# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1899191'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-02-25 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;
_audit_creation_date             2018-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H98 Cl2 O2 P2 Th, C3 H3'
_chemical_formula_sum            'C73 H101 Cl2 O2 P2 Th'
_chemical_formula_weight         1375.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1Cl1P1Th1
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'
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                   11.5508(2)
_cell_length_b                   13.8153(3)
_cell_length_c                   21.1736(4)
_cell_angle_alpha                85.745(2)
_cell_angle_beta                 83.053(2)
_cell_angle_gamma                84.314(2)
_cell_volume                     3330.90(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18254
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.0010
_cell_measurement_theta_min      3.7220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1418
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24342
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.138
_diffrn_reflns_theta_min         3.737
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  27.00   1.00    1.00    --  -41.49  57.00-150.00   96
  2  ω   -115.00 -19.00   1.00    1.00    --  -41.49 -57.00  60.00   96
  3  ω    -31.00  64.00   1.00    1.00    --   41.49 -37.00 -90.00   95
  4  ω     54.00  91.00   1.00    1.00    --   41.49-125.00   0.00   37
  5  ω     38.00  72.00   1.00    1.00    --   41.49-125.00  90.00   34
  6  ω     37.00  67.00   1.00    1.00    --  104.69-125.00-120.00   30
  7  ω     52.00 125.00   1.00    1.00    --  104.69  15.00 -90.00   73
  8  ω    106.00 173.00   1.00    1.00    --  104.69 125.00  30.00   67
  9  ω     37.00  63.00   1.00    1.00    --  104.69 -61.00 -90.00   26
 10  ω     84.00 109.00   1.00    1.00    --  104.69 -94.00 -30.00   25
 11  ω     81.00 128.00   1.00    1.00    --  104.69 -61.00 -90.00   47
 12  ω     79.00 152.00   1.00    1.00    --  104.69  45.00 150.00   73
 13  ω     35.00 109.00   1.00    1.00    --  104.69 -94.00  60.00   74
 14  ω     70.00 114.00   1.00    1.00    --  104.69-125.00-120.00   44
 15  ω     80.00 177.00   1.00    1.00    --  104.69  45.00  90.00   97
 16  ω     45.00  79.00   1.00    1.00    --  104.69-125.00 -90.00   34
 17  ω     40.00 126.00   1.00    1.00    --  104.69 -30.00 -90.00   86
 18  ω     60.00 118.00   1.00    1.00    --  104.69-125.00   0.00   58
 19  ω     40.00 133.00   1.00    1.00    --  104.69 -61.00  60.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0320889000
_diffrn_orient_matrix_UB_12      0.1061078000
_diffrn_orient_matrix_UB_13      -0.0098355000
_diffrn_orient_matrix_UB_21      -0.0877409000
_diffrn_orient_matrix_UB_22      0.0274748000
_diffrn_orient_matrix_UB_23      0.0580432000
_diffrn_orient_matrix_UB_31      0.0973392000
_diffrn_orient_matrix_UB_32      -0.0243794000
_diffrn_orient_matrix_UB_33      0.0439093000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                12309
_reflns_number_total             12761
_reflns_odcompleteness_completeness 99.95
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    ?
_refine_diff_density_max         1.385
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         12761
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.025
_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)+(0.0303P)²+2.6753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0661
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C27(H27), C40(H40), C43(H43), C46(H46), C55(H55), C58(H58), C61(H61), C64(H64)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C29(H29), C30(H30),
 C32(H32), C33(H33), C36(H36), C38(H38), C51(H51), C53(H53), C66(H66), C67(H67),
  C69(H69), C70(H70), C71(H71), C72(H72), C73(H73)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.1073(3) 0.3612(2) 0.27120(14) 0.0141(6) Uani 1 1 d . . . . .
C2 C 0.0953(2) 0.4091(2) 0.21048(14) 0.0139(6) Uani 1 1 d . . . . .
H2 H 0.0560 0.4702 0.2030 0.017 Uiso 1 1 calc R . . . .
C3 C 0.1532(3) 0.3484(2) 0.16301(14) 0.0156(6) Uani 1 1 d . . . . .
C4 C 0.2027(3) 0.2644(2) 0.19487(15) 0.0170(6) Uani 1 1 d . . . . .
H4 H 0.2457 0.2120 0.1754 0.020 Uiso 1 1 calc R . . . .
C5 C 0.1766(3) 0.2727(2) 0.26131(15) 0.0156(6) Uani 1 1 d . . . . .
H5 H 0.2009 0.2276 0.2930 0.019 Uiso 1 1 calc R . . . .
C6 C 0.0366(3) 0.3904(2) 0.33413(14) 0.0161(6) Uani 1 1 d . . . . .
C7 C 0.1096(3) 0.3711(3) 0.39039(15) 0.0253(7) Uani 1 1 d . . . . .
H7A H 0.1367 0.3031 0.3941 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.0622 0.3887 0.4290 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.1756 0.4092 0.3833 0.038 Uiso 1 1 calc GR . . . .
C8 C -0.0081(3) 0.4982(2) 0.33063(16) 0.0243(7) Uani 1 1 d . . . . .
H8A H 0.0570 0.5370 0.3207 0.037 Uiso 1 1 calc GR . . . .
H8B H -0.0499 0.5148 0.3710 0.037 Uiso 1 1 calc GR . . . .
H8C H -0.0597 0.5106 0.2980 0.037 Uiso 1 1 calc GR . . . .
C9 C -0.0693(3) 0.3302(3) 0.34634(17) 0.0286(8) Uani 1 1 d . . . . .
H9A H -0.1155 0.3420 0.3113 0.043 Uiso 1 1 calc GR . . . .
H9B H -0.1161 0.3485 0.3850 0.043 Uiso 1 1 calc GR . . . .
H9C H -0.0427 0.2622 0.3504 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.1520(3) 0.3640(2) 0.09093(14) 0.0188(6) Uani 1 1 d . . . . .
C11 C 0.0852(4) 0.4594(3) 0.07327(18) 0.0375(9) Uani 1 1 d . . . . .
H11A H 0.0073 0.4616 0.0952 0.056 Uiso 1 1 calc GR . . . .
H11B H 0.0814 0.4653 0.0281 0.056 Uiso 1 1 calc GR . . . .
H11C H 0.1244 0.5122 0.0852 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.0910(4) 0.2797(3) 0.06904(18) 0.0352(9) Uani 1 1 d . . . . .
H12A H 0.1338 0.2187 0.0796 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.0887 0.2875 0.0238 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.0126 0.2805 0.0902 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.2756(3) 0.3603(3) 0.05715(17) 0.0343(9) Uani 1 1 d . . . . .
H13A H 0.3140 0.4136 0.0689 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.2729 0.3651 0.0119 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.3181 0.2998 0.0692 0.051 Uiso 1 1 calc GR . . . .
C14 C 0.5731(3) 0.3496(2) 0.17171(14) 0.0152(6) Uani 1 1 d . . . . .
C15 C 0.5822(3) 0.3489(2) 0.23795(14) 0.0158(6) Uani 1 1 d . . . . .
H15 H 0.6206 0.3928 0.2572 0.019 Uiso 1 1 calc R . . . .
C16 C 0.5235(3) 0.2706(2) 0.27050(14) 0.0138(6) Uani 1 1 d . . . . .
C17 C 0.4749(3) 0.2254(2) 0.22386(14) 0.0146(6) Uani 1 1 d . . . . .
H17 H 0.4304 0.1723 0.2315 0.018 Uiso 1 1 calc R . . . .
C18 C 0.5044(2) 0.2732(2) 0.16347(14) 0.0154(6) Uani 1 1 d . . . . .
H18 H 0.4824 0.2572 0.1250 0.018 Uiso 1 1 calc R . . . .
C19 C 0.6428(3) 0.4080(2) 0.11896(15) 0.0189(6) Uani 1 1 d . . . . .
C20 C 0.5703(3) 0.4416(3) 0.06429(15) 0.0238(7) Uani 1 1 d . . . . .
H20A H 0.5406 0.3862 0.0491 0.036 Uiso 1 1 calc GR . . . .
H20B H 0.6186 0.4728 0.0303 0.036 Uiso 1 1 calc GR . . . .
H20C H 0.5060 0.4868 0.0792 0.036 Uiso 1 1 calc GR . . . .
C21 C 0.7502(3) 0.3411(3) 0.09386(17) 0.0323(8) Uani 1 1 d . . . . .
H21A H 0.7972 0.3216 0.1278 0.048 Uiso 1 1 calc GR . . . .
H21B H 0.7957 0.3755 0.0601 0.048 Uiso 1 1 calc GR . . . .
H21C H 0.7247 0.2844 0.0780 0.048 Uiso 1 1 calc GR . . . .
C22 C 0.6856(3) 0.4964(3) 0.14517(17) 0.0310(8) Uani 1 1 d . . . . .
H22A H 0.6199 0.5353 0.1653 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.7247 0.5346 0.1109 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.7390 0.4748 0.1758 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.5219(3) 0.2374(2) 0.34100(14) 0.0145(6) Uani 1 1 d . . . . .
C24 C 0.5300(3) 0.1256(2) 0.34877(16) 0.0232(7) Uani 1 1 d . . . . .
H24A H 0.4617 0.1029 0.3352 0.035 Uiso 1 1 calc GR . . . .
H24B H 0.5349 0.1049 0.3927 0.035 Uiso 1 1 calc GR . . . .
H24C H 0.5986 0.0992 0.3232 0.035 Uiso 1 1 calc GR . . . .
C25 C 0.6263(3) 0.2718(2) 0.36851(15) 0.0186(6) Uani 1 1 d . . . . .
H25A H 0.6977 0.2482 0.3441 0.028 Uiso 1 1 calc GR . . . .
H25B H 0.6266 0.2469 0.4121 0.028 Uiso 1 1 calc GR . . . .
H25C H 0.6200 0.3417 0.3666 0.028 Uiso 1 1 calc GR . . . .
C26 C 0.4084(3) 0.2771(2) 0.37955(15) 0.0209(7) Uani 1 1 d . . . . .
H26A H 0.4043 0.3470 0.3777 0.031 Uiso 1 1 calc GR . . . .
H26B H 0.4075 0.2520 0.4231 0.031 Uiso 1 1 calc GR . . . .
H26C H 0.3424 0.2571 0.3620 0.031 Uiso 1 1 calc GR . . . .
C27 C 0.2726(3) 0.6429(2) 0.15408(13) 0.0129(6) Uani 1 1 d . . . . .
H27 H 0.2111 0.6350 0.1273 0.016 Uiso 1 1 calc R . . . .
C28 C 0.3561(3) 0.7065(2) 0.11435(14) 0.0157(6) Uani 1 1 d . . . . .
C29 C 0.3228(3) 0.7569(2) 0.05881(15) 0.0228(7) Uani 1 1 d . . . . .
H29 H 0.2484 0.7519 0.0474 0.027 Uiso 1 1 calc R . . . .
C30 C 0.3988(4) 0.8142(3) 0.02038(16) 0.0295(8) Uani 1 1 d . . . . .
H30 H 0.3755 0.8475 -0.0164 0.035 Uiso 1 1 calc R . . . .
C31 C 0.5081(3) 0.8212(3) 0.03712(17) 0.0296(8) Uani 1 1 d . . . . .
C32 C 0.5450(3) 0.7717(3) 0.09155(17) 0.0288(8) Uani 1 1 d . . . . .
H32 H 0.6198 0.7767 0.1023 0.035 Uiso 1 1 calc R . . . .
C33 C 0.4684(3) 0.7145(2) 0.12985(16) 0.0228(7) Uani 1 1 d . . . . .
H33 H 0.4925 0.6810 0.1664 0.027 Uiso 1 1 calc R . . . .
C34 C 0.1082(3) 0.8037(2) 0.21019(13) 0.0135(6) Uani 1 1 d . . . . .
C35 C 0.1429(3) 0.8995(2) 0.20835(14) 0.0163(6) Uani 1 1 d . . . . .
C36 C 0.0621(3) 0.9789(2) 0.19648(16) 0.0230(7) Uani 1 1 d . . . . .
H36 H 0.0867 1.0412 0.1946 0.028 Uiso 1 1 calc R . . . .
C37 C -0.0531(3) 0.9695(2) 0.18735(18) 0.0263(7) Uani 1 1 d . . . . .
C38 C -0.0861(3) 0.8753(2) 0.18834(17) 0.0237(7) Uani 1 1 d . . . . .
H38 H -0.1627 0.8668 0.1822 0.028 Uiso 1 1 calc R . . . .
C39 C -0.0084(3) 0.7926(2) 0.19822(15) 0.0184(6) Uani 1 1 d . . . . .
C40 C 0.2643(3) 0.9248(2) 0.21780(14) 0.0164(6) Uani 1 1 d . . . . .
H40 H 0.3109 0.8645 0.2298 0.020 Uiso 1 1 calc R . . . .
C41 C 0.2590(3) 0.9946(2) 0.27130(15) 0.0190(6) Uani 1 1 d . . . . .
H41A H 0.2182 1.0558 0.2591 0.028 Uiso 1 1 calc GR . . . .
H41B H 0.3370 1.0047 0.2788 0.028 Uiso 1 1 calc GR . . . .
H41C H 0.2182 0.9668 0.3096 0.028 Uiso 1 1 calc GR . . . .
C42 C 0.3259(3) 0.9707(2) 0.15606(15) 0.0204(6) Uani 1 1 d . . . . .
H42A H 0.3316 0.9261 0.1229 0.031 Uiso 1 1 calc GR . . . .
H42B H 0.4029 0.9847 0.1630 0.031 Uiso 1 1 calc GR . . . .
H42C H 0.2815 1.0301 0.1436 0.031 Uiso 1 1 calc GR . . . .
C43 C -0.1343(3) 1.0614(3) 0.1752(2) 0.0322(8) Uani 1 1 d . . . . .
H43 H -0.0941 1.0990 0.1395 0.039 Uiso 1 1 calc R . . . .
C44 C -0.1468(5) 1.1245(4) 0.2326(2) 0.0557(14) Uani 1 1 d . . . . .
H44A H -0.1811 1.0889 0.2697 0.084 Uiso 1 1 calc GR . . . .
H44B H -0.1960 1.1830 0.2242 0.084 Uiso 1 1 calc GR . . . .
H44C H -0.0709 1.1411 0.2399 0.084 Uiso 1 1 calc GR . . . .
C45 C -0.2498(4) 1.0442(3) 0.1555(2) 0.0437(10) Uani 1 1 d . . . . .
H45A H -0.2376 1.0087 0.1176 0.065 Uiso 1 1 calc GR . . . .
H45B H -0.2935 1.1057 0.1471 0.065 Uiso 1 1 calc GR . . . .
H45C H -0.2925 1.0072 0.1890 0.065 Uiso 1 1 calc GR . . . .
C46 C -0.0548(3) 0.6946(2) 0.19169(15) 0.0180(6) Uani 1 1 d . . . . .
H46 H 0.0052 0.6429 0.2028 0.022 Uiso 1 1 calc R . . . .
C47 C -0.0758(3) 0.6851(2) 0.12221(16) 0.0228(7) Uani 1 1 d . . . . .
H47A H -0.1356 0.7343 0.1106 0.034 Uiso 1 1 calc GR . . . .
H47B H -0.1005 0.6218 0.1179 0.034 Uiso 1 1 calc GR . . . .
H47C H -0.0046 0.6934 0.0947 0.034 Uiso 1 1 calc GR . . . .
C48 C -0.1672(3) 0.6798(3) 0.23632(17) 0.0254(7) Uani 1 1 d . . . . .
H48A H -0.1541 0.6884 0.2794 0.038 Uiso 1 1 calc GR . . . .
H48B H -0.1890 0.6151 0.2334 0.038 Uiso 1 1 calc GR . . . .
H48C H -0.2290 0.7266 0.2241 0.038 Uiso 1 1 calc GR . . . .
C49 C 0.3102(2) 0.7839(2) 0.35207(13) 0.0121(5) Uani 1 1 d . . . . .
C50 C 0.4066(3) 0.8315(2) 0.36666(14) 0.0141(6) Uani 1 1 d . . . . .
C51 C 0.3876(3) 0.8975(2) 0.41451(14) 0.0168(6) Uani 1 1 d . . . . .
H51 H 0.4503 0.9295 0.4235 0.020 Uiso 1 1 calc R . . . .
C52 C 0.2788(3) 0.9173(2) 0.44928(15) 0.0179(6) Uani 1 1 d . . . . .
C53 C 0.1876(3) 0.8667(2) 0.43672(14) 0.0166(6) Uani 1 1 d . . . . .
H53 H 0.1151 0.8775 0.4606 0.020 Uiso 1 1 calc R . . . .
C54 C 0.2006(3) 0.7999(2) 0.38932(14) 0.0133(6) Uani 1 1 d . . . . .
C55 C 0.5312(3) 0.8123(2) 0.33348(15) 0.0175(6) Uani 1 1 d . . . . .
H55 H 0.5418 0.7435 0.3237 0.021 Uiso 1 1 calc R . . . .
C56 C 0.6257(3) 0.8285(3) 0.37597(17) 0.0249(7) Uani 1 1 d . . . . .
H56A H 0.6296 0.8971 0.3787 0.037 Uiso 1 1 calc GR . . . .
H56B H 0.7003 0.7997 0.3579 0.037 Uiso 1 1 calc GR . . . .
H56C H 0.6064 0.7988 0.4179 0.037 Uiso 1 1 calc GR . . . .
C57 C 0.5523(3) 0.8726(2) 0.27048(16) 0.0226(7) Uani 1 1 d . . . . .
H57A H 0.5005 0.8561 0.2416 0.034 Uiso 1 1 calc GR . . . .
H57B H 0.6320 0.8591 0.2523 0.034 Uiso 1 1 calc GR . . . .
H57C H 0.5376 0.9407 0.2780 0.034 Uiso 1 1 calc GR . . . .
C58 C 0.2623(3) 0.9930(2) 0.49877(16) 0.0221(7) Uani 1 1 d . . . . .
H58 H 0.3401 1.0046 0.5090 0.027 Uiso 1 1 calc R . . . .
C59 C 0.1912(3) 0.9607(2) 0.56057(15) 0.0250(7) Uani 1 1 d . . . . .
H59A H 0.1113 0.9575 0.5531 0.038 Uiso 1 1 calc GR . . . .
H59B H 0.1941 1.0067 0.5920 0.038 Uiso 1 1 calc GR . . . .
H59C H 0.2232 0.8976 0.5755 0.038 Uiso 1 1 calc GR . . . .
C60 C 0.2066(4) 1.0892(3) 0.47042(18) 0.0339(9) Uani 1 1 d . . . . .
H60A H 0.2530 1.1087 0.4317 0.051 Uiso 1 1 calc GR . . . .
H60B H 0.2029 1.1386 0.5004 0.051 Uiso 1 1 calc GR . . . .
H60C H 0.1289 1.0806 0.4614 0.051 Uiso 1 1 calc GR . . . .
C61 C 0.0939(3) 0.7464(2) 0.38371(14) 0.0163(6) Uani 1 1 d . . . . .
H61 H 0.1136 0.7029 0.3487 0.020 Uiso 1 1 calc R . . . .
C62 C 0.0602(3) 0.6839(2) 0.44481(15) 0.0223(7) Uani 1 1 d . . . . .
H62A H 0.1247 0.6370 0.4530 0.034 Uiso 1 1 calc GR . . . .
H62B H -0.0068 0.6505 0.4397 0.034 Uiso 1 1 calc GR . . . .
H62C H 0.0418 0.7249 0.4800 0.034 Uiso 1 1 calc GR . . . .
C63 C -0.0117(3) 0.8171(3) 0.36822(16) 0.0231(7) Uani 1 1 d . . . . .
H63A H -0.0358 0.8578 0.4032 0.035 Uiso 1 1 calc GR . . . .
H63B H -0.0753 0.7807 0.3614 0.035 Uiso 1 1 calc GR . . . .
H63C H 0.0099 0.8571 0.3304 0.035 Uiso 1 1 calc GR . . . .
C64 C 0.3321(2) 0.5786(2) 0.34111(13) 0.0111(5) Uani 1 1 d . . . . .
H64 H 0.2586 0.5823 0.3696 0.013 Uiso 1 1 calc R . . . .
C65 C 0.4356(3) 0.5740(2) 0.37905(13) 0.0132(6) Uani 1 1 d . . . . .
C66 C 0.5475(3) 0.5465(2) 0.35039(14) 0.0155(6) Uani 1 1 d . . . . .
H66 H 0.5569 0.5262 0.3090 0.019 Uiso 1 1 calc R . . . .
C67 C 0.6455(3) 0.5486(2) 0.38206(14) 0.0166(6) Uani 1 1 d . . . . .
H67 H 0.7199 0.5292 0.3627 0.020 Uiso 1 1 calc R . . . .
C68 C 0.6295(3) 0.5803(2) 0.44306(15) 0.0196(6) Uani 1 1 d . . . . .
C69 C 0.5200(3) 0.6087(3) 0.47305(15) 0.0219(7) Uani 1 1 d . . . . .
H69 H 0.5114 0.6295 0.5143 0.026 Uiso 1 1 calc R . . . .
C70 C 0.4227(3) 0.6057(2) 0.44075(14) 0.0181(6) Uani 1 1 d . . . . .
H70 H 0.3484 0.6251 0.4604 0.022 Uiso 1 1 calc R . . . .
Cl1 Cl 0.60461(10) 0.89266(8) -0.01105(5) 0.0500(3) Uani 1 1 d . . . . .
Cl2 Cl 0.75202(7) 0.58359(7) 0.48388(4) 0.02968(18) Uani 1 1 d . . . . .
O1 O 0.32445(18) 0.54826(14) 0.16749(9) 0.0145(4) Uani 1 1 d . . . . .
O2 O 0.33855(17) 0.49948(14) 0.30249(9) 0.0127(4) Uani 1 1 d . . . . .
P1 P 0.19244(6) 0.68639(5) 0.23304(3) 0.01117(13) Uani 1 1 d . . . . .
P2 P 0.34435(6) 0.69645(5) 0.28835(3) 0.01093(13) Uani 1 1 d . . . . .
Th1 Th 0.33869(2) 0.41055(2) 0.22405(2) 0.00992(4) Uani 1 1 d . . . . .
C71 C -0.0731(4) 0.9282(3) 0.0174(2) 0.0477(11) Uani 1 1 d . . . . .
H71 H -0.1229 0.8794 0.0293 0.057 Uiso 1 1 calc R . . . .
C72 C 0.0373(4) 0.9196(4) 0.0359(2) 0.0515(12) Uani 1 1 d . . . . .
H72 H 0.0624 0.8646 0.0604 0.062 Uiso 1 1 calc R . . . .
C73 C 0.1096(4) 0.9897(4) 0.0190(2) 0.0473(11) Uani 1 1 d . . . . .
H73 H 0.1844 0.9831 0.0318 0.057 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
C1 C2 1.418(4) . ?
C1 C5 1.408(4) . ?
C1 C6 1.535(4) . ?
C1 Th1 2.867(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.419(4) . ?
C2 Th1 2.863(3) . ?
C3 C4 1.405(4) . ?
C3 C10 1.527(4) . ?
C3 Th1 2.863(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.413(4) . ?
C4 Th1 2.823(3) . ?
C5 H5 0.9300 . ?
C5 Th1 2.808(3) . ?
C6 C7 1.534(4) . ?
C6 C8 1.526(4) . ?
C6 C9 1.533(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.506(5) . ?
C10 C12 1.546(5) . ?
C10 C13 1.515(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.418(4) . ?
C14 C18 1.414(4) . ?
C14 C19 1.525(4) . ?
C14 Th1 2.868(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.423(4) . ?
C15 Th1 2.900(3) . ?
C16 C17 1.405(4) . ?
C16 C23 1.527(4) . ?
C16 Th1 2.945(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.415(4) . ?
C17 Th1 2.868(3) . ?
C18 H18 0.9300 . ?
C18 Th1 2.821(3) . ?
C19 C20 1.528(4) . ?
C19 C21 1.537(5) . ?
C19 C22 1.526(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.535(4) . ?
C23 C25 1.531(4) . ?
C23 C26 1.533(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.508(4) . ?
C27 O1 1.407(3) . ?
C27 P1 1.918(3) . ?
C28 C29 1.396(4) . ?
C28 C33 1.392(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.365(6) . ?
C31 C32 1.386(5) . ?
C31 Cl1 1.747(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.418(4) . ?
C34 C39 1.425(4) . ?
C34 P1 1.868(3) . ?
C35 C36 1.397(4) . ?
C35 C40 1.518(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.387(5) . ?
C37 C38 1.390(5) . ?
C37 C43 1.527(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.400(5) . ?
C39 C46 1.527(4) . ?
C40 H40 0.9800 . ?
C40 C41 1.532(4) . ?
C40 C42 1.535(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9800 . ?
C43 C44 1.532(6) . ?
C43 C45 1.491(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C47 1.537(4) . ?
C46 C48 1.532(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.423(4) . ?
C49 C54 1.415(4) . ?
C49 P2 1.858(3) . ?
C50 C51 1.397(4) . ?
C50 C55 1.530(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.391(4) . ?
C52 C53 1.382(4) . ?
C52 C58 1.518(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.399(4) . ?
C54 C61 1.520(4) . ?
C55 H55 0.9800 . ?
C55 C56 1.539(4) . ?
C55 C57 1.527(4) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58 0.9800 . ?
C58 C59 1.520(5) . ?
C58 C60 1.532(5) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9800 . ?
C61 C62 1.533(4) . ?
C61 C63 1.537(4) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64 0.9800 . ?
C64 C65 1.513(4) . ?
C64 O2 1.404(3) . ?
C64 P2 1.912(3) . ?
C65 C66 1.389(4) . ?
C65 C70 1.395(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.388(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.380(4) . ?
C68 C69 1.379(5) . ?
C68 Cl2 1.751(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.390(4) . ?
C70 H70 0.9300 . ?
O1 Th1 2.1746(19) . ?
O2 Th1 2.1376(19) . ?
P1 P2 2.2449(9) . ?
C71 H71 0.9300 . ?
C71 C72 1.370(7) . ?
C71 C73 1.384(7) 2_575 ?
C72 H72 0.9300 . ?
C72 C73 1.342(7) . ?
C73 C71 1.384(7) 2_575 ?
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
C2 C1 C6 125.4(3) . . ?
C2 C1 Th1 75.49(16) . . ?
C5 C1 C2 107.4(3) . . ?
C5 C1 C6 126.1(3) . . ?
C5 C1 Th1 73.29(17) . . ?
C6 C1 Th1 126.49(18) . . ?
C1 C2 H2 125.7 . . ?
C1 C2 C3 108.6(3) . . ?
C1 C2 Th1 75.87(16) . . ?
C3 C2 H2 125.7 . . ?
C3 C2 Th1 75.66(16) . . ?
Th1 C2 H2 114.9 . . ?
C2 C3 C10 127.4(3) . . ?
C2 C3 Th1 75.65(16) . . ?
C4 C3 C2 107.0(3) . . ?
C4 C3 C10 125.2(3) . . ?
C4 C3 Th1 74.14(16) . . ?
C10 C3 Th1 120.96(19) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 C5 108.9(3) . . ?
C3 C4 Th1 77.26(16) . . ?
C5 C4 H4 125.6 . . ?
C5 C4 Th1 74.86(16) . . ?
Th1 C4 H4 114.5 . . ?
C1 C5 C4 108.0(3) . . ?
C1 C5 H5 126.0 . . ?
C1 C5 Th1 78.00(16) . . ?
C4 C5 H5 126.0 . . ?
C4 C5 Th1 76.07(16) . . ?
Th1 C5 H5 112.4 . . ?
C7 C6 C1 111.8(3) . . ?
C8 C6 C1 111.3(2) . . ?
C8 C6 C7 108.2(3) . . ?
C8 C6 C9 108.3(3) . . ?
C9 C6 C1 108.0(2) . . ?
C9 C6 C7 109.0(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C12 107.5(3) . . ?
C11 C10 C3 111.3(3) . . ?
C11 C10 C12 109.1(3) . . ?
C11 C10 C13 109.9(3) . . ?
C13 C10 C3 110.8(3) . . ?
C13 C10 C12 108.2(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 126.1(3) . . ?
C15 C14 Th1 77.01(17) . . ?
C18 C14 C15 106.7(3) . . ?
C18 C14 C19 126.3(3) . . ?
C18 C14 Th1 73.75(17) . . ?
C19 C14 Th1 123.57(19) . . ?
C14 C15 H15 125.2 . . ?
C14 C15 C16 109.6(3) . . ?
C14 C15 Th1 74.52(16) . . ?
C16 C15 H15 125.2 . . ?
C16 C15 Th1 77.65(16) . . ?
Th1 C15 H15 114.6 . . ?
C15 C16 C23 126.9(3) . . ?
C15 C16 Th1 74.17(16) . . ?
C17 C16 C15 106.2(3) . . ?
C17 C16 C23 126.8(3) . . ?
C17 C16 Th1 72.98(16) . . ?
C23 C16 Th1 121.61(19) . . ?
C16 C17 H17 125.3 . . ?
C16 C17 C18 109.3(3) . . ?
C16 C17 Th1 79.07(17) . . ?
C18 C17 H17 125.3 . . ?
C18 C17 Th1 73.77(16) . . ?
Th1 C17 H17 113.9 . . ?
C14 C18 C17 108.2(3) . . ?
C14 C18 H18 125.9 . . ?
C14 C18 Th1 77.48(17) . . ?
C17 C18 H18 125.9 . . ?
C17 C18 Th1 77.44(17) . . ?
Th1 C18 H18 111.7 . . ?
C14 C19 C20 111.5(3) . . ?
C14 C19 C21 107.3(3) . . ?
C14 C19 C22 110.6(3) . . ?
C20 C19 C21 109.3(3) . . ?
C22 C19 C20 109.5(3) . . ?
C22 C19 C21 108.4(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C24 109.7(2) . . ?
C16 C23 C25 110.6(2) . . ?
C16 C23 C26 111.2(2) . . ?
C25 C23 C24 108.2(2) . . ?
C25 C23 C26 108.9(3) . . ?
C26 C23 C24 108.2(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 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27 105.7 . . ?
C28 C27 P1 119.7(2) . . ?
O1 C27 H27 105.7 . . ?
O1 C27 C28 112.5(2) . . ?
O1 C27 P1 106.59(18) . . ?
P1 C27 H27 105.7 . . ?
C29 C28 C27 119.7(3) . . ?
C33 C28 C27 122.1(3) . . ?
C33 C28 C29 118.1(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 121.3(3) . . ?
C30 C31 Cl1 119.8(3) . . ?
C32 C31 Cl1 118.9(3) . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 118.9(3) . . ?
C33 C32 H32 120.5 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 121.1(3) . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C39 117.9(3) . . ?
C35 C34 P1 128.2(2) . . ?
C39 C34 P1 113.6(2) . . ?
C34 C35 C40 125.1(3) . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 C40 115.5(3) . . ?
C35 C36 H36 118.3 . . ?
C37 C36 C35 123.4(3) . . ?
C37 C36 H36 118.3 . . ?
C36 C37 C38 116.9(3) . . ?
C36 C37 C43 118.9(3) . . ?
C38 C37 C43 124.2(3) . . ?
C37 C38 H38 118.7 . . ?
C37 C38 C39 122.5(3) . . ?
C39 C38 H38 118.7 . . ?
C34 C39 C46 124.1(3) . . ?
C38 C39 C34 119.8(3) . . ?
C38 C39 C46 116.1(3) . . ?
C35 C40 H40 108.3 . . ?
C35 C40 C41 111.2(3) . . ?
C35 C40 C42 111.1(2) . . ?
C41 C40 H40 108.3 . . ?
C41 C40 C42 109.4(2) . . ?
C42 C40 H40 108.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43 106.3 . . ?
C37 C43 C44 109.9(3) . . ?
C44 C43 H43 106.3 . . ?
C45 C43 C37 115.1(3) . . ?
C45 C43 H43 106.3 . . ?
C45 C43 C44 112.4(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C46 H46 108.1 . . ?
C39 C46 C47 109.9(3) . . ?
C39 C46 C48 112.5(3) . . ?
C47 C46 H46 108.1 . . ?
C48 C46 H46 108.1 . . ?
C48 C46 C47 110.1(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 P2 115.5(2) . . ?
C54 C49 C50 119.0(3) . . ?
C54 C49 P2 125.3(2) . . ?
C49 C50 C55 123.3(3) . . ?
C51 C50 C49 118.7(3) . . ?
C51 C50 C55 118.0(3) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 C50 122.6(3) . . ?
C52 C51 H51 118.7 . . ?
C51 C52 C58 120.3(3) . . ?
C53 C52 C51 117.9(3) . . ?
C53 C52 C58 121.9(3) . . ?
C52 C53 H53 118.8 . . ?
C52 C53 C54 122.3(3) . . ?
C54 C53 H53 118.8 . . ?
C49 C54 C61 124.7(3) . . ?
C53 C54 C49 119.3(3) . . ?
C53 C54 C61 115.9(3) . . ?
C50 C55 H55 107.2 . . ?
C50 C55 C56 112.9(3) . . ?
C56 C55 H55 107.2 . . ?
C57 C55 C50 112.9(3) . . ?
C57 C55 H55 107.2 . . ?
C57 C55 C56 109.1(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52 C58 H58 107.6 . . ?
C52 C58 C59 113.4(3) . . ?
C52 C58 C60 109.6(3) . . ?
C59 C58 H58 107.6 . . ?
C59 C58 C60 110.7(3) . . ?
C60 C58 H58 107.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 C61 H61 108.0 . . ?
C54 C61 C62 111.3(2) . . ?
C54 C61 C63 111.7(3) . . ?
C62 C61 H61 108.0 . . ?
C62 C61 C63 109.6(3) . . ?
C63 C61 H61 108.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 H64 110.5 . . ?
C65 C64 P2 103.72(18) . . ?
O2 C64 H64 110.5 . . ?
O2 C64 C65 112.2(2) . . ?
O2 C64 P2 109.40(18) . . ?
P2 C64 H64 110.5 . . ?
C66 C65 C64 119.8(3) . . ?
C66 C65 C70 118.8(3) . . ?
C70 C65 C64 121.1(3) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.5(3) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 120.9 . . ?
C68 C67 C66 118.2(3) . . ?
C68 C67 H67 120.9 . . ?
C67 C68 Cl2 119.0(3) . . ?
C69 C68 C67 122.0(3) . . ?
C69 C68 Cl2 119.0(2) . . ?
C68 C69 H69 120.5 . . ?
C68 C69 C70 119.0(3) . . ?
C70 C69 H69 120.5 . . ?
C65 C70 H70 119.8 . . ?
C69 C70 C65 120.4(3) . . ?
C69 C70 H70 119.8 . . ?
C27 O1 Th1 153.07(18) . . ?
C64 O2 Th1 164.09(17) . . ?
C27 P1 P2 100.75(9) . . ?
C34 P1 C27 104.48(13) . . ?
C34 P1 P2 116.71(9) . . ?
C49 P2 C64 98.03(12) . . ?
C49 P2 P1 112.71(9) . . ?
C64 P2 P1 98.53(9) . . ?
C1 Th1 C14 148.99(9) . . ?
C1 Th1 C15 140.76(8) . . ?
C1 Th1 C16 112.94(8) . . ?
C1 Th1 C17 103.30(8) . . ?
C2 Th1 C1 28.65(8) . . ?
C2 Th1 C3 28.69(8) . . ?
C2 Th1 C14 145.22(8) . . ?
C2 Th1 C15 162.63(9) . . ?
C2 Th1 C16 136.17(8) . . ?
C2 Th1 C17 116.49(8) . . ?
C3 Th1 C1 47.41(8) . . ?
C3 Th1 C14 116.62(9) . . ?
C3 Th1 C15 138.16(9) . . ?
C3 Th1 C16 121.64(8) . . ?
C3 Th1 C17 95.32(8) . . ?
C4 Th1 C1 47.29(9) . . ?
C4 Th1 C2 47.05(9) . . ?
C4 Th1 C3 28.60(9) . . ?
C4 Th1 C14 104.76(9) . . ?
C4 Th1 C15 115.93(9) . . ?
C4 Th1 C16 94.06(8) . . ?
C4 Th1 C17 69.92(8) . . ?
C5 Th1 C1 28.71(9) . . ?
C5 Th1 C2 47.35(8) . . ?
C5 Th1 C3 47.69(8) . . ?
C5 Th1 C4 29.07(9) . . ?
C5 Th1 C14 120.41(9) . . ?
C5 Th1 C15 116.82(8) . . ?
C5 Th1 C16 88.99(8) . . ?
C5 Th1 C17 74.86(9) . . ?
C5 Th1 C18 93.24(9) . . ?
C14 Th1 C15 28.46(8) . . ?
C14 Th1 C16 47.05(8) . . ?
C15 Th1 C16 28.18(8) . . ?
C17 Th1 C14 47.09(8) . . ?
C17 Th1 C15 46.19(8) . . ?
C17 Th1 C16 27.95(8) . . ?
C18 Th1 C1 120.94(8) . . ?
C18 Th1 C2 120.00(8) . . ?
C18 Th1 C3 91.96(9) . . ?
C18 Th1 C4 76.13(9) . . ?
C18 Th1 C14 28.77(8) . . ?
C18 Th1 C15 46.77(8) . . ?
C18 Th1 C16 46.98(8) . . ?
C18 Th1 C17 28.79(8) . . ?
O1 Th1 C1 108.49(8) . . ?
O1 Th1 C2 84.34(8) . . ?
O1 Th1 C3 89.01(8) . . ?
O1 Th1 C4 116.86(8) . . ?
O1 Th1 C5 131.51(8) . . ?
O1 Th1 C14 95.97(8) . . ?
O1 Th1 C15 110.30(8) . . ?
O1 Th1 C16 138.45(8) . . ?
O1 Th1 C17 140.10(8) . . ?
O1 Th1 C18 111.63(8) . . ?
O2 Th1 C1 90.30(8) . . ?
O2 Th1 C2 103.54(8) . . ?
O2 Th1 C3 132.22(8) . . ?
O2 Th1 C4 135.64(8) . . ?
O2 Th1 C5 107.39(8) . . ?
O2 Th1 C14 111.14(8) . . ?
O2 Th1 C15 87.53(8) . . ?
O2 Th1 C16 91.87(8) . . ?
O2 Th1 C17 118.87(8) . . ?
O2 Th1 C18 134.12(8) . . ?
O2 Th1 O1 84.80(7) . . ?
C72 C71 H71 120.4 . . ?
C72 C71 C73 119.3(4) . 2_575 ?
C73 C71 H71 120.4 2_575 . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.7(4) . . ?
C73 C72 H72 119.7 . . ?
C71 C73 H73 120.0 2_575 . ?
C72 C73 C71 120.1(4) . 2_575 ?
C72 C73 H73 120.0 . . ?

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
C1 C2 C3 C4 -1.3(3) . . . . ?
C1 C2 C3 C10 172.4(3) . . . . ?
C1 C2 C3 Th1 -69.4(2) . . . . ?
C2 C1 C5 C4 -2.5(3) . . . . ?
C2 C1 C5 Th1 68.39(19) . . . . ?
C2 C1 C6 C7 -146.1(3) . . . . ?
C2 C1 C6 C8 -24.9(4) . . . . ?
C2 C1 C6 C9 94.0(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C3 C4 Th1 -69.1(2) . . . . ?
C2 C3 C10 C11 3.8(4) . . . . ?
C2 C3 C10 C12 -115.5(4) . . . . ?
C2 C3 C10 C13 126.4(3) . . . . ?
C3 C4 C5 C1 1.7(3) . . . . ?
C3 C4 C5 Th1 -70.5(2) . . . . ?
C4 C3 C10 C11 176.4(3) . . . . ?
C4 C3 C10 C12 57.1(4) . . . . ?
C4 C3 C10 C13 -61.0(4) . . . . ?
C5 C1 C2 C3 2.3(3) . . . . ?
C5 C1 C2 Th1 -66.90(19) . . . . ?
C5 C1 C6 C7 47.7(4) . . . . ?
C5 C1 C6 C8 168.9(3) . . . . ?
C5 C1 C6 C9 -72.3(4) . . . . ?
C6 C1 C2 C3 -166.0(3) . . . . ?
C6 C1 C2 Th1 124.7(3) . . . . ?
C6 C1 C5 C4 165.8(3) . . . . ?
C6 C1 C5 Th1 -123.3(3) . . . . ?
C10 C3 C4 C5 -174.1(3) . . . . ?
C10 C3 C4 Th1 117.0(3) . . . . ?
C14 C15 C16 C17 -2.0(3) . . . . ?
C14 C15 C16 C23 173.6(3) . . . . ?
C14 C15 C16 Th1 -68.4(2) . . . . ?
C15 C14 C18 C17 -1.5(3) . . . . ?
C15 C14 C18 Th1 70.6(2) . . . . ?
C15 C14 C19 C20 -146.0(3) . . . . ?
C15 C14 C19 C21 94.3(4) . . . . ?
C15 C14 C19 C22 -23.8(4) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C15 C16 C17 Th1 -67.3(2) . . . . ?
C15 C16 C23 C24 -140.7(3) . . . . ?
C15 C16 C23 C25 -21.4(4) . . . . ?
C15 C16 C23 C26 99.7(3) . . . . ?
C16 C17 C18 C14 0.3(3) . . . . ?
C16 C17 C18 Th1 -71.9(2) . . . . ?
C17 C16 C23 C24 34.1(4) . . . . ?
C17 C16 C23 C25 153.3(3) . . . . ?
C17 C16 C23 C26 -85.5(4) . . . . ?
C18 C14 C15 C16 2.1(3) . . . . ?
C18 C14 C15 Th1 -68.4(2) . . . . ?
C18 C14 C19 C20 46.7(4) . . . . ?
C18 C14 C19 C21 -73.0(4) . . . . ?
C18 C14 C19 C22 168.9(3) . . . . ?
C19 C14 C15 C16 -167.2(3) . . . . ?
C19 C14 C15 Th1 122.3(3) . . . . ?
C19 C14 C18 C17 167.9(3) . . . . ?
C19 C14 C18 Th1 -120.0(3) . . . . ?
C23 C16 C17 C18 -174.6(3) . . . . ?
C23 C16 C17 Th1 117.1(3) . . . . ?
C27 C28 C29 C30 -178.4(3) . . . . ?
C27 C28 C33 C32 178.3(3) . . . . ?
C28 C27 O1 Th1 155.9(3) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
C29 C28 C33 C32 0.7(5) . . . . ?
C29 C30 C31 C32 0.4(6) . . . . ?
C29 C30 C31 Cl1 179.7(3) . . . . ?
C30 C31 C32 C33 -0.4(6) . . . . ?
C31 C32 C33 C28 -0.1(5) . . . . ?
C33 C28 C29 C30 -0.7(5) . . . . ?
C34 C35 C36 C37 1.2(5) . . . . ?
C34 C35 C40 C41 -124.9(3) . . . . ?
C34 C35 C40 C42 112.9(3) . . . . ?
C34 C39 C46 C47 -110.2(3) . . . . ?
C34 C39 C46 C48 126.7(3) . . . . ?
C35 C34 C39 C38 -3.2(5) . . . . ?
C35 C34 C39 C46 173.4(3) . . . . ?
C35 C34 P1 C27 -92.5(3) . . . . ?
C35 C34 P1 P2 17.7(3) . . . . ?
C35 C36 C37 C38 -2.1(6) . . . . ?
C35 C36 C37 C43 179.5(3) . . . . ?
C36 C35 C40 C41 55.7(4) . . . . ?
C36 C35 C40 C42 -66.5(4) . . . . ?
C36 C37 C38 C39 0.2(6) . . . . ?
C36 C37 C43 C44 -61.5(5) . . . . ?
C36 C37 C43 C45 170.4(4) . . . . ?
C37 C38 C39 C34 2.4(5) . . . . ?
C37 C38 C39 C46 -174.4(3) . . . . ?
C38 C37 C43 C44 120.2(4) . . . . ?
C38 C37 C43 C45 -7.9(6) . . . . ?
C38 C39 C46 C47 66.5(4) . . . . ?
C38 C39 C46 C48 -56.6(4) . . . . ?
C39 C34 C35 C36 1.4(4) . . . . ?
C39 C34 C35 C40 -178.0(3) . . . . ?
C39 C34 P1 C27 92.8(2) . . . . ?
C39 C34 P1 P2 -157.03(19) . . . . ?
C40 C35 C36 C37 -179.3(3) . . . . ?
C43 C37 C38 C39 178.5(3) . . . . ?
C49 C50 C51 C52 1.2(4) . . . . ?
C49 C50 C55 C56 -151.3(3) . . . . ?
C49 C50 C55 C57 84.3(3) . . . . ?
C49 C54 C61 C62 115.2(3) . . . . ?
C49 C54 C61 C63 -121.9(3) . . . . ?
C50 C49 C54 C53 4.1(4) . . . . ?
C50 C49 C54 C61 -173.4(3) . . . . ?
C50 C49 P2 C64 107.8(2) . . . . ?
C50 C49 P2 P1 -149.38(18) . . . . ?
C50 C51 C52 C53 2.0(5) . . . . ?
C50 C51 C52 C58 -177.4(3) . . . . ?
C51 C50 C55 C56 27.3(4) . . . . ?
C51 C50 C55 C57 -97.0(3) . . . . ?
C51 C52 C53 C54 -2.2(5) . . . . ?
C51 C52 C58 C59 -136.4(3) . . . . ?
C51 C52 C58 C60 99.3(3) . . . . ?
C52 C53 C54 C49 -0.8(4) . . . . ?
C52 C53 C54 C61 176.9(3) . . . . ?
C53 C52 C58 C59 44.2(4) . . . . ?
C53 C52 C58 C60 -80.1(4) . . . . ?
C53 C54 C61 C62 -62.4(3) . . . . ?
C53 C54 C61 C63 60.4(3) . . . . ?
C54 C49 C50 C51 -4.3(4) . . . . ?
C54 C49 C50 C55 174.3(3) . . . . ?
C54 C49 P2 C64 -66.9(3) . . . . ?
C54 C49 P2 P1 35.9(3) . . . . ?
C55 C50 C51 C52 -177.5(3) . . . . ?
C58 C52 C53 C54 177.2(3) . . . . ?
C64 C65 C66 C67 175.0(3) . . . . ?
C64 C65 C70 C69 -174.6(3) . . . . ?
C65 C64 O2 Th1 -130.4(6) . . . . ?
C65 C66 C67 C68 -0.9(5) . . . . ?
C66 C65 C70 C69 -0.7(5) . . . . ?
C66 C67 C68 C69 0.6(5) . . . . ?
C66 C67 C68 Cl2 -180.0(2) . . . . ?
C67 C68 C69 C70 -0.4(5) . . . . ?
C68 C69 C70 C65 0.4(5) . . . . ?
C70 C65 C66 C67 0.9(4) . . . . ?
Cl1 C31 C32 C33 -179.8(3) . . . . ?
Cl2 C68 C69 C70 -179.7(3) . . . . ?
O1 C27 C28 C29 128.4(3) . . . . ?
O1 C27 C28 C33 -49.2(4) . . . . ?
O2 C64 C65 C66 41.7(4) . . . . ?
O2 C64 C65 C70 -144.4(3) . . . . ?
P1 C27 C28 C29 -105.3(3) . . . . ?
P1 C27 C28 C33 77.1(3) . . . . ?
P1 C27 O1 Th1 22.8(5) . . . . ?
P1 C34 C35 C36 -173.1(2) . . . . ?
P1 C34 C35 C40 7.5(5) . . . . ?
P1 C34 C39 C38 172.2(3) . . . . ?
P1 C34 C39 C46 -11.3(4) . . . . ?
P2 C49 C50 C51 -179.4(2) . . . . ?
P2 C49 C50 C55 -0.8(4) . . . . ?
P2 C49 C54 C53 178.7(2) . . . . ?
P2 C49 C54 C61 1.2(4) . . . . ?
P2 C64 C65 C66 -76.3(3) . . . . ?
P2 C64 C65 C70 97.6(3) . . . . ?
P2 C64 O2 Th1 -15.9(7) . . . . ?
Th1 C1 C2 C3 69.2(2) . . . . ?
Th1 C1 C5 C4 -70.9(2) . . . . ?
Th1 C1 C6 C7 -47.9(3) . . . . ?
Th1 C1 C6 C8 73.3(3) . . . . ?
Th1 C1 C6 C9 -167.8(2) . . . . ?
Th1 C2 C3 C4 68.08(19) . . . . ?
Th1 C2 C3 C10 -118.2(3) . . . . ?
Th1 C3 C4 C5 68.9(2) . . . . ?
Th1 C3 C10 C11 -91.7(3) . . . . ?
Th1 C3 C10 C12 149.0(2) . . . . ?
Th1 C3 C10 C13 31.0(4) . . . . ?
Th1 C4 C5 C1 72.2(2) . . . . ?
Th1 C14 C15 C16 70.5(2) . . . . ?
Th1 C14 C18 C17 -72.1(2) . . . . ?
Th1 C14 C19 C20 -47.3(3) . . . . ?
Th1 C14 C19 C21 -167.0(2) . . . . ?
Th1 C14 C19 C22 74.8(3) . . . . ?
Th1 C15 C16 C17 66.5(2) . . . . ?
Th1 C15 C16 C23 -117.9(3) . . . . ?
Th1 C16 C17 C18 68.3(2) . . . . ?
Th1 C16 C23 C24 125.8(2) . . . . ?
Th1 C16 C23 C25 -114.9(2) . . . . ?
Th1 C16 C23 C26 6.2(3) . . . . ?
Th1 C17 C18 C14 72.1(2) . . . . ?
C71 C72 C73 C71 0.0(9) . . . 2_575 ?
C73 C71 C72 C73 0.0(9) 2_575 . . . ?

_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 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1899193'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-02-25 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;
_audit_creation_date             2016-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H90 P2 Th'
_chemical_formula_sum            'C56 H90 P2 Th'
_chemical_formula_weight         1057.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         c1h1p1Th1
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'
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/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                   25.3071(7)
_cell_length_b                   10.1096(3)
_cell_length_c                   22.2903(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.268(3)
_cell_angle_gamma                90
_cell_volume                     5501.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7585
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.9360
_cell_measurement_theta_min      4.6990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.6a (Rigaku Oxford Diffraction, 2015)
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    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22837
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.280
_diffrn_reflns_theta_min         3.621
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 -17.00   1.00    1.00    --  -41.49 -37.00 -60.00   28
  2  ω    -64.00  11.00   1.00    1.00    --  -41.49  19.00-120.00   75
  3  ω      3.00  28.00   1.00    1.00    --   41.49 -99.00 -90.00   25
  4  ω     33.00  66.00   1.00    3.00    --  107.19 -94.00  30.00   33
  5  ω     84.00 133.00   1.00    3.00    --  107.19 -30.00 120.00   49
  6  ω     88.00 115.00   1.00    3.00    --  107.19 -45.00 120.00   27
  7  ω     82.00 155.00   1.00    3.00    --  107.19  30.00  60.00   73
  8  ω    131.00 175.00   1.00    3.00    --  107.19  45.00 150.00   44
  9  ω     98.00 168.00   1.00    3.00    --  107.19 125.00  90.00   70
 10  ω     94.00 156.00   1.00    3.00    --  107.19 125.00 -30.00   62
 11  ω     81.00 178.00   1.00    3.00    --  107.19  45.00 -60.00   97
 12  ω     42.00  77.00   1.00    3.00    --  107.19 -45.00 120.00   35
 13  ω    -96.00  -2.00   1.00    1.00    --  -41.49 125.00 -90.00   94
 14  ω   -114.00 -75.00   1.00    1.00    --  -41.49 -37.00 -60.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0406440000
_diffrn_orient_matrix_UB_12      -0.0967959000
_diffrn_orient_matrix_UB_13      0.0415667000
_diffrn_orient_matrix_UB_21      -0.0440008000
_diffrn_orient_matrix_UB_22      -0.0400611000
_diffrn_orient_matrix_UB_23      0.0329116000
_diffrn_orient_matrix_UB_31      -0.0196561000
_diffrn_orient_matrix_UB_32      -0.1107494000
_diffrn_orient_matrix_UB_33      -0.0482374000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                8526
_reflns_number_total             10736
_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 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.533
_refine_diff_density_min         -3.668
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10736
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0865
_refine_ls_restrained_S_all      1.048
_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)+(0.0650P)²+86.6636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C38') \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C53') \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Sof(H36A)=Sof(C38')=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(H36)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
 Sof(H51A)=Sof(C53')=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(2)
 Sof(H51)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(2)
4.a Riding coordinates:
 P1(H1), P2(H2)
4.b Ternary CH refined with riding coordinates:
 C33(H33), C36(H36), C36(H36A), C39(H39), C48(H48), C51(H51), C51(H51A),
 C54(H54)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C29(H29), C31(H31),
 C44(H44), C46(H46)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C38'(H38D,H38E,H38F), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C53'(H53D,H53E,H53F), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.25589(2) 0.38885(4) 0.52799(2) 0.03389(14) Uani 1 1 d . . . . .
P1 P 0.29828(12) 0.6530(4) 0.55827(15) 0.0455(8) Uani 1 1 d . . . . .
H1 H 0.2859 0.6961 0.5015 0.055 Uiso 1 1 d R . . . .
P2 P 0.14784(11) 0.4561(3) 0.52620(14) 0.0346(6) Uani 1 1 d . . . . .
H2 H 0.1173 0.3859 0.4814 0.041 Uiso 1 1 d R . . . .
C1 C 0.3517(5) 0.2689(14) 0.6055(6) 0.045(3) Uani 1 1 d . U . . .
C2 C 0.3263(7) 0.3358(19) 0.6452(8) 0.066(4) Uani 1 1 d . U . . .
H2A H 0.3396 0.4124 0.6671 0.079 Uiso 1 1 calc R . . . .
C3 C 0.2789(5) 0.2728(12) 0.6475(5) 0.036(2) Uani 1 1 d . U . . .
C4 C 0.2668(7) 0.1683(18) 0.6043(7) 0.063(4) Uani 1 1 d . U . . .
H4 H 0.2356 0.1156 0.5944 0.075 Uiso 1 1 calc R . . . .
C5 C 0.3139(6) 0.1612(17) 0.5788(7) 0.060(4) Uani 1 1 d . U . . .
H5 H 0.3192 0.0988 0.5503 0.072 Uiso 1 1 calc R . . . .
C6 C 0.4074(6) 0.2728(15) 0.5921(7) 0.050(3) Uani 1 1 d . U . . .
C7 C 0.4336(11) 0.139(2) 0.5972(13) 0.115(8) Uani 1 1 d . U . . .
H7A H 0.4376 0.1046 0.6382 0.173 Uiso 1 1 calc GR . . . .
H7B H 0.4690 0.1465 0.5893 0.173 Uiso 1 1 calc GR . . . .
H7C H 0.4111 0.0807 0.5672 0.173 Uiso 1 1 calc GR . . . .
C8 C 0.4423(7) 0.367(2) 0.6421(9) 0.078(5) Uani 1 1 d . U . . .
H8A H 0.4231 0.4484 0.6420 0.117 Uiso 1 1 calc GR . . . .
H8B H 0.4767 0.3835 0.6329 0.117 Uiso 1 1 calc GR . . . .
H8C H 0.4489 0.3258 0.6822 0.117 Uiso 1 1 calc GR . . . .
C9 C 0.4063(6) 0.3355(18) 0.5305(7) 0.064(4) Uani 1 1 d . U . . .
H9A H 0.3912 0.2742 0.4976 0.096 Uiso 1 1 calc GR . . . .
H9B H 0.4430 0.3582 0.5296 0.096 Uiso 1 1 calc GR . . . .
H9C H 0.3842 0.4139 0.5251 0.096 Uiso 1 1 calc GR . . . .
C10 C 0.2440(6) 0.2934(18) 0.6924(7) 0.059(4) Uani 1 1 d . U . . .
C11 C 0.2373(8) 0.4488(18) 0.7009(8) 0.073(5) Uani 1 1 d . U . . .
H11A H 0.2729 0.4891 0.7140 0.110 Uiso 1 1 calc GR . . . .
H11B H 0.2177 0.4641 0.7317 0.110 Uiso 1 1 calc GR . . . .
H11C H 0.2174 0.4868 0.6620 0.110 Uiso 1 1 calc GR . . . .
C12 C 0.1890(7) 0.2349(19) 0.6760(8) 0.072(5) Uani 1 1 d . U . . .
H12A H 0.1654 0.2854 0.6432 0.107 Uiso 1 1 calc GR . . . .
H12B H 0.1746 0.2356 0.7118 0.107 Uiso 1 1 calc GR . . . .
H12C H 0.1910 0.1454 0.6623 0.107 Uiso 1 1 calc GR . . . .
C13 C 0.2771(7) 0.230(2) 0.7552(8) 0.083(6) Uani 1 1 d . U . . .
H13A H 0.2806 0.1363 0.7496 0.124 Uiso 1 1 calc GR . . . .
H13B H 0.2581 0.2449 0.7866 0.124 Uiso 1 1 calc GR . . . .
H13C H 0.3129 0.2691 0.7679 0.124 Uiso 1 1 calc GR . . . .
C14 C 0.2155(5) 0.2268(11) 0.4228(6) 0.037(3) Uani 1 1 d . U . . .
C15 C 0.1847(5) 0.3424(11) 0.4074(6) 0.037(2) Uani 1 1 d . U . . .
H15 H 0.1475 0.3513 0.4043 0.044 Uiso 1 1 calc R . . . .
C16 C 0.2204(4) 0.4446(11) 0.3970(5) 0.029(2) Uani 1 1 d . U . . .
C17 C 0.2738(5) 0.3934(12) 0.4097(5) 0.037(2) Uani 1 1 d . U . . .
H17 H 0.3051 0.4387 0.4071 0.044 Uiso 1 1 calc R . . . .
C18 C 0.2709(6) 0.2589(12) 0.4273(6) 0.043(3) Uani 1 1 d . U . . .
H18 H 0.3004 0.2014 0.4398 0.051 Uiso 1 1 calc R . . . .
C19 C 0.1886(7) 0.0901(14) 0.4198(7) 0.054(3) Uani 1 1 d . U . . .
C20 C 0.2271(8) -0.0142(17) 0.4547(9) 0.079(5) Uani 1 1 d . U . . .
H20A H 0.2535 -0.0357 0.4323 0.118 Uiso 1 1 calc GR . . . .
H20B H 0.2067 -0.0921 0.4590 0.118 Uiso 1 1 calc GR . . . .
H20C H 0.2456 0.0186 0.4952 0.118 Uiso 1 1 calc GR . . . .
C21 C 0.1382(7) 0.0913(13) 0.4438(7) 0.056(4) Uani 1 1 d . U . . .
H21A H 0.1486 0.1085 0.4877 0.084 Uiso 1 1 calc GR . . . .
H21B H 0.1203 0.0070 0.4361 0.084 Uiso 1 1 calc GR . . . .
H21C H 0.1137 0.1593 0.4229 0.084 Uiso 1 1 calc GR . . . .
C22 C 0.1702(10) 0.0532(18) 0.3494(9) 0.087(6) Uani 1 1 d . U . . .
H22A H 0.1503 0.1257 0.3262 0.131 Uiso 1 1 calc GR . . . .
H22B H 0.1472 -0.0237 0.3438 0.131 Uiso 1 1 calc GR . . . .
H22C H 0.2019 0.0348 0.3348 0.131 Uiso 1 1 calc GR . . . .
C23 C 0.1999(5) 0.5756(11) 0.3646(5) 0.036(2) Uani 1 1 d . U . . .
C24 C 0.1657(7) 0.5371(13) 0.2980(6) 0.057(4) Uani 1 1 d . U . . .
H24A H 0.1888 0.4930 0.2765 0.086 Uiso 1 1 calc GR . . . .
H24B H 0.1507 0.6155 0.2756 0.086 Uiso 1 1 calc GR . . . .
H24C H 0.1364 0.4791 0.3009 0.086 Uiso 1 1 calc GR . . . .
C25 C 0.2464(6) 0.6646(13) 0.3581(6) 0.047(3) Uani 1 1 d . U . . .
H25A H 0.2696 0.6848 0.3986 0.070 Uiso 1 1 calc GR . . . .
H25B H 0.2317 0.7451 0.3375 0.070 Uiso 1 1 calc GR . . . .
H25C H 0.2674 0.6201 0.3340 0.070 Uiso 1 1 calc GR . . . .
C26 C 0.1621(6) 0.6500(12) 0.3957(6) 0.043(3) Uani 1 1 d . U . . .
H26A H 0.1328 0.5928 0.3993 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.1472 0.7259 0.3711 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.1823 0.6783 0.4364 0.064 Uiso 1 1 calc GR . . . .
C27 C 0.3717(5) 0.7001(14) 0.5869(6) 0.045(3) Uani 1 1 d . U . . .
C28 C 0.4070(5) 0.7119(15) 0.5468(7) 0.050(3) Uani 1 1 d . U . . .
C29 C 0.4619(6) 0.7424(16) 0.5717(8) 0.059(4) Uani 1 1 d . U . . .
H29 H 0.4846 0.7522 0.5452 0.071 Uiso 1 1 calc R . . . .
C30 C 0.4830(6) 0.7580(15) 0.6335(8) 0.060(4) Uani 1 1 d . U . . .
C31 C 0.4493(6) 0.7531(16) 0.6736(7) 0.060(4) Uani 1 1 d . U . . .
H31 H 0.4640 0.7704 0.7156 0.072 Uiso 1 1 calc R . . . .
C32 C 0.3928(6) 0.7223(15) 0.6515(7) 0.052(3) Uani 1 1 d . U . . .
C33 C 0.3854(6) 0.7039(15) 0.4768(7) 0.052(3) Uani 1 1 d . U . . .
H33 H 0.3531 0.6465 0.4677 0.063 Uiso 1 1 calc R . . . .
C34 C 0.3669(7) 0.8402(18) 0.4501(8) 0.070(4) Uani 1 1 d . U . . .
H34A H 0.3384 0.8720 0.4674 0.105 Uiso 1 1 calc GR . . . .
H34B H 0.3535 0.8341 0.4058 0.105 Uiso 1 1 calc GR . . . .
H34C H 0.3974 0.9002 0.4605 0.105 Uiso 1 1 calc GR . . . .
C35 C 0.4255(7) 0.646(2) 0.4431(9) 0.077(5) Uani 1 1 d . U . . .
H35A H 0.4519 0.7127 0.4402 0.115 Uiso 1 1 calc GR . . . .
H35B H 0.4058 0.6190 0.4020 0.115 Uiso 1 1 calc GR . . . .
H35C H 0.4440 0.5717 0.4658 0.115 Uiso 1 1 calc GR . . . .
C36 C 0.5449(8) 0.7830(19) 0.6632(10) 0.080(5) Uani 1 1 d . U . . .
H36 H 0.5540 0.8040 0.7077 0.096 Uiso 0.50(3) 1 calc R . P A 1
H36A H 0.5423 0.8434 0.6967 0.096 Uiso 0.50(3) 1 calc R . P A 2
C37 C 0.5702(7) 0.8748(19) 0.6256(9) 0.076(5) Uani 1 1 d . U . . .
H37A H 0.5657 0.8387 0.5848 0.114 Uiso 1 1 calc GR . . . .
H37B H 0.6085 0.8851 0.6456 0.114 Uiso 1 1 calc GR . . . .
H37C H 0.5525 0.9595 0.6224 0.114 Uiso 1 1 calc GR . . . .
C38 C 0.5793(12) 0.643(3) 0.6450(15) 0.057(9) Uani 0.50(3) 1 d . U P A 1
H38A H 0.5617 0.5639 0.6540 0.085 Uiso 0.50(3) 1 calc GR . P A 1
H38B H 0.6168 0.6438 0.6694 0.085 Uiso 0.50(3) 1 calc GR . P A 1
H38C H 0.5782 0.6444 0.6016 0.085 Uiso 0.50(3) 1 calc GR . P A 1
C38' C 0.5677(14) 0.665(4) 0.7010(18) 0.069(11) Uani 0.50(3) 1 d . U P A 2
H38D H 0.5450 0.6434 0.7280 0.103 Uiso 0.50(3) 1 calc GR . P A 2
H38E H 0.6042 0.6842 0.7254 0.103 Uiso 0.50(3) 1 calc GR . P A 2
H38F H 0.5686 0.5919 0.6739 0.103 Uiso 0.50(3) 1 calc GR . P A 2
C39 C 0.3573(7) 0.7261(17) 0.6960(7) 0.062(4) Uani 1 1 d . U . . .
H39 H 0.3226 0.6821 0.6761 0.075 Uiso 1 1 calc R . . . .
C40 C 0.3829(9) 0.655(2) 0.7581(8) 0.085(6) Uani 1 1 d . U . . .
H40A H 0.3916 0.5653 0.7499 0.128 Uiso 1 1 calc GR . . . .
H40B H 0.3573 0.6549 0.7832 0.128 Uiso 1 1 calc GR . . . .
H40C H 0.4158 0.7001 0.7798 0.128 Uiso 1 1 calc GR . . . .
C41 C 0.3444(9) 0.871(2) 0.7099(9) 0.087(6) Uani 1 1 d . U . . .
H41A H 0.3778 0.9158 0.7296 0.131 Uiso 1 1 calc GR . . . .
H41B H 0.3206 0.8712 0.7371 0.131 Uiso 1 1 calc GR . . . .
H41C H 0.3267 0.9146 0.6718 0.131 Uiso 1 1 calc GR . . . .
C42 C 0.1094(5) 0.4932(13) 0.5833(6) 0.041(3) Uani 1 1 d . U . . .
C43 C 0.1202(5) 0.6126(14) 0.6173(6) 0.043(3) Uani 1 1 d . U . . .
C44 C 0.0893(7) 0.6440(17) 0.6587(7) 0.061(4) Uani 1 1 d . U . . .
H44 H 0.0958 0.7233 0.6806 0.073 Uiso 1 1 calc R . . . .
C45 C 0.0484(7) 0.5579(18) 0.6681(7) 0.061(4) Uani 1 1 d . U . . .
C46 C 0.0389(6) 0.4425(16) 0.6350(7) 0.056(4) Uani 1 1 d . U . . .
H46 H 0.0115 0.3863 0.6408 0.067 Uiso 1 1 calc R . . . .
C47 C 0.0682(5) 0.4055(14) 0.5932(6) 0.045(3) Uani 1 1 d . U . . .
C48 C 0.1624(6) 0.7112(15) 0.6061(7) 0.052(3) Uani 1 1 d . U . . .
H48 H 0.1896 0.6596 0.5918 0.062 Uiso 1 1 calc R . . . .
C49 C 0.1934(8) 0.783(2) 0.6645(9) 0.086(6) Uani 1 1 d . U . . .
H49A H 0.1696 0.8467 0.6761 0.129 Uiso 1 1 calc GR . . . .
H49B H 0.2243 0.8283 0.6567 0.129 Uiso 1 1 calc GR . . . .
H49C H 0.2058 0.7208 0.6976 0.129 Uiso 1 1 calc GR . . . .
C50 C 0.1375(7) 0.8090(17) 0.5544(9) 0.070(5) Uani 1 1 d . U . . .
H50A H 0.1191 0.7614 0.5175 0.106 Uiso 1 1 calc GR . . . .
H50B H 0.1660 0.8624 0.5458 0.106 Uiso 1 1 calc GR . . . .
H50C H 0.1118 0.8647 0.5672 0.106 Uiso 1 1 calc GR . . . .
C51 C 0.0144(9) 0.600(2) 0.7114(9) 0.082(5) Uani 1 1 d . U . . .
H51 H -0.0070 0.5198 0.7122 0.098 Uiso 0.56(4) 1 calc R . P B 1
H51A H 0.0400 0.6604 0.7391 0.098 Uiso 0.44(4) 1 calc R . P B 2
C52 C -0.0280(9) 0.691(3) 0.6816(10) 0.106(7) Uani 1 1 d . U . . .
H52A H -0.0127 0.7778 0.6817 0.158 Uiso 1 1 calc GR . . . .
H52B H -0.0558 0.6923 0.7036 0.158 Uiso 1 1 calc GR . . . .
H52C H -0.0437 0.6630 0.6395 0.158 Uiso 1 1 calc GR . . . .
C53 C 0.0403(16) 0.613(4) 0.7728(15) 0.087(12) Uani 0.56(4) 1 d . U P B 1
H53A H 0.0661 0.5425 0.7855 0.130 Uiso 0.56(4) 1 calc GR . P B 1
H53B H 0.0138 0.6106 0.7966 0.130 Uiso 0.56(4) 1 calc GR . P B 1
H53C H 0.0593 0.6965 0.7795 0.130 Uiso 0.56(4) 1 calc GR . P B 1
C53' C 0.0066(17) 0.506(4) 0.7539(18) 0.067(12) Uani 0.44(4) 1 d . U P B 2
H53D H -0.0018 0.4224 0.7334 0.100 Uiso 0.44(4) 1 calc GR . P B 2
H53E H -0.0232 0.5331 0.7703 0.100 Uiso 0.44(4) 1 calc GR . P B 2
H53F H 0.0394 0.4985 0.7872 0.100 Uiso 0.44(4) 1 calc GR . P B 2
C54 C 0.0549(5) 0.2754(14) 0.5579(7) 0.048(3) Uani 1 1 d . U . . .
H54 H 0.0877 0.2476 0.5458 0.058 Uiso 1 1 calc R . . . .
C55 C 0.0396(7) 0.1635(18) 0.5968(8) 0.071(5) Uani 1 1 d . U . . .
H55A H 0.0696 0.1474 0.6326 0.107 Uiso 1 1 calc GR . . . .
H55B H 0.0319 0.0845 0.5721 0.107 Uiso 1 1 calc GR . . . .
H55C H 0.0078 0.1885 0.6099 0.107 Uiso 1 1 calc GR . . . .
C56 C 0.0097(6) 0.2958(16) 0.4988(7) 0.059(4) Uani 1 1 d . U . . .
H56A H -0.0231 0.3236 0.5092 0.088 Uiso 1 1 calc GR . . . .
H56B H 0.0029 0.2143 0.4760 0.088 Uiso 1 1 calc GR . . . .
H56C H 0.0206 0.3624 0.4738 0.088 Uiso 1 1 calc GR . . . .


_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 P1 2.891(4) . ?
Th1 P2 2.808(3) . ?
Th1 C1 2.851(13) . ?
Th1 C2 2.800(16) . ?
Th1 C3 2.828(11) . ?
Th1 C4 2.774(17) . ?
Th1 C5 2.803(15) . ?
Th1 C14 2.821(12) . ?
Th1 C15 2.854(13) . ?
Th1 C16 2.875(10) . ?
Th1 C17 2.791(11) . ?
Th1 C18 2.711(12) . ?
P1 H1 1.2956 . ?
P1 C27 1.859(13) . ?
P2 H2 1.3005 . ?
P2 C42 1.833(12) . ?
C1 C2 1.40(2) . ?
C1 C5 1.47(2) . ?
C1 C6 1.516(18) . ?
C2 H2A 0.9300 . ?
C2 C3 1.37(2) . ?
C3 C4 1.41(2) . ?
C3 C10 1.513(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.45(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.50(3) . ?
C6 C8 1.55(2) . ?
C6 C9 1.51(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.60(3) . ?
C10 C12 1.47(2) . ?
C10 C13 1.57(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.396(16) . ?
C14 C18 1.415(18) . ?
C14 C19 1.535(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.430(15) . ?
C16 C17 1.405(16) . ?
C16 C23 1.533(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.423(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.51(2) . ?
C19 C21 1.51(2) . ?
C19 C22 1.56(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.558(17) . ?
C23 C25 1.519(17) . ?
C23 C26 1.522(16) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.425(19) . ?
C27 C32 1.415(19) . ?
C28 C29 1.388(19) . ?
C28 C33 1.51(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.35(2) . ?
C30 C31 1.39(2) . ?
C30 C36 1.55(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.42(2) . ?
C32 C39 1.51(2) . ?
C33 H33 0.9800 . ?
C33 C34 1.52(2) . ?
C33 C35 1.53(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9800 . ?
C36 H36A 0.9800 . ?
C36 C37 1.50(3) . ?
C36 C38 1.77(4) . ?
C36 C38' 1.48(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.54(2) . ?
C39 C41 1.55(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.413(19) . ?
C42 C47 1.429(18) . ?
C43 C44 1.394(18) . ?
C43 C48 1.530(19) . ?
C44 H44 0.9300 . ?
C44 C45 1.41(2) . ?
C45 C46 1.37(2) . ?
C45 C51 1.51(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.387(19) . ?
C47 C54 1.53(2) . ?
C48 H48 0.9800 . ?
C48 C49 1.52(2) . ?
C48 C50 1.52(2) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51 0.9800 . ?
C51 H51A 0.9800 . ?
C51 C52 1.43(3) . ?
C51 C53 1.36(4) . ?
C51 C53' 1.39(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53' H53D 0.9600 . ?
C53' H53E 0.9600 . ?
C53' H53F 0.9600 . ?
C54 H54 0.9800 . ?
C54 C55 1.535(19) . ?
C54 C56 1.514(19) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

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
P2 Th1 P1 94.58(9) . . ?
P2 Th1 C1 141.4(3) . . ?
P2 Th1 C3 94.1(2) . . ?
P2 Th1 C14 89.5(3) . . ?
P2 Th1 C15 69.9(2) . . ?
P2 Th1 C16 84.0(2) . . ?
C1 Th1 P1 92.7(3) . . ?
C1 Th1 C15 136.6(4) . . ?
C1 Th1 C16 133.4(3) . . ?
C2 Th1 P1 81.6(4) . . ?
C2 Th1 P2 115.9(3) . . ?
C2 Th1 C1 28.7(4) . . ?
C2 Th1 C3 28.2(4) . . ?
C2 Th1 C5 47.8(5) . . ?
C2 Th1 C14 131.8(5) . . ?
C2 Th1 C15 159.5(5) . . ?
C2 Th1 C16 159.6(4) . . ?
C3 Th1 P1 101.1(3) . . ?
C3 Th1 C1 47.3(3) . . ?
C3 Th1 C15 137.9(3) . . ?
C3 Th1 C16 165.9(3) . . ?
C4 Th1 P1 128.9(4) . . ?
C4 Th1 P2 98.2(3) . . ?
C4 Th1 C1 49.8(4) . . ?
C4 Th1 C2 48.5(5) . . ?
C4 Th1 C3 29.1(4) . . ?
C4 Th1 C5 30.1(4) . . ?
C4 Th1 C14 89.9(4) . . ?
C4 Th1 C15 112.5(4) . . ?
C4 Th1 C16 137.3(4) . . ?
C4 Th1 C17 125.3(4) . . ?
C5 Th1 P1 122.8(4) . . ?
C5 Th1 P2 127.5(3) . . ?
C5 Th1 C1 30.1(4) . . ?
C5 Th1 C3 47.3(4) . . ?
C5 Th1 C14 84.0(4) . . ?
C5 Th1 C15 112.3(4) . . ?
C5 Th1 C16 124.2(4) . . ?
C14 Th1 P1 139.6(2) . . ?
C14 Th1 C1 108.7(4) . . ?
C14 Th1 C3 118.8(3) . . ?
C14 Th1 C15 28.5(3) . . ?
C14 Th1 C16 47.3(3) . . ?
C15 Th1 P1 118.4(2) . . ?
C15 Th1 C16 28.9(3) . . ?
C16 Th1 P1 93.1(2) . . ?
C17 Th1 P1 93.6(3) . . ?
C17 Th1 P2 112.5(3) . . ?
C17 Th1 C1 104.8(4) . . ?
C17 Th1 C2 131.5(4) . . ?
C17 Th1 C3 148.5(3) . . ?
C17 Th1 C5 101.4(4) . . ?
C17 Th1 C14 48.6(4) . . ?
C17 Th1 C15 48.1(3) . . ?
C17 Th1 C16 28.7(3) . . ?
C18 Th1 P1 121.1(3) . . ?
C18 Th1 P2 117.0(3) . . ?
C18 Th1 C1 90.8(4) . . ?
C18 Th1 C2 119.1(5) . . ?
C18 Th1 C3 122.6(4) . . ?
C18 Th1 C4 96.0(4) . . ?
C18 Th1 C5 76.4(4) . . ?
C18 Th1 C14 29.5(4) . . ?
C18 Th1 C15 48.1(4) . . ?
C18 Th1 C16 47.8(3) . . ?
C18 Th1 C17 29.9(4) . . ?
Th1 P1 H1 95.9 . . ?
C27 P1 Th1 126.3(5) . . ?
C27 P1 H1 102.2 . . ?
Th1 P2 H2 105.0 . . ?
C42 P2 Th1 137.1(4) . . ?
C42 P2 H2 109.2 . . ?
C2 C1 Th1 73.6(8) . . ?
C2 C1 C5 104.7(13) . . ?
C2 C1 C6 136.0(14) . . ?
C5 C1 Th1 73.2(8) . . ?
C5 C1 C6 118.7(13) . . ?
C6 C1 Th1 123.8(8) . . ?
Th1 C2 H2A 112.6 . . ?
C1 C2 Th1 77.7(8) . . ?
C1 C2 H2A 124.7 . . ?
C3 C2 Th1 77.0(8) . . ?
C3 C2 C1 110.6(15) . . ?
C3 C2 H2A 124.7 . . ?
C2 C3 Th1 74.8(8) . . ?
C2 C3 C4 111.0(13) . . ?
C2 C3 C10 128.9(14) . . ?
C4 C3 Th1 73.3(8) . . ?
C4 C3 C10 119.8(13) . . ?
C10 C3 Th1 123.7(8) . . ?
Th1 C4 H4 111.9 . . ?
C3 C4 Th1 77.6(9) . . ?
C3 C4 H4 127.7 . . ?
C3 C4 C5 104.6(14) . . ?
C5 C4 Th1 76.1(9) . . ?
C5 C4 H4 127.7 . . ?
Th1 C5 H5 115.8 . . ?
C1 C5 Th1 76.8(8) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 Th1 73.8(9) . . ?
C4 C5 C1 108.7(14) . . ?
C4 C5 H5 125.7 . . ?
C1 C6 C8 105.0(12) . . ?
C7 C6 C1 112.3(14) . . ?
C7 C6 C8 109.9(16) . . ?
C7 C6 C9 110.4(15) . . ?
C9 C6 C1 113.3(11) . . ?
C9 C6 C8 105.5(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C11 108.2(13) . . ?
C3 C10 C13 105.5(12) . . ?
C12 C10 C3 117.4(14) . . ?
C12 C10 C11 107.6(15) . . ?
C12 C10 C13 107.8(13) . . ?
C13 C10 C11 110.3(15) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Th1 77.0(7) . . ?
C15 C14 C18 107.7(10) . . ?
C15 C14 C19 122.0(12) . . ?
C18 C14 Th1 70.9(7) . . ?
C18 C14 C19 129.0(11) . . ?
C19 C14 Th1 128.2(9) . . ?
Th1 C15 H15 115.4 . . ?
C14 C15 Th1 74.5(7) . . ?
C14 C15 H15 126.0 . . ?
C14 C15 C16 108.0(10) . . ?
C16 C15 Th1 76.4(7) . . ?
C16 C15 H15 126.0 . . ?
C15 C16 Th1 74.7(7) . . ?
C15 C16 C23 123.4(10) . . ?
C17 C16 Th1 72.3(6) . . ?
C17 C16 C15 108.5(10) . . ?
C17 C16 C23 127.0(10) . . ?
C23 C16 Th1 128.6(7) . . ?
Th1 C17 H17 114.8 . . ?
C16 C17 Th1 79.0(6) . . ?
C16 C17 H17 126.6 . . ?
C16 C17 C18 106.8(11) . . ?
C18 C17 Th1 72.0(7) . . ?
C18 C17 H17 126.6 . . ?
Th1 C18 H18 109.4 . . ?
C14 C18 Th1 79.5(7) . . ?
C14 C18 C17 108.8(11) . . ?
C14 C18 H18 125.6 . . ?
C17 C18 Th1 78.1(7) . . ?
C17 C18 H18 125.6 . . ?
C14 C19 C22 105.7(12) . . ?
C20 C19 C14 112.8(14) . . ?
C20 C19 C21 108.3(12) . . ?
C20 C19 C22 109.5(15) . . ?
C21 C19 C14 112.6(12) . . ?
C21 C19 C22 107.7(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C24 105.5(9) . . ?
C25 C23 C16 112.4(10) . . ?
C25 C23 C24 107.9(11) . . ?
C25 C23 C26 110.4(10) . . ?
C26 C23 C16 112.8(9) . . ?
C26 C23 C24 107.4(11) . . ?
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 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P1 122.8(10) . . ?
C32 C27 P1 117.8(10) . . ?
C32 C27 C28 119.4(12) . . ?
C27 C28 C33 121.7(12) . . ?
C29 C28 C27 119.8(14) . . ?
C29 C28 C33 118.3(13) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.3(15) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 120.5(14) . . ?
C29 C30 C36 122.6(17) . . ?
C31 C30 C36 116.9(15) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(14) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 117.7(14) . . ?
C27 C32 C39 122.9(13) . . ?
C31 C32 C39 119.2(14) . . ?
C28 C33 H33 107.5 . . ?
C28 C33 C34 110.1(14) . . ?
C28 C33 C35 114.9(13) . . ?
C34 C33 H33 107.5 . . ?
C34 C33 C35 109.1(13) . . ?
C35 C33 H33 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36 114.1 . . ?
C30 C36 H36A 99.4 . . ?
C30 C36 C38 105.9(16) . . ?
C37 C36 C30 113.1(15) . . ?
C37 C36 H36 114.1 . . ?
C37 C36 H36A 99.4 . . ?
C37 C36 C38 93.4(18) . . ?
C38 C36 H36 114.1 . . ?
C38' C36 C30 108.0(18) . . ?
C38' C36 H36A 99.4 . . ?
C38' C36 C37 131(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C38' H38D 109.5 . . ?
C36 C38' H38E 109.5 . . ?
C36 C38' H38F 109.5 . . ?
H38D C38' H38E 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C32 C39 H39 108.0 . . ?
C32 C39 C40 113.4(15) . . ?
C32 C39 C41 110.6(15) . . ?
C40 C39 H39 108.0 . . ?
C40 C39 C41 108.8(15) . . ?
C41 C39 H39 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 P2 119.0(9) . . ?
C43 C42 C47 119.5(12) . . ?
C47 C42 P2 121.5(10) . . ?
C42 C43 C48 120.9(11) . . ?
C44 C43 C42 119.2(13) . . ?
C44 C43 C48 119.8(13) . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(15) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C51 118.8(16) . . ?
C46 C45 C44 118.7(14) . . ?
C46 C45 C51 122.4(16) . . ?
C45 C46 H46 118.6 . . ?
C45 C46 C47 122.8(14) . . ?
C47 C46 H46 118.6 . . ?
C42 C47 C54 121.8(11) . . ?
C46 C47 C42 118.6(13) . . ?
C46 C47 C54 119.6(13) . . ?
C43 C48 H48 106.6 . . ?
C49 C48 C43 113.5(13) . . ?
C49 C48 H48 106.6 . . ?
C49 C48 C50 110.8(15) . . ?
C50 C48 C43 112.3(12) . . ?
C50 C48 H48 106.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C51 H51 100.8 . . ?
C45 C51 H51A 100.6 . . ?
C52 C51 C45 111.4(16) . . ?
C52 C51 H51 100.8 . . ?
C52 C51 H51A 100.6 . . ?
C53 C51 C45 118(2) . . ?
C53 C51 H51 100.8 . . ?
C53 C51 C52 120(2) . . ?
C53' C51 C45 117(2) . . ?
C53' C51 H51A 100.6 . . ?
C53' C51 C52 122(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C53' H53D 109.5 . . ?
C51 C53' H53E 109.5 . . ?
C51 C53' H53F 109.5 . . ?
H53D C53' H53E 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C47 C54 H54 107.5 . . ?
C47 C54 C55 113.5(12) . . ?
C55 C54 H54 107.5 . . ?
C56 C54 C47 110.2(12) . . ?
C56 C54 H54 107.5 . . ?
C56 C54 C55 110.3(13) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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 C27 C28 78.6(13) . . . . ?
Th1 P1 C27 C32 -100.2(11) . . . . ?
Th1 P2 C42 C43 69.8(12) . . . . ?
Th1 P2 C42 C47 -111.5(10) . . . . ?
Th1 C1 C2 C3 70.9(11) . . . . ?
Th1 C1 C5 C4 -67.6(11) . . . . ?
Th1 C1 C6 C7 -131.3(15) . . . . ?
Th1 C1 C6 C8 109.2(12) . . . . ?
Th1 C1 C6 C9 -5.4(19) . . . . ?
Th1 C2 C3 C4 65.0(11) . . . . ?
Th1 C2 C3 C10 -121.3(14) . . . . ?
Th1 C3 C4 C5 71.8(10) . . . . ?
Th1 C3 C10 C11 -53.3(15) . . . . ?
Th1 C3 C10 C12 68.6(18) . . . . ?
Th1 C3 C10 C13 -171.3(11) . . . . ?
Th1 C4 C5 C1 69.5(10) . . . . ?
Th1 C14 C15 C16 69.7(8) . . . . ?
Th1 C14 C18 C17 -73.5(9) . . . . ?
Th1 C14 C19 C20 -64.9(16) . . . . ?
Th1 C14 C19 C21 58.1(16) . . . . ?
Th1 C14 C19 C22 175.4(11) . . . . ?
Th1 C15 C16 C17 65.0(8) . . . . ?
Th1 C15 C16 C23 -126.5(10) . . . . ?
Th1 C16 C17 C18 67.1(8) . . . . ?
Th1 C16 C23 C24 -158.0(9) . . . . ?
Th1 C16 C23 C25 84.6(11) . . . . ?
Th1 C16 C23 C26 -41.0(14) . . . . ?
Th1 C17 C18 C14 74.5(8) . . . . ?
P1 C27 C28 C29 -177.5(11) . . . . ?
P1 C27 C28 C33 8(2) . . . . ?
P1 C27 C32 C31 177.6(11) . . . . ?
P1 C27 C32 C39 -8(2) . . . . ?
P2 C42 C43 C44 177.1(11) . . . . ?
P2 C42 C43 C48 1.1(17) . . . . ?
P2 C42 C47 C46 -177.0(11) . . . . ?
P2 C42 C47 C54 1.3(17) . . . . ?
C1 C2 C3 Th1 -71.4(11) . . . . ?
C1 C2 C3 C4 -6.4(18) . . . . ?
C1 C2 C3 C10 167.4(13) . . . . ?
C2 C1 C5 Th1 67.4(10) . . . . ?
C2 C1 C5 C4 -0.1(16) . . . . ?
C2 C1 C6 C7 127(2) . . . . ?
C2 C1 C6 C8 7(2) . . . . ?
C2 C1 C6 C9 -107(2) . . . . ?
C2 C3 C4 Th1 -65.9(11) . . . . ?
C2 C3 C4 C5 5.9(17) . . . . ?
C2 C3 C10 C11 44(2) . . . . ?
C2 C3 C10 C12 166.3(15) . . . . ?
C2 C3 C10 C13 -74(2) . . . . ?
C3 C4 C5 Th1 -72.9(10) . . . . ?
C3 C4 C5 C1 -3.4(17) . . . . ?
C4 C3 C10 C11 -142.4(14) . . . . ?
C4 C3 C10 C12 -20(2) . . . . ?
C4 C3 C10 C13 99.6(16) . . . . ?
C5 C1 C2 Th1 -67.1(9) . . . . ?
C5 C1 C2 C3 3.8(16) . . . . ?
C5 C1 C6 C7 -43(2) . . . . ?
C5 C1 C6 C8 -162.5(13) . . . . ?
C5 C1 C6 C9 82.8(17) . . . . ?
C6 C1 C2 Th1 122.1(16) . . . . ?
C6 C1 C2 C3 -167.0(14) . . . . ?
C6 C1 C5 Th1 -119.8(11) . . . . ?
C6 C1 C5 C4 172.6(12) . . . . ?
C10 C3 C4 Th1 119.7(11) . . . . ?
C10 C3 C4 C5 -168.5(12) . . . . ?
C14 C15 C16 Th1 -68.4(9) . . . . ?
C14 C15 C16 C17 -3.4(13) . . . . ?
C14 C15 C16 C23 165.1(10) . . . . ?
C15 C14 C18 Th1 69.0(9) . . . . ?
C15 C14 C18 C17 -4.5(14) . . . . ?
C15 C14 C19 C20 -163.9(13) . . . . ?
C15 C14 C19 C21 -40.8(18) . . . . ?
C15 C14 C19 C22 76.5(17) . . . . ?
C15 C16 C17 Th1 -66.6(8) . . . . ?
C15 C16 C17 C18 0.6(13) . . . . ?
C15 C16 C23 C24 -61.0(14) . . . . ?
C15 C16 C23 C25 -178.3(11) . . . . ?
C15 C16 C23 C26 56.0(15) . . . . ?
C16 C17 C18 Th1 -72.0(8) . . . . ?
C16 C17 C18 C14 2.4(13) . . . . ?
C17 C16 C23 C24 105.3(14) . . . . ?
C17 C16 C23 C25 -12.1(16) . . . . ?
C17 C16 C23 C26 -137.7(12) . . . . ?
C18 C14 C15 Th1 -64.8(8) . . . . ?
C18 C14 C15 C16 4.8(14) . . . . ?
C18 C14 C19 C20 31(2) . . . . ?
C18 C14 C19 C21 154.0(13) . . . . ?
C18 C14 C19 C22 -88.7(18) . . . . ?
C19 C14 C15 Th1 127.2(12) . . . . ?
C19 C14 C15 C16 -163.1(11) . . . . ?
C19 C14 C18 Th1 -124.2(13) . . . . ?
C19 C14 C18 C17 162.3(13) . . . . ?
C23 C16 C17 Th1 125.5(10) . . . . ?
C23 C16 C17 C18 -167.4(10) . . . . ?
C27 C28 C29 C30 2(2) . . . . ?
C27 C28 C33 C34 87.2(17) . . . . ?
C27 C28 C33 C35 -149.2(15) . . . . ?
C27 C32 C39 C40 138.8(16) . . . . ?
C27 C32 C39 C41 -98.7(18) . . . . ?
C28 C27 C32 C31 -1(2) . . . . ?
C28 C27 C32 C39 173.3(14) . . . . ?
C28 C29 C30 C31 -5(3) . . . . ?
C28 C29 C30 C36 175.9(15) . . . . ?
C29 C28 C33 C34 -87.5(17) . . . . ?
C29 C28 C33 C35 36(2) . . . . ?
C29 C30 C31 C32 5(3) . . . . ?
C29 C30 C36 C37 40(3) . . . . ?
C29 C30 C36 C38 -61(2) . . . . ?
C29 C30 C36 C38' -113(2) . . . . ?
C30 C31 C32 C27 -2(2) . . . . ?
C30 C31 C32 C39 -176.4(15) . . . . ?
C31 C30 C36 C37 -139.9(18) . . . . ?
C31 C30 C36 C38 119.3(19) . . . . ?
C31 C30 C36 C38' 68(3) . . . . ?
C31 C32 C39 C40 -47(2) . . . . ?
C31 C32 C39 C41 75.7(19) . . . . ?
C32 C27 C28 C29 1(2) . . . . ?
C32 C27 C28 C33 -173.3(14) . . . . ?
C33 C28 C29 C30 176.4(15) . . . . ?
C36 C30 C31 C32 -175.8(15) . . . . ?
C42 C43 C44 C45 1(2) . . . . ?
C42 C43 C48 C49 -145.5(14) . . . . ?
C42 C43 C48 C50 87.9(16) . . . . ?
C42 C47 C54 C55 144.7(13) . . . . ?
C42 C47 C54 C56 -91.0(15) . . . . ?
C43 C42 C47 C46 1.7(19) . . . . ?
C43 C42 C47 C54 180.0(12) . . . . ?
C43 C44 C45 C46 -1(3) . . . . ?
C43 C44 C45 C51 -177.2(16) . . . . ?
C44 C43 C48 C49 39(2) . . . . ?
C44 C43 C48 C50 -88.1(17) . . . . ?
C44 C45 C46 C47 1(3) . . . . ?
C44 C45 C51 C52 79(2) . . . . ?
C44 C45 C51 C53 -66(3) . . . . ?
C44 C45 C51 C53' -134(3) . . . . ?
C45 C46 C47 C42 -1(2) . . . . ?
C45 C46 C47 C54 -179.7(14) . . . . ?
C46 C45 C51 C52 -97(2) . . . . ?
C46 C45 C51 C53 118(3) . . . . ?
C46 C45 C51 C53' 49(3) . . . . ?
C46 C47 C54 C55 -37.0(18) . . . . ?
C46 C47 C54 C56 87.2(16) . . . . ?
C47 C42 C43 C44 -2(2) . . . . ?
C47 C42 C43 C48 -177.6(12) . . . . ?
C48 C43 C44 C45 177.2(15) . . . . ?
C51 C45 C46 C47 177.2(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 13.396
_oxdiff_exptl_absorpt_empirical_full_min 0.391
####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1899192'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-02-25 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;
_audit_creation_date             2019-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H66 Cl P Th, C3 H3'
_chemical_formula_sum            'C44 H69 Cl P Th'
_chemical_formula_weight         896.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1Cl1K1P1Th1
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'
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                   10.3144(4)
_cell_length_b                   14.1787(5)
_cell_length_c                   16.4620(7)
_cell_angle_alpha                70.744(4)
_cell_angle_beta                 80.695(4)
_cell_angle_gamma                70.864(4)
_cell_volume                     2143.32(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7316
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.9180
_cell_measurement_theta_min      3.7280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.6a (Rigaku Oxford Diffraction, 2015)
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    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.1107
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15319
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.158
_diffrn_reflns_theta_min         3.455
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -16.00   1.00    1.00    --  -41.49  37.00 -60.00   44
  2  ω    -89.00  -5.00   1.00    1.00    --  -41.49 125.00-120.00   84
  3  ω   -109.00 -18.00   1.00    1.00    --  -41.49 -37.00 -30.00   91
  4  ω     23.00  96.00   1.00    1.00    --   41.49-125.00-150.00   73
  5  ω     42.00 136.00   1.00    1.00    --  107.19 -61.00-180.00   94
  6  ω     81.00 118.00   1.00    1.00    --  107.19-125.00-120.00   37
  7  ω     84.00 114.00   1.00    1.00    --  107.19-125.00  30.00   30
  8  ω     74.00 140.00   1.00    1.00    --  107.19 -77.00  60.00   66
  9  ω     62.00 142.00   1.00    1.00    --  107.19  15.00 -30.00   80
 10  ω    135.00 162.00   1.00    1.00    --  107.19  15.00 -90.00   27
 11  ω    150.00 178.00   1.00    1.00    --  107.19  45.00-150.00   28
 12  ω    152.00 177.00   1.00    1.00    --  107.19 125.00  30.00   25
 13  ω    109.00 169.00   1.00    1.00    --  107.19 125.00  90.00   60
 14  ω     80.00 176.00   1.00    1.00    --  107.19  61.00 150.00   96
 15  ω     75.00 124.00   1.00    1.00    --  107.19  15.00 -90.00   49
 16  ω     84.00 119.00   1.00    1.00    --  107.19  45.00-150.00   35
 17  ω     34.00 126.00   1.00    1.00    --  107.19 -45.00   0.00   92
 18  ω     35.00 108.00   1.00    1.00    --  107.19 -94.00  30.00   73
 19  ω    -66.00  33.00   1.00    1.00    --  -41.49  37.00 150.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1031927000
_diffrn_orient_matrix_UB_12      -0.0558989000
_diffrn_orient_matrix_UB_13      -0.0603763000
_diffrn_orient_matrix_UB_21      -0.1197328000
_diffrn_orient_matrix_UB_22      0.0076640000
_diffrn_orient_matrix_UB_23      -0.0492927000
_diffrn_orient_matrix_UB_31      0.0100173000
_diffrn_orient_matrix_UB_32      0.1064046000
_diffrn_orient_matrix_UB_33      -0.0615389000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                7263
_reflns_number_total             8345
_reflns_odcompleteness_completeness 99.96
_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 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (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         3.660
_refine_diff_density_min         -3.963
_refine_diff_density_rms         0.305
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         8345
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.087
_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)+80.9561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1851
_refine_special_details          ?
_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
 P1-H1
 1.3 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22A)
\\sim Ueq, Uanis(C23B) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C36B) \\sim Ueq, Uanis(C37A) \\sim Ueq,
Uanis(C37B) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C38B) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(P1) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C28) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C40) = Uanis(C41)
Uanis(C36A) = Uanis(C36B)
4. Others
 Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C36B)=Sof(H36B)=Sof(C37B)=
 Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C33(H33), C36A(H36A), C36B(H36B), C39(H39)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C29(H29), C31(H31),
 C42(H42), C43(H43), C44(H44)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22A(H22A,H22B,H22C), C23B(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C37A(H37A,H37B,H37C), C37B(H37D,H37E,H37F), C38A(H38A,H38B,H38C),
 C38B(H38D,H38E,H38F), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.85682(4) 0.86296(3) 0.81388(2) 0.01122(13) Uani 1 1 d . . . . .
Cl1 Cl 1.1146(3) 0.8406(2) 0.83449(19) 0.0212(6) Uani 1 1 d . . . . .
P1 P 0.8104(4) 1.0381(2) 0.6611(2) 0.0269(8) Uani 1 1 d D U . . .
C1 C 0.7425(12) 0.9748(10) 0.9367(7) 0.016(2) Uani 1 1 d . U . . .
C2 C 0.8423(13) 0.8824(10) 0.9806(8) 0.019(3) Uani 1 1 d . U . . .
H2 H 0.9247 0.8803 0.9982 0.022 Uiso 1 1 calc R . . . .
C3 C 0.7970(13) 0.7949(10) 0.9931(8) 0.019(3) Uani 1 1 d . U . . .
C4 C 0.6711(12) 0.8320(9) 0.9538(7) 0.015(2) Uani 1 1 d . U . . .
H4 H 0.6189 0.7905 0.9516 0.018 Uiso 1 1 calc R . . . .
C5 C 0.6361(13) 0.9421(10) 0.9182(8) 0.018(2) Uani 1 1 d . U . . .
H5 H 0.5584 0.9851 0.8883 0.021 Uiso 1 1 calc R . . . .
C6 C 0.7417(13) 1.0880(9) 0.9214(8) 0.016(2) Uani 1 1 d . U . . .
C7 C 0.7258(14) 1.1050(10) 1.0107(8) 0.022(3) Uani 1 1 d . U . . .
H7A H 0.6457 1.0875 1.0420 0.033 Uiso 1 1 calc GR . . . .
H7B H 0.7162 1.1768 1.0037 0.033 Uiso 1 1 calc GR . . . .
H7C H 0.8057 1.0610 1.0420 0.033 Uiso 1 1 calc GR . . . .
C8 C 0.6232(14) 1.1654(10) 0.8678(8) 0.023(3) Uani 1 1 d . U . . .
H8A H 0.6309 1.1520 0.8134 0.034 Uiso 1 1 calc GR . . . .
H8B H 0.6261 1.2352 0.8580 0.034 Uiso 1 1 calc GR . . . .
H8C H 0.5377 1.1578 0.8979 0.034 Uiso 1 1 calc GR . . . .
C9 C 0.8806(13) 1.1032(10) 0.8755(8) 0.018(2) Uani 1 1 d . U . . .
H9A H 0.9551 1.0496 0.9068 0.026 Uiso 1 1 calc GR . . . .
H9B H 0.8852 1.1706 0.8734 0.026 Uiso 1 1 calc GR . . . .
H9C H 0.8872 1.0989 0.8179 0.026 Uiso 1 1 calc GR . . . .
C10 C 0.8656(14) 0.6840(10) 1.0521(8) 0.022(3) Uani 1 1 d . U . . .
C11 C 1.0202(15) 0.6499(11) 1.0323(10) 0.030(3) Uani 1 1 d . U . . .
H11A H 1.0389 0.6411 0.9758 0.045 Uiso 1 1 calc GR . . . .
H11B H 1.0609 0.5849 1.0741 0.045 Uiso 1 1 calc GR . . . .
H11C H 1.0584 0.7022 1.0345 0.045 Uiso 1 1 calc GR . . . .
C12 C 0.8359(18) 0.6907(12) 1.1441(10) 0.037(4) Uani 1 1 d . U . . .
H12A H 0.8810 0.7365 1.1514 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.8694 0.6223 1.1838 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.7385 0.7175 1.1550 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.8033(16) 0.6043(10) 1.0417(9) 0.027(3) Uani 1 1 d . U . . .
H13A H 0.7054 0.6269 1.0522 0.041 Uiso 1 1 calc GR . . . .
H13B H 0.8409 0.5373 1.0822 0.041 Uiso 1 1 calc GR . . . .
H13C H 0.8248 0.5988 0.9842 0.041 Uiso 1 1 calc GR . . . .
C14 C 0.7246(11) 0.7813(8) 0.7256(7) 0.010(2) Uani 1 1 d . U . . .
C15 C 0.8430(12) 0.7952(9) 0.6721(8) 0.013(2) Uani 1 1 d . U . . .
H15 H 0.8416 0.8443 0.6181 0.016 Uiso 1 1 calc R . . . .
C16 C 0.9666(12) 0.7224(8) 0.7129(7) 0.012(2) Uani 1 1 d . U . . .
C17 C 0.9205(13) 0.6711(10) 0.7947(8) 0.022(3) Uani 1 1 d . U . . .
H17 H 0.9779 0.6233 0.8376 0.027 Uiso 1 1 calc R . . . .
C18 C 0.7757(12) 0.7008(9) 0.8040(8) 0.015(2) Uani 1 1 d . U . . .
H18 H 0.7226 0.6737 0.8518 0.018 Uiso 1 1 calc R . . . .
C19 C 0.5771(13) 0.8242(10) 0.7031(8) 0.019(3) Uani 1 1 d . U . . .
C20 C 0.5570(18) 0.9100(14) 0.6176(12) 0.048(4) Uani 1 1 d . U . . .
H20A H 0.5836 0.9673 0.6211 0.072 Uiso 1 1 calc GR . . . .
H20B H 0.4621 0.9337 0.6047 0.072 Uiso 1 1 calc GR . . . .
H20C H 0.6128 0.8832 0.5728 0.072 Uiso 1 1 calc GR . . . .
C21 C 0.5340(19) 0.7371(13) 0.6927(13) 0.048(4) Uani 1 1 d . U . . .
H21A H 0.6016 0.7025 0.6563 0.072 Uiso 1 1 calc GR . . . .
H21B H 0.4468 0.7655 0.6671 0.072 Uiso 1 1 calc GR . . . .
H21C H 0.5260 0.6878 0.7482 0.072 Uiso 1 1 calc GR . . . .
C22A C 0.489(3) 0.895(2) 0.7582(18) 0.019(6) Uani 0.49(2) 1 d . U P A 1
H22A H 0.5012 0.8575 0.8181 0.029 Uiso 0.49(2) 1 calc GR . P A 1
H22B H 0.3938 0.9134 0.7470 0.029 Uiso 0.49(2) 1 calc GR . P A 1
H22C H 0.5168 0.9568 0.7436 0.029 Uiso 0.49(2) 1 calc GR . P A 1
C23B C 0.485(3) 0.836(2) 0.7860(18) 0.024(6) Uani 0.51(2) 1 d . U P A 2
H23A H 0.5147 0.7734 0.8329 0.036 Uiso 0.51(2) 1 calc GR . P A 2
H23B H 0.3909 0.8467 0.7762 0.036 Uiso 0.51(2) 1 calc GR . P A 2
H23C H 0.4914 0.8945 0.8001 0.036 Uiso 0.51(2) 1 calc GR . P A 2
C23 C 1.1085(13) 0.7024(10) 0.6681(8) 0.019(3) Uani 1 1 d . U . . .
C24 C 1.1458(14) 0.8045(11) 0.6182(9) 0.025(3) Uani 1 1 d . U . . .
H24A H 1.0757 0.8500 0.5793 0.038 Uiso 1 1 calc GR . . . .
H24B H 1.2323 0.7882 0.5862 0.038 Uiso 1 1 calc GR . . . .
H24C H 1.1526 0.8386 0.6583 0.038 Uiso 1 1 calc GR . . . .
C25 C 1.1074(15) 0.6472(12) 0.6010(10) 0.032(3) Uani 1 1 d . U . . .
H25A H 1.0793 0.5855 0.6295 0.048 Uiso 1 1 calc GR . . . .
H25B H 1.1980 0.6282 0.5741 0.048 Uiso 1 1 calc GR . . . .
H25C H 1.0443 0.6939 0.5579 0.048 Uiso 1 1 calc GR . . . .
C26 C 1.2178(13) 0.6297(10) 0.7313(9) 0.023(3) Uani 1 1 d . U . . .
H26A H 1.2220 0.6633 0.7724 0.035 Uiso 1 1 calc GR . . . .
H26B H 1.3055 0.6140 0.7004 0.035 Uiso 1 1 calc GR . . . .
H26C H 1.1946 0.5661 0.7609 0.035 Uiso 1 1 calc GR . . . .
C27 C 0.8082(13) 1.1740(10) 0.6474(8) 0.018(2) Uani 1 1 d . U . . .
C28 C 0.6861(12) 1.2550(9) 0.6365(8) 0.015(2) Uani 1 1 d . U . . .
C29 C 0.6920(16) 1.3535(11) 0.6280(9) 0.028(3) Uani 1 1 d . U . . .
H29 H 0.6108 1.4084 0.6203 0.034 Uiso 1 1 calc R . . . .
C30 C 0.8142(18) 1.3748(12) 0.6305(10) 0.036(3) Uani 1 1 d . U . . .
C31 C 0.9318(16) 1.2938(11) 0.6399(9) 0.029(3) Uani 1 1 d . U . . .
H31 H 1.0145 1.3069 0.6395 0.035 Uiso 1 1 calc R . . . .
C32 C 0.9334(13) 1.1928(10) 0.6500(8) 0.020(3) Uani 1 1 d . U . . .
C33 C 0.5483(14) 1.2391(11) 0.6351(9) 0.024(3) Uani 1 1 d . U . . .
H33 H 0.5510 1.1694 0.6743 0.029 Uiso 1 1 calc R . . . .
C34 C 0.4264(18) 1.3176(14) 0.6668(11) 0.044(4) Uani 1 1 d . U . . .
H34A H 0.4453 1.3204 0.7210 0.066 Uiso 1 1 calc GR . . . .
H34B H 0.3452 1.2960 0.6740 0.066 Uiso 1 1 calc GR . . . .
H34C H 0.4123 1.3855 0.6253 0.066 Uiso 1 1 calc GR . . . .
C35 C 0.5261(15) 1.2395(11) 0.5443(8) 0.027(3) Uani 1 1 d . U . . .
H35A H 0.5182 1.3078 0.5045 0.040 Uiso 1 1 calc GR . . . .
H35B H 0.4435 1.2215 0.5462 0.040 Uiso 1 1 calc GR . . . .
H35C H 0.6030 1.1893 0.5257 0.040 Uiso 1 1 calc GR . . . .
C36A C 0.777(3) 1.497(2) 0.6203(16) 0.016(4) Uani 0.49(2) 1 d . U P A 1
H36A H 0.6770 1.5296 0.6216 0.020 Uiso 0.49(2) 1 calc R . P A 1
C36B C 0.850(3) 1.4702(19) 0.6328(15) 0.016(4) Uani 0.51(2) 1 d . U P A 2
H36B H 0.9489 1.4591 0.6224 0.020 Uiso 0.51(2) 1 calc R . P A 2
C37A C 0.836(4) 1.502(3) 0.695(2) 0.024(8) Uani 0.49(2) 1 d . U P A 1
H37A H 0.7829 1.4788 0.7473 0.035 Uiso 0.49(2) 1 calc GR . P A 1
H37B H 0.8337 1.5730 0.6873 0.035 Uiso 0.49(2) 1 calc GR . P A 1
H37C H 0.9294 1.4582 0.6999 0.035 Uiso 0.49(2) 1 calc GR . P A 1
C37B C 0.803(4) 1.488(3) 0.721(2) 0.031(8) Uani 0.51(2) 1 d . U P A 2
H37D H 0.7064 1.4954 0.7319 0.047 Uiso 0.51(2) 1 calc GR . P A 2
H37E H 0.8194 1.5512 0.7207 0.047 Uiso 0.51(2) 1 calc GR . P A 2
H37F H 0.8533 1.4302 0.7645 0.047 Uiso 0.51(2) 1 calc GR . P A 2
C38A C 0.845(3) 1.550(2) 0.5365(19) 0.023(6) Uani 0.49(2) 1 d . U P A 1
H38A H 0.9424 1.5181 0.5368 0.034 Uiso 0.49(2) 1 calc GR . P A 1
H38B H 0.8243 1.6229 0.5306 0.034 Uiso 0.49(2) 1 calc GR . P A 1
H38C H 0.8102 1.5423 0.4890 0.034 Uiso 0.49(2) 1 calc GR . P A 1
C38B C 0.776(4) 1.560(2) 0.561(2) 0.034(7) Uani 0.51(2) 1 d . U P A 2
H38D H 0.8020 1.5428 0.5076 0.050 Uiso 0.51(2) 1 calc GR . P A 2
H38E H 0.7992 1.6214 0.5567 0.050 Uiso 0.51(2) 1 calc GR . P A 2
H38F H 0.6781 1.5722 0.5727 0.050 Uiso 0.51(2) 1 calc GR . P A 2
C39 C 1.0705(15) 1.1070(12) 0.6602(9) 0.031(3) Uani 1 1 d . U . . .
H39 H 1.0510 1.0412 0.6935 0.037 Uiso 1 1 calc R . . . .
C40 C 1.1353(18) 1.0948(15) 0.5734(11) 0.047(3) Uani 1 1 d . U . . .
H40A H 1.0715 1.0829 0.5441 0.071 Uiso 1 1 calc GR . . . .
H40B H 1.2172 1.0364 0.5817 0.071 Uiso 1 1 calc GR . . . .
H40C H 1.1582 1.1573 0.5393 0.071 Uiso 1 1 calc GR . . . .
C41 C 1.1708(18) 1.1219(15) 0.7097(11) 0.047(3) Uani 1 1 d . U . . .
H41A H 1.1950 1.1846 0.6780 0.071 Uiso 1 1 calc GR . . . .
H41B H 1.2521 1.0630 0.7175 0.071 Uiso 1 1 calc GR . . . .
H41C H 1.1286 1.1275 0.7651 0.071 Uiso 1 1 calc GR . . . .
C42 C 0.5131(16) 0.4810(12) 0.0866(10) 0.033(3) Uani 1 1 d . U . . .
H42 H 0.5206 0.4679 0.1451 0.040 Uiso 1 1 calc R . . . .
C43 C 0.6026(17) 0.4153(13) 0.0433(11) 0.038(4) Uani 1 1 d . U . . .
H43 H 0.6724 0.3589 0.0721 0.046 Uiso 1 1 calc R . . . .
C44 C 0.5887(18) 0.4329(13) -0.0429(11) 0.039(4) Uani 1 1 d . U . . .
H44 H 0.6475 0.3872 -0.0718 0.047 Uiso 1 1 calc R . . . .
H1 H 0.89(3) 1.03(3) 0.591(14) 0.3(2) Uiso 1 1 d 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
Th1 Cl1 2.637(3) . ?
Th1 P1 2.865(3) . ?
Th1 C1 2.848(12) . ?
Th1 C2 2.823(12) . ?
Th1 C3 2.818(12) . ?
Th1 C4 2.762(12) . ?
Th1 C5 2.779(12) . ?
Th1 C14 2.846(11) . ?
Th1 C15 2.841(12) . ?
Th1 C16 2.849(11) . ?
Th1 C17 2.695(14) . ?
Th1 C18 2.751(11) . ?
P1 C27 1.858(13) . ?
P1 H1 1.300(11) . ?
C1 C2 1.425(17) . ?
C1 C5 1.431(16) . ?
C1 C6 1.538(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.408(17) . ?
C3 C4 1.408(17) . ?
C3 C10 1.550(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.541(17) . ?
C6 C8 1.519(17) . ?
C6 C9 1.554(17) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.521(19) . ?
C10 C12 1.524(19) . ?
C10 C13 1.535(19) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.414(16) . ?
C14 C18 1.450(16) . ?
C14 C19 1.499(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.449(16) . ?
C16 C17 1.395(17) . ?
C16 C23 1.511(17) . ?
C17 H17 0.9300 . ?
C17 C18 1.410(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.52(2) . ?
C19 C21 1.509(19) . ?
C19 C22A 1.54(3) . ?
C19 C23B 1.56(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23B H23A 0.9600 . ?
C23B H23B 0.9600 . ?
C23B H23C 0.9600 . ?
C23 C24 1.548(18) . ?
C23 C25 1.552(18) . ?
C23 C26 1.525(17) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.388(17) . ?
C27 C32 1.411(17) . ?
C28 C29 1.377(17) . ?
C28 C33 1.515(17) . ?
C29 H29 0.9300 . ?
C29 C30 1.40(2) . ?
C30 C31 1.36(2) . ?
C30 C36A 1.61(3) . ?
C30 C36B 1.53(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(18) . ?
C32 C39 1.524(19) . ?
C33 H33 0.9800 . ?
C33 C34 1.53(2) . ?
C33 C35 1.547(18) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36A H36A 0.9800 . ?
C36A C37A 1.49(4) . ?
C36A C38A 1.52(4) . ?
C36B H36B 0.9800 . ?
C36B C37B 1.53(4) . ?
C36B C38B 1.50(4) . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.52(2) . ?
C39 C41 1.52(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9300 . ?
C42 C43 1.38(2) . ?
C42 C44 1.39(2) 2_665 ?
C43 H43 0.9300 . ?
C43 C44 1.38(2) . ?
C44 C42 1.39(2) 2_665 ?
C44 H44 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
Cl1 Th1 P1 99.65(11) . . ?
Cl1 Th1 C1 95.2(2) . . ?
Cl1 Th1 C2 77.5(3) . . ?
Cl1 Th1 C3 92.3(3) . . ?
Cl1 Th1 C4 121.1(3) . . ?
Cl1 Th1 C5 123.6(3) . . ?
Cl1 Th1 C14 134.9(2) . . ?
Cl1 Th1 C15 110.0(2) . . ?
Cl1 Th1 C16 86.0(2) . . ?
Cl1 Th1 C17 92.5(3) . . ?
Cl1 Th1 C18 121.8(3) . . ?
C1 Th1 P1 97.9(3) . . ?
C1 Th1 C16 170.8(3) . . ?
C2 Th1 P1 123.3(3) . . ?
C2 Th1 C1 29.1(3) . . ?
C2 Th1 C14 137.5(3) . . ?
C2 Th1 C15 163.9(3) . . ?
C2 Th1 C16 143.9(3) . . ?
C3 Th1 P1 145.2(3) . . ?
C3 Th1 C1 48.2(4) . . ?
C3 Th1 C2 28.9(4) . . ?
C3 Th1 C14 110.7(3) . . ?
C3 Th1 C15 135.0(3) . . ?
C3 Th1 C16 122.7(3) . . ?
C4 Th1 P1 125.6(3) . . ?
C4 Th1 C1 48.2(3) . . ?
C4 Th1 C2 47.7(4) . . ?
C4 Th1 C3 29.2(3) . . ?
C4 Th1 C5 29.6(3) . . ?
C4 Th1 C14 90.2(3) . . ?
C4 Th1 C15 118.8(3) . . ?
C4 Th1 C16 123.8(3) . . ?
C5 Th1 P1 98.7(3) . . ?
C5 Th1 C1 29.4(3) . . ?
C5 Th1 C2 48.3(4) . . ?
C5 Th1 C3 48.7(4) . . ?
C5 Th1 C14 99.9(3) . . ?
C5 Th1 C15 126.4(3) . . ?
C5 Th1 C16 146.3(3) . . ?
C14 Th1 P1 83.4(2) . . ?
C14 Th1 C1 129.2(3) . . ?
C14 Th1 C16 48.9(3) . . ?
C15 Th1 P1 70.5(2) . . ?
C15 Th1 C1 153.5(3) . . ?
C15 Th1 C14 28.8(3) . . ?
C15 Th1 C16 29.5(3) . . ?
C16 Th1 P1 90.8(2) . . ?
C17 Th1 P1 117.4(3) . . ?
C17 Th1 C1 141.9(4) . . ?
C17 Th1 C2 119.2(4) . . ?
C17 Th1 C3 94.3(4) . . ?
C17 Th1 C4 96.6(4) . . ?
C17 Th1 C5 123.9(4) . . ?
C17 Th1 C14 49.1(3) . . ?
C17 Th1 C15 47.9(3) . . ?
C17 Th1 C16 29.0(4) . . ?
C17 Th1 C18 30.0(4) . . ?
C18 Th1 P1 113.1(3) . . ?
C18 Th1 C1 124.1(3) . . ?
C18 Th1 C2 115.8(4) . . ?
C18 Th1 C3 86.9(4) . . ?
C18 Th1 C4 76.1(4) . . ?
C18 Th1 C5 98.1(4) . . ?
C18 Th1 C14 30.0(3) . . ?
C18 Th1 C15 48.1(3) . . ?
C18 Th1 C16 48.8(3) . . ?
Th1 P1 H1 119(10) . . ?
C27 P1 Th1 128.1(4) . . ?
C27 P1 H1 95(10) . . ?
C2 C1 Th1 74.5(7) . . ?
C2 C1 C5 106.7(11) . . ?
C2 C1 C6 126.4(11) . . ?
C5 C1 Th1 72.6(7) . . ?
C5 C1 C6 126.6(11) . . ?
C6 C1 Th1 123.3(8) . . ?
Th1 C2 H2 115.0 . . ?
C1 C2 Th1 76.4(7) . . ?
C1 C2 H2 125.2 . . ?
C3 C2 Th1 75.4(7) . . ?
C3 C2 C1 109.5(11) . . ?
C3 C2 H2 125.2 . . ?
C2 C3 Th1 75.7(7) . . ?
C2 C3 C4 106.8(11) . . ?
C2 C3 C10 124.1(11) . . ?
C4 C3 Th1 73.2(7) . . ?
C4 C3 C10 128.4(12) . . ?
C10 C3 Th1 124.0(8) . . ?
Th1 C4 H4 113.4 . . ?
C3 C4 Th1 77.6(7) . . ?
C3 C4 H4 125.2 . . ?
C3 C4 C5 109.6(11) . . ?
C5 C4 Th1 75.9(7) . . ?
C5 C4 H4 125.2 . . ?
Th1 C5 H5 113.6 . . ?
C1 C5 Th1 78.0(7) . . ?
C1 C5 H5 126.4 . . ?
C4 C5 Th1 74.5(7) . . ?
C4 C5 C1 107.2(11) . . ?
C4 C5 H5 126.4 . . ?
C1 C6 C7 107.0(10) . . ?
C1 C6 C9 109.6(10) . . ?
C7 C6 C9 109.2(10) . . ?
C8 C6 C1 111.0(10) . . ?
C8 C6 C7 109.9(10) . . ?
C8 C6 C9 110.1(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C3 111.5(11) . . ?
C11 C10 C12 109.5(12) . . ?
C11 C10 C13 109.3(11) . . ?
C12 C10 C3 106.0(11) . . ?
C12 C10 C13 109.9(12) . . ?
C13 C10 C3 110.5(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Th1 75.4(6) . . ?
C15 C14 C18 105.4(10) . . ?
C15 C14 C19 128.6(10) . . ?
C18 C14 Th1 71.4(6) . . ?
C18 C14 C19 125.1(10) . . ?
C19 C14 Th1 125.9(7) . . ?
Th1 C15 H15 115.8 . . ?
C14 C15 Th1 75.8(6) . . ?
C14 C15 H15 124.6 . . ?
C14 C15 C16 110.8(10) . . ?
C16 C15 Th1 75.5(6) . . ?
C16 C15 H15 124.6 . . ?
C15 C16 Th1 74.9(6) . . ?
C15 C16 C23 124.7(11) . . ?
C17 C16 Th1 69.4(7) . . ?
C17 C16 C15 104.7(10) . . ?
C17 C16 C23 130.3(11) . . ?
C23 C16 Th1 125.5(7) . . ?
Th1 C17 H17 109.0 . . ?
C16 C17 Th1 81.6(7) . . ?
C16 C17 H17 124.3 . . ?
C16 C17 C18 111.3(11) . . ?
C18 C17 Th1 77.2(7) . . ?
C18 C17 H17 124.3 . . ?
Th1 C18 H18 114.6 . . ?
C14 C18 Th1 78.6(6) . . ?
C14 C18 H18 126.2 . . ?
C17 C18 Th1 72.8(7) . . ?
C17 C18 C14 107.5(10) . . ?
C17 C18 H18 126.2 . . ?
C14 C19 C20 112.1(11) . . ?
C14 C19 C21 108.1(11) . . ?
C14 C19 C22A 112.0(13) . . ?
C14 C19 C23B 108.7(13) . . ?
C20 C19 C22A 95.6(15) . . ?
C20 C19 C23B 122.6(16) . . ?
C21 C19 C20 106.5(13) . . ?
C21 C19 C22A 121.8(16) . . ?
C21 C19 C23B 97.0(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22A H22A 109.5 . . ?
C19 C22A H22B 109.5 . . ?
C19 C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C19 C23B H23A 109.5 . . ?
C19 C23B H23B 109.5 . . ?
C19 C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C16 C23 C24 112.6(10) . . ?
C16 C23 C25 106.8(10) . . ?
C16 C23 C26 111.4(10) . . ?
C24 C23 C25 107.4(11) . . ?
C26 C23 C24 110.2(10) . . ?
C26 C23 C25 108.1(11) . . ?
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 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P1 120.9(9) . . ?
C28 C27 C32 120.6(11) . . ?
C32 C27 P1 118.5(10) . . ?
C27 C28 C33 122.9(11) . . ?
C29 C28 C27 117.7(12) . . ?
C29 C28 C33 119.3(12) . . ?
C28 C29 H29 118.4 . . ?
C28 C29 C30 123.1(14) . . ?
C30 C29 H29 118.4 . . ?
C29 C30 C36A 107.7(16) . . ?
C29 C30 C36B 134.6(17) . . ?
C31 C30 C29 117.4(14) . . ?
C31 C30 C36A 134.9(17) . . ?
C31 C30 C36B 107.8(16) . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.7(14) . . ?
C32 C31 H31 118.7 . . ?
C27 C32 C39 122.6(12) . . ?
C31 C32 C27 118.5(12) . . ?
C31 C32 C39 118.9(12) . . ?
C28 C33 H33 107.1 . . ?
C28 C33 C34 113.8(12) . . ?
C28 C33 C35 110.7(11) . . ?
C34 C33 H33 107.1 . . ?
C34 C33 C35 110.7(12) . . ?
C35 C33 H33 107.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36A H36A 110.7 . . ?
C37A C36A C30 105(2) . . ?
C37A C36A H36A 110.7 . . ?
C37A C36A C38A 110(2) . . ?
C38A C36A C30 109(2) . . ?
C38A C36A H36A 110.7 . . ?
C30 C36B H36B 109.8 . . ?
C30 C36B C37B 110(2) . . ?
C37B C36B H36B 109.8 . . ?
C38B C36B C30 106(2) . . ?
C38B C36B H36B 109.8 . . ?
C38B C36B C37B 112(3) . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C36A C38A H38A 109.5 . . ?
C36A C38A H38B 109.5 . . ?
C36A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C36B C38B H38D 109.5 . . ?
C36B C38B H38E 109.5 . . ?
C36B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C32 C39 H39 107.0 . . ?
C40 C39 C32 110.9(12) . . ?
C40 C39 H39 107.0 . . ?
C40 C39 C41 110.9(14) . . ?
C41 C39 C32 113.6(13) . . ?
C41 C39 H39 107.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C44 120.0(16) . 2_665 ?
C44 C42 H42 120.0 2_665 . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(16) . . ?
C44 C43 H43 120.0 . . ?
C42 C44 H44 120.0 2_665 . ?
C43 C44 C42 120.0(16) . 2_665 ?
C43 C44 H44 120.0 . . ?

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 C27 C28 -108.8(10) . . . . ?
Th1 P1 C27 C32 70.0(11) . . . . ?
Th1 C1 C2 C3 -68.8(9) . . . . ?
Th1 C1 C5 C4 69.4(8) . . . . ?
Th1 C1 C6 C7 -158.3(8) . . . . ?
Th1 C1 C6 C8 81.9(11) . . . . ?
Th1 C1 C6 C9 -40.0(12) . . . . ?
Th1 C2 C3 C4 -67.1(8) . . . . ?
Th1 C2 C3 C10 121.6(12) . . . . ?
Th1 C3 C4 C5 -69.9(9) . . . . ?
Th1 C3 C10 C11 45.0(14) . . . . ?
Th1 C3 C10 C12 164.2(9) . . . . ?
Th1 C3 C10 C13 -76.8(13) . . . . ?
Th1 C4 C5 C1 -71.8(8) . . . . ?
Th1 C14 C15 C16 68.2(8) . . . . ?
Th1 C14 C18 C17 -67.7(9) . . . . ?
Th1 C14 C19 C20 86.7(13) . . . . ?
Th1 C14 C19 C21 -156.2(10) . . . . ?
Th1 C14 C19 C22A -19.4(18) . . . . ?
Th1 C14 C19 C23B -51.9(16) . . . . ?
Th1 C15 C16 C17 63.4(8) . . . . ?
Th1 C15 C16 C23 -123.1(11) . . . . ?
Th1 C16 C17 C18 72.7(10) . . . . ?
Th1 C16 C23 C24 -46.2(13) . . . . ?
Th1 C16 C23 C25 -163.9(8) . . . . ?
Th1 C16 C23 C26 78.2(12) . . . . ?
Th1 C17 C18 C14 71.7(8) . . . . ?
P1 C27 C28 C29 179.1(10) . . . . ?
P1 C27 C28 C33 0.1(17) . . . . ?
P1 C27 C32 C31 -180.0(10) . . . . ?
P1 C27 C32 C39 2.4(17) . . . . ?
C1 C2 C3 Th1 69.5(9) . . . . ?
C1 C2 C3 C4 2.4(14) . . . . ?
C1 C2 C3 C10 -168.9(11) . . . . ?
C2 C1 C5 Th1 -67.2(8) . . . . ?
C2 C1 C5 C4 2.1(14) . . . . ?
C2 C1 C6 C7 -63.3(15) . . . . ?
C2 C1 C6 C8 176.8(12) . . . . ?
C2 C1 C6 C9 54.9(15) . . . . ?
C2 C3 C4 Th1 68.9(9) . . . . ?
C2 C3 C4 C5 -1.0(14) . . . . ?
C2 C3 C10 C11 -50.5(17) . . . . ?
C2 C3 C10 C12 68.6(16) . . . . ?
C2 C3 C10 C13 -172.3(12) . . . . ?
C3 C4 C5 Th1 71.1(9) . . . . ?
C3 C4 C5 C1 -0.7(14) . . . . ?
C4 C3 C10 C11 140.1(13) . . . . ?
C4 C3 C10 C12 -100.7(15) . . . . ?
C4 C3 C10 C13 18.3(18) . . . . ?
C5 C1 C2 Th1 66.0(8) . . . . ?
C5 C1 C2 C3 -2.8(14) . . . . ?
C5 C1 C6 C7 109.3(13) . . . . ?
C5 C1 C6 C8 -10.6(17) . . . . ?
C5 C1 C6 C9 -132.5(12) . . . . ?
C6 C1 C2 Th1 -120.2(12) . . . . ?
C6 C1 C2 C3 171.0(11) . . . . ?
C6 C1 C5 Th1 119.0(11) . . . . ?
C6 C1 C5 C4 -171.7(11) . . . . ?
C10 C3 C4 Th1 -120.3(13) . . . . ?
C10 C3 C4 C5 169.8(12) . . . . ?
C14 C15 C16 Th1 -68.4(8) . . . . ?
C14 C15 C16 C17 -4.9(13) . . . . ?
C14 C15 C16 C23 168.6(10) . . . . ?
C15 C14 C18 Th1 68.3(7) . . . . ?
C15 C14 C18 C17 0.6(13) . . . . ?
C15 C14 C19 C20 -13.7(18) . . . . ?
C15 C14 C19 C21 103.4(15) . . . . ?
C15 C14 C19 C22A -119.8(17) . . . . ?
C15 C14 C19 C23B -152.4(15) . . . . ?
C15 C16 C17 Th1 -67.3(8) . . . . ?
C15 C16 C17 C18 5.3(14) . . . . ?
C15 C16 C23 C24 49.9(15) . . . . ?
C15 C16 C23 C25 -67.8(15) . . . . ?
C15 C16 C23 C26 174.3(11) . . . . ?
C16 C17 C18 Th1 -75.6(10) . . . . ?
C16 C17 C18 C14 -3.9(15) . . . . ?
C17 C16 C23 C24 -138.4(13) . . . . ?
C17 C16 C23 C25 104.0(15) . . . . ?
C17 C16 C23 C26 -13.9(18) . . . . ?
C18 C14 C15 Th1 -65.5(7) . . . . ?
C18 C14 C15 C16 2.7(12) . . . . ?
C18 C14 C19 C20 178.3(13) . . . . ?
C18 C14 C19 C21 -64.6(16) . . . . ?
C18 C14 C19 C22A 72.2(18) . . . . ?
C18 C14 C19 C23B 39.6(18) . . . . ?
C19 C14 C15 Th1 124.6(12) . . . . ?
C19 C14 C15 C16 -167.2(11) . . . . ?
C19 C14 C18 Th1 -121.4(11) . . . . ?
C19 C14 C18 C17 170.9(11) . . . . ?
C23 C16 C17 Th1 119.7(12) . . . . ?
C23 C16 C17 C18 -167.7(11) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C27 C28 C33 C34 151.2(13) . . . . ?
C27 C28 C33 C35 -83.4(15) . . . . ?
C27 C32 C39 C40 86.8(17) . . . . ?
C27 C32 C39 C41 -147.5(14) . . . . ?
C28 C27 C32 C31 -1.2(19) . . . . ?
C28 C27 C32 C39 -178.8(12) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C28 C29 C30 C36A -178.8(15) . . . . ?
C28 C29 C30 C36B -172.1(18) . . . . ?
C29 C28 C33 C34 -27.7(17) . . . . ?
C29 C28 C33 C35 97.6(14) . . . . ?
C29 C30 C31 C32 -2(2) . . . . ?
C29 C30 C36A C37A 126(2) . . . . ?
C29 C30 C36A C38A -115(2) . . . . ?
C29 C30 C36B C37B 71(3) . . . . ?
C29 C30 C36B C38B -50(3) . . . . ?
C30 C31 C32 C27 2(2) . . . . ?
C30 C31 C32 C39 -180.0(14) . . . . ?
C31 C30 C36A C37A -54(3) . . . . ?
C31 C30 C36A C38A 64(3) . . . . ?
C31 C30 C36B C37B -103(2) . . . . ?
C31 C30 C36B C38B 136(2) . . . . ?
C31 C32 C39 C40 -90.8(16) . . . . ?
C31 C32 C39 C41 34.9(19) . . . . ?
C32 C27 C28 C29 0.3(18) . . . . ?
C32 C27 C28 C33 -178.7(12) . . . . ?
C33 C28 C29 C30 178.6(13) . . . . ?
C36A C30 C31 C32 177.9(18) . . . . ?
C36B C30 C31 C32 172.7(15) . . . . ?
C42 C43 C44 C42 2(3) . . . 2_665 ?
C44 C42 C43 C44 -2(3) 2_665 . . . ?

_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 1.612
_oxdiff_exptl_absorpt_empirical_full_min 0.668
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1899195'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-02-25 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;
_audit_creation_date             2018-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H98 N2 P2 Th'
_chemical_formula_sum            'C63 H98 N2 P2 Th'
_chemical_formula_weight         1177.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1P1Th1
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'
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/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                   12.52240(10)
_cell_length_b                   24.7325(2)
_cell_length_c                   20.3311(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.5600(10)
_cell_angle_gamma                90
_cell_volume                     6094.53(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13083
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.9540
_cell_measurement_theta_min      4.1510
_shelx_estimated_absorpt_T_max   0.478
_shelx_estimated_absorpt_T_min   0.276
_exptl_absorpt_coefficient_mu    8.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24544
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.993
_diffrn_reflns_theta_min         4.062
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  30.00   1.00    2.15    --  -41.49  37.00 150.00   92
  2  ω   -113.00 -18.00   1.00    2.15    --  -41.49 -37.00 -30.00   95
  3  ω    -27.00  -2.00   1.00    2.15    --  -41.49 125.00-150.00   25
  4  ω     37.00  75.00   1.00    2.15    --   41.49-125.00-180.00   38
  5  ω     76.00 103.00   1.00    3.00    --  104.69  61.00-180.00   27
  6  ω     84.00 176.00   1.00    3.00    --  104.69  45.00 120.00   92
  7  ω    100.00 132.00   1.00    3.00    --  104.69 125.00-180.00   32
  8  ω     30.00 134.00   1.00    3.00    --  104.69 -77.00  30.00  104
  9  ω     95.00 178.00   1.00    3.00    --  104.69 125.00  60.00   83
 10  ω     79.00 168.00   1.00    3.00    --  104.69  61.00 150.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0036343000
_diffrn_orient_matrix_UB_12      -0.0034247000
_diffrn_orient_matrix_UB_13      0.0750623000
_diffrn_orient_matrix_UB_21      -0.0359001000
_diffrn_orient_matrix_UB_22      0.0596768000
_diffrn_orient_matrix_UB_23      -0.0021570000
_diffrn_orient_matrix_UB_31      -0.1218951000
_diffrn_orient_matrix_UB_32      -0.0174935000
_diffrn_orient_matrix_UB_33      -0.0221354000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                10289
_reflns_number_total             11679
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    ?
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.018
_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)+(0.0235P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0584
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C33(H33), C36(H36), C39(H39), C48(H48), C51(H51), C54(H54)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C29(H29), C31(H31),
 C44(H44), C46(H46), C57(H57), C58(H58), C60(H60), C61(H61)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.9171(2) 0.59149(13) 0.72642(15) 0.0141(6) Uani 1 1 d . . . . .
C2 C 0.8766(2) 0.63455(13) 0.68073(15) 0.0139(6) Uani 1 1 d . . . . .
H2 H 0.8276 0.6305 0.6383 0.017 Uiso 1 1 calc R . . . .
C3 C 0.9212(2) 0.68443(13) 0.70908(14) 0.0140(6) Uani 1 1 d . . . . .
C4 C 0.9872(2) 0.67257(13) 0.77523(14) 0.0135(6) Uani 1 1 d . . . . .
H4 H 1.0256 0.6977 0.8064 0.016 Uiso 1 1 calc R . . . .
C5 C 0.9845(2) 0.61616(13) 0.78565(14) 0.0141(6) Uani 1 1 d . . . . .
H5 H 1.0210 0.5980 0.8250 0.017 Uiso 1 1 calc R . . . .
C6 C 0.9147(3) 0.53157(13) 0.70917(15) 0.0163(6) Uani 1 1 d . . . . .
C7 C 0.9142(3) 0.49628(13) 0.77071(16) 0.0187(7) Uani 1 1 d . . . . .
H7A H 0.9754 0.5060 0.8078 0.028 Uiso 1 1 calc GR . . . .
H7B H 0.9203 0.4590 0.7592 0.028 Uiso 1 1 calc GR . . . .
H7C H 0.8465 0.5018 0.7838 0.028 Uiso 1 1 calc GR . . . .
C8 C 1.0204(3) 0.51936(14) 0.68675(17) 0.0231(7) Uani 1 1 d . . . . .
H8A H 1.0206 0.5400 0.6468 0.035 Uiso 1 1 calc GR . . . .
H8B H 1.0231 0.4815 0.6769 0.035 Uiso 1 1 calc GR . . . .
H8C H 1.0835 0.5289 0.7226 0.035 Uiso 1 1 calc GR . . . .
C9 C 0.8153(3) 0.51712(13) 0.65059(16) 0.0197(7) Uani 1 1 d . . . . .
H9A H 0.7484 0.5262 0.6630 0.030 Uiso 1 1 calc GR . . . .
H9B H 0.8161 0.4791 0.6414 0.030 Uiso 1 1 calc GR . . . .
H9C H 0.8190 0.5371 0.6107 0.030 Uiso 1 1 calc GR . . . .
C10 C 0.9178(3) 0.73753(13) 0.67044(14) 0.0151(6) Uani 1 1 d . . . . .
C11 C 0.9640(3) 0.72618(14) 0.60799(16) 0.0218(7) Uani 1 1 d . . . . .
H11A H 1.0368 0.7112 0.6228 0.033 Uiso 1 1 calc GR . . . .
H11B H 0.9671 0.7593 0.5840 0.033 Uiso 1 1 calc GR . . . .
H11C H 0.9168 0.7010 0.5784 0.033 Uiso 1 1 calc GR . . . .
C12 C 0.8001(3) 0.75934(14) 0.64555(15) 0.0199(7) Uani 1 1 d . . . . .
H12A H 0.7545 0.7326 0.6178 0.030 Uiso 1 1 calc GR . . . .
H12B H 0.8009 0.7916 0.6193 0.030 Uiso 1 1 calc GR . . . .
H12C H 0.7713 0.7675 0.6839 0.030 Uiso 1 1 calc GR . . . .
C13 C 0.9898(3) 0.78083(14) 0.71423(16) 0.0233(7) Uani 1 1 d . . . . .
H13A H 0.9619 0.7884 0.7531 0.035 Uiso 1 1 calc GR . . . .
H13B H 0.9882 0.8132 0.6880 0.035 Uiso 1 1 calc GR . . . .
H13C H 1.0643 0.7680 0.7290 0.035 Uiso 1 1 calc GR . . . .
C14 C 0.8897(3) 0.61735(13) 0.93582(14) 0.0133(6) Uani 1 1 d . . . . .
C15 C 0.8223(3) 0.66242(12) 0.94171(14) 0.0136(6) Uani 1 1 d . . . . .
H15 H 0.8482 0.6961 0.9589 0.016 Uiso 1 1 calc R . . . .
C16 C 0.7092(2) 0.64808(13) 0.91728(14) 0.0132(6) Uani 1 1 d . . . . .
C17 C 0.7070(2) 0.59446(13) 0.89320(14) 0.0135(6) Uani 1 1 d . . . . .
H17 H 0.6440 0.5746 0.8737 0.016 Uiso 1 1 calc R . . . .
C18 C 0.8180(2) 0.57597(13) 0.90380(14) 0.0140(6) Uani 1 1 d . . . . .
H18 H 0.8394 0.5422 0.8916 0.017 Uiso 1 1 calc R . . . .
C19 C 1.0099(3) 0.61207(13) 0.97654(14) 0.0158(6) Uani 1 1 d . . . . .
C20 C 1.0653(3) 0.56020(14) 0.96008(16) 0.0211(7) Uani 1 1 d . . . . .
H20A H 1.0168 0.5300 0.9594 0.032 Uiso 1 1 calc GR . . . .
H20B H 1.1329 0.5544 0.9941 0.032 Uiso 1 1 calc GR . . . .
H20C H 1.0809 0.5638 0.9164 0.032 Uiso 1 1 calc GR . . . .
C21 C 1.0063(3) 0.60828(14) 1.05213(15) 0.0205(7) Uani 1 1 d . . . . .
H21A H 0.9722 0.6402 1.0644 0.031 Uiso 1 1 calc GR . . . .
H21B H 1.0801 0.6053 1.0803 0.031 Uiso 1 1 calc GR . . . .
H21C H 0.9645 0.5770 1.0584 0.031 Uiso 1 1 calc GR . . . .
C22 C 1.0804(3) 0.66105(14) 0.96814(17) 0.0231(7) Uani 1 1 d . . . . .
H22A H 1.0815 0.6645 0.9213 0.035 Uiso 1 1 calc GR . . . .
H22B H 1.1543 0.6561 0.9955 0.035 Uiso 1 1 calc GR . . . .
H22C H 1.0495 0.6932 0.9824 0.035 Uiso 1 1 calc GR . . . .
C23 C 0.6113(3) 0.67963(13) 0.92918(14) 0.0148(6) Uani 1 1 d . . . . .
C24 C 0.5694(3) 0.64940(16) 0.98363(18) 0.0315(9) Uani 1 1 d . . . . .
H24A H 0.5411 0.6147 0.9663 0.047 Uiso 1 1 calc GR . . . .
H24B H 0.5119 0.6700 0.9953 0.047 Uiso 1 1 calc GR . . . .
H24C H 0.6291 0.6445 1.0233 0.047 Uiso 1 1 calc GR . . . .
C25 C 0.6449(3) 0.73658(14) 0.95533(16) 0.0239(7) Uani 1 1 d . . . . .
H25A H 0.7030 0.7344 0.9963 0.036 Uiso 1 1 calc GR . . . .
H25B H 0.5825 0.7548 0.9646 0.036 Uiso 1 1 calc GR . . . .
H25C H 0.6703 0.7564 0.9216 0.036 Uiso 1 1 calc GR . . . .
C26 C 0.5168(3) 0.68353(15) 0.86508(16) 0.0229(7) Uani 1 1 d . . . . .
H26A H 0.5405 0.7039 0.8311 0.034 Uiso 1 1 calc GR . . . .
H26B H 0.4549 0.7012 0.8756 0.034 Uiso 1 1 calc GR . . . .
H26C H 0.4955 0.6479 0.8482 0.034 Uiso 1 1 calc GR . . . .
C27 C 0.4862(2) 0.56038(12) 0.75698(13) 0.0114(6) Uani 1 1 d . . . . .
C28 C 0.5134(2) 0.51033(12) 0.79222(14) 0.0124(6) Uani 1 1 d . . . . .
C29 C 0.4407(3) 0.48611(13) 0.82502(14) 0.0149(6) Uani 1 1 d . . . . .
H29 H 0.4605 0.4535 0.8476 0.018 Uiso 1 1 calc R . . . .
C30 C 0.3391(2) 0.50920(13) 0.82503(14) 0.0143(6) Uani 1 1 d . . . . .
C31 C 0.3114(2) 0.55673(13) 0.78869(14) 0.0148(6) Uani 1 1 d . . . . .
H31 H 0.2437 0.5725 0.7877 0.018 Uiso 1 1 calc R . . . .
C32 C 0.3797(2) 0.58218(12) 0.75345(14) 0.0135(6) Uani 1 1 d . . . . .
C33 C 0.6213(2) 0.48124(12) 0.79376(15) 0.0147(6) Uani 1 1 d . . . . .
H33 H 0.6750 0.5088 0.7889 0.018 Uiso 1 1 calc R . . . .
C34 C 0.6706(3) 0.45057(13) 0.85970(16) 0.0194(7) Uani 1 1 d . . . . .
H34A H 0.6736 0.4740 0.8978 0.029 Uiso 1 1 calc GR . . . .
H34B H 0.7438 0.4387 0.8601 0.029 Uiso 1 1 calc GR . . . .
H34C H 0.6254 0.4198 0.8626 0.029 Uiso 1 1 calc GR . . . .
C35 C 0.6051(3) 0.44326(14) 0.73218(16) 0.0224(7) Uani 1 1 d . . . . .
H35A H 0.5543 0.4151 0.7359 0.034 Uiso 1 1 calc GR . . . .
H35B H 0.6747 0.4276 0.7309 0.034 Uiso 1 1 calc GR . . . .
H35C H 0.5762 0.4634 0.6912 0.034 Uiso 1 1 calc GR . . . .
C36 C 0.2638(3) 0.48398(14) 0.86401(16) 0.0200(7) Uani 1 1 d . . . . .
H36 H 0.1958 0.5054 0.8546 0.024 Uiso 1 1 calc R . . . .
C37 C 0.3148(3) 0.48611(16) 0.94086(17) 0.0304(9) Uani 1 1 d . . . . .
H37A H 0.3829 0.4662 0.9516 0.046 Uiso 1 1 calc GR . . . .
H37B H 0.2647 0.4704 0.9642 0.046 Uiso 1 1 calc GR . . . .
H37C H 0.3289 0.5230 0.9549 0.046 Uiso 1 1 calc GR . . . .
C38 C 0.2318(3) 0.42578(15) 0.8412(2) 0.0295(8) Uani 1 1 d . . . . .
H38A H 0.1952 0.4255 0.7937 0.044 Uiso 1 1 calc GR . . . .
H38B H 0.1832 0.4116 0.8667 0.044 Uiso 1 1 calc GR . . . .
H38C H 0.2971 0.4039 0.8491 0.044 Uiso 1 1 calc GR . . . .
C39 C 0.3357(3) 0.63134(13) 0.71010(15) 0.0153(6) Uani 1 1 d . . . . .
H39 H 0.3981 0.6557 0.7118 0.018 Uiso 1 1 calc R . . . .
C40 C 0.2481(3) 0.66307(14) 0.73450(18) 0.0240(7) Uani 1 1 d . . . . .
H40A H 0.1816 0.6421 0.7268 0.036 Uiso 1 1 calc GR . . . .
H40B H 0.2332 0.6965 0.7099 0.036 Uiso 1 1 calc GR . . . .
H40C H 0.2744 0.6705 0.7822 0.036 Uiso 1 1 calc GR . . . .
C41 C 0.2902(3) 0.61393(15) 0.63575(16) 0.0233(7) Uani 1 1 d . . . . .
H41A H 0.3459 0.5942 0.6209 0.035 Uiso 1 1 calc GR . . . .
H41B H 0.2698 0.6454 0.6078 0.035 Uiso 1 1 calc GR . . . .
H41C H 0.2267 0.5913 0.6321 0.035 Uiso 1 1 calc GR . . . .
C42 C 0.5089(2) 0.68830(12) 0.60624(13) 0.0114(6) Uani 1 1 d . . . . .
C43 C 0.4325(2) 0.73162(13) 0.59534(14) 0.0129(6) Uani 1 1 d . . . . .
C44 C 0.3631(3) 0.74024(12) 0.53074(14) 0.0141(6) Uani 1 1 d . . . . .
H44 H 0.3139 0.7691 0.5241 0.017 Uiso 1 1 calc R . . . .
C45 C 0.3657(2) 0.70672(13) 0.47594(14) 0.0143(6) Uani 1 1 d . . . . .
C46 C 0.4428(2) 0.66585(12) 0.48663(14) 0.0134(6) Uani 1 1 d . . . . .
H46 H 0.4461 0.6436 0.4504 0.016 Uiso 1 1 calc R . . . .
C47 C 0.5164(2) 0.65644(12) 0.55004(14) 0.0121(6) Uani 1 1 d . . . . .
C48 C 0.4267(2) 0.77162(13) 0.65130(14) 0.0138(6) Uani 1 1 d . . . . .
H48 H 0.4507 0.7527 0.6949 0.017 Uiso 1 1 calc R . . . .
C49 C 0.5075(3) 0.81805(13) 0.65134(15) 0.0177(6) Uani 1 1 d . . . . .
H49A H 0.5803 0.8037 0.6561 0.027 Uiso 1 1 calc GR . . . .
H49B H 0.5078 0.8419 0.6886 0.027 Uiso 1 1 calc GR . . . .
H49C H 0.4852 0.8376 0.6094 0.027 Uiso 1 1 calc GR . . . .
C50 C 0.3113(3) 0.79457(13) 0.64648(16) 0.0187(7) Uani 1 1 d . . . . .
H50A H 0.2914 0.8189 0.6086 0.028 Uiso 1 1 calc GR . . . .
H50B H 0.3112 0.8136 0.6876 0.028 Uiso 1 1 calc GR . . . .
H50C H 0.2588 0.7655 0.6402 0.028 Uiso 1 1 calc GR . . . .
C51 C 0.2824(3) 0.71581(14) 0.40817(15) 0.0195(7) Uani 1 1 d . . . . .
H51 H 0.2739 0.7549 0.4012 0.023 Uiso 1 1 calc R . . . .
C52 C 0.1711(3) 0.69325(18) 0.41110(18) 0.0322(9) Uani 1 1 d . . . . .
H52A H 0.1777 0.6552 0.4202 0.048 Uiso 1 1 calc GR . . . .
H52B H 0.1187 0.6993 0.3683 0.048 Uiso 1 1 calc GR . . . .
H52C H 0.1464 0.7111 0.4466 0.048 Uiso 1 1 calc GR . . . .
C53 C 0.3163(3) 0.69215(16) 0.34698(15) 0.0271(8) Uani 1 1 d . . . . .
H53A H 0.3887 0.7049 0.3468 0.041 Uiso 1 1 calc GR . . . .
H53B H 0.2647 0.7033 0.3059 0.041 Uiso 1 1 calc GR . . . .
H53C H 0.3170 0.6534 0.3498 0.041 Uiso 1 1 calc GR . . . .
C54 C 0.6019(2) 0.61270(12) 0.55303(14) 0.0134(6) Uani 1 1 d . . . . .
H54 H 0.6468 0.6105 0.6000 0.016 Uiso 1 1 calc R . . . .
C55 C 0.5497(3) 0.55721(13) 0.53355(16) 0.0200(7) Uani 1 1 d . . . . .
H55A H 0.5050 0.5477 0.5639 0.030 Uiso 1 1 calc GR . . . .
H55B H 0.6067 0.5307 0.5368 0.030 Uiso 1 1 calc GR . . . .
H55C H 0.5046 0.5584 0.4878 0.030 Uiso 1 1 calc GR . . . .
C56 C 0.6789(3) 0.62709(14) 0.50754(15) 0.0188(7) Uani 1 1 d . . . . .
H56A H 0.6369 0.6295 0.4611 0.028 Uiso 1 1 calc GR . . . .
H56B H 0.7342 0.5995 0.5115 0.028 Uiso 1 1 calc GR . . . .
H56C H 0.7139 0.6612 0.5216 0.028 Uiso 1 1 calc GR . . . .
C57 C 0.7064(3) 0.78935(13) 0.80009(14) 0.0161(6) Uani 1 1 d . . . . .
H57 H 0.6431 0.7769 0.7694 0.019 Uiso 1 1 calc R . . . .
C58 C 0.7098(3) 0.84328(13) 0.81832(15) 0.0169(6) Uani 1 1 d . . . . .
H58 H 0.6510 0.8660 0.7990 0.020 Uiso 1 1 calc R . . . .
C59 C 0.8024(3) 0.86382(13) 0.86623(15) 0.0163(6) Uani 1 1 d . . . . .
C60 C 0.8875(3) 0.82633(13) 0.89173(15) 0.0171(6) Uani 1 1 d . . . . .
H60 H 0.9506 0.8372 0.9239 0.021 Uiso 1 1 calc R . . . .
C61 C 0.8772(3) 0.77388(13) 0.86906(14) 0.0154(6) Uani 1 1 d . . . . .
H61 H 0.9359 0.7506 0.8862 0.018 Uiso 1 1 calc R . . . .
C62 C 0.7200(3) 0.95418(14) 0.86012(17) 0.0259(8) Uani 1 1 d . . . . .
H62A H 0.7012 0.9533 0.8114 0.039 Uiso 1 1 calc GR . . . .
H62B H 0.7431 0.9900 0.8755 0.039 Uiso 1 1 calc GR . . . .
H62C H 0.6568 0.9442 0.8761 0.039 Uiso 1 1 calc GR . . . .
C63 C 0.9021(3) 0.93402(14) 0.94079(16) 0.0237(7) Uani 1 1 d . . . . .
H63A H 0.9049 0.9131 0.9809 0.035 Uiso 1 1 calc GR . . . .
H63B H 0.8931 0.9715 0.9502 0.035 Uiso 1 1 calc GR . . . .
H63C H 0.9695 0.9292 0.9271 0.035 Uiso 1 1 calc GR . . . .
N1 N 0.7884(2) 0.75340(11) 0.82365(12) 0.0159(5) Uani 1 1 d . . . . .
N2 N 0.8097(2) 0.91622(11) 0.88661(13) 0.0196(6) Uani 1 1 d . . . . .
P1 P 0.59247(6) 0.58694(3) 0.71501(4) 0.01114(14) Uani 1 1 d . . . . .
P2 P 0.58876(6) 0.67293(3) 0.69441(3) 0.01073(14) Uani 1 1 d . . . . .
Th1 Th 0.77895(2) 0.64997(2) 0.79481(2) 0.00933(3) 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
C1 C2 1.420(4) . ?
C1 C5 1.423(4) . ?
C1 C6 1.521(4) . ?
C1 Th1 2.868(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.416(4) . ?
C2 Th1 2.906(3) . ?
C3 C4 1.421(4) . ?
C3 C10 1.525(4) . ?
C3 Th1 2.916(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.413(4) . ?
C4 Th1 2.792(3) . ?
C5 H5 0.9300 . ?
C5 Th1 2.757(3) . ?
C6 C7 1.527(4) . ?
C6 C8 1.534(4) . ?
C6 C9 1.534(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.548(4) . ?
C10 C12 1.531(4) . ?
C10 C13 1.532(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.421(4) . ?
C14 C18 1.408(4) . ?
C14 C19 1.530(4) . ?
C14 Th1 2.965(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.423(4) . ?
C15 Th1 2.914(3) . ?
C16 C17 1.412(4) . ?
C16 C23 1.524(4) . ?
C16 Th1 2.838(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.427(4) . ?
C17 Th1 2.757(3) . ?
C18 H18 0.9300 . ?
C18 Th1 2.820(3) . ?
C19 C20 1.535(4) . ?
C19 C21 1.551(4) . ?
C19 C22 1.534(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.533(4) . ?
C23 C25 1.527(4) . ?
C23 C26 1.527(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.428(4) . ?
C27 C32 1.423(4) . ?
C27 P1 1.871(3) . ?
C28 C29 1.393(4) . ?
C28 C33 1.523(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.394(4) . ?
C30 C31 1.385(4) . ?
C30 C36 1.511(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.396(4) . ?
C32 C39 1.521(4) . ?
C33 H33 0.9800 . ?
C33 C34 1.529(4) . ?
C33 C35 1.537(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9800 . ?
C36 C37 1.533(5) . ?
C36 C38 1.534(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.530(4) . ?
C39 C41 1.537(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.416(4) . ?
C42 C47 1.411(4) . ?
C42 P2 1.859(3) . ?
C43 C44 1.397(4) . ?
C43 C48 1.523(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.396(4) . ?
C45 C46 1.376(4) . ?
C45 C51 1.522(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.403(4) . ?
C47 C54 1.512(4) . ?
C48 H48 0.9800 . ?
C48 C49 1.531(4) . ?
C48 C50 1.533(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51 0.9800 . ?
C51 C52 1.516(5) . ?
C51 C53 1.529(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54 0.9800 . ?
C54 C55 1.529(4) . ?
C54 C56 1.537(4) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57 0.9300 . ?
C57 C58 1.382(4) . ?
C57 N1 1.352(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.409(4) . ?
C59 C60 1.410(4) . ?
C59 N2 1.357(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.372(4) . ?
C61 H61 0.9300 . ?
C61 N1 1.353(4) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C62 N2 1.459(4) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C63 N2 1.451(4) . ?
N1 Th1 2.620(3) . ?
P1 P2 2.1659(11) . ?
P1 Th1 2.9344(7) . ?
P2 Th1 2.7780(7) . ?

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
C2 C1 C5 105.7(3) . . ?
C2 C1 C6 126.6(3) . . ?
C2 C1 Th1 77.23(17) . . ?
C5 C1 C6 125.9(3) . . ?
C5 C1 Th1 71.06(16) . . ?
C6 C1 Th1 128.58(19) . . ?
C1 C2 H2 124.8 . . ?
C1 C2 Th1 74.30(16) . . ?
C3 C2 C1 110.3(3) . . ?
C3 C2 H2 124.8 . . ?
C3 C2 Th1 76.30(16) . . ?
Th1 C2 H2 116.4 . . ?
C2 C3 C4 106.4(3) . . ?
C2 C3 C10 125.7(3) . . ?
C2 C3 Th1 75.54(16) . . ?
C4 C3 C10 126.8(3) . . ?
C4 C3 Th1 70.79(16) . . ?
C10 C3 Th1 128.1(2) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 Th1 80.48(17) . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 Th1 73.90(17) . . ?
Th1 C4 H4 112.2 . . ?
C1 C5 H5 125.4 . . ?
C1 C5 Th1 79.73(17) . . ?
C4 C5 C1 109.2(3) . . ?
C4 C5 H5 125.4 . . ?
C4 C5 Th1 76.61(17) . . ?
Th1 C5 H5 110.7 . . ?
C1 C6 C7 111.8(2) . . ?
C1 C6 C8 107.0(3) . . ?
C1 C6 C9 111.8(3) . . ?
C7 C6 C8 108.2(3) . . ?
C7 C6 C9 109.5(3) . . ?
C8 C6 C9 108.4(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C11 107.4(3) . . ?
C3 C10 C12 111.9(3) . . ?
C3 C10 C13 111.5(2) . . ?
C12 C10 C11 108.7(2) . . ?
C12 C10 C13 108.8(3) . . ?
C13 C10 C11 108.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 123.1(3) . . ?
C15 C14 Th1 74.03(16) . . ?
C18 C14 C15 106.6(3) . . ?
C18 C14 C19 127.9(3) . . ?
C18 C14 Th1 70.24(16) . . ?
C19 C14 Th1 134.72(19) . . ?
C14 C15 H15 125.2 . . ?
C14 C15 C16 109.6(3) . . ?
C14 C15 Th1 78.02(16) . . ?
C16 C15 H15 125.2 . . ?
C16 C15 Th1 72.73(16) . . ?
Th1 C15 H15 115.9 . . ?
C15 C16 C23 126.0(3) . . ?
C15 C16 Th1 78.67(16) . . ?
C17 C16 C15 106.6(3) . . ?
C17 C16 C23 126.2(3) . . ?
C17 C16 Th1 72.22(16) . . ?
C23 C16 Th1 124.63(18) . . ?
C16 C17 H17 125.8 . . ?
C16 C17 C18 108.4(3) . . ?
C16 C17 Th1 78.60(17) . . ?
C18 C17 H17 125.8 . . ?
C18 C17 Th1 77.64(16) . . ?
Th1 C17 H17 110.6 . . ?
C14 C18 C17 108.7(3) . . ?
C14 C18 H18 125.7 . . ?
C14 C18 Th1 81.73(17) . . ?
C17 C18 H18 125.7 . . ?
C17 C18 Th1 72.75(16) . . ?
Th1 C18 H18 112.2 . . ?
C14 C19 C20 113.0(3) . . ?
C14 C19 C21 105.8(2) . . ?
C14 C19 C22 112.8(3) . . ?
C20 C19 C21 107.0(3) . . ?
C22 C19 C20 109.3(3) . . ?
C22 C19 C21 108.6(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C24 107.4(3) . . ?
C16 C23 C25 111.4(3) . . ?
C16 C23 C26 112.3(2) . . ?
C25 C23 C24 108.2(3) . . ?
C25 C23 C26 109.0(3) . . ?
C26 C23 C24 108.4(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 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P1 115.2(2) . . ?
C32 C27 C28 117.2(3) . . ?
C32 C27 P1 127.5(2) . . ?
C27 C28 C33 121.2(3) . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 C33 118.0(3) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(3) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C36 121.4(3) . . ?
C31 C30 C29 117.0(3) . . ?
C31 C30 C36 121.6(3) . . ?
C30 C31 H31 118.2 . . ?
C30 C31 C32 123.6(3) . . ?
C32 C31 H31 118.2 . . ?
C27 C32 C39 122.0(3) . . ?
C31 C32 C27 119.3(3) . . ?
C31 C32 C39 118.6(3) . . ?
C28 C33 H33 107.3 . . ?
C28 C33 C34 114.4(2) . . ?
C28 C33 C35 109.7(2) . . ?
C34 C33 H33 107.3 . . ?
C34 C33 C35 110.6(3) . . ?
C35 C33 H33 107.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36 107.5 . . ?
C30 C36 C37 111.4(3) . . ?
C30 C36 C38 112.3(3) . . ?
C37 C36 H36 107.5 . . ?
C37 C36 C38 110.5(3) . . ?
C38 C36 H36 107.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 H39 107.6 . . ?
C32 C39 C40 114.0(3) . . ?
C32 C39 C41 109.7(3) . . ?
C40 C39 H39 107.6 . . ?
C40 C39 C41 110.1(3) . . ?
C41 C39 H39 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 P2 119.0(2) . . ?
C47 C42 C43 118.4(3) . . ?
C47 C42 P2 122.5(2) . . ?
C42 C43 C48 122.1(3) . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 C48 117.9(3) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.7(3) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C51 119.1(3) . . ?
C46 C45 C44 117.8(3) . . ?
C46 C45 C51 123.1(3) . . ?
C45 C46 H46 118.7 . . ?
C45 C46 C47 122.7(3) . . ?
C47 C46 H46 118.7 . . ?
C42 C47 C54 123.9(3) . . ?
C46 C47 C42 119.3(3) . . ?
C46 C47 C54 116.8(3) . . ?
C43 C48 H48 107.7 . . ?
C43 C48 C49 109.4(2) . . ?
C43 C48 C50 114.5(2) . . ?
C49 C48 H48 107.7 . . ?
C49 C48 C50 109.6(3) . . ?
C50 C48 H48 107.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C51 H51 107.6 . . ?
C45 C51 C53 114.4(3) . . ?
C52 C51 C45 109.8(3) . . ?
C52 C51 H51 107.6 . . ?
C52 C51 C53 109.7(3) . . ?
C53 C51 H51 107.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C54 H54 107.8 . . ?
C47 C54 C55 112.3(3) . . ?
C47 C54 C56 110.8(2) . . ?
C55 C54 H54 107.8 . . ?
C55 C54 C56 110.1(3) . . ?
C56 C54 H54 107.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57 117.6 . . ?
N1 C57 H57 117.6 . . ?
N1 C57 C58 124.8(3) . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.9(3) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 C60 115.6(3) . . ?
N2 C59 C58 122.5(3) . . ?
N2 C59 C60 121.9(3) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(3) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 117.5 . . ?
N1 C61 C60 125.1(3) . . ?
N1 C61 H61 117.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N2 C62 H62A 109.5 . . ?
N2 C62 H62B 109.5 . . ?
N2 C62 H62C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N2 C63 H63A 109.5 . . ?
N2 C63 H63B 109.5 . . ?
N2 C63 H63C 109.5 . . ?
C57 N1 C61 114.6(3) . . ?
C57 N1 Th1 125.1(2) . . ?
C61 N1 Th1 120.1(2) . . ?
C59 N2 C62 121.0(3) . . ?
C59 N2 C63 120.1(3) . . ?
C63 N2 C62 118.6(3) . . ?
C27 P1 P2 116.73(10) . . ?
C27 P1 Th1 119.52(9) . . ?
P2 P1 Th1 63.94(3) . . ?
C42 P2 P1 111.55(10) . . ?
C42 P2 Th1 154.74(10) . . ?
P1 P2 Th1 71.60(3) . . ?
C1 Th1 C2 28.47(8) . . ?
C1 Th1 C3 47.46(9) . . ?
C1 Th1 C15 124.78(8) . . ?
C1 Th1 P1 87.55(6) . . ?
C2 Th1 C3 28.16(8) . . ?
C2 Th1 C15 145.53(9) . . ?
C2 Th1 P1 85.69(6) . . ?
C3 Th1 P1 110.23(6) . . ?
C4 Th1 C1 48.16(9) . . ?
C4 Th1 C2 46.92(8) . . ?
C4 Th1 C3 28.72(8) . . ?
C4 Th1 C15 100.66(9) . . ?
C4 Th1 C16 129.25(8) . . ?
C4 Th1 C18 104.97(9) . . ?
C4 Th1 P1 132.04(6) . . ?
C5 Th1 C1 29.21(8) . . ?
C5 Th1 C2 47.08(8) . . ?
C5 Th1 C3 47.70(9) . . ?
C5 Th1 C4 29.49(9) . . ?
C5 Th1 C15 99.48(8) . . ?
C5 Th1 C16 123.54(8) . . ?
C5 Th1 C17 112.25(9) . . ?
C5 Th1 C18 82.87(9) . . ?
C5 Th1 P1 115.36(7) . . ?
C5 Th1 P2 130.91(6) . . ?
C15 Th1 C3 126.68(9) . . ?
C15 Th1 P1 122.69(6) . . ?
C16 Th1 C1 140.62(9) . . ?
C16 Th1 C2 169.06(9) . . ?
C16 Th1 C3 153.92(9) . . ?
C16 Th1 C15 28.60(8) . . ?
C16 Th1 P1 95.67(6) . . ?
C17 Th1 C1 116.57(9) . . ?
C17 Th1 C2 142.49(9) . . ?
C17 Th1 C3 159.94(9) . . ?
C17 Th1 C4 133.65(9) . . ?
C17 Th1 C15 47.15(9) . . ?
C17 Th1 C16 29.18(9) . . ?
C17 Th1 C18 29.61(8) . . ?
C17 Th1 P1 77.11(6) . . ?
C17 Th1 P2 105.01(6) . . ?
C18 Th1 C1 92.70(9) . . ?
C18 Th1 C2 121.15(9) . . ?
C18 Th1 C3 130.40(9) . . ?
C18 Th1 C15 46.58(9) . . ?
C18 Th1 C16 48.01(9) . . ?
C18 Th1 P1 92.66(6) . . ?
N1 Th1 C1 127.01(8) . . ?
N1 Th1 C2 107.60(8) . . ?
N1 Th1 C3 81.28(8) . . ?
N1 Th1 C4 81.09(9) . . ?
N1 Th1 C5 108.71(9) . . ?
N1 Th1 C15 71.41(8) . . ?
N1 Th1 C16 80.00(8) . . ?
N1 Th1 C17 109.17(8) . . ?
N1 Th1 C18 117.94(8) . . ?
N1 Th1 P1 128.84(6) . . ?
N1 Th1 P2 86.96(6) . . ?
P2 Th1 C1 104.89(6) . . ?
P2 Th1 C2 83.99(6) . . ?
P2 Th1 C3 92.34(6) . . ?
P2 Th1 C4 120.88(6) . . ?
P2 Th1 C15 129.48(6) . . ?
P2 Th1 C16 104.60(6) . . ?
P2 Th1 C18 131.10(6) . . ?
P2 Th1 P1 44.46(2) . . ?

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
C1 C2 C3 C4 -2.7(3) . . . . ?
C1 C2 C3 C10 165.9(3) . . . . ?
C1 C2 C3 Th1 -67.2(2) . . . . ?
C2 C1 C5 C4 -1.6(3) . . . . ?
C2 C1 C5 Th1 70.2(2) . . . . ?
C2 C1 C6 C7 -153.7(3) . . . . ?
C2 C1 C6 C8 87.9(4) . . . . ?
C2 C1 C6 C9 -30.6(4) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C2 C3 C4 Th1 -67.8(2) . . . . ?
C2 C3 C10 C11 -52.2(4) . . . . ?
C2 C3 C10 C12 67.0(4) . . . . ?
C2 C3 C10 C13 -170.9(3) . . . . ?
C3 C4 C5 C1 0.0(3) . . . . ?
C3 C4 C5 Th1 -73.9(2) . . . . ?
C4 C3 C10 C11 114.1(3) . . . . ?
C4 C3 C10 C12 -126.7(3) . . . . ?
C4 C3 C10 C13 -4.6(4) . . . . ?
C5 C1 C2 C3 2.7(3) . . . . ?
C5 C1 C2 Th1 -65.83(19) . . . . ?
C5 C1 C6 C7 43.9(4) . . . . ?
C5 C1 C6 C8 -74.5(4) . . . . ?
C5 C1 C6 C9 167.0(3) . . . . ?
C6 C1 C2 C3 -162.6(3) . . . . ?
C6 C1 C2 Th1 128.9(3) . . . . ?
C6 C1 C5 C4 163.8(3) . . . . ?
C6 C1 C5 Th1 -124.4(3) . . . . ?
C10 C3 C4 C5 -166.9(3) . . . . ?
C10 C3 C4 Th1 123.8(3) . . . . ?
C14 C15 C16 C17 -2.7(3) . . . . ?
C14 C15 C16 C23 165.1(3) . . . . ?
C14 C15 C16 Th1 -70.1(2) . . . . ?
C15 C14 C18 C17 -2.9(3) . . . . ?
C15 C14 C18 Th1 65.6(2) . . . . ?
C15 C14 C19 C20 -178.9(3) . . . . ?
C15 C14 C19 C21 64.3(4) . . . . ?
C15 C14 C19 C22 -54.3(4) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C15 C16 C17 Th1 -71.9(2) . . . . ?
C15 C16 C23 C24 -103.8(4) . . . . ?
C15 C16 C23 C25 14.6(4) . . . . ?
C15 C16 C23 C26 137.2(3) . . . . ?
C16 C17 C18 C14 1.3(3) . . . . ?
C16 C17 C18 Th1 -73.4(2) . . . . ?
C17 C16 C23 C24 61.7(4) . . . . ?
C17 C16 C23 C25 -179.9(3) . . . . ?
C17 C16 C23 C26 -57.3(4) . . . . ?
C18 C14 C15 C16 3.5(3) . . . . ?
C18 C14 C15 Th1 -63.10(19) . . . . ?
C18 C14 C19 C20 21.2(4) . . . . ?
C18 C14 C19 C21 -95.6(3) . . . . ?
C18 C14 C19 C22 145.9(3) . . . . ?
C19 C14 C15 C16 -160.0(3) . . . . ?
C19 C14 C15 Th1 133.4(3) . . . . ?
C19 C14 C18 C17 159.6(3) . . . . ?
C19 C14 C18 Th1 -131.9(3) . . . . ?
C23 C16 C17 C18 -167.0(3) . . . . ?
C23 C16 C17 Th1 120.3(3) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C27 C28 C33 C34 146.4(3) . . . . ?
C27 C28 C33 C35 -88.6(3) . . . . ?
C27 C32 C39 C40 -154.9(3) . . . . ?
C27 C32 C39 C41 81.1(3) . . . . ?
C28 C27 C32 C31 5.3(4) . . . . ?
C28 C27 C32 C39 -172.3(3) . . . . ?
C28 C27 P1 P2 -157.68(18) . . . . ?
C28 C27 P1 Th1 -83.9(2) . . . . ?
C28 C29 C30 C31 2.2(4) . . . . ?
C28 C29 C30 C36 -176.7(3) . . . . ?
C29 C28 C33 C34 -35.0(4) . . . . ?
C29 C28 C33 C35 90.0(3) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C29 C30 C36 C37 66.0(4) . . . . ?
C29 C30 C36 C38 -58.5(4) . . . . ?
C30 C31 C32 C27 -3.2(4) . . . . ?
C30 C31 C32 C39 174.4(3) . . . . ?
C31 C30 C36 C37 -112.8(3) . . . . ?
C31 C30 C36 C38 122.7(3) . . . . ?
C31 C32 C39 C40 27.5(4) . . . . ?
C31 C32 C39 C41 -96.5(3) . . . . ?
C32 C27 C28 C29 -3.8(4) . . . . ?
C32 C27 C28 C33 174.8(3) . . . . ?
C32 C27 P1 P2 27.3(3) . . . . ?
C32 C27 P1 Th1 101.0(2) . . . . ?
C33 C28 C29 C30 -178.6(3) . . . . ?
C36 C30 C31 C32 178.3(3) . . . . ?
C42 C43 C44 C45 0.7(5) . . . . ?
C42 C43 C48 C49 87.9(3) . . . . ?
C42 C43 C48 C50 -148.7(3) . . . . ?
C42 C47 C54 C55 120.4(3) . . . . ?
C42 C47 C54 C56 -116.0(3) . . . . ?
C43 C42 C47 C46 -4.9(4) . . . . ?
C43 C42 C47 C54 173.6(3) . . . . ?
C43 C42 P2 P1 135.1(2) . . . . ?
C43 C42 P2 Th1 -132.5(2) . . . . ?
C43 C44 C45 C46 -2.8(5) . . . . ?
C43 C44 C45 C51 175.6(3) . . . . ?
C44 C43 C48 C49 -89.0(3) . . . . ?
C44 C43 C48 C50 34.3(4) . . . . ?
C44 C45 C46 C47 1.0(5) . . . . ?
C44 C45 C51 C52 -77.1(4) . . . . ?
C44 C45 C51 C53 159.1(3) . . . . ?
C45 C46 C47 C42 2.9(5) . . . . ?
C45 C46 C47 C54 -175.7(3) . . . . ?
C46 C45 C51 C52 101.2(4) . . . . ?
C46 C45 C51 C53 -22.6(5) . . . . ?
C46 C47 C54 C55 -61.1(3) . . . . ?
C46 C47 C54 C56 62.6(3) . . . . ?
C47 C42 C43 C44 3.2(4) . . . . ?
C47 C42 C43 C48 -173.7(3) . . . . ?
C47 C42 P2 P1 -41.0(3) . . . . ?
C47 C42 P2 Th1 51.4(4) . . . . ?
C48 C43 C44 C45 177.7(3) . . . . ?
C51 C45 C46 C47 -177.4(3) . . . . ?
C57 C58 C59 C60 0.9(4) . . . . ?
C57 C58 C59 N2 -179.3(3) . . . . ?
C58 C57 N1 C61 1.2(4) . . . . ?
C58 C57 N1 Th1 176.4(2) . . . . ?
C58 C59 C60 C61 0.7(4) . . . . ?
C58 C59 N2 C62 0.8(4) . . . . ?
C58 C59 N2 C63 174.1(3) . . . . ?
C59 C60 C61 N1 -1.6(5) . . . . ?
C60 C59 N2 C62 -179.3(3) . . . . ?
C60 C59 N2 C63 -6.0(4) . . . . ?
C60 C61 N1 C57 0.6(4) . . . . ?
C60 C61 N1 Th1 -174.9(2) . . . . ?
N1 C57 C58 C59 -1.9(5) . . . . ?
N2 C59 C60 C61 -179.2(3) . . . . ?
P1 C27 C28 C29 -179.4(2) . . . . ?
P1 C27 C28 C33 -0.8(3) . . . . ?
P1 C27 C32 C31 -179.7(2) . . . . ?
P1 C27 C32 C39 2.7(4) . . . . ?
P2 C42 C43 C44 -173.1(2) . . . . ?
P2 C42 C43 C48 10.0(4) . . . . ?
P2 C42 C47 C46 171.2(2) . . . . ?
P2 C42 C47 C54 -10.3(4) . . . . ?
Th1 C1 C2 C3 68.5(2) . . . . ?
Th1 C1 C5 C4 -71.8(2) . . . . ?
Th1 C1 C6 C7 -49.8(4) . . . . ?
Th1 C1 C6 C8 -168.1(2) . . . . ?
Th1 C1 C6 C9 73.3(3) . . . . ?
Th1 C2 C3 C4 64.5(2) . . . . ?
Th1 C2 C3 C10 -126.9(3) . . . . ?
Th1 C3 C4 C5 69.4(2) . . . . ?
Th1 C3 C10 C11 -152.1(2) . . . . ?
Th1 C3 C10 C12 -33.0(3) . . . . ?
Th1 C3 C10 C13 89.2(3) . . . . ?
Th1 C4 C5 C1 73.9(2) . . . . ?
Th1 C14 C15 C16 66.6(2) . . . . ?
Th1 C14 C18 C17 -68.56(19) . . . . ?
Th1 C14 C19 C20 -78.4(4) . . . . ?
Th1 C14 C19 C21 164.8(2) . . . . ?
Th1 C14 C19 C22 46.2(4) . . . . ?
Th1 C15 C16 C17 67.36(19) . . . . ?
Th1 C15 C16 C23 -124.8(3) . . . . ?
Th1 C16 C17 C18 72.72(19) . . . . ?
Th1 C16 C23 C24 154.3(2) . . . . ?
Th1 C16 C23 C25 -87.3(3) . . . . ?
Th1 C16 C23 C26 35.3(4) . . . . ?
Th1 C17 C18 C14 74.7(2) . . . . ?

_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 1.625
_oxdiff_exptl_absorpt_empirical_full_min 0.833
####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 1899194'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-02-25 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;
_audit_creation_date             2018-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H93 N P2 Th, C6 H6, 0.5(C6 H14)'
_chemical_formula_sum            'C72 H106 N P2 Th'
_chemical_formula_weight         1279.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1P1Th1
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'
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/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                   19.9693(3)
_cell_length_b                   18.0772(2)
_cell_length_c                   18.9897(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.5700(10)
_cell_angle_gamma                90
_cell_volume                     6690.76(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15394
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.1220
_cell_measurement_theta_min      4.5260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27849
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.227
_diffrn_reflns_theta_min         3.802
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_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  33.00   1.00    1.00    --  -41.49  37.00  90.00   80
  2  ω     25.00  93.00   1.00    1.00    --   41.49-125.00-150.00   68
  3  ω     73.00 108.00   1.00    1.00    --   41.49  37.00-180.00   35
  4  ω     24.00  91.00   1.00    1.00    --   41.49-125.00  60.00   67
  5  ω     81.00 150.00   1.00    1.00    --  107.19  45.00-150.00   69
  6  ω     34.00 140.00   1.00    1.00    --  107.19 -77.00-150.00  106
  7  ω     97.00 135.00   1.00    1.00    --  107.19 -61.00 -30.00   38
  8  ω     35.00 107.00   1.00    1.00    --  107.19 -94.00 120.00   72
  9  ω     34.00 115.00   1.00    1.00    --  107.19-125.00  90.00   81
 10  ω     89.00 169.00   1.00    1.00    --  107.19  45.00 -30.00   80
 11  ω     93.00 118.00   1.00    1.00    --  107.19  45.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0735065000
_diffrn_orient_matrix_UB_12      0.0031887000
_diffrn_orient_matrix_UB_13      -0.0128445000
_diffrn_orient_matrix_UB_21      -0.0141855000
_diffrn_orient_matrix_UB_22      0.0779958000
_diffrn_orient_matrix_UB_23      -0.0324830000
_diffrn_orient_matrix_UB_31      0.0253750000
_diffrn_orient_matrix_UB_32      0.0342857000
_diffrn_orient_matrix_UB_33      0.0753765000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                11539
_reflns_number_total             13109
_reflns_odcompleteness_completeness 99.88
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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    ?
_refine_diff_density_max         2.453
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         13109
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.084
_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)+(0.0452P)²+11.6778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_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. Restrained distances
 C64-C69
 1.39 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C40(H40), C43(H43), C46(H46), C55(H55), C58(H58), C61(H61)
3.b Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C72(H72A,H72B)
3.c Aromatic/amide H refined with riding coordinates:
 C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C2(H2), C4(H4),
 C5(H5), C15(H15), C17(H17), C18(H18), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C36(H36), C38(H38), C51(H51), C53(H53)
3.d Fitted hexagon refined as free rotating group:
 C64(C65,C66,C67,C68,C69)
3.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C64 C 0.6384(3) 0.3230(4) 0.8063(3) 0.097(3) Uani 1 1 d D . . . .
H64 H 0.6641 0.3436 0.7758 0.117 Uiso 1 1 calc R . . . .
C65 C 0.5981(4) 0.3680(3) 0.8395(4) 0.102(4) Uani 1 1 d G . . . .
H65 H 0.5967 0.4187 0.8313 0.123 Uiso 1 1 calc R . . . .
C66 C 0.5597(3) 0.3371(4) 0.8850(3) 0.088(3) Uani 1 1 d G . . . .
H66 H 0.5327 0.3673 0.9073 0.105 Uiso 1 1 calc R . . . .
C67 C 0.5617(3) 0.2613(4) 0.8972(3) 0.082(3) Uani 1 1 d G . . . .
H67 H 0.5361 0.2406 0.9277 0.098 Uiso 1 1 calc R . . . .
C68 C 0.6021(4) 0.2163(3) 0.8640(3) 0.093(3) Uani 1 1 d G . . . .
H68 H 0.6034 0.1655 0.8722 0.112 Uiso 1 1 calc R . . . .
C69 C 0.6404(3) 0.2471(4) 0.8185(3) 0.087(3) Uani 1 1 d DG . . . .
H69 H 0.6674 0.2170 0.7962 0.105 Uiso 1 1 calc R . . . .
C1 C 0.0327(2) 0.4288(3) 0.1812(2) 0.0202(9) Uani 1 1 d . . . . .
C2 C 0.0689(2) 0.4885(3) 0.1588(2) 0.0219(9) Uani 1 1 d . . . . .
H2 H 0.0717 0.5360 0.1782 0.026 Uiso 1 1 calc R . . . .
C3 C 0.1003(2) 0.4652(3) 0.1023(2) 0.0229(9) Uani 1 1 d . . . . .
C4 C 0.0855(2) 0.3893(3) 0.0912(2) 0.0222(10) Uani 1 1 d . . . . .
H4 H 0.0999 0.3591 0.0577 0.027 Uiso 1 1 calc R . . . .
C5 C 0.0445(2) 0.3666(3) 0.1404(2) 0.0209(9) Uani 1 1 d . . . . .
H5 H 0.0284 0.3190 0.1449 0.025 Uiso 1 1 calc R . . . .
C6 C -0.0180(2) 0.4328(3) 0.2299(2) 0.0201(9) Uani 1 1 d . . . . .
C7 C -0.0889(2) 0.4514(3) 0.1825(3) 0.0316(11) Uani 1 1 d . . . . .
H7A H -0.0873 0.4993 0.1611 0.047 Uiso 1 1 calc GR . . . .
H7B H -0.1226 0.4516 0.2117 0.047 Uiso 1 1 calc GR . . . .
H7C H -0.1010 0.4149 0.1451 0.047 Uiso 1 1 calc GR . . . .
C8 C -0.0231(3) 0.3585(3) 0.2666(3) 0.0265(10) Uani 1 1 d . . . . .
H8A H -0.0382 0.3213 0.2306 0.040 Uiso 1 1 calc GR . . . .
H8B H -0.0555 0.3624 0.2971 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.0210 0.3452 0.2952 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.0014(2) 0.4931(3) 0.2873(2) 0.0220(9) Uani 1 1 d . . . . .
H9A H 0.0455 0.4822 0.3173 0.033 Uiso 1 1 calc GR . . . .
H9B H -0.0324 0.4950 0.3163 0.033 Uiso 1 1 calc GR . . . .
H9C H 0.0032 0.5401 0.2641 0.033 Uiso 1 1 calc GR . . . .
C10 C 0.1416(2) 0.5133(3) 0.0615(2) 0.0263(10) Uani 1 1 d . . . . .
C11 C 0.2078(2) 0.5376(3) 0.1145(3) 0.0320(11) Uani 1 1 d . . . . .
H11A H 0.1961 0.5625 0.1548 0.048 Uiso 1 1 calc GR . . . .
H11B H 0.2332 0.5706 0.0904 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.2352 0.4949 0.1311 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.0993(3) 0.5810(3) 0.0307(3) 0.0334(12) Uani 1 1 d . . . . .
H12A H 0.0585 0.5652 -0.0026 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.1259 0.6119 0.0060 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.0870 0.6084 0.0692 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.1616(3) 0.4699(3) -0.0001(3) 0.0362(12) Uani 1 1 d . . . . .
H13A H 0.1898 0.4286 0.0193 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.1865 0.5016 -0.0259 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.1209 0.4523 -0.0325 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.2994(2) 0.3230(3) 0.2168(3) 0.0218(9) Uani 1 1 d . . . . .
C15 C 0.2738(2) 0.2782(3) 0.2655(2) 0.0211(9) Uani 1 1 d . . . . .
H15 H 0.2931 0.2741 0.3145 0.025 Uiso 1 1 calc R . . . .
C16 C 0.2141(2) 0.2403(2) 0.2290(3) 0.0216(9) Uani 1 1 d . . . . .
C17 C 0.2010(2) 0.2659(3) 0.1562(3) 0.0229(9) Uani 1 1 d . . . . .
H17 H 0.1641 0.2519 0.1197 0.027 Uiso 1 1 calc R . . . .
C18 C 0.2533(2) 0.3160(3) 0.1488(3) 0.0233(9) Uani 1 1 d . . . . .
H18 H 0.2569 0.3403 0.1066 0.028 Uiso 1 1 calc R . . . .
C19 C 0.3696(2) 0.3594(3) 0.2291(3) 0.0239(10) Uani 1 1 d . . . . .
C20 C 0.4152(2) 0.3121(3) 0.1918(3) 0.0326(12) Uani 1 1 d . . . . .
H20A H 0.4178 0.2628 0.2109 0.049 Uiso 1 1 calc GR . . . .
H20B H 0.4604 0.3332 0.2002 0.049 Uiso 1 1 calc GR . . . .
H20C H 0.3960 0.3107 0.1409 0.049 Uiso 1 1 calc GR . . . .
C21 C 0.3657(3) 0.4380(3) 0.1984(3) 0.0310(11) Uani 1 1 d . . . . .
H21A H 0.3438 0.4369 0.1481 0.047 Uiso 1 1 calc GR . . . .
H21B H 0.4112 0.4577 0.2039 0.047 Uiso 1 1 calc GR . . . .
H21C H 0.3397 0.4688 0.2238 0.047 Uiso 1 1 calc GR . . . .
C22 C 0.4026(2) 0.3635(3) 0.3099(3) 0.0307(11) Uani 1 1 d . . . . .
H22A H 0.3746 0.3934 0.3338 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.4474 0.3850 0.3165 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.4062 0.3145 0.3300 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.1757(2) 0.1787(3) 0.2572(3) 0.0241(10) Uani 1 1 d . . . . .
C24 C 0.2012(2) 0.1696(3) 0.3384(3) 0.0303(11) Uani 1 1 d . . . . .
H24A H 0.2493 0.1580 0.3489 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.1764 0.1303 0.3552 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.1940 0.2148 0.3622 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.0983(2) 0.1916(3) 0.2407(3) 0.0258(10) Uani 1 1 d . . . . .
H25A H 0.0884 0.2357 0.2646 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.0761 0.1501 0.2575 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.0818 0.1969 0.1895 0.039 Uiso 1 1 calc GR . . . .
C26 C 0.1900(3) 0.1066(3) 0.2191(3) 0.0356(13) Uani 1 1 d . . . . .
H26A H 0.1732 0.1117 0.1679 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.1671 0.0659 0.2364 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.2385 0.0973 0.2292 0.053 Uiso 1 1 calc GR . . . .
C27 C 0.1488(2) 0.3971(2) 0.3993(3) 0.0195(9) Uani 1 1 d . . . . .
C28 C 0.1023(2) 0.3652(3) 0.4433(2) 0.0199(9) Uani 1 1 d . . . . .
C29 C 0.0796(2) 0.2920(3) 0.4309(2) 0.0228(9) Uani 1 1 d . . . . .
H29 H 0.0956 0.2632 0.3974 0.027 Uiso 1 1 calc R . . . .
C30 C 0.0332(2) 0.2622(3) 0.4685(3) 0.0270(10) Uani 1 1 d . . . . .
H30 H 0.0180 0.2137 0.4598 0.032 Uiso 1 1 calc R . . . .
C31 C 0.0099(2) 0.3043(3) 0.5182(3) 0.0309(11) Uani 1 1 d . . . . .
H31 H -0.0214 0.2844 0.5427 0.037 Uiso 1 1 calc R . . . .
C32 C 0.0327(3) 0.3768(3) 0.5325(3) 0.0303(11) Uani 1 1 d . . . . .
H32 H 0.0174 0.4049 0.5669 0.036 Uiso 1 1 calc R . . . .
C33 C 0.0788(2) 0.4066(3) 0.4947(3) 0.0263(10) Uani 1 1 d . . . . .
H33 H 0.0941 0.4549 0.5041 0.032 Uiso 1 1 calc R . . . .
C34 C 0.2450(2) 0.4824(3) 0.5133(2) 0.0198(9) Uani 1 1 d . . . . .
C35 C 0.2366(2) 0.5367(3) 0.5648(2) 0.0212(9) Uani 1 1 d . . . . .
C36 C 0.2788(2) 0.5337(3) 0.6336(2) 0.0225(9) Uani 1 1 d . . . . .
H36 H 0.2740 0.5700 0.6669 0.027 Uiso 1 1 calc R . . . .
C37 C 0.3279(2) 0.4787(3) 0.6546(2) 0.0211(9) Uani 1 1 d . . . . .
C38 C 0.3356(2) 0.4264(3) 0.6038(2) 0.0223(9) Uani 1 1 d . . . . .
H38 H 0.3682 0.3894 0.6170 0.027 Uiso 1 1 calc R . . . .
C39 C 0.2960(2) 0.4273(3) 0.5334(2) 0.0198(9) Uani 1 1 d . . . . .
C40 C 0.1834(2) 0.5987(3) 0.5495(2) 0.0242(10) Uani 1 1 d . . . . .
H40 H 0.1486 0.5833 0.5073 0.029 Uiso 1 1 calc R . . . .
C41 C 0.2157(3) 0.6697(3) 0.5280(3) 0.0403(13) Uani 1 1 d . . . . .
H41A H 0.2506 0.6866 0.5678 0.060 Uiso 1 1 calc GR . . . .
H41B H 0.1810 0.7070 0.5155 0.060 Uiso 1 1 calc GR . . . .
H41C H 0.2356 0.6599 0.4873 0.060 Uiso 1 1 calc GR . . . .
C42 C 0.1465(3) 0.6113(4) 0.6099(3) 0.0431(15) Uani 1 1 d . . . . .
H42A H 0.1305 0.5648 0.6244 0.065 Uiso 1 1 calc GR . . . .
H42B H 0.1081 0.6436 0.5935 0.065 Uiso 1 1 calc GR . . . .
H42C H 0.1773 0.6335 0.6502 0.065 Uiso 1 1 calc GR . . . .
C43 C 0.3706(2) 0.4769(3) 0.7318(2) 0.0253(10) Uani 1 1 d . . . . .
H43 H 0.3410 0.4936 0.7636 0.030 Uiso 1 1 calc R . . . .
C44 C 0.4305(3) 0.5310(3) 0.7405(3) 0.0356(12) Uani 1 1 d . . . . .
H44A H 0.4604 0.5164 0.7096 0.053 Uiso 1 1 calc GR . . . .
H44B H 0.4556 0.5308 0.7898 0.053 Uiso 1 1 calc GR . . . .
H44C H 0.4133 0.5799 0.7277 0.053 Uiso 1 1 calc GR . . . .
C45 C 0.3965(3) 0.3995(3) 0.7569(3) 0.0371(13) Uani 1 1 d . . . . .
H45A H 0.3585 0.3657 0.7494 0.056 Uiso 1 1 calc GR . . . .
H45B H 0.4180 0.4009 0.8073 0.056 Uiso 1 1 calc GR . . . .
H45C H 0.4292 0.3833 0.7298 0.056 Uiso 1 1 calc GR . . . .
C46 C 0.3080(2) 0.3655(3) 0.4834(2) 0.0211(9) Uani 1 1 d . . . . .
H46 H 0.2857 0.3787 0.4338 0.025 Uiso 1 1 calc R . . . .
C47 C 0.3849(2) 0.3521(3) 0.4869(3) 0.0282(10) Uani 1 1 d . . . . .
H47A H 0.4056 0.3971 0.4753 0.042 Uiso 1 1 calc GR . . . .
H47B H 0.3900 0.3144 0.4529 0.042 Uiso 1 1 calc GR . . . .
H47C H 0.4069 0.3365 0.5346 0.042 Uiso 1 1 calc GR . . . .
C48 C 0.2760(2) 0.2937(3) 0.5035(3) 0.0284(10) Uani 1 1 d . . . . .
H48A H 0.2978 0.2799 0.5519 0.043 Uiso 1 1 calc GR . . . .
H48B H 0.2824 0.2551 0.4709 0.043 Uiso 1 1 calc GR . . . .
H48C H 0.2279 0.3011 0.5005 0.043 Uiso 1 1 calc GR . . . .
C49 C 0.2640(2) 0.5996(2) 0.3486(2) 0.0191(9) Uani 1 1 d . . . . .
C50 C 0.2167(2) 0.6578(3) 0.3265(3) 0.0238(10) Uani 1 1 d . . . . .
C51 C 0.2381(3) 0.7308(3) 0.3422(3) 0.0315(11) Uani 1 1 d . . . . .
H51 H 0.2070 0.7688 0.3267 0.038 Uiso 1 1 calc R . . . .
C52 C 0.3033(3) 0.7487(3) 0.3797(4) 0.0380(13) Uani 1 1 d . . . . .
C53 C 0.3494(2) 0.6920(3) 0.3993(3) 0.0327(12) Uani 1 1 d . . . . .
H53 H 0.3941 0.7033 0.4228 0.039 Uiso 1 1 calc R . . . .
C54 C 0.3316(2) 0.6179(3) 0.3852(3) 0.0233(10) Uani 1 1 d . . . . .
C55 C 0.1417(2) 0.6461(3) 0.2902(3) 0.0261(10) Uani 1 1 d . . . . .
H55 H 0.1348 0.5932 0.2797 0.031 Uiso 1 1 calc R . . . .
C56 C 0.1218(3) 0.6883(3) 0.2187(3) 0.0335(12) Uani 1 1 d . . . . .
H56A H 0.1290 0.7403 0.2275 0.050 Uiso 1 1 calc GR . . . .
H56B H 0.0743 0.6795 0.1974 0.050 Uiso 1 1 calc GR . . . .
H56C H 0.1495 0.6716 0.1865 0.050 Uiso 1 1 calc GR . . . .
C57 C 0.0953(2) 0.6682(3) 0.3405(3) 0.0263(10) Uani 1 1 d . . . . .
H57A H 0.1050 0.6375 0.3828 0.039 Uiso 1 1 calc GR . . . .
H57B H 0.0482 0.6621 0.3162 0.039 Uiso 1 1 calc GR . . . .
H57C H 0.1036 0.7190 0.3545 0.039 Uiso 1 1 calc GR . . . .
C58 C 0.3226(3) 0.8287(3) 0.4042(4) 0.0525(18) Uani 1 1 d . . . . .
H58 H 0.3718 0.8295 0.4262 0.063 Uiso 1 1 calc R . . . .
C59 C 0.3107(6) 0.8800(4) 0.3460(5) 0.083(3) Uani 1 1 d . . . . .
H59A H 0.3397 0.8681 0.3134 0.124 Uiso 1 1 calc GR . . . .
H59B H 0.3209 0.9292 0.3645 0.124 Uiso 1 1 calc GR . . . .
H59C H 0.2635 0.8774 0.3209 0.124 Uiso 1 1 calc GR . . . .
C60 C 0.2847(4) 0.8540(4) 0.4608(5) 0.072(2) Uani 1 1 d . . . . .
H60A H 0.2362 0.8477 0.4428 0.108 Uiso 1 1 calc GR . . . .
H60B H 0.2944 0.9053 0.4716 0.108 Uiso 1 1 calc GR . . . .
H60C H 0.2993 0.8251 0.5038 0.108 Uiso 1 1 calc GR . . . .
C61 C 0.3865(2) 0.5606(3) 0.4127(3) 0.0269(10) Uani 1 1 d . . . . .
H61 H 0.3652 0.5116 0.4038 0.032 Uiso 1 1 calc R . . . .
C62 C 0.4442(3) 0.5649(3) 0.3717(3) 0.0346(12) Uani 1 1 d . . . . .
H62A H 0.4260 0.5559 0.3214 0.052 Uiso 1 1 calc GR . . . .
H62B H 0.4784 0.5284 0.3903 0.052 Uiso 1 1 calc GR . . . .
H62C H 0.4646 0.6132 0.3778 0.052 Uiso 1 1 calc GR . . . .
C63 C 0.4152(3) 0.5678(3) 0.4939(3) 0.0321(11) Uani 1 1 d . . . . .
H63A H 0.4386 0.6142 0.5039 0.048 Uiso 1 1 calc GR . . . .
H63B H 0.4468 0.5281 0.5100 0.048 Uiso 1 1 calc GR . . . .
H63C H 0.3783 0.5655 0.5188 0.048 Uiso 1 1 calc GR . . . .
N1 N 0.15415(18) 0.3706(2) 0.33815(18) 0.0181(7) Uani 1 1 d . . . . .
P1 P 0.18632(5) 0.48932(6) 0.42331(6) 0.0171(2) Uani 1 1 d . . . . .
P2 P 0.23926(5) 0.50020(6) 0.33556(6) 0.0173(2) Uani 1 1 d . . . . .
Th1 Th 0.17392(2) 0.39237(2) 0.22905(2) 0.01651(6) Uani 1 1 d . . . . .
C70 C 0.3623(5) 0.4078(6) 0.9813(5) 0.100(4) Uani 1 1 d . . . . .
H70A H 0.3615 0.3871 0.9345 0.150 Uiso 1 1 calc GR . . . .
H70B H 0.3350 0.4519 0.9760 0.150 Uiso 1 1 calc GR . . . .
H70C H 0.3440 0.3725 1.0099 0.150 Uiso 1 1 calc GR . . . .
C71 C 0.4346(5) 0.4261(7) 1.0177(5) 0.105(4) Uani 1 1 d . . . . .
H71A H 0.4361 0.4385 1.0678 0.126 Uiso 1 1 calc R . . . .
H71B H 0.4631 0.3827 1.0171 0.126 Uiso 1 1 calc R . . . .
C72 C 0.4634(4) 0.4891(5) 0.9827(4) 0.076(3) Uani 1 1 d . . . . .
H72A H 0.4341 0.5318 0.9830 0.091 Uiso 1 1 calc R . . . .
H72B H 0.4614 0.4762 0.9327 0.091 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
C64 H64 0.9300 . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 H65 0.9300 . ?
C65 C66 1.3900 . ?
C66 H66 0.9300 . ?
C66 C67 1.3900 . ?
C67 H67 0.9300 . ?
C67 C68 1.3900 . ?
C68 H68 0.9300 . ?
C68 C69 1.3900 . ?
C69 H69 0.9300 . ?
C1 C2 1.414(6) . ?
C1 C5 1.414(6) . ?
C1 C6 1.515(6) . ?
C1 Th1 2.845(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.420(6) . ?
C2 Th1 2.825(4) . ?
C3 C4 1.410(6) . ?
C3 C10 1.522(6) . ?
C3 Th1 2.855(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.429(6) . ?
C4 Th1 2.821(4) . ?
C5 H5 0.9300 . ?
C5 Th1 2.799(4) . ?
C6 C7 1.541(6) . ?
C6 C8 1.526(6) . ?
C6 C9 1.531(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.540(7) . ?
C10 C12 1.529(7) . ?
C10 C13 1.532(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.405(6) . ?
C14 C18 1.418(6) . ?
C14 C19 1.522(6) . ?
C14 Th1 2.856(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.419(6) . ?
C15 Th1 2.848(4) . ?
C16 C17 1.427(6) . ?
C16 C23 1.514(6) . ?
C16 Th1 2.864(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.413(6) . ?
C17 Th1 2.786(4) . ?
C18 H18 0.9300 . ?
C18 Th1 2.791(4) . ?
C19 C20 1.530(6) . ?
C19 C21 1.531(7) . ?
C19 C22 1.534(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.522(7) . ?
C23 C25 1.527(6) . ?
C23 C26 1.549(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.494(6) . ?
C27 N1 1.282(6) . ?
C27 P1 1.844(4) . ?
C28 C29 1.403(6) . ?
C28 C33 1.389(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.396(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.371(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.394(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.421(6) . ?
C34 C39 1.415(6) . ?
C34 P1 1.855(4) . ?
C35 C36 1.394(6) . ?
C35 C40 1.528(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.392(6) . ?
C37 C38 1.382(6) . ?
C37 C43 1.527(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.398(6) . ?
C39 C46 1.520(6) . ?
C40 H40 0.9800 . ?
C40 C41 1.530(7) . ?
C40 C42 1.510(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9800 . ?
C43 C44 1.526(7) . ?
C43 C45 1.531(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C47 1.541(6) . ?
C46 C48 1.530(6) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.414(6) . ?
C49 C54 1.418(6) . ?
C49 P2 1.866(4) . ?
C50 C51 1.399(7) . ?
C50 C55 1.522(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.379(7) . ?
C52 C53 1.375(7) . ?
C52 C58 1.542(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.396(6) . ?
C54 C61 1.515(6) . ?
C55 H55 0.9800 . ?
C55 C56 1.532(7) . ?
C55 C57 1.521(7) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58 0.9800 . ?
C58 C59 1.423(10) . ?
C58 C60 1.514(10) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9800 . ?
C61 C62 1.527(7) . ?
C61 C63 1.529(7) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
N1 Th1 2.227(3) . ?
P1 P2 2.1677(15) . ?
P2 Th1 2.9059(11) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 C71 1.496(12) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.495(12) . ?
C72 C72 1.520(14) 3_667 ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?

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
C65 C64 H64 120.0 . . ?
C65 C64 C69 120.0 . . ?
C69 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C64 C69 H69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69 120.0 . . ?
C2 C1 C6 126.9(4) . . ?
C2 C1 Th1 74.8(2) . . ?
C5 C1 C2 106.6(4) . . ?
C5 C1 C6 125.8(4) . . ?
C5 C1 Th1 73.7(2) . . ?
C6 C1 Th1 124.3(3) . . ?
C1 C2 H2 125.1 . . ?
C1 C2 C3 109.8(4) . . ?
C1 C2 Th1 76.3(3) . . ?
C3 C2 H2 125.1 . . ?
C3 C2 Th1 76.7(3) . . ?
Th1 C2 H2 113.9 . . ?
C2 C3 C10 126.4(4) . . ?
C2 C3 Th1 74.4(2) . . ?
C4 C3 C2 106.8(4) . . ?
C4 C3 C10 126.8(4) . . ?
C4 C3 Th1 74.3(3) . . ?
C10 C3 Th1 117.1(3) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.2(4) . . ?
C3 C4 Th1 76.9(3) . . ?
C5 C4 H4 125.9 . . ?
C5 C4 Th1 74.4(2) . . ?
Th1 C4 H4 115.0 . . ?
C1 C5 C4 108.5(4) . . ?
C1 C5 H5 125.8 . . ?
C1 C5 Th1 77.3(2) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 Th1 76.1(2) . . ?
Th1 C5 H5 113.1 . . ?
C1 C6 C7 107.7(4) . . ?
C1 C6 C8 111.0(4) . . ?
C1 C6 C9 111.7(4) . . ?
C8 C6 C7 108.3(4) . . ?
C8 C6 C9 109.5(4) . . ?
C9 C6 C7 108.5(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C11 108.3(4) . . ?
C3 C10 C12 109.7(4) . . ?
C3 C10 C13 110.9(4) . . ?
C12 C10 C11 110.2(4) . . ?
C12 C10 C13 109.4(4) . . ?
C13 C10 C11 108.4(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C18 106.9(4) . . ?
C15 C14 C19 127.2(4) . . ?
C15 C14 Th1 75.4(2) . . ?
C18 C14 C19 124.8(4) . . ?
C18 C14 Th1 72.9(2) . . ?
C19 C14 Th1 126.4(3) . . ?
C14 C15 H15 124.9 . . ?
C14 C15 C16 110.1(4) . . ?
C14 C15 Th1 76.0(3) . . ?
C16 C15 H15 124.9 . . ?
C16 C15 Th1 76.2(3) . . ?
Th1 C15 H15 114.7 . . ?
C15 C16 C17 105.9(4) . . ?
C15 C16 C23 128.2(4) . . ?
C15 C16 Th1 75.0(3) . . ?
C17 C16 C23 125.6(4) . . ?
C17 C16 Th1 72.3(3) . . ?
C23 C16 Th1 122.8(3) . . ?
C16 C17 H17 125.6 . . ?
C16 C17 Th1 78.4(3) . . ?
C18 C17 C16 108.7(4) . . ?
C18 C17 H17 125.6 . . ?
C18 C17 Th1 75.5(3) . . ?
Th1 C17 H17 112.7 . . ?
C14 C18 H18 125.9 . . ?
C14 C18 Th1 78.0(3) . . ?
C17 C18 C14 108.3(4) . . ?
C17 C18 H18 125.9 . . ?
C17 C18 Th1 75.1(3) . . ?
Th1 C18 H18 113.4 . . ?
C14 C19 C20 108.0(4) . . ?
C14 C19 C21 112.0(4) . . ?
C14 C19 C22 110.7(4) . . ?
C20 C19 C21 109.2(4) . . ?
C20 C19 C22 108.7(4) . . ?
C21 C19 C22 108.2(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C24 110.8(4) . . ?
C16 C23 C25 112.5(4) . . ?
C16 C23 C26 107.1(4) . . ?
C24 C23 C25 109.0(4) . . ?
C24 C23 C26 109.1(4) . . ?
C25 C23 C26 108.2(4) . . ?
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 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P1 118.6(3) . . ?
N1 C27 C28 123.2(4) . . ?
N1 C27 P1 116.9(3) . . ?
C29 C28 C27 119.1(4) . . ?
C33 C28 C27 122.1(4) . . ?
C33 C28 C29 118.7(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(5) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(5) . . ?
C33 C32 H32 120.4 . . ?
C28 C33 C32 121.0(5) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 P1 116.2(3) . . ?
C39 C34 C35 119.1(4) . . ?
C39 C34 P1 124.7(3) . . ?
C34 C35 C40 123.9(4) . . ?
C36 C35 C34 118.7(4) . . ?
C36 C35 C40 117.4(4) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.7(4) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 C43 120.1(4) . . ?
C38 C37 C36 117.8(4) . . ?
C38 C37 C43 122.1(4) . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C39 122.3(4) . . ?
C39 C38 H38 118.9 . . ?
C34 C39 C46 123.5(4) . . ?
C38 C39 C34 119.3(4) . . ?
C38 C39 C46 117.1(4) . . ?
C35 C40 H40 106.6 . . ?
C35 C40 C41 110.5(4) . . ?
C41 C40 H40 106.6 . . ?
C42 C40 C35 113.6(4) . . ?
C42 C40 H40 106.6 . . ?
C42 C40 C41 112.3(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43 107.4 . . ?
C37 C43 C45 113.5(4) . . ?
C44 C43 C37 110.6(4) . . ?
C44 C43 H43 107.4 . . ?
C44 C43 C45 110.4(4) . . ?
C45 C43 H43 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C46 H46 108.7 . . ?
C39 C46 C47 112.3(4) . . ?
C39 C46 C48 109.7(4) . . ?
C47 C46 H46 108.7 . . ?
C48 C46 H46 108.7 . . ?
C48 C46 C47 108.8(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 118.4(4) . . ?
C50 C49 P2 122.5(3) . . ?
C54 C49 P2 119.1(3) . . ?
C49 C50 C55 124.0(4) . . ?
C51 C50 C49 119.0(4) . . ?
C51 C50 C55 116.8(4) . . ?
C50 C51 H51 118.6 . . ?
C52 C51 C50 122.8(5) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 C58 121.5(5) . . ?
C53 C52 C51 117.7(5) . . ?
C53 C52 C58 120.6(5) . . ?
C52 C53 H53 118.7 . . ?
C52 C53 C54 122.5(5) . . ?
C54 C53 H53 118.7 . . ?
C49 C54 C61 123.4(4) . . ?
C53 C54 C49 119.5(4) . . ?
C53 C54 C61 117.1(4) . . ?
C50 C55 H55 107.9 . . ?
C50 C55 C56 111.9(4) . . ?
C56 C55 H55 107.9 . . ?
C57 C55 C50 110.6(4) . . ?
C57 C55 H55 107.9 . . ?
C57 C55 C56 110.5(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52 C58 H58 107.7 . . ?
C59 C58 C52 112.9(6) . . ?
C59 C58 H58 107.7 . . ?
C59 C58 C60 109.2(7) . . ?
C60 C58 C52 111.5(5) . . ?
C60 C58 H58 107.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 C61 H61 107.7 . . ?
C54 C61 C62 111.0(4) . . ?
C54 C61 C63 111.9(4) . . ?
C62 C61 H61 107.7 . . ?
C62 C61 C63 110.5(4) . . ?
C63 C61 H61 107.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C27 N1 Th1 147.5(3) . . ?
C27 P1 C34 108.0(2) . . ?
C27 P1 P2 97.58(16) . . ?
C34 P1 P2 113.49(14) . . ?
C49 P2 P1 98.30(15) . . ?
C49 P2 Th1 143.53(15) . . ?
P1 P2 Th1 104.71(5) . . ?
C1 Th1 C3 48.00(13) . . ?
C1 Th1 C14 154.37(13) . . ?
C1 Th1 C15 146.96(13) . . ?
C1 Th1 C16 118.70(13) . . ?
C1 Th1 P2 109.31(9) . . ?
C2 Th1 C1 28.88(13) . . ?
C2 Th1 C3 28.94(12) . . ?
C2 Th1 C14 143.71(13) . . ?
C2 Th1 C15 165.71(13) . . ?
C2 Th1 C16 140.32(13) . . ?
C2 Th1 P2 95.19(10) . . ?
C3 Th1 C14 115.73(13) . . ?
C3 Th1 C16 122.36(13) . . ?
C3 Th1 P2 110.39(10) . . ?
C4 Th1 C1 48.04(13) . . ?
C4 Th1 C2 47.45(13) . . ?
C4 Th1 C3 28.76(13) . . ?
C4 Th1 C14 107.40(13) . . ?
C4 Th1 C15 118.36(13) . . ?
C4 Th1 C16 95.70(13) . . ?
C4 Th1 P2 138.99(10) . . ?
C5 Th1 C1 29.00(13) . . ?
C5 Th1 C2 47.56(13) . . ?
C5 Th1 C3 48.00(13) . . ?
C5 Th1 C4 29.45(13) . . ?
C5 Th1 C14 126.12(13) . . ?
C5 Th1 C15 122.12(13) . . ?
C5 Th1 C16 93.54(13) . . ?
C5 Th1 P2 138.25(10) . . ?
C14 Th1 C16 47.76(12) . . ?
C14 Th1 P2 94.72(9) . . ?
C15 Th1 C3 138.08(13) . . ?
C15 Th1 C14 28.53(13) . . ?
C15 Th1 C16 28.78(12) . . ?
C15 Th1 P2 97.59(9) . . ?
C16 Th1 P2 124.13(9) . . ?
C17 Th1 C1 108.50(13) . . ?
C17 Th1 C2 118.36(13) . . ?
C17 Th1 C3 94.58(14) . . ?
C17 Th1 C4 70.91(13) . . ?
C17 Th1 C5 79.53(13) . . ?
C17 Th1 C14 47.99(13) . . ?
C17 Th1 C15 47.53(13) . . ?
C17 Th1 C16 29.21(13) . . ?
C17 Th1 C18 29.36(13) . . ?
C17 Th1 P2 142.18(9) . . ?
C18 Th1 C1 125.54(13) . . ?
C18 Th1 C2 119.87(13) . . ?
C18 Th1 C3 91.00(14) . . ?
C18 Th1 C4 78.42(13) . . ?
C18 Th1 C5 98.59(13) . . ?
C18 Th1 C14 29.07(13) . . ?
C18 Th1 C15 47.44(14) . . ?
C18 Th1 C16 48.15(13) . . ?
C18 Th1 P2 119.29(9) . . ?
N1 Th1 C1 88.53(13) . . ?
N1 Th1 C2 106.52(13) . . ?
N1 Th1 C3 134.66(13) . . ?
N1 Th1 C4 131.11(13) . . ?
N1 Th1 C5 101.69(13) . . ?
N1 Th1 C14 109.52(13) . . ?
N1 Th1 C15 84.38(13) . . ?
N1 Th1 C16 86.38(13) . . ?
N1 Th1 C17 114.18(14) . . ?
N1 Th1 C18 131.07(14) . . ?
N1 Th1 P2 67.35(10) . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
C70 C71 H71A 109.0 . . ?
C70 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C72 C71 C70 112.8(9) . . ?
C72 C71 H71A 109.0 . . ?
C72 C71 H71B 109.0 . . ?
C71 C72 C72 115.7(10) . 3_667 ?
C71 C72 H72A 108.4 . . ?
C71 C72 H72B 108.4 . . ?
C72 C72 H72A 108.4 3_667 . ?
C72 C72 H72B 108.4 3_667 . ?
H72A C72 H72B 107.4 . . ?

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
C64 C65 C66 C67 0.0 . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C1 C2 C3 C4 -2.2(5) . . . . ?
C1 C2 C3 C10 177.6(4) . . . . ?
C1 C2 C3 Th1 -69.9(3) . . . . ?
C2 C1 C5 C4 -2.4(5) . . . . ?
C2 C1 C5 Th1 68.1(3) . . . . ?
C2 C1 C6 C7 85.4(5) . . . . ?
C2 C1 C6 C8 -156.2(4) . . . . ?
C2 C1 C6 C9 -33.7(6) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 Th1 -67.8(3) . . . . ?
C2 C3 C10 C11 66.3(6) . . . . ?
C2 C3 C10 C12 -54.0(6) . . . . ?
C2 C3 C10 C13 -174.9(4) . . . . ?
C3 C4 C5 C1 1.1(5) . . . . ?
C3 C4 C5 Th1 -70.2(3) . . . . ?
C4 C3 C10 C11 -114.0(5) . . . . ?
C4 C3 C10 C12 125.7(5) . . . . ?
C4 C3 C10 C13 4.8(6) . . . . ?
C5 C1 C2 C3 2.8(5) . . . . ?
C5 C1 C2 Th1 -67.3(3) . . . . ?
C5 C1 C6 C7 -83.8(5) . . . . ?
C5 C1 C6 C8 34.6(6) . . . . ?
C5 C1 C6 C9 157.1(4) . . . . ?
C6 C1 C2 C3 -168.1(4) . . . . ?
C6 C1 C2 Th1 121.7(4) . . . . ?
C6 C1 C5 C4 168.7(4) . . . . ?
C6 C1 C5 Th1 -120.8(4) . . . . ?
C10 C3 C4 C5 -179.1(4) . . . . ?
C10 C3 C4 Th1 112.4(4) . . . . ?
C14 C15 C16 C17 -3.0(5) . . . . ?
C14 C15 C16 C23 170.5(4) . . . . ?
C14 C15 C16 Th1 -69.3(3) . . . . ?
C15 C14 C18 C17 -1.3(5) . . . . ?
C15 C14 C18 Th1 68.4(3) . . . . ?
C15 C14 C19 C20 100.2(5) . . . . ?
C15 C14 C19 C21 -139.6(5) . . . . ?
C15 C14 C19 C22 -18.7(7) . . . . ?
C15 C16 C17 C18 2.1(5) . . . . ?
C15 C16 C17 Th1 -68.1(3) . . . . ?
C15 C16 C23 C24 10.8(6) . . . . ?
C15 C16 C23 C25 133.1(5) . . . . ?
C15 C16 C23 C26 -108.1(5) . . . . ?
C16 C17 C18 C14 -0.5(5) . . . . ?
C16 C17 C18 Th1 -72.2(3) . . . . ?
C17 C16 C23 C24 -176.9(4) . . . . ?
C17 C16 C23 C25 -54.6(6) . . . . ?
C17 C16 C23 C26 64.2(6) . . . . ?
C18 C14 C15 C16 2.7(5) . . . . ?
C18 C14 C15 Th1 -66.7(3) . . . . ?
C18 C14 C19 C20 -66.3(6) . . . . ?
C18 C14 C19 C21 54.0(6) . . . . ?
C18 C14 C19 C22 174.8(4) . . . . ?
C19 C14 C15 C16 -165.7(4) . . . . ?
C19 C14 C15 Th1 124.9(5) . . . . ?
C19 C14 C18 C17 167.4(4) . . . . ?
C19 C14 C18 Th1 -122.9(4) . . . . ?
C23 C16 C17 C18 -171.6(4) . . . . ?
C23 C16 C17 Th1 118.2(4) . . . . ?
C27 C28 C29 C30 -176.5(4) . . . . ?
C27 C28 C33 C32 176.7(4) . . . . ?
C28 C27 N1 Th1 148.8(4) . . . . ?
C28 C27 P1 C34 65.7(4) . . . . ?
C28 C27 P1 P2 -176.6(3) . . . . ?
C28 C29 C30 C31 -0.5(7) . . . . ?
C29 C28 C33 C32 -1.1(7) . . . . ?
C29 C30 C31 C32 -0.7(7) . . . . ?
C30 C31 C32 C33 1.0(8) . . . . ?
C31 C32 C33 C28 -0.1(8) . . . . ?
C33 C28 C29 C30 1.4(6) . . . . ?
C34 C35 C36 C37 -1.6(7) . . . . ?
C34 C35 C40 C41 -95.9(5) . . . . ?
C34 C35 C40 C42 136.8(5) . . . . ?
C34 C39 C46 C47 136.9(4) . . . . ?
C34 C39 C46 C48 -102.0(5) . . . . ?
C35 C34 C39 C38 1.7(6) . . . . ?
C35 C34 C39 C46 178.2(4) . . . . ?
C35 C34 P1 C27 -130.6(3) . . . . ?
C35 C34 P1 P2 122.4(3) . . . . ?
C35 C36 C37 C38 1.7(7) . . . . ?
C35 C36 C37 C43 -177.5(4) . . . . ?
C36 C35 C40 C41 84.2(5) . . . . ?
C36 C35 C40 C42 -43.1(6) . . . . ?
C36 C37 C38 C39 -0.1(7) . . . . ?
C36 C37 C43 C44 -81.7(5) . . . . ?
C36 C37 C43 C45 153.6(5) . . . . ?
C37 C38 C39 C34 -1.6(7) . . . . ?
C37 C38 C39 C46 -178.3(4) . . . . ?
C38 C37 C43 C44 99.1(5) . . . . ?
C38 C37 C43 C45 -25.6(6) . . . . ?
C38 C39 C46 C47 -46.5(5) . . . . ?
C38 C39 C46 C48 74.6(5) . . . . ?
C39 C34 C35 C36 -0.1(6) . . . . ?
C39 C34 C35 C40 180.0(4) . . . . ?
C39 C34 P1 C27 48.9(4) . . . . ?
C39 C34 P1 P2 -58.1(4) . . . . ?
C40 C35 C36 C37 178.3(4) . . . . ?
C43 C37 C38 C39 179.1(4) . . . . ?
C49 C50 C51 C52 -1.2(8) . . . . ?
C49 C50 C55 C56 -126.1(5) . . . . ?
C49 C50 C55 C57 110.3(5) . . . . ?
C49 C54 C61 C62 113.4(5) . . . . ?
C49 C54 C61 C63 -122.6(5) . . . . ?
C50 C49 C54 C53 0.9(7) . . . . ?
C50 C49 C54 C61 179.0(4) . . . . ?
C50 C49 P2 P1 -77.1(4) . . . . ?
C50 C49 P2 Th1 51.9(5) . . . . ?
C50 C51 C52 C53 2.9(9) . . . . ?
C50 C51 C52 C58 -172.5(6) . . . . ?
C51 C50 C55 C56 57.8(6) . . . . ?
C51 C50 C55 C57 -65.8(6) . . . . ?
C51 C52 C53 C54 -2.7(9) . . . . ?
C51 C52 C58 C59 -56.8(9) . . . . ?
C51 C52 C58 C60 66.5(9) . . . . ?
C52 C53 C54 C49 0.9(8) . . . . ?
C52 C53 C54 C61 -177.3(5) . . . . ?
C53 C52 C58 C59 128.0(8) . . . . ?
C53 C52 C58 C60 -108.7(7) . . . . ?
C53 C54 C61 C62 -68.5(6) . . . . ?
C53 C54 C61 C63 55.5(6) . . . . ?
C54 C49 C50 C51 -0.8(7) . . . . ?
C54 C49 C50 C55 -176.8(4) . . . . ?
C54 C49 P2 P1 99.7(4) . . . . ?
C54 C49 P2 Th1 -131.3(3) . . . . ?
C55 C50 C51 C52 175.1(5) . . . . ?
C58 C52 C53 C54 172.7(6) . . . . ?
N1 C27 C28 C29 20.6(6) . . . . ?
N1 C27 C28 C33 -157.3(4) . . . . ?
N1 C27 P1 C34 -126.9(3) . . . . ?
N1 C27 P1 P2 -9.2(3) . . . . ?
P1 C27 C28 C29 -172.9(3) . . . . ?
P1 C27 C28 C33 9.3(6) . . . . ?
P1 C27 N1 Th1 -18.0(7) . . . . ?
P1 C34 C35 C36 179.4(3) . . . . ?
P1 C34 C35 C40 -0.5(6) . . . . ?
P1 C34 C39 C38 -177.8(3) . . . . ?
P1 C34 C39 C46 -1.3(6) . . . . ?
P2 C49 C50 C51 176.0(4) . . . . ?
P2 C49 C50 C55 0.1(7) . . . . ?
P2 C49 C54 C53 -176.0(4) . . . . ?
P2 C49 C54 C61 2.0(6) . . . . ?
Th1 C1 C2 C3 70.2(3) . . . . ?
Th1 C1 C5 C4 -70.5(3) . . . . ?
Th1 C1 C6 C7 -178.0(3) . . . . ?
Th1 C1 C6 C8 -59.6(5) . . . . ?
Th1 C1 C6 C9 62.9(5) . . . . ?
Th1 C2 C3 C4 67.8(3) . . . . ?
Th1 C2 C3 C10 -112.5(4) . . . . ?
Th1 C3 C4 C5 68.5(3) . . . . ?
Th1 C3 C10 C11 -23.8(5) . . . . ?
Th1 C3 C10 C12 -144.1(3) . . . . ?
Th1 C3 C10 C13 95.0(4) . . . . ?
Th1 C4 C5 C1 71.3(3) . . . . ?
Th1 C14 C15 C16 69.4(3) . . . . ?
Th1 C14 C18 C17 -69.7(3) . . . . ?
Th1 C14 C19 C20 -160.2(3) . . . . ?
Th1 C14 C19 C21 -40.0(5) . . . . ?
Th1 C14 C19 C22 80.9(5) . . . . ?
Th1 C15 C16 C17 66.2(3) . . . . ?
Th1 C15 C16 C23 -120.2(5) . . . . ?
Th1 C16 C17 C18 70.2(3) . . . . ?
Th1 C16 C23 C24 -85.8(4) . . . . ?
Th1 C16 C23 C25 36.5(5) . . . . ?
Th1 C16 C23 C26 155.3(3) . . . . ?
Th1 C17 C18 C14 71.7(3) . . . . ?
C70 C71 C72 C72 179.7(11) . . . 3_667 ?

_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 1.422
_oxdiff_exptl_absorpt_empirical_full_min 0.763
