264(12) 0.0711(9) 0.060(3) Uani 1 1 d D U . . .
H69 H -0.0219 0.3754 0.0789 0.072 Uiso 1 1 calc R . . . .
C70 C 0.0088(15) 0.5162(11) 0.1016(10) 0.065(3) Uani 1 1 d D U . . .
H70 H -0.0646 0.5271 0.1285 0.078 Uiso 1 1 calc R . . . .
C71 C 0.0885(12) 0.5905(13) 0.0936(10) 0.063(3) Uani 1 1 d D U . . .
H71 H 0.0727 0.6520 0.1155 0.075 Uiso 1 1 calc R . . . .
C72 C 0.1921(13) 0.5720(12) 0.0526(9) 0.063(3) Uani 1 1 d D U . . .
H72 H 0.2488 0.6220 0.0467 0.075 Uiso 1 1 calc R . . . .
C73 C 0.2170(14) 0.4839(10) 0.0197(10) 0.062(3) Uani 1 1 d D U . . .
H73 H 0.2885 0.4752 -0.0098 0.074 Uiso 1 1 calc R . . . .
C22A C 0.484(9) 0.730(2) 0.1297(7) 0.027(2) Uani 0.48(4) 1 d D U P A 2
C23A C 0.482(6) 0.646(2) 0.0915(10) 0.027(3) Uani 0.48(4) 1 d D U P A 2
C24A C 0.458(6) 0.541(3) 0.116(2) 0.031(5) Uiso 0.48(4) 1 d D U P A 2
H24D H 0.5272 0.5007 0.1042 0.046 Uiso 0.48(4) 1 calc GR . P A 2
H24E H 0.4008 0.5111 0.0986 0.046 Uiso 0.48(4) 1 calc GR . P A 2
H24F H 0.4301 0.5412 0.1626 0.046 Uiso 0.48(4) 1 calc GR . P A 2
C25A C 0.520(3) 0.6577(19) 0.0260(10) 0.029(3) Uani 0.48(4) 1 d D U P A 2
H25A H 0.5326 0.5984 0.0017 0.035 Uiso 0.48(4) 1 calc R . P A 2
C26A C 0.541(3) 0.7496(19) -0.0064(10) 0.031(3) Uani 0.48(4) 1 d D U P A 2
C27A C 0.568(4) 0.760(2) -0.0759(11) 0.040(5) Uani 0.48(4) 1 d D U P A 2
H27D H 0.6491 0.7501 -0.0940 0.060 Uiso 0.48(4) 1 calc GR . P A 2
H27E H 0.5463 0.8269 -0.0875 0.060 Uiso 0.48(4) 1 calc GR . P A 2
H27F H 0.5266 0.7089 -0.0923 0.060 Uiso 0.48(4) 1 calc GR . P A 2
C28A C 0.531(3) 0.8318(19) 0.0312(10) 0.031(3) Uani 0.48(4) 1 d D U P A 2
H28A H 0.5451 0.8963 0.0114 0.037 Uiso 0.48(4) 1 calc R . P A 2
C29A C 0.503(4) 0.825(2) 0.0968(10) 0.028(3) Uani 0.48(4) 1 d D U P A 2
C30A C 0.488(4) 0.921(2) 0.1342(16) 0.028(5) Uani 0.48(4) 1 d D U P A 2
H30D H 0.4076 0.9376 0.1489 0.042 Uiso 0.48(4) 1 calc GR . P A 2
H30E H 0.5278 0.9763 0.1072 0.042 Uiso 0.48(4) 1 calc GR . P A 2
H30F H 0.5187 0.9119 0.1707 0.042 Uiso 0.48(4) 1 calc GR . P A 2


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 Mo1 3.2986(11) . ?
Th1 Cl1 2.640(3) . ?
Th1 P1 3.215(3) . ?
Th1 P2 3.168(3) . ?
Th1 P3 3.185(3) . ?
Th1 N1 2.322(9) . ?
Th1 N2 2.314(9) . ?
Th1 N3 2.342(9) . ?
Mo1 P1 2.629(3) . ?
Mo1 P2 2.635(3) . ?
Mo1 P3 2.610(3) . ?
Mo1 C64 1.941(13) . ?
Mo1 C65 2.002(13) . ?
Mo1 C66 2.011(14) . ?
P1 N1 1.678(10) . ?
P1 C10 1.850(12) . ?
P1 C16 1.820(12) . ?
P2 N2 1.688(10) . ?
P2 C31 1.847(13) . ?
P2 C37 1.834(11) . ?
P3 N3 1.660(10) . ?
P3 C52 1.846(12) . ?
P3 C58 1.847(13) . ?
O1 C64 1.202(17) . ?
O2 C65 1.113(16) . ?
O3 C66 1.095(16) . ?
N1 C1 1.425(11) . ?
N2 C22 1.425(12) . ?
N2 C22A 1.432(12) . ?
N3 C43 1.424(10) . ?
C1 C2 1.387(18) . ?
C1 C8 1.447(17) . ?
C2 C3 1.507(18) . ?
C2 C4 1.39(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.39(2) . ?
C5 C6 1.49(2) . ?
C5 C7 1.40(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.40(2) . ?
C8 C9 1.50(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.368(18) . ?
C10 C15 1.409(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.356(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.40(2) . ?
C16 C21 1.402(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.38(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.38(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.37(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(16) . ?
C22 C29 1.431(19) . ?
C23 C24 1.497(17) . ?
C23 C25 1.391(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.390(18) . ?
C26 C27 1.48(2) . ?
C26 C28 1.369(19) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.384(19) . ?
C29 C30 1.516(17) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.370(19) . ?
C31 C36 1.391(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.404(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.39(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.38(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.359(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.408(18) . ?
C37 C42 1.381(19) . ?
C38 H38 0.9500 . ?
C38 C39 1.413(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.38(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.37(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.406(14) . ?
C43 C50 1.425(15) . ?
C44 C45 1.501(14) . ?
C44 C46 1.408(15) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.401(15) . ?
C47 C48 1.485(15) . ?
C47 C49 1.363(16) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.377(15) . ?
C50 C51 1.516(15) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.412(19) . ?
C52 C57 1.398(18) . ?
C53 H53 0.9500 . ?
C53 C54 1.361(18) . ?
C54 H54 0.9500 . ?
C54 C55 1.40(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.37(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.400(17) . ?
C57 H57 0.9500 . ?
C58 C59 1.392(17) . ?
C58 C63 1.373(17) . ?
C59 H59 0.9500 . ?
C59 C60 1.408(19) . ?
C60 H60 0.9500 . ?
C60 C61 1.39(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.43(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.366(19) . ?
C63 H63 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C75 1.49(2) . ?
C75 C76 1.378(15) . ?
C75 C80 1.368(15) . ?
C76 H76 0.9500 . ?
C76 C77 1.378(15) . ?
C77 H77 0.9500 . ?
C77 C78 1.372(15) . ?
C78 H78 0.9500 . ?
C78 C79 1.379(15) . ?
C79 H79 0.9500 . ?
C79 C80 1.378(15) . ?
C80 H80 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.50(2) . ?
C82 C83 1.376(15) . ?
C82 C87 1.370(15) . ?
C83 H83 0.9500 . ?
C83 C84 1.374(15) . ?
C84 H84 0.9500 . ?
C84 C85 1.379(15) . ?
C85 H85 0.9500 . ?
C85 C86 1.375(15) . ?
C86 H86 0.9500 . ?
C86 C87 1.380(15) . ?
C87 H87 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C68 1.50(2) . ?
C68 C69 1.376(13) . ?
C68 C73 1.385(13) . ?
C69 H69 0.9500 . ?
C69 C70 1.372(13) . ?
C70 H70 0.9500 . ?
C70 C71 1.374(14) . ?
C71 H71 0.9500 . ?
C71 C72 1.373(14) . ?
C72 H72 0.9500 . ?
C72 C73 1.378(13) . ?
C73 H73 0.9500 . ?
C22A C23A 1.411(17) . ?
C22A C29A 1.441(18) . ?
C23A C24A 1.498(17) . ?
C23A C25A 1.393(19) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.393(19) . ?
C26A C27A 1.47(2) . ?
C26A C28A 1.369(19) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28A 0.9500 . ?
C28A C29A 1.388(19) . ?
C29A C30A 1.515(17) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?

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
Cl1 Th1 Mo1 172.18(8) . . ?
Cl1 Th1 P1 137.32(10) . . ?
Cl1 Th1 P2 124.33(10) . . ?
Cl1 Th1 P3 134.65(10) . . ?
P1 Th1 Mo1 47.59(6) . . ?
P2 Th1 Mo1 48.04(6) . . ?
P2 Th1 P1 79.11(7) . . ?
P2 Th1 P3 80.76(8) . . ?
P3 Th1 Mo1 47.43(6) . . ?
P3 Th1 P1 79.03(8) . . ?
N1 Th1 Mo1 77.7(2) . . ?
N1 Th1 Cl1 107.3(3) . . ?
N1 Th1 P1 30.1(2) . . ?
N1 Th1 P2 101.0(3) . . ?
N1 Th1 P3 102.7(2) . . ?
N1 Th1 N3 119.5(3) . . ?
N2 Th1 Mo1 79.0(2) . . ?
N2 Th1 Cl1 93.5(2) . . ?
N2 Th1 P1 99.9(2) . . ?
N2 Th1 P2 31.2(2) . . ?
N2 Th1 P3 107.3(2) . . ?
N2 Th1 N1 109.9(3) . . ?
N2 Th1 N3 118.1(3) . . ?
N3 Th1 Mo1 77.6(2) . . ?
N3 Th1 Cl1 104.3(2) . . ?
N3 Th1 P1 104.4(2) . . ?
N3 Th1 P2 101.6(2) . . ?
N3 Th1 P3 30.3(2) . . ?
P1 Mo1 Th1 64.54(7) . . ?
P1 Mo1 P2 101.11(10) . . ?
P2 Mo1 Th1 63.39(7) . . ?
P3 Mo1 Th1 64.01(7) . . ?
P3 Mo1 P1 102.04(9) . . ?
P3 Mo1 P2 103.42(10) . . ?
C64 Mo1 Th1 130.8(5) . . ?
C64 Mo1 P1 85.3(4) . . ?
C64 Mo1 P2 87.7(4) . . ?
C64 Mo1 P3 165.0(5) . . ?
C64 Mo1 C65 82.5(5) . . ?
C64 Mo1 C66 84.2(6) . . ?
C65 Mo1 Th1 128.1(4) . . ?
C65 Mo1 P1 166.7(4) . . ?
C65 Mo1 P2 83.8(4) . . ?
C65 Mo1 P3 88.6(4) . . ?
C65 Mo1 C66 82.6(5) . . ?
C66 Mo1 Th1 131.0(3) . . ?
C66 Mo1 P1 90.8(3) . . ?
C66 Mo1 P2 164.9(3) . . ?
C66 Mo1 P3 82.7(4) . . ?
Mo1 P1 Th1 67.87(6) . . ?
N1 P1 Th1 44.0(3) . . ?
N1 P1 Mo1 111.8(3) . . ?
N1 P1 C10 107.6(5) . . ?
N1 P1 C16 109.4(6) . . ?
C10 P1 Th1 126.5(4) . . ?
C10 P1 Mo1 114.9(4) . . ?
C16 P1 Th1 130.3(4) . . ?
C16 P1 Mo1 113.1(4) . . ?
C16 P1 C10 99.1(5) . . ?
Mo1 P2 Th1 68.57(7) . . ?
N2 P2 Th1 45.2(3) . . ?
N2 P2 Mo1 113.4(3) . . ?
N2 P2 C31 110.2(6) . . ?
N2 P2 C37 108.0(5) . . ?
C31 P2 Th1 135.2(4) . . ?
C31 P2 Mo1 112.1(4) . . ?
C37 P2 Th1 124.4(4) . . ?
C37 P2 Mo1 115.0(5) . . ?
C37 P2 C31 96.9(5) . . ?
Mo1 P3 Th1 68.56(7) . . ?
N3 P3 Th1 45.5(3) . . ?
N3 P3 Mo1 113.7(3) . . ?
N3 P3 C52 111.4(6) . . ?
N3 P3 C58 108.8(5) . . ?
C52 P3 Th1 134.4(5) . . ?
C52 P3 Mo1 109.5(4) . . ?
C52 P3 C58 98.4(6) . . ?
C58 P3 Th1 124.7(4) . . ?
C58 P3 Mo1 114.0(4) . . ?
P1 N1 Th1 105.9(4) . . ?
C1 N1 Th1 114.8(7) . . ?
C1 N1 P1 137.6(8) . . ?
P2 N2 Th1 103.6(4) . . ?
C22 N2 Th1 125(4) . . ?
C22 N2 P2 131(4) . . ?
C22A N2 Th1 123(4) . . ?
C22A N2 P2 133(4) . . ?
P3 N3 Th1 104.2(4) . . ?
C43 N3 Th1 124.2(8) . . ?
C43 N3 P3 131.5(8) . . ?
N1 C1 C8 122.0(11) . . ?
C2 C1 N1 119.5(10) . . ?
C2 C1 C8 118.1(11) . . ?
C1 C2 C3 121.1(12) . . ?
C1 C2 C4 121.2(12) . . ?
C4 C2 C3 117.6(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 118.9 . . ?
C5 C4 C2 122.1(14) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 121.1(15) . . ?
C4 C5 C7 117.0(13) . . ?
C7 C5 C6 121.8(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 118.7 . . ?
C8 C7 C5 122.7(13) . . ?
C8 C7 H7 118.7 . . ?
C1 C8 C9 123.4(12) . . ?
C7 C8 C1 118.7(13) . . ?
C7 C8 C9 117.8(12) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 123.7(10) . . ?
C11 C10 C15 118.6(11) . . ?
C15 C10 P1 117.7(9) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.9(13) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(12) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(12) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(13) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.9(12) . . ?
C14 C15 H15 120.1 . . ?
C17 C16 P1 119.6(9) . . ?
C17 C16 C21 115.5(12) . . ?
C21 C16 P1 124.9(10) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(13) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(16) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(14) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.9 . . ?
C19 C20 C21 118.2(12) . . ?
C21 C20 H20 120.9 . . ?
C16 C21 H21 118.2 . . ?
C20 C21 C16 123.5(13) . . ?
C20 C21 H21 118.2 . . ?
N2 C22 C29 113.9(17) . . ?
C23 C22 N2 125(2) . . ?
C23 C22 C29 120.0(16) . . ?
C22 C23 C24 125.4(17) . . ?
C25 C23 C22 116.8(16) . . ?
C25 C23 C24 116.7(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25 117.8 . . ?
C26 C25 C23 124.3(16) . . ?
C26 C25 H25 117.8 . . ?
C25 C26 C27 122.0(17) . . ?
C28 C26 C25 117.4(15) . . ?
C28 C26 C27 120.6(17) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28 118.9 . . ?
C26 C28 C29 122.1(16) . . ?
C29 C28 H28 118.9 . . ?
C22 C29 C30 121.0(16) . . ?
C28 C29 C22 119.0(14) . . ?
C28 C29 C30 120.0(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P2 123.7(10) . . ?
C32 C31 C36 119.3(12) . . ?
C36 C31 P2 117.1(10) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.7(13) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(14) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 122.1 . . ?
C35 C34 C33 115.9(13) . . ?
C35 C34 H34 122.1 . . ?
C34 C35 H35 117.5 . . ?
C36 C35 C34 125.0(14) . . ?
C36 C35 H35 117.5 . . ?
C31 C36 H36 120.7 . . ?
C35 C36 C31 118.5(13) . . ?
C35 C36 H36 120.7 . . ?
C38 C37 P2 121.3(10) . . ?
C42 C37 P2 120.7(9) . . ?
C42 C37 C38 117.7(11) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.9(13) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(13) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(12) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(14) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 118.9 . . ?
C41 C42 C37 122.2(13) . . ?
C41 C42 H42 118.9 . . ?
N3 C43 C50 118.5(9) . . ?
C44 C43 N3 125.1(10) . . ?
C44 C43 C50 116.2(9) . . ?
C43 C44 C45 123.9(10) . . ?
C43 C44 C46 119.9(10) . . ?
C46 C44 C45 116.2(10) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46 118.8 . . ?
C47 C46 C44 122.4(11) . . ?
C47 C46 H46 118.8 . . ?
C46 C47 C48 120.8(11) . . ?
C49 C47 C46 116.5(10) . . ?
C49 C47 C48 122.6(11) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49 118.4 . . ?
C47 C49 C50 123.2(11) . . ?
C50 C49 H49 118.4 . . ?
C43 C50 C51 120.1(10) . . ?
C49 C50 C43 121.2(10) . . ?
C49 C50 C51 118.6(11) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 P3 118.2(9) . . ?
C57 C52 P3 123.3(10) . . ?
C57 C52 C53 118.4(11) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.1(12) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(14) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.1(12) . . ?
C56 C55 H55 119.4 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.4(12) . . ?
C57 C56 H56 120.3 . . ?
C52 C57 C56 120.4(13) . . ?
C52 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C59 C58 P3 121.9(9) . . ?
C63 C58 P3 119.3(10) . . ?
C63 C58 C59 118.8(12) . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.5(11) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(12) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 121.0 . . ?
C60 C61 C62 118.1(13) . . ?
C62 C61 H61 121.0 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(12) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 H63 118.9 . . ?
C62 C63 C58 122.1(12) . . ?
C62 C63 H63 118.9 . . ?
O1 C64 Mo1 170.6(14) . . ?
O2 C65 Mo1 170.5(11) . . ?
O3 C66 Mo1 172.7(11) . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
C76 C75 C74 121.7(15) . . ?
C80 C75 C74 122.6(15) . . ?
C80 C75 C76 116(2) . . ?
C75 C76 H76 118.3 . . ?
C75 C76 C77 123(3) . . ?
C77 C76 H76 118.3 . . ?
C76 C77 H77 120.6 . . ?
C78 C77 C76 119(3) . . ?
C78 C77 H77 120.6 . . ?
C77 C78 H78 120.2 . . ?
C77 C78 C79 120(3) . . ?
C79 C78 H78 120.2 . . ?
C78 C79 H79 120.4 . . ?
C80 C79 C78 119(3) . . ?
C80 C79 H79 120.4 . . ?
C75 C80 C79 123(3) . . ?
C75 C80 H80 118.4 . . ?
C79 C80 H80 118.4 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
C83 C82 C81 121.3(16) . . ?
C87 C82 C81 122.2(16) . . ?
C87 C82 C83 117(2) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120(3) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 117.6 . . ?
C83 C84 C85 125(3) . . ?
C85 C84 H84 117.6 . . ?
C84 C85 H85 123.5 . . ?
C86 C85 C84 113(3) . . ?
C86 C85 H85 123.5 . . ?
C85 C86 H86 118.1 . . ?
C85 C86 C87 124(3) . . ?
C87 C86 H86 118.1 . . ?
C82 C87 C86 121(3) . . ?
C82 C87 H87 119.3 . . ?
C86 C87 H87 119.3 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
C69 C68 C67 121.9(11) . . ?
C69 C68 C73 117.6(14) . . ?
C73 C68 C67 120.5(11) . . ?
C68 C69 H69 119.0 . . ?
C70 C69 C68 122.0(16) . . ?
C70 C69 H69 119.0 . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.8(16) . . ?
C71 C70 H70 119.6 . . ?
C70 C71 H71 121.4 . . ?
C72 C71 C70 117.2(16) . . ?
C72 C71 H71 121.4 . . ?
C71 C72 H72 118.7 . . ?
C71 C72 C73 122.7(16) . . ?
C73 C72 H72 118.7 . . ?
C68 C73 H73 120.2 . . ?
C72 C73 C68 119.7(16) . . ?
C72 C73 H73 120.2 . . ?
N2 C22A C29A 122(2) . . ?
C23A C22A N2 122(2) . . ?
C23A C22A C29A 115.3(14) . . ?
C22A C23A C24A 124.2(18) . . ?
C25A C23A C22A 118.9(18) . . ?
C25A C23A C24A 116.1(17) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25A 117.5 . . ?
C23A C25A C26A 125.0(17) . . ?
C26A C25A H25A 117.5 . . ?
C25A C26A C27A 123.5(17) . . ?
C28A C26A C25A 115.0(16) . . ?
C28A C26A C27A 121.5(18) . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28A 118.4 . . ?
C26A C28A C29A 123.1(17) . . ?
C29A C28A H28A 118.4 . . ?
C22A C29A C30A 119.6(17) . . ?
C28A C29A C22A 121.4(15) . . ?
C28A C29A C30A 119.0(17) . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 P1 N1 C1 163.4(15) . . . . ?
Th1 P1 C10 C11 -49.3(12) . . . . ?
Th1 P1 C10 C15 133.4(8) . . . . ?
Th1 P1 C16 C17 -37.0(15) . . . . ?
Th1 P1 C16 C21 145.3(10) . . . . ?
Th1 P2 N2 C22 178(3) . . . . ?
Th1 P2 N2 C22A 174(3) . . . . ?
Th1 P2 C31 C32 -39.1(13) . . . . ?
Th1 P2 C31 C36 140.6(7) . . . . ?
Th1 P2 C37 C38 128.8(10) . . . . ?
Th1 P2 C37 C42 -44.7(13) . . . . ?
Th1 P3 N3 C43 175.2(13) . . . . ?
Th1 P3 C52 C53 141.4(9) . . . . ?
Th1 P3 C52 C57 -38.2(15) . . . . ?
Th1 P3 C58 C59 138.1(9) . . . . ?
Th1 P3 C58 C63 -39.0(12) . . . . ?
Th1 N1 C1 C2 47.7(13) . . . . ?
Th1 N1 C1 C8 -124.1(10) . . . . ?
Th1 N2 C22 C23 -107(7) . . . . ?
Th1 N2 C22 C29 62(8) . . . . ?
Th1 N2 C22A C23A -106(7) . . . . ?
Th1 N2 C22A C29A 71(10) . . . . ?
Th1 N3 C43 C44 -110.4(12) . . . . ?
Th1 N3 C43 C50 65.0(13) . . . . ?
Mo1 P1 N1 Th1 2.2(5) . . . . ?
Mo1 P1 N1 C1 165.7(11) . . . . ?
Mo1 P1 C10 C11 -129.4(9) . . . . ?
Mo1 P1 C10 C15 53.3(9) . . . . ?
Mo1 P1 C16 C17 42.9(14) . . . . ?
Mo1 P1 C16 C21 -134.8(11) . . . . ?
Mo1 P2 N2 Th1 -7.7(4) . . . . ?
Mo1 P2 N2 C22 170(3) . . . . ?
Mo1 P2 N2 C22A 166(3) . . . . ?
Mo1 P2 C31 C32 -120.4(10) . . . . ?
Mo1 P2 C31 C36 59.2(9) . . . . ?
Mo1 P2 C37 C38 -150.9(10) . . . . ?
Mo1 P2 C37 C42 35.5(13) . . . . ?
Mo1 P3 N3 Th1 -7.6(5) . . . . ?
Mo1 P3 N3 C43 167.6(9) . . . . ?
Mo1 P3 C52 C53 62.7(11) . . . . ?
Mo1 P3 C52 C57 -116.9(11) . . . . ?
Mo1 P3 C58 C59 -142.1(9) . . . . ?
Mo1 P3 C58 C63 40.7(12) . . . . ?
P1 N1 C1 C2 -114.7(13) . . . . ?
P1 N1 C1 C8 73.5(17) . . . . ?
P1 C10 C11 C12 -180.0(10) . . . . ?
P1 C10 C15 C14 -179.7(9) . . . . ?
P1 C16 C17 C18 -179.9(15) . . . . ?
P1 C16 C21 C20 179.6(11) . . . . ?
P2 N2 C22 C23 75(9) . . . . ?
P2 N2 C22 C29 -115(5) . . . . ?
P2 N2 C22A C23A 81(9) . . . . ?
P2 N2 C22A C29A -102(7) . . . . ?
P2 C31 C32 C33 177.7(10) . . . . ?
P2 C31 C36 C35 -178.1(9) . . . . ?
P2 C37 C38 C39 -174.2(11) . . . . ?
P2 C37 C42 C41 173.9(11) . . . . ?
P3 N3 C43 C44 75.1(16) . . . . ?
P3 N3 C43 C50 -109.5(13) . . . . ?
P3 C52 C53 C54 179.5(11) . . . . ?
P3 C52 C57 C56 179.4(10) . . . . ?
P3 C58 C59 C60 -178.2(10) . . . . ?
P3 C58 C63 C62 176.7(11) . . . . ?
N1 P1 C10 C11 -4.1(11) . . . . ?
N1 P1 C10 C15 178.6(8) . . . . ?
N1 P1 C16 C17 -82.5(14) . . . . ?
N1 P1 C16 C21 99.8(13) . . . . ?
N1 C1 C2 C3 12.6(18) . . . . ?
N1 C1 C2 C4 -171.9(12) . . . . ?
N1 C1 C8 C7 171.5(12) . . . . ?
N1 C1 C8 C9 -5.9(19) . . . . ?
N2 P2 C31 C32 6.9(12) . . . . ?
N2 P2 C31 C36 -173.4(8) . . . . ?
N2 P2 C37 C38 81.3(12) . . . . ?
N2 P2 C37 C42 -92.2(12) . . . . ?
N2 C22 C23 C24 2(11) . . . . ?
N2 C22 C23 C25 170(7) . . . . ?
N2 C22 C29 C28 -176(5) . . . . ?
N2 C22 C29 C30 1(10) . . . . ?
N2 C22A C23A C24A 0(12) . . . . ?
N2 C22A C23A C25A -170(7) . . . . ?
N2 C22A C29A C28A 175(6) . . . . ?
N2 C22A C29A C30A -7(12) . . . . ?
N3 P3 C52 C53 -170.6(10) . . . . ?
N3 P3 C52 C57 9.8(14) . . . . ?
N3 P3 C58 C59 89.8(11) . . . . ?
N3 P3 C58 C63 -87.3(11) . . . . ?
N3 C43 C44 C45 3(2) . . . . ?
N3 C43 C44 C46 -175.8(11) . . . . ?
N3 C43 C50 C49 178.3(12) . . . . ?
N3 C43 C50 C51 -5.9(18) . . . . ?
C1 C2 C4 C5 3(2) . . . . ?
C2 C1 C8 C7 -0.4(18) . . . . ?
C2 C1 C8 C9 -177.8(12) . . . . ?
C2 C4 C5 C6 177.2(15) . . . . ?
C2 C4 C5 C7 -5(2) . . . . ?
C3 C2 C4 C5 178.2(13) . . . . ?
C4 C5 C7 C8 4(2) . . . . ?
C5 C7 C8 C1 -2(2) . . . . ?
C5 C7 C8 C9 175.6(13) . . . . ?
C6 C5 C7 C8 -177.4(16) . . . . ?
C8 C1 C2 C3 -175.4(12) . . . . ?
C8 C1 C2 C4 0.1(19) . . . . ?
C10 P1 N1 Th1 -124.8(5) . . . . ?
C10 P1 N1 C1 38.6(14) . . . . ?
C10 P1 C16 C17 165.1(13) . . . . ?
C10 P1 C16 C21 -12.6(14) . . . . ?
C10 C11 C12 C13 1.1(19) . . . . ?
C11 C10 C15 C14 2.9(17) . . . . ?
C11 C12 C13 C14 0.5(18) . . . . ?
C12 C13 C14 C15 -0.3(18) . . . . ?
C13 C14 C15 C10 -1.4(18) . . . . ?
C15 C10 C11 C12 -2.7(18) . . . . ?
C16 P1 N1 Th1 128.4(5) . . . . ?
C16 P1 N1 C1 -68.2(14) . . . . ?
C16 P1 C10 C11 109.7(11) . . . . ?
C16 P1 C10 C15 -67.6(10) . . . . ?
C16 C17 C18 C19 2(3) . . . . ?
C17 C16 C21 C20 2(2) . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C18 C19 C20 C21 1(3) . . . . ?
C19 C20 C21 C16 -1(2) . . . . ?
C21 C16 C17 C18 -2(3) . . . . ?
C22 C23 C25 C26 5(7) . . . . ?
C23 C22 C29 C28 -6(10) . . . . ?
C23 C22 C29 C30 171(5) . . . . ?
C23 C25 C26 C27 177(4) . . . . ?
C23 C25 C26 C28 -5(5) . . . . ?
C24 C23 C25 C26 173(4) . . . . ?
C25 C26 C28 C29 -1(4) . . . . ?
C26 C28 C29 C22 6(6) . . . . ?
C26 C28 C29 C30 -172(3) . . . . ?
C27 C26 C28 C29 177(3) . . . . ?
C29 C22 C23 C24 -166(7) . . . . ?
C29 C22 C23 C25 1(9) . . . . ?
C31 P2 N2 Th1 -134.4(4) . . . . ?
C31 P2 N2 C22 43(3) . . . . ?
C31 P2 N2 C22A 39(3) . . . . ?
C31 P2 C37 C38 -32.6(12) . . . . ?
C31 P2 C37 C42 153.9(12) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C32 C31 C36 C35 1.5(17) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C34 C35 C36 C31 -0.3(19) . . . . ?
C36 C31 C32 C33 -1.9(18) . . . . ?
C37 P2 N2 Th1 121.0(5) . . . . ?
C37 P2 N2 C22 -61(3) . . . . ?
C37 P2 N2 C22A -65(3) . . . . ?
C37 P2 C31 C32 119.0(11) . . . . ?
C37 P2 C31 C36 -61.4(10) . . . . ?
C37 C38 C39 C40 2(2) . . . . ?
C38 C37 C42 C41 0(2) . . . . ?
C38 C39 C40 C41 -3(2) . . . . ?
C39 C40 C41 C42 3(2) . . . . ?
C40 C41 C42 C37 -1(2) . . . . ?
C42 C37 C38 C39 0(2) . . . . ?
C43 C44 C46 C47 -5.3(19) . . . . ?
C44 C43 C50 C49 -5.9(19) . . . . ?
C44 C43 C50 C51 169.9(12) . . . . ?
C44 C46 C47 C48 176.2(13) . . . . ?
C44 C46 C47 C49 -1.5(19) . . . . ?
C45 C44 C46 C47 176.1(12) . . . . ?
C46 C47 C49 C50 5(2) . . . . ?
C47 C49 C50 C43 -1(2) . . . . ?
C47 C49 C50 C51 -176.7(13) . . . . ?
C48 C47 C49 C50 -173.1(13) . . . . ?
C50 C43 C44 C45 -172.8(12) . . . . ?
C50 C43 C44 C46 8.7(18) . . . . ?
C52 P3 N3 Th1 -132.0(5) . . . . ?
C52 P3 N3 C43 43.3(12) . . . . ?
C52 P3 C58 C59 -26.3(12) . . . . ?
C52 P3 C58 C63 156.6(11) . . . . ?
C52 C53 C54 C55 2(2) . . . . ?
C53 C52 C57 C56 0(2) . . . . ?
C53 C54 C55 C56 -2(2) . . . . ?
C54 C55 C56 C57 1(2) . . . . ?
C55 C56 C57 C52 0(2) . . . . ?
C57 C52 C53 C54 -1(2) . . . . ?
C58 P3 N3 Th1 120.6(5) . . . . ?
C58 P3 N3 C43 -64.2(11) . . . . ?
C58 P3 C52 C53 -56.5(12) . . . . ?
C58 P3 C52 C57 123.8(12) . . . . ?
C58 C59 C60 C61 2(2) . . . . ?
C59 C58 C63 C62 -1(2) . . . . ?
C59 C60 C61 C62 -2(2) . . . . ?
C60 C61 C62 C63 0(2) . . . . ?
C61 C62 C63 C58 1(2) . . . . ?
C63 C58 C59 C60 -1.1(19) . . . . ?
C74 C75 C76 C77 -180(2) . . . . ?
C74 C75 C80 C79 -180(2) . . . . ?
C75 C76 C77 C78 -2(4) . . . . ?
C76 C75 C80 C79 0(4) . . . . ?
C76 C77 C78 C79 3(5) . . . . ?
C77 C78 C79 C80 -3(5) . . . . ?
C78 C79 C80 C75 1(5) . . . . ?
C80 C75 C76 C77 0(3) . . . . ?
C81 C82 C83 C84 180(2) . . . . ?
C81 C82 C87 C86 -178(2) . . . . ?
C82 C83 C84 C85 0(4) . . . . ?
C83 C82 C87 C86 2(3) . . . . ?
C83 C84 C85 C86 -1(4) . . . . ?
C84 C85 C86 C87 2(5) . . . . ?
C85 C86 C87 C82 -3(5) . . . . ?
C87 C82 C83 C84 -1(3) . . . . ?
C67 C68 C69 C70 -179(2) . . . . ?
C67 C68 C73 C72 -179(2) . . . . ?
C68 C69 C70 C71 -3(4) . . . . ?
C69 C68 C73 C72 2(3) . . . . ?
C69 C70 C71 C72 2(3) . . . . ?
C70 C71 C72 C73 1(3) . . . . ?
C71 C72 C73 C68 -3(4) . . . . ?
C73 C68 C69 C70 0(3) . . . . ?
C22A C23A C25A C26A -13(8) . . . . ?
C23A C22A C29A C28A -8(10) . . . . ?
C23A C22A C29A C30A 170(5) . . . . ?
C23A C25A C26A C27A -173(5) . . . . ?
C23A C25A C26A C28A 6(6) . . . . ?
C24A C23A C25A C26A 176(4) . . . . ?
C25A C26A C28A C29A 0(4) . . . . ?
C26A C28A C29A C22A 2(7) . . . . ?
C26A C28A C29A C30A -176(3) . . . . ?
C27A C26A C28A C29A 178(3) . . . . ?
C29A C22A C23A C24A -177(7) . . . . ?
C29A C22A C23A C25A 13(10) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 8 4 0.0267 1.9926 7.9979 3.5066 0.1659 -0.0396 -0.9569
1 8 4 0.0244 0.9938 7.9975 3.5047 0.2782 -0.0840 -0.9100
8 -1 2 0.0239 7.9910 -0.9985 1.5144 -0.9511 0.2313 -0.2867
-8 2 -2 0.0235 -7.9916 1.9987 -1.5140 1.0007 -0.2158 0.1832
1 -2 13 0.0115 1.0022 -2.0187 13.4990 -0.2357 -0.9607 0.0242
-1 1 -14 0.0312 -1.0016 1.0192 -13.9993 0.1870 0.9813 0.0843
5 -2 13 0.0116 4.9971 -2.0154 12.5067 -0.6833 -0.7111 -0.1533
6 -5 1 0.0219 5.9961 -4.9997 1.0090 -0.9239 0.1165 0.2260
5 -3 13 0.0098 4.9978 -3.0157 12.5062 -0.7329 -0.7266 -0.0498
-3 0 11 0.0115 -2.9945 -0.0174 11.4926 0.3165 -0.9629 0.0249
-2 -8 -4 0.0267 -1.9926 -7.9979 -3.5066 -0.1659 0.0396 0.9569

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ThI
_database_code_depnum_ccdc_archive 'CCDC 1508437'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_nottingham_internal_coll_name   THAALE
_nottingham_internal_coll_number 13572
_nottingham_internal_coll_client AA/STL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '2.0000, 8.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxaa19
_nottingham_internal_coll_date   07/05/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 07/05/2014
_nottingham_internal_process_user pcxaa19
_nottingham_internal_solution_date 07/05/2014
_nottingham_internal_solution_user pcxaa19
_nottingham_internal_refinement_date 07/05/2014
_nottingham_internal_refinement_user pcxaa19
_nottingham_internal_self_archive_date 29/09/2016
_nottingham_internal_self_validation_date 29/09/2016
_nottingham_internal_self_validation_user AW
_nottingham_internal_validation_date 29/09/2016
_nottingham_internal_validation_user AW
_nottingham_internal_archive_date 29/09/2016
_refine_special_details          ?
_audit_creation_date             2016-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H63 I N3 P3 Th'
_chemical_formula_sum            'C63 H63 I N3 P3 Th'
_chemical_formula_weight         1314.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C63 H63 N3 P3 Th I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   13.05887(12)
_cell_length_b                   25.3036(3)
_cell_length_c                   17.01612(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.6633(9)
_cell_angle_gamma                90
_cell_volume                     5584.76(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14516
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.3630
_cell_measurement_theta_min      3.1210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.079
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.1606
_exptl_crystal_size_mid          0.1293
_exptl_crystal_size_min          0.0954
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.399
_diffrn_reflns_theta_min         3.144
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   21.00  107.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6804   38.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega   88.00  167.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295   45.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
  3 omega   81.00  153.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295  125.0000  120.0000 72

#__ type_ start__ end____ width___ exp.time_
  4 omega   43.00   84.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295  -30.0000   90.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295  -45.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
  6 omega   58.00  101.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295  -94.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
  7 omega   27.00   76.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295  -94.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
  8 omega   75.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295 -125.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
  9 omega    0.00   26.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295 -125.0000  120.0000 68

#__ type_ start__ end____ width___ exp.time_
 11 omega  -50.00  -13.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
 12 omega  -90.00  -13.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  -90.0000 77
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0437579000
_diffrn_orient_matrix_UB_12      0.0087663000
_diffrn_orient_matrix_UB_13      0.0870499000
_diffrn_orient_matrix_UB_21      0.0034579000
_diffrn_orient_matrix_UB_22      -0.0602205000
_diffrn_orient_matrix_UB_23      0.0133042000
_diffrn_orient_matrix_UB_31      0.1104048000
_diffrn_orient_matrix_UB_32      -0.0015936000
_diffrn_orient_matrix_UB_33      -0.0234856000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10426
_reflns_number_total             11115
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.470
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0540
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C28(H28), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C46(H46), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C),
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.97710(2) 0.13964(2) 0.75544(2) 0.01240(3) Uani 1 1 d . . . . .
I1 I 1.07072(2) 0.20095(2) 0.90305(2) 0.02199(4) Uani 1 1 d . . . . .
P1 P 1.11935(5) 0.04849(3) 0.75519(4) 0.01495(12) Uani 1 1 d . . . . .
P2 P 0.87188(5) 0.07364(3) 0.85655(4) 0.01495(12) Uani 1 1 d . . . . .
P3 P 0.98691(5) 0.23101(3) 0.64931(4) 0.01590(12) Uani 1 1 d . . . . .
N1 N 1.11137(15) 0.10176(9) 0.69464(13) 0.0151(4) Uani 1 1 d . . . . .
N2 N 0.82292(16) 0.09355(9) 0.76572(13) 0.0158(4) Uani 1 1 d . . . . .
N3 N 0.88165(16) 0.20525(9) 0.68394(13) 0.0152(4) Uani 1 1 d . . . . .
C1 C 1.17892(19) 0.11425(11) 0.63683(15) 0.0156(5) Uani 1 1 d . . . . .
C2 C 1.15181(19) 0.09967(11) 0.55728(16) 0.0176(5) Uani 1 1 d . . . . .
C3 C 1.0481(2) 0.07589(13) 0.53017(16) 0.0229(6) Uani 1 1 d . . . . .
H3A H 1.0406 0.0425 0.5581 0.034 Uiso 1 1 calc GR . . . .
H3B H 1.0424 0.0693 0.4731 0.034 Uiso 1 1 calc GR . . . .
H3C H 0.9937 0.1004 0.5417 0.034 Uiso 1 1 calc GR . . . .
C4 C 1.2217(2) 0.10883(12) 0.50256(15) 0.0191(5) Uani 1 1 d . . . . .
H4 H 1.2035 0.0987 0.4490 0.023 Uiso 1 1 calc R . . . .
C5 C 1.3175(2) 0.13235(12) 0.52422(17) 0.0207(5) Uani 1 1 d . . . . .
C6 C 1.3959(2) 0.13895(13) 0.46615(18) 0.0272(6) Uani 1 1 d . . . . .
H6A H 1.4061 0.1766 0.4564 0.041 Uiso 1 1 calc GR . . . .
H6B H 1.3710 0.1214 0.4163 0.041 Uiso 1 1 calc GR . . . .
H6C H 1.4615 0.1231 0.4882 0.041 Uiso 1 1 calc GR . . . .
C7 C 1.3392(2) 0.14972(12) 0.60193(17) 0.0195(5) Uani 1 1 d . . . . .
H7 H 1.4026 0.1674 0.6171 0.023 Uiso 1 1 calc R . . . .
C8 C 1.2712(2) 0.14209(11) 0.65838(16) 0.0170(5) Uani 1 1 d . . . . .
C9 C 1.2962(2) 0.16612(12) 0.73928(16) 0.0211(5) Uani 1 1 d . . . . .
H9A H 1.2397 0.1893 0.7506 0.032 Uiso 1 1 calc GR . . . .
H9B H 1.3600 0.1867 0.7409 0.032 Uiso 1 1 calc GR . . . .
H9C H 1.3054 0.1380 0.7790 0.032 Uiso 1 1 calc GR . . . .
C10 C 1.13092(19) -0.01306(12) 0.70118(16) 0.0185(5) Uani 1 1 d . . . . .
C11 C 1.1898(2) -0.01872(12) 0.63744(16) 0.0197(5) Uani 1 1 d . . . . .
H11 H 1.2258 0.0108 0.6198 0.024 Uiso 1 1 calc R . . . .
C12 C 1.1955(2) -0.06725(13) 0.60036(16) 0.0228(6) Uani 1 1 d . . . . .
H12 H 1.2347 -0.0705 0.5570 0.027 Uiso 1 1 calc R . . . .
C13 C 1.1451(2) -0.11084(12) 0.62550(18) 0.0260(6) Uani 1 1 d . . . . .
H13 H 1.1500 -0.1440 0.5999 0.031 Uiso 1 1 calc R . . . .
C14 C 1.0869(3) -0.10596(13) 0.6889(2) 0.0306(7) Uani 1 1 d . . . . .
H14 H 1.0521 -0.1359 0.7068 0.037 Uiso 1 1 calc R . . . .
C15 C 1.0796(2) -0.05734(12) 0.72604(17) 0.0240(6) Uani 1 1 d . . . . .
H15 H 1.0393 -0.0542 0.7688 0.029 Uiso 1 1 calc R . . . .
C16 C 1.2396(2) 0.05007(11) 0.82172(15) 0.0165(5) Uani 1 1 d . . . . .
C17 C 1.3363(2) 0.03478(12) 0.80177(17) 0.0218(5) Uani 1 1 d . . . . .
H17 H 1.3416 0.0197 0.7513 0.026 Uiso 1 1 calc R . . . .
C18 C 1.4245(2) 0.04140(14) 0.85468(18) 0.0266(6) Uani 1 1 d . . . . .
H18 H 1.4897 0.0313 0.8400 0.032 Uiso 1 1 calc R . . . .
C19 C 1.4176(2) 0.06272(14) 0.92909(18) 0.0292(6) Uani 1 1 d . . . . .
H19 H 1.4781 0.0673 0.9653 0.035 Uiso 1 1 calc R . . . .
C20 C 1.3220(3) 0.07736(14) 0.95048(18) 0.0295(6) Uani 1 1 d . . . . .
H20 H 1.3170 0.0919 1.0014 0.035 Uiso 1 1 calc R . . . .
C21 C 1.2341(2) 0.07076(12) 0.89754(17) 0.0234(6) Uani 1 1 d . . . . .
H21 H 1.1690 0.0804 0.9129 0.028 Uiso 1 1 calc R . . . .
C22 C 0.73150(19) 0.07317(11) 0.72147(15) 0.0170(5) Uani 1 1 d . . . . .
C23 C 0.7413(2) 0.03361(12) 0.66418(16) 0.0213(5) Uani 1 1 d . . . . .
C24 C 0.8461(2) 0.01565(15) 0.6467(2) 0.0309(7) Uani 1 1 d . . . . .
H24A H 0.8847 0.0460 0.6298 0.046 Uiso 1 1 calc GR . . . .
H24B H 0.8384 -0.0109 0.6045 0.046 Uiso 1 1 calc GR . . . .
H24C H 0.8834 0.0002 0.6945 0.046 Uiso 1 1 calc GR . . . .
C25 C 0.6533(2) 0.01159(13) 0.62367(16) 0.0227(6) Uani 1 1 d . . . . .
H25 H 0.6605 -0.0156 0.5863 0.027 Uiso 1 1 calc R . . . .
C26 C 0.5546(2) 0.02812(13) 0.63607(16) 0.0226(6) Uani 1 1 d . . . . .
C27 C 0.4582(2) 0.00272(15) 0.59474(18) 0.0284(7) Uani 1 1 d . . . . .
H27A H 0.4773 -0.0240 0.5574 0.043 Uiso 1 1 calc GR . . . .
H27B H 0.4152 0.0298 0.5660 0.043 Uiso 1 1 calc GR . . . .
H27C H 0.4196 -0.0141 0.6341 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.5474(2) 0.06961(12) 0.68888(16) 0.0213(6) Uani 1 1 d . . . . .
H28 H 0.4809 0.0827 0.6962 0.026 Uiso 1 1 calc R . . . .
C29 C 0.6332(2) 0.09278(11) 0.73144(15) 0.0178(5) Uani 1 1 d . . . . .
C30 C 0.6181(2) 0.13774(12) 0.78671(18) 0.0235(6) Uani 1 1 d . . . . .
H30A H 0.6125 0.1238 0.8398 0.035 Uiso 1 1 calc GR . . . .
H30B H 0.5548 0.1569 0.7676 0.035 Uiso 1 1 calc GR . . . .
H30C H 0.6771 0.1618 0.7888 0.035 Uiso 1 1 calc GR . . . .
C31 C 0.79498(19) 0.09369(12) 0.93433(15) 0.0172(5) Uani 1 1 d . . . . .
C32 C 0.7922(2) 0.14778(12) 0.95160(18) 0.0220(6) Uani 1 1 d . . . . .
H32 H 0.8235 0.1723 0.9195 0.026 Uiso 1 1 calc R . . . .
C33 C 0.7444(2) 0.16581(14) 1.01505(19) 0.0288(7) Uani 1 1 d . . . . .
H33 H 0.7417 0.2026 1.0257 0.035 Uiso 1 1 calc R . . . .
C34 C 0.7005(3) 0.13010(16) 1.0629(2) 0.0349(8) Uani 1 1 d . . . . .
H34 H 0.6682 0.1424 1.1067 0.042 Uiso 1 1 calc R . . . .
C35 C 0.7035(3) 0.07697(16) 1.0470(2) 0.0380(8) Uani 1 1 d . . . . .
H35 H 0.6739 0.0526 1.0804 0.046 Uiso 1 1 calc R . . . .
C36 C 0.7499(2) 0.05838(13) 0.98224(18) 0.0267(6) Uani 1 1 d . . . . .
H36 H 0.7504 0.0216 0.9711 0.032 Uiso 1 1 calc R . . . .
C37 C 0.8740(2) 0.00201(11) 0.86566(15) 0.0181(5) Uani 1 1 d . . . . .
C38 C 0.9616(2) -0.02026(12) 0.90746(16) 0.0208(5) Uani 1 1 d . . . . .
H38 H 1.0191 0.0015 0.9247 0.025 Uiso 1 1 calc R . . . .
C39 C 0.9657(2) -0.07411(12) 0.92424(18) 0.0260(6) Uani 1 1 d . . . . .
H39 H 1.0247 -0.0887 0.9544 0.031 Uiso 1 1 calc R . . . .
C40 C 0.8835(3) -0.10638(12) 0.89678(18) 0.0278(6) Uani 1 1 d . . . . .
H40 H 0.8858 -0.1431 0.9084 0.033 Uiso 1 1 calc R . . . .
C41 C 0.7978(2) -0.08496(12) 0.85228(19) 0.0277(6) Uani 1 1 d . . . . .
H41 H 0.7428 -0.1074 0.8316 0.033 Uiso 1 1 calc R . . . .
C42 C 0.7915(2) -0.03071(12) 0.83759(18) 0.0247(6) Uani 1 1 d . . . . .
H42 H 0.7315 -0.0161 0.8087 0.030 Uiso 1 1 calc R . . . .
C43 C 0.77757(19) 0.22414(11) 0.67185(15) 0.0151(5) Uani 1 1 d . . . . .
C44 C 0.7079(2) 0.20254(11) 0.61147(15) 0.0171(5) Uani 1 1 d . . . . .
C45 C 0.7361(2) 0.15881(12) 0.55768(16) 0.0221(5) Uani 1 1 d . . . . .
H45A H 0.8107 0.1530 0.5658 0.033 Uiso 1 1 calc GR . . . .
H45B H 0.7153 0.1688 0.5025 0.033 Uiso 1 1 calc GR . . . .
H45C H 0.7004 0.1263 0.5698 0.033 Uiso 1 1 calc GR . . . .
C46 C 0.6067(2) 0.22139(11) 0.60116(16) 0.0186(5) Uani 1 1 d . . . . .
H46 H 0.5601 0.2073 0.5594 0.022 Uiso 1 1 calc R . . . .
C47 C 0.5716(2) 0.25997(11) 0.64954(17) 0.0198(5) Uani 1 1 d . . . . .
C48 C 0.4631(2) 0.28120(13) 0.6346(2) 0.0279(6) Uani 1 1 d . . . . .
H48A H 0.4394 0.2794 0.5779 0.042 Uiso 1 1 calc GR . . . .
H48B H 0.4621 0.3180 0.6524 0.042 Uiso 1 1 calc GR . . . .
H48C H 0.4175 0.2600 0.6639 0.042 Uiso 1 1 calc GR . . . .
C49 C 0.6413(2) 0.27904(11) 0.71101(16) 0.0189(5) Uani 1 1 d . . . . .
H49 H 0.6184 0.3046 0.7460 0.023 Uiso 1 1 calc R . . . .
C50 C 0.7435(2) 0.26205(11) 0.72324(15) 0.0172(5) Uani 1 1 d . . . . .
C51 C 0.8117(2) 0.28407(13) 0.79326(17) 0.0247(6) Uani 1 1 d . . . . .
H51A H 0.8589 0.2565 0.8159 0.037 Uiso 1 1 calc GR . . . .
H51B H 0.7689 0.2962 0.8333 0.037 Uiso 1 1 calc GR . . . .
H51C H 0.8517 0.3138 0.7760 0.037 Uiso 1 1 calc GR . . . .
C52 C 0.9722(2) 0.23559(11) 0.54133(15) 0.0186(5) Uani 1 1 d . . . . .
C53 C 0.8834(2) 0.25339(12) 0.49518(16) 0.0210(5) Uani 1 1 d . . . . .
H53 H 0.8232 0.2613 0.5193 0.025 Uiso 1 1 calc R . . . .
C54 C 0.8831(2) 0.25964(12) 0.41401(17) 0.0238(6) Uani 1 1 d . . . . .
H54 H 0.8227 0.2719 0.3828 0.029 Uiso 1 1 calc R . . . .
C55 C 0.9715(2) 0.24786(13) 0.37832(17) 0.0274(6) Uani 1 1 d . . . . .
H55 H 0.9716 0.2525 0.3229 0.033 Uiso 1 1 calc R . . . .
C56 C 1.0585(2) 0.22946(14) 0.42368(18) 0.0277(6) Uani 1 1 d . . . . .
H56 H 1.1182 0.2211 0.3993 0.033 Uiso 1 1 calc R . . . .
C57 C 1.0593(2) 0.22312(12) 0.50523(17) 0.0225(6) Uani 1 1 d . . . . .
H57 H 1.1195 0.2103 0.5361 0.027 Uiso 1 1 calc R . . . .
C58 C 1.0041(2) 0.30064(12) 0.67701(17) 0.0209(5) Uani 1 1 d . . . . .
C59 C 1.0715(3) 0.31195(14) 0.7448(2) 0.0315(7) Uani 1 1 d . . . . .
H59 H 1.1075 0.2841 0.7734 0.038 Uiso 1 1 calc R . . . .
C60 C 1.0861(3) 0.36416(17) 0.7707(2) 0.0450(10) Uani 1 1 d . . . . .
H60 H 1.1314 0.3716 0.8172 0.054 Uiso 1 1 calc R . . . .
C61 C 1.0352(3) 0.40483(14) 0.7289(2) 0.0387(8) Uani 1 1 d . . . . .
H61 H 1.0447 0.4402 0.7470 0.046 Uiso 1 1 calc R . . . .
C62 C 0.9702(3) 0.39399(13) 0.6605(2) 0.0317(7) Uani 1 1 d . . . . .
H62 H 0.9363 0.4221 0.6310 0.038 Uiso 1 1 calc R . . . .
C63 C 0.9544(2) 0.34238(13) 0.63509(19) 0.0264(6) Uani 1 1 d . . . . .
H63 H 0.9092 0.3353 0.5884 0.032 Uiso 1 1 calc R . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 I1 3.08187(19) . ?
Th1 P1 2.9618(6) . ?
Th1 P2 2.8612(6) . ?
Th1 P3 2.9454(7) . ?
Th1 N1 2.342(2) . ?
Th1 N2 2.351(2) . ?
Th1 N3 2.332(2) . ?
P1 N1 1.692(2) . ?
P1 C10 1.824(3) . ?
P1 C16 1.826(3) . ?
P2 N2 1.680(2) . ?
P2 C31 1.824(3) . ?
P2 C37 1.819(3) . ?
P3 N3 1.688(2) . ?
P3 C52 1.829(3) . ?
P3 C58 1.831(3) . ?
N1 C1 1.431(3) . ?
N2 C22 1.432(3) . ?
N3 C43 1.433(3) . ?
C1 C2 1.408(4) . ?
C1 C8 1.408(4) . ?
C2 C3 1.505(4) . ?
C2 C4 1.397(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.396(4) . ?
C5 C6 1.512(4) . ?
C5 C7 1.391(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.395(4) . ?
C8 C9 1.506(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.408(4) . ?
C10 C15 1.396(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(4) . ?
C16 C21 1.402(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.413(4) . ?
C22 C29 1.405(4) . ?
C23 C24 1.504(4) . ?
C23 C25 1.386(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.393(4) . ?
C26 C27 1.513(4) . ?
C26 C28 1.392(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.391(4) . ?
C29 C30 1.504(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.401(4) . ?
C31 C36 1.386(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(4) . ?
C37 C42 1.399(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.402(4) . ?
C43 C50 1.405(4) . ?
C44 C45 1.509(4) . ?
C44 C46 1.396(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.389(4) . ?
C47 C48 1.509(4) . ?
C47 C49 1.390(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.395(4) . ?
C50 C51 1.509(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.397(4) . ?
C52 C57 1.391(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.397(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.396(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.396(4) . ?
C58 C63 1.392(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.399(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.377(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.386(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(5) . ?
C63 H63 0.9500 . ?

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
P1 Th1 I1 101.748(13) . . ?
P2 Th1 I1 88.652(14) . . ?
P2 Th1 P1 83.764(18) . . ?
P2 Th1 P3 152.240(17) . . ?
P3 Th1 I1 93.628(14) . . ?
P3 Th1 P1 122.576(17) . . ?
N1 Th1 I1 108.64(5) . . ?
N1 Th1 P1 34.79(6) . . ?
N1 Th1 P2 117.59(6) . . ?
N1 Th1 P3 87.85(6) . . ?
N1 Th1 N2 121.43(8) . . ?
N2 Th1 I1 116.82(5) . . ?
N2 Th1 P1 99.00(6) . . ?
N2 Th1 P2 35.94(5) . . ?
N2 Th1 P3 122.25(6) . . ?
N3 Th1 I1 101.79(6) . . ?
N3 Th1 P1 148.32(5) . . ?
N3 Th1 P2 117.66(5) . . ?
N3 Th1 P3 34.92(5) . . ?
N3 Th1 N1 116.31(7) . . ?
N3 Th1 N2 88.93(8) . . ?
N1 P1 Th1 52.15(7) . . ?
N1 P1 C10 112.10(12) . . ?
N1 P1 C16 110.36(11) . . ?
C10 P1 Th1 138.98(9) . . ?
C10 P1 C16 102.45(12) . . ?
C16 P1 Th1 118.44(9) . . ?
N2 P2 Th1 55.23(7) . . ?
N2 P2 C31 113.67(11) . . ?
N2 P2 C37 112.19(12) . . ?
C31 P2 Th1 128.12(10) . . ?
C37 P2 Th1 129.00(8) . . ?
C37 P2 C31 102.68(12) . . ?
N3 P3 Th1 52.26(8) . . ?
N3 P3 C52 112.34(12) . . ?
N3 P3 C58 111.24(12) . . ?
C52 P3 Th1 131.21(9) . . ?
C52 P3 C58 101.13(13) . . ?
C58 P3 Th1 127.60(9) . . ?
P1 N1 Th1 93.06(9) . . ?
C1 N1 Th1 140.02(17) . . ?
C1 N1 P1 126.52(18) . . ?
P2 N2 Th1 88.82(9) . . ?
C22 N2 Th1 143.97(17) . . ?
C22 N2 P2 125.52(18) . . ?
P3 N3 Th1 92.83(9) . . ?
C43 N3 Th1 138.86(16) . . ?
C43 N3 P3 128.20(18) . . ?
C2 C1 N1 119.8(2) . . ?
C8 C1 N1 120.6(2) . . ?
C8 C1 C2 119.6(2) . . ?
C1 C2 C3 121.1(2) . . ?
C4 C2 C1 119.1(2) . . ?
C4 C2 C3 119.8(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 119.0 . . ?
C5 C4 C2 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 121.9(3) . . ?
C7 C5 C4 117.6(2) . . ?
C7 C5 C6 120.5(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 118.8 . . ?
C5 C7 C8 122.4(3) . . ?
C8 C7 H7 118.8 . . ?
C1 C8 C9 121.9(2) . . ?
C7 C8 C1 119.0(2) . . ?
C7 C8 C9 119.1(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 124.0(2) . . ?
C15 C10 P1 117.5(2) . . ?
C15 C10 C11 118.4(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C17 C16 P1 125.3(2) . . ?
C17 C16 C21 118.0(3) . . ?
C21 C16 P1 116.5(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.1(3) . . ?
C20 C21 H21 119.4 . . ?
C23 C22 N2 118.8(2) . . ?
C29 C22 N2 121.8(2) . . ?
C29 C22 C23 119.4(2) . . ?
C22 C23 C24 120.5(3) . . ?
C25 C23 C22 119.5(2) . . ?
C25 C23 C24 120.1(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25 119.0 . . ?
C23 C25 C26 122.1(3) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C27 122.4(3) . . ?
C28 C26 C25 117.2(3) . . ?
C28 C26 C27 120.3(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28 118.6 . . ?
C29 C28 C26 122.9(2) . . ?
C29 C28 H28 118.6 . . ?
C22 C29 C30 122.1(3) . . ?
C28 C29 C22 118.7(3) . . ?
C28 C29 C30 119.2(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P2 117.0(2) . . ?
C36 C31 P2 123.7(2) . . ?
C36 C31 C32 118.9(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 119.9(3) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 P2 116.7(2) . . ?
C38 C37 C42 119.3(3) . . ?
C42 C37 P2 123.9(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 120.2 . . ?
C41 C42 C37 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C44 C43 N3 120.0(2) . . ?
C44 C43 C50 119.8(2) . . ?
C50 C43 N3 120.1(2) . . ?
C43 C44 C45 123.2(2) . . ?
C46 C44 C43 118.9(2) . . ?
C46 C44 C45 117.9(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46 118.7 . . ?
C47 C46 C44 122.6(3) . . ?
C47 C46 H46 118.7 . . ?
C46 C47 C48 121.2(3) . . ?
C46 C47 C49 117.3(2) . . ?
C49 C47 C48 121.5(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49 118.8 . . ?
C47 C49 C50 122.5(3) . . ?
C50 C49 H49 118.8 . . ?
C43 C50 C51 122.9(2) . . ?
C49 C50 C43 118.9(3) . . ?
C49 C50 C51 118.1(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 P3 124.7(2) . . ?
C57 C52 P3 115.7(2) . . ?
C57 C52 C53 119.5(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(3) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.8(3) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.4(3) . . ?
C57 C56 H56 119.8 . . ?
C52 C57 C56 120.0(3) . . ?
C52 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 P3 117.2(2) . . ?
C63 C58 P3 124.2(2) . . ?
C63 C58 C59 118.6(3) . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.2(3) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(3) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.8(3) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.3(3) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 H63 119.6 . . ?
C62 C63 C58 120.8(3) . . ?
C62 C63 H63 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 P1 N1 C1 174.0(3) . . . . ?
Th1 P1 C10 C11 96.0(2) . . . . ?
Th1 P1 C10 C15 -85.4(3) . . . . ?
Th1 P1 C16 C17 -136.9(2) . . . . ?
Th1 P1 C16 C21 39.9(2) . . . . ?
Th1 P2 N2 C22 168.3(3) . . . . ?
Th1 P2 C31 C32 -5.1(3) . . . . ?
Th1 P2 C31 C36 -177.6(2) . . . . ?
Th1 P2 C37 C38 76.4(2) . . . . ?
Th1 P2 C37 C42 -107.5(2) . . . . ?
Th1 P3 N3 C43 176.6(3) . . . . ?
Th1 P3 C52 C53 102.2(3) . . . . ?
Th1 P3 C52 C57 -81.8(2) . . . . ?
Th1 P3 C58 C59 37.9(3) . . . . ?
Th1 P3 C58 C63 -141.9(2) . . . . ?
Th1 N1 C1 C2 -93.5(3) . . . . ?
Th1 N1 C1 C8 85.1(3) . . . . ?
Th1 N2 C22 C23 62.8(4) . . . . ?
Th1 N2 C22 C29 -114.8(3) . . . . ?
Th1 N3 C43 C44 -89.1(3) . . . . ?
Th1 N3 C43 C50 87.2(3) . . . . ?
P1 N1 C1 C2 95.9(3) . . . . ?
P1 N1 C1 C8 -85.6(3) . . . . ?
P1 C10 C11 C12 179.1(2) . . . . ?
P1 C10 C15 C14 -178.5(2) . . . . ?
P1 C16 C17 C18 174.8(2) . . . . ?
P1 C16 C21 C20 -175.2(2) . . . . ?
P2 N2 C22 C23 -97.0(3) . . . . ?
P2 N2 C22 C29 85.4(3) . . . . ?
P2 C31 C32 C33 -173.5(2) . . . . ?
P2 C31 C36 C35 171.7(3) . . . . ?
P2 C37 C38 C39 173.5(2) . . . . ?
P2 C37 C42 C41 -175.5(2) . . . . ?
P3 N3 C43 C44 96.0(3) . . . . ?
P3 N3 C43 C50 -87.7(3) . . . . ?
P3 C52 C53 C54 174.5(2) . . . . ?
P3 C52 C57 C56 -174.9(2) . . . . ?
P3 C58 C59 C60 -178.2(3) . . . . ?
P3 C58 C63 C62 178.9(2) . . . . ?
N1 P1 C10 C11 38.8(3) . . . . ?
N1 P1 C10 C15 -142.5(2) . . . . ?
N1 P1 C16 C17 -79.8(3) . . . . ?
N1 P1 C16 C21 96.9(2) . . . . ?
N1 C1 C2 C3 6.1(4) . . . . ?
N1 C1 C2 C4 -175.6(2) . . . . ?
N1 C1 C8 C7 174.7(2) . . . . ?
N1 C1 C8 C9 -8.3(4) . . . . ?
N2 P2 C31 C32 -68.6(2) . . . . ?
N2 P2 C31 C36 119.0(3) . . . . ?
N2 P2 C37 C38 138.87(19) . . . . ?
N2 P2 C37 C42 -45.1(3) . . . . ?
N2 C22 C23 C24 -3.6(4) . . . . ?
N2 C22 C23 C25 176.8(3) . . . . ?
N2 C22 C29 C28 -177.3(2) . . . . ?
N2 C22 C29 C30 2.4(4) . . . . ?
N3 P3 C52 C53 43.5(3) . . . . ?
N3 P3 C52 C57 -140.5(2) . . . . ?
N3 P3 C58 C59 96.0(2) . . . . ?
N3 P3 C58 C63 -83.9(3) . . . . ?
N3 C43 C44 C45 1.0(4) . . . . ?
N3 C43 C44 C46 179.6(2) . . . . ?
N3 C43 C50 C49 -178.8(2) . . . . ?
N3 C43 C50 C51 -1.0(4) . . . . ?
C1 C2 C4 C5 -0.4(4) . . . . ?
C2 C1 C8 C7 -6.7(4) . . . . ?
C2 C1 C8 C9 170.2(3) . . . . ?
C2 C4 C5 C6 175.9(3) . . . . ?
C2 C4 C5 C7 -4.0(4) . . . . ?
C3 C2 C4 C5 177.9(3) . . . . ?
C4 C5 C7 C8 3.1(4) . . . . ?
C5 C7 C8 C1 2.2(4) . . . . ?
C5 C7 C8 C9 -174.8(3) . . . . ?
C6 C5 C7 C8 -176.8(3) . . . . ?
C8 C1 C2 C3 -172.4(3) . . . . ?
C8 C1 C2 C4 5.9(4) . . . . ?
C10 P1 N1 Th1 135.70(10) . . . . ?
C10 P1 N1 C1 -50.3(2) . . . . ?
C10 P1 C16 C17 39.7(3) . . . . ?
C10 P1 C16 C21 -143.5(2) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C11 C10 C15 C14 0.3(4) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C14 C15 C10 -0.6(5) . . . . ?
C15 C10 C11 C12 0.5(4) . . . . ?
C16 P1 N1 Th1 -110.79(10) . . . . ?
C16 P1 N1 C1 63.2(2) . . . . ?
C16 P1 C10 C11 -79.5(2) . . . . ?
C16 P1 C10 C15 99.2(2) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C17 C16 C21 C20 1.8(4) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C16 -0.8(5) . . . . ?
C21 C16 C17 C18 -1.9(4) . . . . ?
C22 C23 C25 C26 1.7(5) . . . . ?
C23 C22 C29 C28 5.1(4) . . . . ?
C23 C22 C29 C30 -175.1(3) . . . . ?
C23 C25 C26 C27 -177.3(3) . . . . ?
C23 C25 C26 C28 2.6(4) . . . . ?
C24 C23 C25 C26 -178.0(3) . . . . ?
C25 C26 C28 C29 -3.1(4) . . . . ?
C26 C28 C29 C22 -0.7(4) . . . . ?
C26 C28 C29 C30 179.5(3) . . . . ?
C27 C26 C28 C29 176.8(3) . . . . ?
C29 C22 C23 C24 174.1(3) . . . . ?
C29 C22 C23 C25 -5.6(4) . . . . ?
C31 P2 N2 Th1 121.08(11) . . . . ?
C31 P2 N2 C22 -70.6(3) . . . . ?
C31 P2 C37 C38 -98.7(2) . . . . ?
C31 P2 C37 C42 77.4(2) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C32 C31 C36 C35 -0.6(5) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C34 C35 C36 C31 1.3(6) . . . . ?
C36 C31 C32 C33 -0.6(4) . . . . ?
C37 P2 N2 Th1 -122.97(10) . . . . ?
C37 P2 N2 C22 45.3(2) . . . . ?
C37 P2 C31 C32 170.0(2) . . . . ?
C37 P2 C31 C36 -2.4(3) . . . . ?
C37 C38 C39 C40 2.4(4) . . . . ?
C38 C37 C42 C41 0.4(4) . . . . ?
C38 C39 C40 C41 0.4(4) . . . . ?
C39 C40 C41 C42 -2.7(5) . . . . ?
C40 C41 C42 C37 2.3(5) . . . . ?
C42 C37 C38 C39 -2.8(4) . . . . ?
C43 C44 C46 C47 -1.5(4) . . . . ?
C44 C43 C50 C49 -2.5(4) . . . . ?
C44 C43 C50 C51 175.3(3) . . . . ?
C44 C46 C47 C48 177.3(3) . . . . ?
C44 C46 C47 C49 -1.2(4) . . . . ?
C45 C44 C46 C47 177.3(2) . . . . ?
C46 C47 C49 C50 2.1(4) . . . . ?
C47 C49 C50 C43 -0.2(4) . . . . ?
C47 C49 C50 C51 -178.2(3) . . . . ?
C48 C47 C49 C50 -176.4(3) . . . . ?
C50 C43 C44 C45 -175.3(2) . . . . ?
C50 C43 C44 C46 3.3(4) . . . . ?
C52 P3 N3 Th1 125.63(11) . . . . ?
C52 P3 N3 C43 -57.7(3) . . . . ?
C52 P3 C58 C59 -144.6(2) . . . . ?
C52 P3 C58 C63 35.6(3) . . . . ?
C52 C53 C54 C55 0.3(5) . . . . ?
C53 C52 C57 C56 1.3(5) . . . . ?
C53 C54 C55 C56 0.8(5) . . . . ?
C54 C55 C56 C57 -0.8(5) . . . . ?
C55 C56 C57 C52 -0.3(5) . . . . ?
C57 C52 C53 C54 -1.3(4) . . . . ?
C58 P3 N3 Th1 -121.81(11) . . . . ?
C58 P3 N3 C43 54.8(3) . . . . ?
C58 P3 C52 C53 -75.2(3) . . . . ?
C58 P3 C52 C57 100.8(2) . . . . ?
C58 C59 C60 C61 -0.8(6) . . . . ?
C59 C58 C63 C62 -0.9(4) . . . . ?
C59 C60 C61 C62 -0.7(6) . . . . ?
C60 C61 C62 C63 1.5(6) . . . . ?
C61 C62 C63 C58 -0.6(5) . . . . ?
C63 C58 C59 C60 1.7(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8 5 3 0.0721 -7.9961 4.9965 3.0024 -0.0447 -0.2886 -0.9613
8 -6 -2 0.0846 7.9967 -5.9952 -2.0032 0.1230 0.3620 0.9395
0 -15 4 0.0445 0.0047 -14.9876 3.9971 0.2168 0.9558 -0.0695
-8 -2 1 0.0741 -7.9955 -2.0001 1.0040 -0.2800 0.1062 -0.9031
0 6 10 0.0521 0.0027 6.0022 9.9924 0.9226 -0.2285 -0.2439
8 3 1 0.0799 7.9960 3.0007 0.9945 0.4628 -0.1398 0.8547
3 14 -5 0.0469 2.9937 13.9885 -4.9981 -0.1815 -0.8985 0.4256
-2 -6 -10 0.0656 -2.0017 -6.0027 -9.9913 -1.0100 0.2216 0.0232
5 -4 -9 0.0863 4.9950 -4.0016 -8.9961 -0.5996 0.1386 0.7691
-7 -6 5 0.0786 -6.9935 -5.9948 5.0004 0.0767 0.4034 -0.8800
0 16 1 0.0492 -0.0029 15.9900 0.9991 0.2270 -0.9496 -0.0493
7 8 -3 0.0655 6.9939 7.9947 -3.0019 0.1148 -0.4972 0.8299
1 15 5 0.0394 0.9984 14.9934 4.9956 0.6100 -0.8330 -0.0310
-1 -15 -5 0.0574 -0.9984 -14.9934 -4.9956 -0.6100 0.8330 0.0310
-1 15 -5 0.0524 -1.0046 14.9868 -4.9958 -0.3475 -0.9724 -0.0175
0 4 -11 0.0620 -0.0052 3.9906 -10.9918 -0.9221 -0.3866 0.2512
-8 3 -2 0.0669 -7.9977 2.9947 -1.9938 -0.4973 -0.2345 -0.8409
0 13 -7 0.0462 -0.0055 12.9871 -6.9948 -0.4953 -0.8752 0.1430

_olex2_date_sample_data_collection 07/05/2014
_olex2_date_sample_submission    06/05/2014
_olex2_exptl_crystal_mounting_method 'In fomblin film on micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_UCr
_database_code_depnum_ccdc_archive 'CCDC 1848240'
_audit_update_record             
;
2018-06-08 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_manchester_internal_diff_code   ASTL116A
_manchester_internal_STL_name    UMZ4
_manchester_internal_STL_number  234
_manchester_internal_coll_client 'Markus Zegke'
_manchester_internal_coll_user   'Markus Zegke'
_manchester_internal_coll_date   09/09/2016
_manchester_internal_process_date 09/09/2016
_manchester_internal_process_user 'Markus Zegke'
_manchester_internal_solution_date 12/09/2016
_manchester_internal_solution_user 'Markus Zegke'
_manchester_internal_refinement_date 12/09/2016
_manchester_internal_refinement_user 'Markus Zegke'
_manchester_internal_validation_date 12/09/2016
_manchester_internal_validation_user 'Markus Zegke'
_manchester_internal_archive_date 13/09/2016
_manchester_internal_archive_user AW
_refine_special_details          ?

_vrf_PLAT910_UCr                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min) 24 Note
RESPONSE: Missing reflections at low angle are most likely 
obscured by the beam stop.
;
_audit_creation_date             2016-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H63 Cl Cr N3 O4 P3 U'
_chemical_formula_sum            'C67 H63 Cl Cr N3 O4 P3 U'
_chemical_formula_weight         1392.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         C47H44Cl1Cr1N3O3P3U1
_chemical_oxdiff_usercomment     MZ029
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   13.7659(6)
_cell_length_b                   14.4077(5)
_cell_length_c                   16.5607(7)
_cell_angle_alpha                76.698(3)
_cell_angle_beta                 89.117(3)
_cell_angle_gamma                67.671(4)
_cell_volume                     2947.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15256
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.2600
_cell_measurement_theta_min      3.5130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
19 11 -2 0.0387
-19 -11 2 0.0387
-19 -2 2 0.0396
10 13 19 0.0476
-10 -14 -18 0.0214
-6 -18 5 0.0727
5 -1 21 0.0676
-5 1 -21 0.0322
8 20 0 0.0820
16 3 12 0.0443
12 1 -18 0.0203
-10 -4 19 0.0572
18 0 -5 0.0246
4 -16 -3 0.0584

_exptl_crystal_recrystallization_method 'from conc. C6D6'
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
18.9823 10.9789 -1.9308 -0.7841 -0.2247 -0.5884
-18.9823 -10.9789 1.9308 0.7841 0.2247 0.5884
-18.9793 -1.9946 1.9183 0.9666 0.3021 0.1371
9.9311 12.9797 18.9958 -0.0094 -0.8787 -0.4749
-9.9345 -13.9778 -17.9959 0.0020 0.8291 0.5348
-6.0129 -17.9673 4.9917 0.0089 -0.2331 0.9570
4.9274 -0.9951 20.9908 -0.0095 -0.9755 0.2513
-4.9274 0.9951 -20.9908 0.0095 0.9755 -0.2513
7.9952 19.9645 0.0064 -0.0076 0.0030 -1.0101
15.9407 2.9955 12.0461 -0.6119 -0.8043 -0.0474
12.0386 0.9942 -17.9225 -0.8303 0.4934 -0.2373
-10.0457 -3.9890 18.9337 0.6790 -0.6024 0.3957
17.9894 -0.0023 -4.9152 -0.9939 -0.1751 -0.0653
3.9981 -15.9729 -2.9560 -0.5696 -0.0990 0.7693

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46071
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.681
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.210
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  48.00   1.00   25.00    --   23.87 -57.00  90.00   95
  2  ω    -20.00  69.00   1.00   25.00    --   23.87 -99.00 -30.00   89
  3  ω      0.00  94.00   1.00   25.00    --   23.87  57.00-120.00   94
  4  ω     -9.00  96.00   1.00   25.00    --   23.87  77.00 120.00  105
  5  ω    -50.00  56.00   1.00   25.00    --   23.87 -37.00 -30.00  106
  6  ω   -102.00 -35.00   1.00   25.00    --  -22.62-178.00 120.00   67
  7  ω    -89.00  53.00   1.00   25.00    --  -22.62  19.00 -60.00  142
  8  ω      0.00  94.00   1.00   25.00    --   23.87  57.00 -30.00   94
  9  ω    -20.00  69.00   1.00   25.00    --   23.87 -99.00 120.00   89
 10  ω      0.00  94.00   1.00   25.00    --   23.87  57.00  30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0517875000
_diffrn_orient_matrix_UB_12      0.0203532000
_diffrn_orient_matrix_UB_13      0.0126707000
_diffrn_orient_matrix_UB_21      -0.0209746000
_diffrn_orient_matrix_UB_22      0.0085627000
_diffrn_orient_matrix_UB_23      -0.0411411000
_diffrn_orient_matrix_UB_31      -0.0009530000
_diffrn_orient_matrix_UB_32      -0.0502176000
_diffrn_orient_matrix_UB_33      0.0098140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9764
_reflns_number_total             11171
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.080
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         11171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+3.3512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1167
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C28(H28), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C46(H46), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C),
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.60624(2) 0.18061(2) 0.19516(2) 0.02032(8) Uani 1 1 d . . . . .
Cr1 Cr 0.91615(8) 0.07176(7) 0.31738(5) 0.0199(2) Uani 1 1 d . . . . .
Cl1 Cl 0.66197(13) 0.21777(12) 0.04324(9) 0.0304(4) Uani 1 1 d . . . . .
P1 P 0.83763(13) -0.03584(11) 0.27767(9) 0.0191(3) Uani 1 1 d . . . . .
P2 P 0.79824(12) 0.24965(12) 0.27808(9) 0.0189(3) Uani 1 1 d . . . . .
P3 P 0.42739(13) 0.16531(12) 0.11752(10) 0.0222(3) Uani 1 1 d . . . . .
O1 O 1.0014(4) 0.0960(3) 0.1463(3) 0.0320(11) Uani 1 1 d . . . . .
O2 O 1.1070(4) -0.1259(3) 0.3729(3) 0.0342(11) Uani 1 1 d . . . . .
O3 O 1.0692(4) 0.1507(3) 0.3757(3) 0.0351(11) Uani 1 1 d . . . . .
O4 O 0.8240(4) 0.0512(3) 0.4850(3) 0.0389(12) Uani 1 1 d . . . . .
N1 N 0.7047(4) 0.0140(4) 0.2510(3) 0.0228(11) Uani 1 1 d . . . . .
N2 N 0.6708(4) 0.2783(4) 0.2443(3) 0.0225(11) Uani 1 1 d . . . . .
N3 N 0.4287(4) 0.2364(4) 0.1847(3) 0.0229(11) Uani 1 1 d . . . . .
C1 C 0.6404(5) -0.0452(4) 0.2761(4) 0.0207(13) Uani 1 1 d . . . . .
C2 C 0.6052(5) -0.0562(5) 0.3564(4) 0.0233(13) Uani 1 1 d . . . . .
C3 C 0.6339(5) -0.0081(5) 0.4200(4) 0.0306(15) Uani 1 1 d . . . . .
H3A H 0.6968 -0.0589 0.4550 0.046 Uiso 1 1 calc GR . . . .
H3B H 0.5752 0.0134 0.4548 0.046 Uiso 1 1 calc GR . . . .
H3C H 0.6482 0.0523 0.3911 0.046 Uiso 1 1 calc GR . . . .
C4 C 0.5464(5) -0.1155(5) 0.3809(4) 0.0276(14) Uani 1 1 d . . . . .
H4 H 0.5231 -0.1223 0.4354 0.033 Uiso 1 1 calc R . . . .
C5 C 0.5202(5) -0.1657(5) 0.3269(4) 0.0297(15) Uani 1 1 d . . . . .
C6 C 0.4567(6) -0.2312(6) 0.3543(5) 0.0455(19) Uani 1 1 d . . . . .
H6A H 0.4944 -0.2876 0.4025 0.068 Uiso 1 1 calc GR . . . .
H6B H 0.4464 -0.2601 0.3086 0.068 Uiso 1 1 calc GR . . . .
H6C H 0.3880 -0.1883 0.3696 0.068 Uiso 1 1 calc GR . . . .
C7 C 0.5537(5) -0.1524(5) 0.2474(4) 0.0243(14) Uani 1 1 d . . . . .
H7 H 0.5357 -0.1852 0.2098 0.029 Uiso 1 1 calc R . . . .
C8 C 0.6124(5) -0.0932(4) 0.2204(4) 0.0233(14) Uani 1 1 d . . . . .
C9 C 0.6476(5) -0.0850(5) 0.1336(4) 0.0277(15) Uani 1 1 d . . . . .
H9A H 0.6343 -0.0126 0.1072 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.6084 -0.1102 0.1011 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.7232 -0.1268 0.1359 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.8612(5) -0.1611(4) 0.3518(4) 0.0229(13) Uani 1 1 d . . . . .
C11 C 0.8405(5) -0.2363(4) 0.3232(4) 0.0210(13) Uani 1 1 d . . . . .
H11 H 0.8169 -0.2225 0.2664 0.025 Uiso 1 1 calc R . . . .
C12 C 0.8537(5) -0.3298(4) 0.3759(4) 0.0225(13) Uani 1 1 d . . . . .
H12 H 0.8376 -0.3791 0.3554 0.027 Uiso 1 1 calc R . . . .
C13 C 0.8899(5) -0.3526(5) 0.4576(4) 0.0292(15) Uani 1 1 d . . . . .
H13 H 0.9003 -0.4179 0.4936 0.035 Uiso 1 1 calc R . . . .
C14 C 0.9113(5) -0.2786(5) 0.4871(4) 0.0253(14) Uani 1 1 d . . . . .
H14 H 0.9357 -0.2933 0.5438 0.030 Uiso 1 1 calc R . . . .
C15 C 0.8974(5) -0.1847(5) 0.4349(4) 0.0243(14) Uani 1 1 d . . . . .
H15 H 0.9128 -0.1352 0.4557 0.029 Uiso 1 1 calc R . . . .
C16 C 0.9048(5) -0.0871(4) 0.1908(4) 0.0223(13) Uani 1 1 d . . . . .
C17 C 0.8671(5) -0.0372(5) 0.1085(4) 0.0252(14) Uani 1 1 d . . . . .
H17 H 0.8013 0.0200 0.0966 0.030 Uiso 1 1 calc R . . . .
C18 C 0.9237(5) -0.0695(5) 0.0439(4) 0.0306(15) Uani 1 1 d . . . . .
H18 H 0.8953 -0.0356 -0.0119 0.037 Uiso 1 1 calc R . . . .
C19 C 1.0206(6) -0.1499(5) 0.0586(4) 0.0330(16) Uani 1 1 d . . . . .
H19 H 1.0595 -0.1712 0.0136 0.040 Uiso 1 1 calc R . . . .
C20 C 1.0604(5) -0.1994(5) 0.1399(4) 0.0306(15) Uani 1 1 d . . . . .
H20 H 1.1275 -0.2549 0.1510 0.037 Uiso 1 1 calc R . . . .
C21 C 1.0032(5) -0.1687(5) 0.2059(4) 0.0248(14) Uani 1 1 d . . . . .
H21 H 1.0313 -0.2037 0.2615 0.030 Uiso 1 1 calc R . . . .
C22 C 0.5800(5) 0.3642(5) 0.2568(4) 0.0243(14) Uani 1 1 d . . . . .
C23 C 0.5363(5) 0.3599(5) 0.3335(4) 0.0285(15) Uani 1 1 d . . . . .
C24 C 0.5843(6) 0.2698(6) 0.4091(4) 0.0449(19) Uani 1 1 d . . . . .
H24A H 0.6319 0.2092 0.3911 0.067 Uiso 1 1 calc GR . . . .
H24B H 0.5281 0.2536 0.4382 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.6239 0.2887 0.4467 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.4489(5) 0.4445(6) 0.3447(4) 0.0342(16) Uani 1 1 d . . . . .
H25 H 0.4197 0.4406 0.3972 0.041 Uiso 1 1 calc R . . . .
C26 C 0.4037(5) 0.5328(5) 0.2829(4) 0.0298(15) Uani 1 1 d . . . . .
C27 C 0.3090(5) 0.6230(6) 0.2968(5) 0.0401(18) Uani 1 1 d . . . . .
H27A H 0.2458 0.6074 0.2950 0.060 Uiso 1 1 calc GR . . . .
H27B H 0.3003 0.6850 0.2531 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.3193 0.6351 0.3513 0.060 Uiso 1 1 calc GR . . . .
C28 C 0.4461(5) 0.5361(5) 0.2054(4) 0.0298(15) Uani 1 1 d . . . . .
H28 H 0.4150 0.5962 0.1613 0.036 Uiso 1 1 calc R . . . .
C29 C 0.5325(5) 0.4537(5) 0.1917(4) 0.0247(14) Uani 1 1 d . . . . .
C30 C 0.5755(5) 0.4656(5) 0.1081(4) 0.0301(15) Uani 1 1 d . . . . .
H30A H 0.6433 0.4721 0.1131 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.5259 0.5278 0.0695 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.5853 0.4049 0.0867 0.045 Uiso 1 1 calc GR . . . .
C31 C 0.7832(5) 0.3312(4) 0.3530(4) 0.0205(13) Uani 1 1 d . . . . .
C32 C 0.7300(5) 0.4369(5) 0.3251(4) 0.0263(14) Uani 1 1 d . . . . .
H32 H 0.7041 0.4655 0.2683 0.032 Uiso 1 1 calc R . . . .
C33 C 0.7137(5) 0.5015(5) 0.3776(4) 0.0326(16) Uani 1 1 d . . . . .
H33 H 0.6758 0.5738 0.3572 0.039 Uiso 1 1 calc R . . . .
C34 C 0.7523(5) 0.4616(5) 0.4601(4) 0.0329(16) Uani 1 1 d . . . . .
H34 H 0.7398 0.5061 0.4968 0.039 Uiso 1 1 calc R . . . .
C35 C 0.8096(5) 0.3557(5) 0.4891(4) 0.0291(15) Uani 1 1 d . . . . .
H35 H 0.8388 0.3277 0.5451 0.035 Uiso 1 1 calc R . . . .
C36 C 0.8236(5) 0.2917(5) 0.4355(4) 0.0260(14) Uani 1 1 d . . . . .
H36 H 0.8617 0.2194 0.4555 0.031 Uiso 1 1 calc R . . . .
C37 C 0.8570(5) 0.3182(4) 0.1967(4) 0.0227(13) Uani 1 1 d . . . . .
C38 C 0.8398(5) 0.3227(5) 0.1131(4) 0.0279(15) Uani 1 1 d . . . . .
H38 H 0.7883 0.3005 0.0961 0.034 Uiso 1 1 calc R . . . .
C39 C 0.8983(6) 0.3596(5) 0.0540(4) 0.0364(17) Uani 1 1 d . . . . .
H39 H 0.8850 0.3645 -0.0033 0.044 Uiso 1 1 calc R . . . .
C40 C 0.9753(6) 0.3891(5) 0.0787(5) 0.0416(19) Uani 1 1 d . . . . .
H40 H 1.0159 0.4130 0.0386 0.050 Uiso 1 1 calc R . . . .
C41 C 0.9933(6) 0.3837(5) 0.1612(5) 0.0416(19) Uani 1 1 d . . . . .
H41 H 1.0465 0.4037 0.1782 0.050 Uiso 1 1 calc R . . . .
C42 C 0.9337(5) 0.3492(5) 0.2198(4) 0.0320(16) Uani 1 1 d . . . . .
H42 H 0.9458 0.3468 0.2767 0.038 Uiso 1 1 calc R . . . .
C43 C 0.3409(5) 0.3114(4) 0.2139(4) 0.0208(13) Uani 1 1 d . . . . .
C44 C 0.3136(5) 0.2861(5) 0.2957(4) 0.0263(14) Uani 1 1 d . . . . .
C45 C 0.3750(6) 0.1849(6) 0.3573(4) 0.046(2) Uani 1 1 d . . . . .
H45A H 0.4331 0.1420 0.3305 0.070 Uiso 1 1 calc GR . . . .
H45B H 0.3282 0.1486 0.3761 0.070 Uiso 1 1 calc GR . . . .
H45C H 0.4033 0.1986 0.4052 0.070 Uiso 1 1 calc GR . . . .
C46 C 0.2285(5) 0.3579(5) 0.3227(4) 0.0329(16) Uani 1 1 d . . . . .
H46 H 0.2096 0.3403 0.3778 0.039 Uiso 1 1 calc R . . . .
C47 C 0.1704(5) 0.4537(5) 0.2725(4) 0.0316(15) Uani 1 1 d . . . . .
C48 C 0.0750(6) 0.5285(6) 0.3028(5) 0.051(2) Uani 1 1 d . . . . .
H48A H 0.0221 0.4980 0.3149 0.076 Uiso 1 1 calc GR . . . .
H48B H 0.0451 0.5932 0.2597 0.076 Uiso 1 1 calc GR . . . .
H48C H 0.0960 0.5426 0.3535 0.076 Uiso 1 1 calc GR . . . .
C49 C 0.2023(5) 0.4794(5) 0.1942(4) 0.0268(14) Uani 1 1 d . . . . .
H49 H 0.1649 0.5465 0.1597 0.032 Uiso 1 1 calc R . . . .
C50 C 0.2869(5) 0.4109(5) 0.1639(4) 0.0245(14) Uani 1 1 d . . . . .
C51 C 0.3218(5) 0.4471(5) 0.0793(4) 0.0277(14) Uani 1 1 d . . . . .
H51A H 0.3955 0.4031 0.0760 0.042 Uiso 1 1 calc GR . . . .
H51B H 0.3148 0.5189 0.0715 0.042 Uiso 1 1 calc GR . . . .
H51C H 0.2776 0.4425 0.0358 0.042 Uiso 1 1 calc GR . . . .
C52 C 0.3557(5) 0.0808(5) 0.1503(4) 0.0274(14) Uani 1 1 d . . . . .
C53 C 0.3636(6) 0.0101(5) 0.1033(4) 0.0346(16) Uani 1 1 d . . . . .
H53 H 0.4054 0.0081 0.0571 0.041 Uiso 1 1 calc R . . . .
C54 C 0.3129(6) -0.0567(5) 0.1219(5) 0.0416(19) Uani 1 1 d . . . . .
H54 H 0.3184 -0.1035 0.0883 0.050 Uiso 1 1 calc R . . . .
C55 C 0.2541(6) -0.0551(6) 0.1893(5) 0.0435(19) Uani 1 1 d . . . . .
H55 H 0.2191 -0.1015 0.2027 0.052 Uiso 1 1 calc R . . . .
C56 C 0.2453(6) 0.0130(6) 0.2378(5) 0.047(2) Uani 1 1 d . . . . .
H56 H 0.2057 0.0123 0.2853 0.056 Uiso 1 1 calc R . . . .
C57 C 0.2945(6) 0.0834(5) 0.2174(4) 0.0370(17) Uani 1 1 d . . . . .
H57 H 0.2859 0.1326 0.2494 0.044 Uiso 1 1 calc R . . . .
C58 C 0.3497(5) 0.2438(5) 0.0191(4) 0.0264(14) Uani 1 1 d . . . . .
C59 C 0.2428(5) 0.2669(5) 0.0073(4) 0.0309(15) Uani 1 1 d . . . . .
H59 H 0.2069 0.2430 0.0515 0.037 Uiso 1 1 calc R . . . .
C60 C 0.1880(6) 0.3251(5) -0.0692(4) 0.0383(17) Uani 1 1 d . . . . .
H60 H 0.1150 0.3396 -0.0771 0.046 Uiso 1 1 calc R . . . .
C61 C 0.2378(6) 0.3615(5) -0.1328(4) 0.0387(18) Uani 1 1 d . . . . .
H61 H 0.1996 0.4020 -0.1845 0.046 Uiso 1 1 calc R . . . .
C62 C 0.3440(6) 0.3394(5) -0.1217(4) 0.0352(17) Uani 1 1 d . . . . .
H62 H 0.3788 0.3653 -0.1658 0.042 Uiso 1 1 calc R . . . .
C63 C 0.3999(6) 0.2799(5) -0.0471(4) 0.0284(15) Uani 1 1 d . . . . .
H63 H 0.4735 0.2634 -0.0407 0.034 Uiso 1 1 calc R . . . .
C64 C 0.9663(5) 0.0884(4) 0.2093(4) 0.0259(14) Uani 1 1 d . . . . .
C65 C 1.0304(6) -0.0522(5) 0.3520(4) 0.0263(14) Uani 1 1 d . . . . .
C66 C 1.0055(5) 0.1263(5) 0.3528(4) 0.0255(14) Uani 1 1 d . . . . .
C67 C 0.8585(6) 0.0583(5) 0.4209(4) 0.0299(16) Uani 1 1 d . . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Cl1 2.6149(15) . ?
U1 P3 2.8990(16) . ?
U1 N1 2.236(5) . ?
U1 N2 2.221(5) . ?
U1 N3 2.259(5) . ?
U1 C22 2.946(6) . ?
Cr1 P1 2.4017(17) . ?
Cr1 P2 2.3939(18) . ?
Cr1 C64 1.904(7) . ?
Cr1 C65 1.848(7) . ?
Cr1 C66 1.856(6) . ?
Cr1 C67 1.878(7) . ?
P1 N1 1.715(5) . ?
P1 C10 1.849(6) . ?
P1 C16 1.844(6) . ?
P2 N2 1.713(5) . ?
P2 C31 1.855(6) . ?
P2 C37 1.846(6) . ?
P3 N3 1.682(5) . ?
P3 C52 1.829(6) . ?
P3 C58 1.835(6) . ?
O1 C64 1.144(7) . ?
O2 C65 1.162(8) . ?
O3 C66 1.159(7) . ?
O4 C67 1.155(7) . ?
N1 C1 1.444(8) . ?
N2 C22 1.439(8) . ?
N3 C43 1.446(7) . ?
C1 C2 1.403(8) . ?
C1 C8 1.409(8) . ?
C2 C3 1.517(8) . ?
C2 C4 1.380(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.399(9) . ?
C5 C6 1.509(9) . ?
C5 C7 1.384(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.385(8) . ?
C8 C9 1.503(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.397(8) . ?
C10 C15 1.391(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(8) . ?
C16 C21 1.394(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(9) . ?
C22 C29 1.411(9) . ?
C23 C24 1.522(9) . ?
C23 C25 1.397(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.369(9) . ?
C26 C27 1.511(9) . ?
C26 C28 1.400(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.386(9) . ?
C29 C30 1.497(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.382(8) . ?
C31 C36 1.386(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(8) . ?
C37 C42 1.382(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.371(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.403(8) . ?
C43 C50 1.399(8) . ?
C44 C45 1.512(9) . ?
C44 C46 1.385(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.374(9) . ?
C47 C48 1.513(9) . ?
C47 C49 1.378(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.385(8) . ?
C50 C51 1.516(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.389(9) . ?
C52 C57 1.383(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.370(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.368(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.376(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.400(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(9) . ?
C58 C63 1.392(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.360(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.378(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(9) . ?
C63 H63 0.9500 . ?

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
Cl1 U1 P3 84.61(5) . . ?
Cl1 U1 C22 105.90(13) . . ?
P3 U1 C22 120.37(12) . . ?
N1 U1 Cl1 105.24(13) . . ?
N1 U1 P3 101.24(13) . . ?
N1 U1 N3 120.06(18) . . ?
N1 U1 C22 129.48(17) . . ?
N2 U1 Cl1 97.52(13) . . ?
N2 U1 P3 147.70(13) . . ?
N2 U1 N1 109.12(18) . . ?
N2 U1 N3 115.42(18) . . ?
N2 U1 C22 28.14(17) . . ?
N3 U1 Cl1 106.39(12) . . ?
N3 U1 P3 35.39(12) . . ?
N3 U1 C22 87.30(17) . . ?
P2 Cr1 P1 110.53(6) . . ?
C64 Cr1 P1 87.77(18) . . ?
C64 Cr1 P2 88.37(18) . . ?
C65 Cr1 P1 83.04(19) . . ?
C65 Cr1 P2 166.15(19) . . ?
C65 Cr1 C64 89.4(3) . . ?
C65 Cr1 C66 83.4(3) . . ?
C65 Cr1 C67 93.1(3) . . ?
C66 Cr1 P1 166.3(2) . . ?
C66 Cr1 P2 82.9(2) . . ?
C66 Cr1 C64 90.2(3) . . ?
C66 Cr1 C67 92.3(3) . . ?
C67 Cr1 P1 90.32(19) . . ?
C67 Cr1 P2 89.7(2) . . ?
C67 Cr1 C64 176.6(3) . . ?
N1 P1 Cr1 119.25(18) . . ?
N1 P1 C10 103.5(3) . . ?
N1 P1 C16 107.5(3) . . ?
C10 P1 Cr1 116.8(2) . . ?
C16 P1 Cr1 109.64(19) . . ?
C16 P1 C10 97.7(3) . . ?
N2 P2 Cr1 118.34(18) . . ?
N2 P2 C31 103.2(3) . . ?
N2 P2 C37 108.7(3) . . ?
C31 P2 Cr1 118.81(19) . . ?
C37 P2 Cr1 107.90(19) . . ?
C37 P2 C31 97.7(3) . . ?
N3 P3 U1 51.07(18) . . ?
N3 P3 C52 114.1(3) . . ?
N3 P3 C58 112.8(3) . . ?
C52 P3 U1 132.1(2) . . ?
C52 P3 C58 98.9(3) . . ?
C58 P3 U1 129.0(2) . . ?
P1 N1 U1 125.2(3) . . ?
C1 N1 U1 111.6(4) . . ?
C1 N1 P1 122.4(4) . . ?
P2 N2 U1 128.4(3) . . ?
C22 N2 U1 105.1(3) . . ?
C22 N2 P2 125.5(4) . . ?
P3 N3 U1 93.5(2) . . ?
C43 N3 U1 137.3(4) . . ?
C43 N3 P3 128.9(4) . . ?
C2 C1 N1 120.5(5) . . ?
C2 C1 C8 119.1(6) . . ?
C8 C1 N1 120.4(5) . . ?
C1 C2 C3 121.8(6) . . ?
C4 C2 C1 120.3(6) . . ?
C4 C2 C3 117.9(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 119.3 . . ?
C2 C4 C5 121.3(6) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 121.1(6) . . ?
C7 C5 C4 117.6(6) . . ?
C7 C5 C6 121.2(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 118.6 . . ?
C5 C7 C8 122.7(6) . . ?
C8 C7 H7 118.6 . . ?
C1 C8 C9 121.9(6) . . ?
C7 C8 C1 118.9(6) . . ?
C7 C8 C9 119.2(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 118.3(4) . . ?
C15 C10 P1 123.7(5) . . ?
C15 C10 C11 117.9(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(6) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(6) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(6) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(6) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.8(6) . . ?
C14 C15 H15 119.6 . . ?
C17 C16 P1 121.4(5) . . ?
C17 C16 C21 117.9(5) . . ?
C21 C16 P1 120.1(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(6) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(6) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.8(6) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(6) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.5(6) . . ?
C20 C21 H21 119.8 . . ?
N2 C22 U1 46.7(3) . . ?
C23 C22 U1 111.3(4) . . ?
C23 C22 N2 120.4(6) . . ?
C23 C22 C29 118.7(6) . . ?
C29 C22 U1 109.0(4) . . ?
C29 C22 N2 120.9(5) . . ?
C22 C23 C24 123.1(6) . . ?
C22 C23 C25 119.6(6) . . ?
C25 C23 C24 117.1(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25 118.8 . . ?
C26 C25 C23 122.4(6) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C27 121.2(6) . . ?
C25 C26 C28 118.0(6) . . ?
C28 C26 C27 120.8(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28 119.3 . . ?
C29 C28 C26 121.4(6) . . ?
C29 C28 H28 119.3 . . ?
C22 C29 C30 122.2(6) . . ?
C28 C29 C22 120.0(6) . . ?
C28 C29 C30 117.7(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P2 118.4(5) . . ?
C32 C31 C36 118.1(5) . . ?
C36 C31 P2 123.5(4) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.5(6) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(6) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(6) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.4(6) . . ?
C36 C35 H35 120.3 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.3(6) . . ?
C35 C36 H36 119.4 . . ?
C38 C37 P2 121.0(5) . . ?
C42 C37 P2 119.2(5) . . ?
C42 C37 C38 118.8(6) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(6) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(7) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(7) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(7) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 121.0(7) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 N3 119.4(5) . . ?
C50 C43 N3 121.2(5) . . ?
C50 C43 C44 119.3(6) . . ?
C43 C44 C45 123.1(6) . . ?
C46 C44 C43 118.9(6) . . ?
C46 C44 C45 117.9(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46 118.8 . . ?
C47 C46 C44 122.4(6) . . ?
C47 C46 H46 118.8 . . ?
C46 C47 C48 120.9(7) . . ?
C46 C47 C49 117.8(6) . . ?
C49 C47 C48 121.3(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49 118.8 . . ?
C47 C49 C50 122.3(6) . . ?
C50 C49 H49 118.8 . . ?
C43 C50 C51 121.6(5) . . ?
C49 C50 C43 119.0(6) . . ?
C49 C50 C51 119.3(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 P3 116.8(5) . . ?
C57 C52 P3 124.5(5) . . ?
C57 C52 C53 118.7(6) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 C52 121.8(7) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 H54 120.4 . . ?
C55 C54 C53 119.2(7) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(7) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.1(7) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 119.4(7) . . ?
C52 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C59 C58 P3 122.5(5) . . ?
C59 C58 C63 118.4(6) . . ?
C63 C58 P3 119.1(5) . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.2(6) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.7(7) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.6(6) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(7) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 H63 119.7 . . ?
C62 C63 C58 120.6(6) . . ?
C62 C63 H63 119.7 . . ?
O1 C64 Cr1 176.6(6) . . ?
O2 C65 Cr1 174.9(5) . . ?
O3 C66 Cr1 173.2(6) . . ?
O4 C67 Cr1 178.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 P3 N3 C43 174.9(6) . . . . ?
U1 P3 C52 C53 -113.2(5) . . . . ?
U1 P3 C52 C57 67.3(7) . . . . ?
U1 P3 C58 C59 -146.7(4) . . . . ?
U1 P3 C58 C63 34.6(6) . . . . ?
U1 N1 C1 C2 -89.6(5) . . . . ?
U1 N1 C1 C8 90.7(5) . . . . ?
U1 N2 C22 C23 91.5(5) . . . . ?
U1 N2 C22 C29 -87.6(5) . . . . ?
U1 N3 C43 C44 -80.3(7) . . . . ?
U1 N3 C43 C50 95.5(7) . . . . ?
U1 C22 C23 C24 55.6(7) . . . . ?
U1 C22 C23 C25 -129.4(5) . . . . ?
U1 C22 C29 C28 130.7(5) . . . . ?
U1 C22 C29 C30 -52.4(6) . . . . ?
Cr1 P1 N1 U1 28.8(3) . . . . ?
Cr1 P1 N1 C1 -139.9(4) . . . . ?
Cr1 P1 C10 C11 -164.1(4) . . . . ?
Cr1 P1 C10 C15 16.6(6) . . . . ?
Cr1 P1 C16 C17 -93.8(5) . . . . ?
Cr1 P1 C16 C21 77.1(5) . . . . ?
Cr1 P2 N2 U1 -20.1(4) . . . . ?
Cr1 P2 N2 C22 147.4(4) . . . . ?
Cr1 P2 C31 C32 168.8(4) . . . . ?
Cr1 P2 C31 C36 -10.4(6) . . . . ?
Cr1 P2 C37 C38 87.1(5) . . . . ?
Cr1 P2 C37 C42 -81.1(5) . . . . ?
P1 N1 C1 C2 80.5(6) . . . . ?
P1 N1 C1 C8 -99.2(6) . . . . ?
P1 C10 C11 C12 -178.2(5) . . . . ?
P1 C10 C15 C14 178.7(5) . . . . ?
P1 C16 C17 C18 172.9(5) . . . . ?
P1 C16 C21 C20 -171.9(5) . . . . ?
P2 N2 C22 U1 -169.9(6) . . . . ?
P2 N2 C22 C23 -78.5(7) . . . . ?
P2 N2 C22 C29 102.5(6) . . . . ?
P2 C31 C32 C33 178.4(5) . . . . ?
P2 C31 C36 C35 -179.5(5) . . . . ?
P2 C37 C38 C39 -169.4(5) . . . . ?
P2 C37 C42 C41 168.2(5) . . . . ?
P3 N3 C43 C44 107.2(6) . . . . ?
P3 N3 C43 C50 -77.0(7) . . . . ?
P3 C52 C53 C54 -179.7(5) . . . . ?
P3 C52 C57 C56 -178.4(6) . . . . ?
P3 C58 C59 C60 -178.8(5) . . . . ?
P3 C58 C63 C62 -179.7(5) . . . . ?
N1 P1 C10 C11 62.7(5) . . . . ?
N1 P1 C10 C15 -116.6(6) . . . . ?
N1 P1 C16 C17 37.3(6) . . . . ?
N1 P1 C16 C21 -151.9(5) . . . . ?
N1 C1 C2 C3 -0.7(9) . . . . ?
N1 C1 C2 C4 -178.1(5) . . . . ?
N1 C1 C8 C7 177.8(5) . . . . ?
N1 C1 C8 C9 -0.1(9) . . . . ?
N2 P2 C31 C32 -57.9(5) . . . . ?
N2 P2 C31 C36 122.9(5) . . . . ?
N2 P2 C37 C38 -42.4(6) . . . . ?
N2 P2 C37 C42 149.4(5) . . . . ?
N2 C22 C23 C24 4.3(9) . . . . ?
N2 C22 C23 C25 179.3(5) . . . . ?
N2 C22 C29 C28 -179.0(5) . . . . ?
N2 C22 C29 C30 -2.2(9) . . . . ?
N3 P3 C52 C53 -171.6(5) . . . . ?
N3 P3 C52 C57 8.9(7) . . . . ?
N3 P3 C58 C59 -89.2(6) . . . . ?
N3 P3 C58 C63 92.2(5) . . . . ?
N3 C43 C44 C45 2.8(9) . . . . ?
N3 C43 C44 C46 -179.1(6) . . . . ?
N3 C43 C50 C49 179.0(5) . . . . ?
N3 C43 C50 C51 -3.8(9) . . . . ?
C1 C2 C4 C5 0.0(9) . . . . ?
C2 C1 C8 C7 -1.9(8) . . . . ?
C2 C1 C8 C9 -179.8(5) . . . . ?
C2 C4 C5 C6 179.4(6) . . . . ?
C2 C4 C5 C7 -1.2(10) . . . . ?
C3 C2 C4 C5 -177.5(6) . . . . ?
C4 C5 C7 C8 0.9(9) . . . . ?
C5 C7 C8 C1 0.6(9) . . . . ?
C5 C7 C8 C9 178.6(6) . . . . ?
C6 C5 C7 C8 -179.7(6) . . . . ?
C8 C1 C2 C3 179.0(5) . . . . ?
C8 C1 C2 C4 1.6(9) . . . . ?
C10 P1 N1 U1 160.6(3) . . . . ?
C10 P1 N1 C1 -8.2(5) . . . . ?
C10 P1 C16 C17 144.1(5) . . . . ?
C10 P1 C16 C21 -45.1(5) . . . . ?
C10 C11 C12 C13 -1.5(9) . . . . ?
C11 C10 C15 C14 -0.6(9) . . . . ?
C11 C12 C13 C14 1.2(10) . . . . ?
C12 C13 C14 C15 -0.7(10) . . . . ?
C13 C14 C15 C10 0.4(10) . . . . ?
C15 C10 C11 C12 1.2(9) . . . . ?
C16 P1 N1 U1 -96.7(3) . . . . ?
C16 P1 N1 C1 94.6(5) . . . . ?
C16 P1 C10 C11 -47.4(5) . . . . ?
C16 P1 C10 C15 133.2(6) . . . . ?
C16 C17 C18 C19 -2.0(10) . . . . ?
C17 C16 C21 C20 -0.8(9) . . . . ?
C17 C18 C19 C20 0.8(10) . . . . ?
C18 C19 C20 C21 0.4(10) . . . . ?
C19 C20 C21 C16 -0.4(10) . . . . ?
C21 C16 C17 C18 1.9(9) . . . . ?
C22 C23 C25 C26 -0.1(10) . . . . ?
C23 C22 C29 C28 1.9(9) . . . . ?
C23 C22 C29 C30 178.8(6) . . . . ?
C23 C25 C26 C27 179.8(6) . . . . ?
C23 C25 C26 C28 1.6(10) . . . . ?
C24 C23 C25 C26 175.2(6) . . . . ?
C25 C26 C28 C29 -1.3(9) . . . . ?
C26 C28 C29 C22 -0.4(9) . . . . ?
C26 C28 C29 C30 -177.4(6) . . . . ?
C27 C26 C28 C29 -179.5(6) . . . . ?
C29 C22 C23 C24 -176.7(6) . . . . ?
C29 C22 C23 C25 -1.7(9) . . . . ?
C31 P2 N2 U1 -153.7(3) . . . . ?
C31 P2 N2 C22 13.9(5) . . . . ?
C31 P2 C37 C38 -149.2(5) . . . . ?
C31 P2 C37 C42 42.6(5) . . . . ?
C31 C32 C33 C34 1.1(10) . . . . ?
C32 C31 C36 C35 1.3(9) . . . . ?
C32 C33 C34 C35 1.3(10) . . . . ?
C33 C34 C35 C36 -2.4(10) . . . . ?
C34 C35 C36 C31 1.1(10) . . . . ?
C36 C31 C32 C33 -2.4(9) . . . . ?
C37 P2 N2 U1 103.3(3) . . . . ?
C37 P2 N2 C22 -89.1(5) . . . . ?
C37 P2 C31 C32 53.5(5) . . . . ?
C37 P2 C31 C36 -125.7(5) . . . . ?
C37 C38 C39 C40 1.9(10) . . . . ?
C38 C37 C42 C41 -0.3(9) . . . . ?
C38 C39 C40 C41 -1.1(11) . . . . ?
C39 C40 C41 C42 -0.3(11) . . . . ?
C40 C41 C42 C37 1.0(10) . . . . ?
C42 C37 C38 C39 -1.1(9) . . . . ?
C43 C44 C46 C47 -0.9(10) . . . . ?
C44 C43 C50 C49 -5.2(9) . . . . ?
C44 C43 C50 C51 172.0(5) . . . . ?
C44 C46 C47 C48 177.4(7) . . . . ?
C44 C46 C47 C49 -3.0(10) . . . . ?
C45 C44 C46 C47 177.3(6) . . . . ?
C46 C47 C49 C50 2.9(10) . . . . ?
C47 C49 C50 C43 1.2(9) . . . . ?
C47 C49 C50 C51 -176.0(6) . . . . ?
C48 C47 C49 C50 -177.5(6) . . . . ?
C50 C43 C44 C45 -173.1(6) . . . . ?
C50 C43 C44 C46 5.0(9) . . . . ?
C52 P3 N3 U1 125.7(3) . . . . ?
C52 P3 N3 C43 -59.4(6) . . . . ?
C52 P3 C58 C59 31.8(6) . . . . ?
C52 P3 C58 C63 -146.8(5) . . . . ?
C52 C53 C54 C55 -1.1(11) . . . . ?
C53 C52 C57 C56 2.1(11) . . . . ?
C53 C54 C55 C56 0.4(12) . . . . ?
C54 C55 C56 C57 1.5(12) . . . . ?
C55 C56 C57 C52 -2.8(12) . . . . ?
C57 C52 C53 C54 -0.2(10) . . . . ?
C58 P3 N3 U1 -122.5(3) . . . . ?
C58 P3 N3 C43 52.4(6) . . . . ?
C58 P3 C52 C53 68.4(6) . . . . ?
C58 P3 C52 C57 -111.1(6) . . . . ?
C58 C59 C60 C61 -1.1(10) . . . . ?
C59 C58 C63 C62 1.6(9) . . . . ?
C59 C60 C61 C62 0.9(10) . . . . ?
C60 C61 C62 C63 0.6(10) . . . . ?
C61 C62 C63 C58 -1.9(10) . . . . ?
C63 C58 C59 C60 -0.1(9) . . . . ?

_olex2_date_sample_data_collection 2016-09-09
_olex2_date_sample_submission    2016-09-09
_olex2_exptl_crystal_mounting_method 'on MM loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.575
_oxdiff_exptl_absorpt_empirical_full_min 0.558
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
