# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1904623'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2017-10-31
_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         'C55 H75 P Th'
_chemical_formula_sum            'C55 H75 P Th'
_chemical_formula_weight         999.16
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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                   11.9928(4)
_cell_length_b                   17.9174(7)
_cell_length_c                   24.0867(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.409(4)
_cell_angle_gamma                90
_cell_volume                     5054.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8265
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.2370
_cell_measurement_theta_min      3.6030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63534
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28025
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.860
_diffrn_reflns_theta_min         3.453
_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 0.998
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  25.00   1.00    5.00    --  -11.20 -99.00-120.00   45
  2  ω    -57.00  36.00   1.00    5.00    --   12.45 -37.00  60.00   93
  3  ω     17.00  92.00   1.00    5.00    --   12.45  19.00-120.00   75
;
_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      -0.0005770000
_diffrn_orient_matrix_UB_12      0.0386083000
_diffrn_orient_matrix_UB_13      -0.0065463000
_diffrn_orient_matrix_UB_21      -0.0559413000
_diffrn_orient_matrix_UB_22      0.0029764000
_diffrn_orient_matrix_UB_23      0.0050886000
_diffrn_orient_matrix_UB_31      0.0231882000
_diffrn_orient_matrix_UB_32      0.0081384000
_diffrn_orient_matrix_UB_33      0.0290002000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9422
_reflns_number_total             12102
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (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         1.056
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         12102
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.016
_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)+(0.0097P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0673
_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. Rigid bond restraints
 C53, C54, C55, C53', C54', C55'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C53 \\sim C54 \\sim C55 \\sim C53' \\sim C54' \\sim C55': within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
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(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(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C53') \\sim Ueq, Uanis(C54')
\\sim Ueq, Uanis(C55') \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C55') \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C53')=Sof(H53')=Sof(C54')=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55')=
 Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(1)
 Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55)=Sof(H55A)=
 Sof(H55B)=Sof(H55C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C47(H47), C50(H50), C53(H53), C53'(H53')
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C27(H27), C28(H28),
 C29(H29), C30(H30), C31(H31), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C43(H43), C45(H45)
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), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C54'(H54D,H54E,
 H54F), C55'(H55D,H55E,H55F)
;
_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 0.7544(3) 0.2676(2) 0.08737(14) 0.0158(8) Uani 1 1 d . U . . .
C2 C 0.7303(3) 0.2152(2) 0.12712(14) 0.0151(8) Uani 1 1 d . U . . .
H2 H 0.7828 0.1976 0.1585 0.018 Uiso 1 1 calc R . . . .
C3 C 0.6138(3) 0.1934(2) 0.11190(14) 0.0150(8) Uani 1 1 d . U . . .
C4 C 0.5648(3) 0.2358(2) 0.06276(14) 0.0175(9) Uani 1 1 d . U . . .
H4 H 0.4888 0.2344 0.0435 0.021 Uiso 1 1 calc R . . . .
C5 C 0.6514(3) 0.2804(2) 0.04815(14) 0.0176(9) Uani 1 1 d . U . . .
H5 H 0.6416 0.3131 0.0175 0.021 Uiso 1 1 calc R . . . .
C6 C 0.8715(3) 0.2969(2) 0.08344(15) 0.0222(9) Uani 1 1 d . U . . .
C7 C 0.9065(4) 0.2597(3) 0.03280(18) 0.0550(17) Uani 1 1 d . U . . .
H7A H 0.9073 0.2065 0.0377 0.083 Uiso 1 1 calc GR . . . .
H7B H 0.9813 0.2764 0.0304 0.083 Uiso 1 1 calc GR . . . .
H7C H 0.8529 0.2727 -0.0015 0.083 Uiso 1 1 calc GR . . . .
C8 C 0.8670(4) 0.3814(3) 0.0748(2) 0.0463(14) Uani 1 1 d . U . . .
H8A H 0.8104 0.3933 0.0413 0.069 Uiso 1 1 calc GR . . . .
H8B H 0.9402 0.3989 0.0704 0.069 Uiso 1 1 calc GR . . . .
H8C H 0.8475 0.4050 0.1072 0.069 Uiso 1 1 calc GR . . . .
C9 C 0.9607(3) 0.2799(3) 0.13735(16) 0.0327(11) Uani 1 1 d . U . . .
H9A H 0.9371 0.3013 0.1695 0.049 Uiso 1 1 calc GR . . . .
H9B H 1.0327 0.3009 0.1342 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.9684 0.2269 0.1422 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.5629(3) 0.1260(2) 0.13649(14) 0.0174(9) Uani 1 1 d . U . . .
C11 C 0.6026(3) 0.1225(2) 0.20125(14) 0.0258(10) Uani 1 1 d . U . . .
H11A H 0.6844 0.1200 0.2112 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.5710 0.0790 0.2153 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.5772 0.1664 0.2178 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.4323(3) 0.1279(2) 0.12030(15) 0.0239(10) Uani 1 1 d . U . . .
H12A H 0.4054 0.1736 0.1337 0.036 Uiso 1 1 calc GR . . . .
H12B H 0.4021 0.0863 0.1374 0.036 Uiso 1 1 calc GR . . . .
H12C H 0.4076 0.1251 0.0797 0.036 Uiso 1 1 calc GR . . . .
C13 C 0.6046(4) 0.0560(2) 0.11068(16) 0.0293(10) Uani 1 1 d . U . . .
H13A H 0.5818 0.0583 0.0700 0.044 Uiso 1 1 calc GR . . . .
H13B H 0.5717 0.0126 0.1242 0.044 Uiso 1 1 calc GR . . . .
H13C H 0.6863 0.0532 0.1217 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.4024(3) 0.4275(2) 0.09047(14) 0.0177(9) Uani 1 1 d . U . . .
C15 C 0.4588(3) 0.4739(2) 0.13507(15) 0.0187(9) Uani 1 1 d . U . . .
H15 H 0.4315 0.4859 0.1673 0.022 Uiso 1 1 calc R . . . .
C16 C 0.5631(3) 0.4994(2) 0.12338(14) 0.0165(9) Uani 1 1 d . U . . .
C17 C 0.5729(3) 0.4651(2) 0.07149(14) 0.0174(9) Uani 1 1 d . U . . .
H17 H 0.6337 0.4706 0.0535 0.021 Uiso 1 1 calc R . . . .
C18 C 0.4750(3) 0.4213(2) 0.05189(14) 0.0193(9) Uani 1 1 d . U . . .
H18 H 0.4606 0.3929 0.0188 0.023 Uiso 1 1 calc R . . . .
C19 C 0.2794(3) 0.3984(2) 0.08065(16) 0.0246(10) Uani 1 1 d . U . . .
C20 C 0.2143(4) 0.4266(3) 0.02267(18) 0.0538(17) Uani 1 1 d . U . . .
H20A H 0.2143 0.4801 0.0225 0.081 Uiso 1 1 calc GR . . . .
H20B H 0.1370 0.4088 0.0157 0.081 Uiso 1 1 calc GR . . . .
H20C H 0.2506 0.4085 -0.0065 0.081 Uiso 1 1 calc GR . . . .
C21 C 0.2204(3) 0.4267(2) 0.12671(17) 0.0297(10) Uani 1 1 d . U . . .
H21A H 0.2578 0.4063 0.1628 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.1419 0.4113 0.1180 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.2244 0.4802 0.1283 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.2782(3) 0.3131(3) 0.08071(17) 0.0308(11) Uani 1 1 d . U . . .
H22A H 0.3116 0.2949 0.0505 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.2009 0.2958 0.0752 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.3213 0.2951 0.1165 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.6365(3) 0.5623(2) 0.15367(14) 0.0174(9) Uani 1 1 d . U . . .
C24 C 0.6270(3) 0.5671(2) 0.21638(14) 0.0246(10) Uani 1 1 d . U . . .
H24A H 0.5501 0.5798 0.2182 0.037 Uiso 1 1 calc GR . . . .
H24B H 0.6782 0.6048 0.2354 0.037 Uiso 1 1 calc GR . . . .
H24C H 0.6467 0.5198 0.2345 0.037 Uiso 1 1 calc GR . . . .
C25 C 0.7612(3) 0.5548(2) 0.15007(15) 0.0235(10) Uani 1 1 d . U . . .
H25A H 0.7920 0.5094 0.1684 0.035 Uiso 1 1 calc GR . . . .
H25B H 0.8036 0.5966 0.1686 0.035 Uiso 1 1 calc GR . . . .
H25C H 0.7667 0.5536 0.1109 0.035 Uiso 1 1 calc GR . . . .
C26 C 0.5889(4) 0.6360(2) 0.12366(16) 0.0291(11) Uani 1 1 d . U . . .
H26A H 0.5998 0.6359 0.0853 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.6286 0.6777 0.1438 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.5089 0.6399 0.1233 0.044 Uiso 1 1 calc GR . . . .
C27 C 0.3352(3) 0.2654(2) 0.23279(14) 0.0184(9) Uani 1 1 d . U . . .
H27 H 0.3555 0.2248 0.2130 0.022 Uiso 1 1 calc R . . . .
C28 C 0.2321(3) 0.2644(3) 0.24974(15) 0.0242(10) Uani 1 1 d . U . . .
H28 H 0.1842 0.2233 0.2410 0.029 Uiso 1 1 calc R . . . .
C29 C 0.1992(3) 0.3230(3) 0.27925(16) 0.0306(11) Uani 1 1 d . U . . .
H29 H 0.1300 0.3218 0.2908 0.037 Uiso 1 1 calc R . . . .
C30 C 0.2719(3) 0.3846(3) 0.29163(16) 0.0325(11) Uani 1 1 d . U . . .
H30 H 0.2507 0.4247 0.3116 0.039 Uiso 1 1 calc R . . . .
C31 C 0.3752(3) 0.3865(2) 0.27453(15) 0.0245(10) Uani 1 1 d . U . . .
H31 H 0.4220 0.4282 0.2828 0.029 Uiso 1 1 calc R . . . .
C32 C 0.4101(3) 0.3265(2) 0.24485(13) 0.0153(9) Uani 1 1 d . U . . .
C33 C 0.5193(3) 0.3288(2) 0.22577(14) 0.0155(8) Uani 1 1 d . U . . .
C34 C 0.6208(3) 0.3453(2) 0.26228(13) 0.0142(8) Uani 1 1 d . U . . .
C35 C 0.6287(3) 0.3549(2) 0.32525(13) 0.0143(8) Uani 1 1 d . U . . .
C36 C 0.5873(3) 0.2987(2) 0.35511(15) 0.0260(10) Uani 1 1 d . U . . .
H36 H 0.5573 0.2555 0.3363 0.031 Uiso 1 1 calc R . . . .
C37 C 0.5901(4) 0.3066(3) 0.41267(15) 0.0305(11) Uani 1 1 d . U . . .
H37 H 0.5609 0.2689 0.4320 0.037 Uiso 1 1 calc R . . . .
C38 C 0.6359(3) 0.3697(3) 0.44152(15) 0.0300(11) Uani 1 1 d . U . . .
H38 H 0.6390 0.3744 0.4803 0.036 Uiso 1 1 calc R . . . .
C39 C 0.6771(3) 0.4261(2) 0.41225(15) 0.0254(10) Uani 1 1 d . U . . .
H39 H 0.7075 0.4691 0.4313 0.031 Uiso 1 1 calc R . . . .
C40 C 0.6733(3) 0.4186(2) 0.35431(14) 0.0187(9) Uani 1 1 d . U . . .
H40 H 0.7010 0.4568 0.3349 0.022 Uiso 1 1 calc R . . . .
C41 C 0.8744(3) 0.3531(2) 0.30806(13) 0.0144(8) Uani 1 1 d . U . . .
C42 C 0.8953(3) 0.2862(2) 0.33827(14) 0.0168(9) Uani 1 1 d . U . . .
C43 C 0.9826(3) 0.2847(2) 0.38770(14) 0.0196(9) Uani 1 1 d . U . . .
H43 H 0.9962 0.2404 0.4082 0.024 Uiso 1 1 calc R . . . .
C44 C 1.0484(3) 0.3458(2) 0.40691(14) 0.0205(9) Uani 1 1 d . U . . .
C45 C 1.0276(3) 0.4115(2) 0.37584(15) 0.0241(10) Uani 1 1 d . U . . .
H45 H 1.0723 0.4532 0.3880 0.029 Uiso 1 1 calc R . . . .
C46 C 0.9414(3) 0.4166(2) 0.32684(15) 0.0225(9) Uani 1 1 d . U . . .
C47 C 0.8348(4) 0.2141(2) 0.31776(17) 0.0277(10) Uani 1 1 d . U . . .
H47 H 0.7627 0.2269 0.2917 0.033 Uiso 1 1 calc R . . . .
C48 C 0.9081(4) 0.1707(3) 0.2838(2) 0.0533(16) Uani 1 1 d . U . . .
H48A H 0.9159 0.1993 0.2512 0.080 Uiso 1 1 calc GR . . . .
H48B H 0.8720 0.1239 0.2716 0.080 Uiso 1 1 calc GR . . . .
H48C H 0.9822 0.1617 0.3074 0.080 Uiso 1 1 calc GR . . . .
C49 C 0.8068(4) 0.1653(3) 0.3647(2) 0.0549(16) Uani 1 1 d . U . . .
H49A H 0.8763 0.1467 0.3881 0.082 Uiso 1 1 calc GR . . . .
H49B H 0.7601 0.1241 0.3481 0.082 Uiso 1 1 calc GR . . . .
H49C H 0.7664 0.1943 0.3875 0.082 Uiso 1 1 calc GR . . . .
C50 C 1.1437(3) 0.3414(3) 0.46014(15) 0.0299(11) Uani 1 1 d . U . . .
H50 H 1.1397 0.2918 0.4767 0.036 Uiso 1 1 calc R . . . .
C51 C 1.2603(3) 0.3482(3) 0.44546(17) 0.0519(16) Uani 1 1 d . U . . .
H51A H 1.2686 0.3101 0.4186 0.078 Uiso 1 1 calc GR . . . .
H51B H 1.3187 0.3425 0.4793 0.078 Uiso 1 1 calc GR . . . .
H51C H 1.2672 0.3964 0.4291 0.078 Uiso 1 1 calc GR . . . .
C52 C 1.1275(4) 0.3981(3) 0.50451(16) 0.0453(14) Uani 1 1 d . U . . .
H52A H 1.1358 0.4476 0.4906 0.068 Uiso 1 1 calc GR . . . .
H52B H 1.1839 0.3901 0.5389 0.068 Uiso 1 1 calc GR . . . .
H52C H 1.0526 0.3926 0.5122 0.068 Uiso 1 1 calc GR . . . .
C53 C 0.9313(6) 0.4865(4) 0.2893(3) 0.0210(16) Uani 0.712(8) 1 d . U P A 1
H53 H 0.8516 0.4897 0.2686 0.025 Uiso 0.712(8) 1 calc R . P A 1
C54 C 0.9572(6) 0.5582(4) 0.3241(3) 0.0369(19) Uani 0.712(8) 1 d . U P A 1
H54A H 0.9145 0.5586 0.3535 0.055 Uiso 0.712(8) 1 calc GR . P A 1
H54B H 0.9360 0.6006 0.2997 0.055 Uiso 0.712(8) 1 calc GR . P A 1
H54C H 1.0373 0.5605 0.3409 0.055 Uiso 0.712(8) 1 calc GR . P A 1
C55 C 1.0054(5) 0.4815(4) 0.2443(2) 0.0268(17) Uani 0.712(8) 1 d . U P A 1
H55A H 1.0847 0.4834 0.2629 0.040 Uiso 0.712(8) 1 calc GR . P A 1
H55B H 0.9877 0.5225 0.2183 0.040 Uiso 0.712(8) 1 calc GR . P A 1
H55C H 0.9899 0.4353 0.2239 0.040 Uiso 0.712(8) 1 calc GR . P A 1
C53' C 0.9084(17) 0.4972(11) 0.3079(7) 0.018(3) Uani 0.288(8) 1 d . U P A 2
H53' H 0.8348 0.4947 0.2807 0.022 Uiso 0.288(8) 1 calc R . P A 2
C54' C 0.8981(14) 0.5574(8) 0.3510(6) 0.026(3) Uani 0.288(8) 1 d . U P A 2
H54D H 0.8410 0.5433 0.3714 0.039 Uiso 0.288(8) 1 calc GR . P A 2
H54E H 0.8767 0.6037 0.3315 0.039 Uiso 0.288(8) 1 calc GR . P A 2
H54F H 0.9702 0.5634 0.3771 0.039 Uiso 0.288(8) 1 calc GR . P A 2
C55' C 0.9956(13) 0.5191(10) 0.2754(6) 0.029(3) Uani 0.288(8) 1 d . U P A 2
H55D H 1.0705 0.5105 0.2982 0.044 Uiso 0.288(8) 1 calc GR . P A 2
H55E H 0.9870 0.5711 0.2657 0.044 Uiso 0.288(8) 1 calc GR . P A 2
H55F H 0.9855 0.4900 0.2412 0.044 Uiso 0.288(8) 1 calc GR . P A 2
P1 P 0.76334(8) 0.35885(6) 0.24220(4) 0.0171(2) Uani 1 1 d . . . . .
Th1 Th 0.60707(2) 0.34679(2) 0.14554(2) 0.01230(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.415(5) . ?
C1 C5 1.404(5) . ?
C1 C6 1.521(5) . ?
C1 Th1 2.857(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.421(5) . ?
C2 Th1 2.868(4) . ?
C3 C4 1.423(5) . ?
C3 C10 1.527(5) . ?
C3 Th1 2.872(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.413(5) . ?
C4 Th1 2.784(4) . ?
C5 H5 0.9300 . ?
C5 Th1 2.781(3) . ?
C6 C7 1.526(5) . ?
C6 C8 1.527(6) . ?
C6 C9 1.525(5) . ?
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 1.531(5) . ?
C10 C12 1.531(5) . ?
C10 C13 1.531(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 1.410(5) . ?
C14 C18 1.408(5) . ?
C14 C19 1.535(5) . ?
C14 Th1 2.911(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.416(5) . ?
C15 Th1 2.866(4) . ?
C16 C17 1.420(5) . ?
C16 C23 1.517(5) . ?
C16 Th1 2.813(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.406(5) . ?
C17 Th1 2.743(4) . ?
C18 H18 0.9300 . ?
C18 Th1 2.800(3) . ?
C19 C20 1.532(5) . ?
C19 C21 1.525(5) . ?
C19 C22 1.528(6) . ?
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 1.542(5) . ?
C23 C25 1.522(5) . ?
C23 C26 1.554(5) . ?
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 0.9300 . ?
C27 C28 1.384(5) . ?
C27 C32 1.406(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.398(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.404(5) . ?
C32 C33 1.479(5) . ?
C33 C34 1.371(5) . ?
C33 Th1 2.412(4) . ?
C34 C35 1.509(4) . ?
C34 P1 1.890(4) . ?
C34 Th1 2.781(3) . ?
C35 C36 1.389(5) . ?
C35 C40 1.385(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.387(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.382(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.393(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.396(5) . ?
C41 C46 1.410(5) . ?
C41 P1 1.842(3) . ?
C42 C43 1.407(4) . ?
C42 C47 1.512(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.371(5) . ?
C44 C45 1.388(5) . ?
C44 C50 1.525(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.395(5) . ?
C46 C53 1.535(8) . ?
C46 C53' 1.54(2) . ?
C47 H47 0.9800 . ?
C47 C48 1.535(6) . ?
C47 C49 1.523(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50 0.9800 . ?
C50 C51 1.519(6) . ?
C50 C52 1.517(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53 0.9800 . ?
C53 C54 1.528(9) . ?
C53 C55 1.545(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C53' H53' 0.9800 . ?
C53' C54' 1.52(2) . ?
C53' C55' 1.49(2) . ?
C54' H54D 0.9600 . ?
C54' H54E 0.9600 . ?
C54' H54F 0.9600 . ?
C55' H55D 0.9600 . ?
C55' H55E 0.9600 . ?
C55' H55F 0.9600 . ?
P1 Th1 2.6654(9) . ?

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 126.7(3) . . ?
C2 C1 Th1 76.1(2) . . ?
C5 C1 C2 106.6(3) . . ?
C5 C1 C6 126.3(3) . . ?
C5 C1 Th1 72.6(2) . . ?
C6 C1 Th1 122.4(3) . . ?
C1 C2 H2 125.0 . . ?
C1 C2 C3 109.9(3) . . ?
C1 C2 Th1 75.3(2) . . ?
C3 C2 H2 125.0 . . ?
C3 C2 Th1 75.8(2) . . ?
Th1 C2 H2 115.7 . . ?
C2 C3 C4 105.9(3) . . ?
C2 C3 C10 124.7(3) . . ?
C2 C3 Th1 75.5(2) . . ?
C4 C3 C10 128.1(3) . . ?
C4 C3 Th1 72.0(2) . . ?
C10 C3 Th1 127.5(2) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 Th1 78.9(2) . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 Th1 75.2(2) . . ?
Th1 C4 H4 112.6 . . ?
C1 C5 C4 109.1(3) . . ?
C1 C5 H5 125.4 . . ?
C1 C5 Th1 78.6(2) . . ?
C4 C5 H5 125.4 . . ?
C4 C5 Th1 75.4(2) . . ?
Th1 C5 H5 112.8 . . ?
C1 C6 C7 108.4(3) . . ?
C1 C6 C8 110.2(3) . . ?
C1 C6 C9 111.5(3) . . ?
C7 C6 C8 109.4(4) . . ?
C9 C6 C7 109.3(4) . . ?
C9 C6 C8 108.2(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 C11 111.4(3) . . ?
C3 C10 C12 110.8(3) . . ?
C3 C10 C13 107.3(3) . . ?
C12 C10 C11 109.7(3) . . ?
C13 C10 C11 108.8(3) . . ?
C13 C10 C12 108.6(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 127.3(4) . . ?
C15 C14 Th1 74.1(2) . . ?
C18 C14 C15 106.7(3) . . ?
C18 C14 C19 125.6(3) . . ?
C18 C14 Th1 71.40(19) . . ?
C19 C14 Th1 126.1(3) . . ?
C14 C15 H15 125.1 . . ?
C14 C15 C16 109.7(3) . . ?
C14 C15 Th1 77.7(2) . . ?
C16 C15 H15 125.1 . . ?
C16 C15 Th1 73.5(2) . . ?
Th1 C15 H15 115.6 . . ?
C15 C16 C17 106.2(3) . . ?
C15 C16 C23 126.2(3) . . ?
C15 C16 Th1 77.6(2) . . ?
C17 C16 C23 126.6(3) . . ?
C17 C16 Th1 72.5(2) . . ?
C23 C16 Th1 124.4(2) . . ?
C16 C17 H17 125.8 . . ?
C16 C17 Th1 77.9(2) . . ?
C18 C17 C16 108.5(3) . . ?
C18 C17 H17 125.8 . . ?
C18 C17 Th1 77.6(2) . . ?
Th1 C17 H17 111.3 . . ?
C14 C18 H18 125.5 . . ?
C14 C18 Th1 80.15(19) . . ?
C17 C18 C14 108.9(3) . . ?
C17 C18 H18 125.5 . . ?
C17 C18 Th1 73.07(19) . . ?
Th1 C18 H18 113.4 . . ?
C20 C19 C14 108.3(3) . . ?
C21 C19 C14 110.8(3) . . ?
C21 C19 C20 109.1(4) . . ?
C21 C19 C22 109.0(3) . . ?
C22 C19 C14 110.5(3) . . ?
C22 C19 C20 109.1(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(3) . . ?
C16 C23 C25 112.5(3) . . ?
C16 C23 C26 106.9(3) . . ?
C24 C23 C26 108.1(3) . . ?
C25 C23 C24 110.0(3) . . ?
C25 C23 C26 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 H27 119.3 . . ?
C28 C27 C32 121.4(4) . . ?
C32 C27 H27 119.3 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(4) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.6(4) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(4) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C33 121.7(3) . . ?
C31 C32 C27 117.0(4) . . ?
C31 C32 C33 121.2(4) . . ?
C32 C33 Th1 145.1(2) . . ?
C34 C33 C32 122.0(3) . . ?
C34 C33 Th1 90.3(2) . . ?
C33 C34 C35 121.6(3) . . ?
C33 C34 P1 126.2(3) . . ?
C33 C34 Th1 60.15(19) . . ?
C35 C34 P1 112.2(2) . . ?
C35 C34 Th1 172.9(3) . . ?
P1 C34 Th1 66.43(10) . . ?
C36 C35 C34 119.0(3) . . ?
C40 C35 C34 122.4(3) . . ?
C40 C35 C36 118.5(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.3(3) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 120.8(4) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C42 C41 C46 119.9(3) . . ?
C42 C41 P1 120.8(3) . . ?
C46 C41 P1 119.2(3) . . ?
C41 C42 C43 118.4(3) . . ?
C41 C42 C47 122.9(3) . . ?
C43 C42 C47 118.5(3) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 C42 122.7(4) . . ?
C44 C43 H43 118.7 . . ?
C43 C44 C45 118.1(3) . . ?
C43 C44 C50 121.0(4) . . ?
C45 C44 C50 120.9(4) . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.8(4) . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C53 120.2(4) . . ?
C41 C46 C53' 124.6(8) . . ?
C45 C46 C41 119.1(4) . . ?
C45 C46 C53 120.2(4) . . ?
C45 C46 C53' 114.2(8) . . ?
C42 C47 H47 107.7 . . ?
C42 C47 C48 108.5(4) . . ?
C42 C47 C49 114.5(3) . . ?
C48 C47 H47 107.7 . . ?
C49 C47 H47 107.7 . . ?
C49 C47 C48 110.4(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 H50 107.2 . . ?
C51 C50 C44 111.2(3) . . ?
C51 C50 H50 107.2 . . ?
C52 C50 C44 111.8(4) . . ?
C52 C50 H50 107.2 . . ?
C52 C50 C51 111.9(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 H53 106.9 . . ?
C46 C53 C55 112.3(5) . . ?
C54 C53 C46 112.5(5) . . ?
C54 C53 H53 106.9 . . ?
C54 C53 C55 110.7(6) . . ?
C55 C53 H53 106.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C46 C53' H53' 107.1 . . ?
C54' C53' C46 121.1(13) . . ?
C54' C53' H53' 107.1 . . ?
C55' C53' C46 103.8(13) . . ?
C55' C53' H53' 107.1 . . ?
C55' C53' C54' 109.9(16) . . ?
C53' C54' H54D 109.5 . . ?
C53' C54' H54E 109.5 . . ?
C53' C54' H54F 109.5 . . ?
H54D C54' H54E 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C53' C55' H55D 109.5 . . ?
C53' C55' H55E 109.5 . . ?
C53' C55' H55F 109.5 . . ?
H55D C55' H55E 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C34 P1 Th1 73.03(10) . . ?
C41 P1 C34 107.39(15) . . ?
C41 P1 Th1 172.01(14) . . ?
C1 Th1 C2 28.62(10) . . ?
C1 Th1 C3 47.82(11) . . ?
C1 Th1 C15 142.07(10) . . ?
C2 Th1 C3 28.67(10) . . ?
C4 Th1 C1 47.99(10) . . ?
C4 Th1 C2 47.34(10) . . ?
C4 Th1 C3 29.09(10) . . ?
C4 Th1 C15 119.36(10) . . ?
C4 Th1 C16 124.08(10) . . ?
C4 Th1 C18 77.25(11) . . ?
C5 Th1 C1 28.79(9) . . ?
C5 Th1 C2 47.13(10) . . ?
C5 Th1 C3 47.99(11) . . ?
C5 Th1 C4 29.42(10) . . ?
C5 Th1 C15 119.53(10) . . ?
C5 Th1 C16 108.51(11) . . ?
C5 Th1 C18 72.66(11) . . ?
C5 Th1 C34 150.23(11) . . ?
C15 Th1 C2 165.96(10) . . ?
C15 Th1 C3 142.17(10) . . ?
C16 Th1 C1 119.99(11) . . ?
C16 Th1 C2 148.37(11) . . ?
C16 Th1 C3 153.13(10) . . ?
C16 Th1 C15 28.86(10) . . ?
C17 Th1 C1 94.97(11) . . ?
C17 Th1 C2 123.01(11) . . ?
C17 Th1 C3 124.43(10) . . ?
C17 Th1 C4 96.16(11) . . ?
C17 Th1 C5 79.10(11) . . ?
C17 Th1 C15 47.62(11) . . ?
C17 Th1 C16 29.58(10) . . ?
C17 Th1 C18 29.35(10) . . ?
C17 Th1 C34 129.26(11) . . ?
C18 Th1 C1 98.28(10) . . ?
C18 Th1 C2 119.24(10) . . ?
C18 Th1 C3 105.92(11) . . ?
C18 Th1 C15 46.98(11) . . ?
C18 Th1 C16 48.21(10) . . ?
C33 Th1 C1 138.47(12) . . ?
C33 Th1 C2 109.99(11) . . ?
C33 Th1 C3 98.13(11) . . ?
C33 Th1 C4 115.76(12) . . ?
C33 Th1 C5 144.46(12) . . ?
C33 Th1 C15 78.91(11) . . ?
C33 Th1 C16 100.71(12) . . ?
C33 Th1 C17 126.45(12) . . ?
C33 Th1 C18 116.14(11) . . ?
C33 Th1 C34 29.54(11) . . ?
C33 Th1 P1 69.93(8) . . ?
C34 Th1 C1 125.63(10) . . ?
C34 Th1 C2 103.17(10) . . ?
C34 Th1 C3 106.06(10) . . ?
C34 Th1 C4 132.78(11) . . ?
C34 Th1 C15 89.85(10) . . ?
C34 Th1 C16 99.74(10) . . ?
C34 Th1 C18 136.00(11) . . ?
P1 Th1 C1 94.34(7) . . ?
P1 Th1 C2 85.00(7) . . ?
P1 Th1 C3 105.48(7) . . ?
P1 Th1 C4 131.99(8) . . ?
P1 Th1 C5 123.05(8) . . ?
P1 Th1 C15 108.60(7) . . ?
P1 Th1 C16 98.90(7) . . ?
P1 Th1 C17 118.95(8) . . ?
P1 Th1 C18 146.58(9) . . ?
P1 Th1 C34 40.54(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -2.2(4) . . . . ?
C1 C2 C3 C10 165.9(3) . . . . ?
C1 C2 C3 Th1 -68.3(3) . . . . ?
C2 C1 C5 C4 -0.9(4) . . . . ?
C2 C1 C5 Th1 69.1(3) . . . . ?
C2 C1 C6 C7 104.7(4) . . . . ?
C2 C1 C6 C8 -135.6(4) . . . . ?
C2 C1 C6 C9 -15.5(6) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C2 C3 C4 Th1 -68.5(3) . . . . ?
C2 C3 C10 C11 45.9(5) . . . . ?
C2 C3 C10 C12 168.4(3) . . . . ?
C2 C3 C10 C13 -73.1(4) . . . . ?
C3 C4 C5 C1 -0.5(4) . . . . ?
C3 C4 C5 Th1 -72.6(3) . . . . ?
C4 C3 C10 C11 -148.8(4) . . . . ?
C4 C3 C10 C12 -26.3(5) . . . . ?
C4 C3 C10 C13 92.2(5) . . . . ?
C5 C1 C2 C3 1.9(4) . . . . ?
C5 C1 C2 Th1 -66.7(3) . . . . ?
C5 C1 C6 C7 -67.0(5) . . . . ?
C5 C1 C6 C8 52.7(5) . . . . ?
C5 C1 C6 C9 172.8(4) . . . . ?
C6 C1 C2 C3 -171.1(4) . . . . ?
C6 C1 C2 Th1 120.2(4) . . . . ?
C6 C1 C5 C4 172.2(4) . . . . ?
C6 C1 C5 Th1 -117.8(4) . . . . ?
C10 C3 C4 C5 -165.9(4) . . . . ?
C10 C3 C4 Th1 124.0(4) . . . . ?
C14 C15 C16 C17 -2.5(4) . . . . ?
C14 C15 C16 C23 166.3(3) . . . . ?
C14 C15 C16 Th1 -69.9(3) . . . . ?
C15 C14 C18 C17 -1.9(4) . . . . ?
C15 C14 C18 Th1 66.3(3) . . . . ?
C15 C14 C19 C20 120.0(5) . . . . ?
C15 C14 C19 C21 0.3(6) . . . . ?
C15 C14 C19 C22 -120.6(4) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C15 C16 C17 Th1 -71.0(3) . . . . ?
C15 C16 C23 C24 31.8(5) . . . . ?
C15 C16 C23 C25 155.3(3) . . . . ?
C15 C16 C23 C26 -85.8(4) . . . . ?
C16 C17 C18 C14 0.4(4) . . . . ?
C16 C17 C18 Th1 -72.6(3) . . . . ?
C17 C16 C23 C24 -161.7(4) . . . . ?
C17 C16 C23 C25 -38.1(5) . . . . ?
C17 C16 C23 C26 80.7(4) . . . . ?
C18 C14 C15 C16 2.7(4) . . . . ?
C18 C14 C15 Th1 -64.5(3) . . . . ?
C18 C14 C19 C20 -50.5(6) . . . . ?
C18 C14 C19 C21 -170.2(4) . . . . ?
C18 C14 C19 C22 68.9(5) . . . . ?
C19 C14 C15 C16 -169.2(4) . . . . ?
C19 C14 C15 Th1 123.6(4) . . . . ?
C19 C14 C18 C17 170.2(4) . . . . ?
C19 C14 C18 Th1 -121.6(4) . . . . ?
C23 C16 C17 C18 -167.4(3) . . . . ?
C23 C16 C17 Th1 120.3(3) . . . . ?
C27 C28 C29 C30 0.5(6) . . . . ?
C27 C32 C33 C34 -129.7(4) . . . . ?
C27 C32 C33 Th1 75.2(6) . . . . ?
C28 C27 C32 C31 -0.4(5) . . . . ?
C28 C27 C32 C33 -178.6(3) . . . . ?
C28 C29 C30 C31 0.0(6) . . . . ?
C29 C30 C31 C32 -0.7(6) . . . . ?
C30 C31 C32 C27 0.8(5) . . . . ?
C30 C31 C32 C33 179.1(3) . . . . ?
C31 C32 C33 C34 52.1(5) . . . . ?
C31 C32 C33 Th1 -102.9(5) . . . . ?
C32 C27 C28 C29 -0.3(5) . . . . ?
C32 C33 C34 C35 5.9(6) . . . . ?
C32 C33 C34 P1 -173.9(3) . . . . ?
C32 C33 C34 Th1 -166.1(4) . . . . ?
C33 C34 C35 C36 53.3(5) . . . . ?
C33 C34 C35 C40 -125.1(4) . . . . ?
C33 C34 P1 C41 -164.2(3) . . . . ?
C33 C34 P1 Th1 7.4(3) . . . . ?
C34 C35 C36 C37 -178.2(4) . . . . ?
C34 C35 C40 C39 178.7(3) . . . . ?
C35 C34 P1 C41 16.0(3) . . . . ?
C35 C34 P1 Th1 -172.4(3) . . . . ?
C35 C36 C37 C38 -1.1(7) . . . . ?
C36 C35 C40 C39 0.3(6) . . . . ?
C36 C37 C38 C39 1.2(7) . . . . ?
C37 C38 C39 C40 -0.6(6) . . . . ?
C38 C39 C40 C35 -0.2(6) . . . . ?
C40 C35 C36 C37 0.3(6) . . . . ?
C41 C42 C43 C44 -0.7(6) . . . . ?
C41 C42 C47 C48 93.1(4) . . . . ?
C41 C42 C47 C49 -143.1(4) . . . . ?
C41 C46 C53 C54 150.6(5) . . . . ?
C41 C46 C53 C55 -83.6(6) . . . . ?
C41 C46 C53' C54' 122.1(14) . . . . ?
C41 C46 C53' C55' -114.1(11) . . . . ?
C42 C41 C46 C45 -0.4(6) . . . . ?
C42 C41 C46 C53 170.8(4) . . . . ?
C42 C41 C46 C53' -162.8(8) . . . . ?
C42 C41 P1 C34 66.5(3) . . . . ?
C42 C43 C44 C45 -0.2(6) . . . . ?
C42 C43 C44 C50 -178.9(3) . . . . ?
C43 C42 C47 C48 -81.9(4) . . . . ?
C43 C42 C47 C49 41.9(5) . . . . ?
C43 C44 C45 C46 0.9(6) . . . . ?
C43 C44 C50 C51 111.4(5) . . . . ?
C43 C44 C50 C52 -122.7(4) . . . . ?
C44 C45 C46 C41 -0.6(6) . . . . ?
C44 C45 C46 C53 -171.8(5) . . . . ?
C44 C45 C46 C53' 163.6(8) . . . . ?
C45 C44 C50 C51 -67.2(5) . . . . ?
C45 C44 C50 C52 58.7(5) . . . . ?
C45 C46 C53 C54 -38.3(7) . . . . ?
C45 C46 C53 C55 87.5(6) . . . . ?
C45 C46 C53' C54' -41.1(18) . . . . ?
C45 C46 C53' C55' 82.8(11) . . . . ?
C46 C41 C42 C43 1.0(5) . . . . ?
C46 C41 C42 C47 -174.0(4) . . . . ?
C46 C41 P1 C34 -115.6(3) . . . . ?
C47 C42 C43 C44 174.5(4) . . . . ?
C50 C44 C45 C46 179.5(4) . . . . ?
P1 C34 C35 C36 -126.9(3) . . . . ?
P1 C34 C35 C40 54.7(4) . . . . ?
P1 C41 C42 C43 178.8(3) . . . . ?
P1 C41 C42 C47 3.8(5) . . . . ?
P1 C41 C46 C45 -178.2(3) . . . . ?
P1 C41 C46 C53 -7.0(6) . . . . ?
P1 C41 C46 C53' 19.3(9) . . . . ?
Th1 C1 C2 C3 68.6(3) . . . . ?
Th1 C1 C5 C4 -70.0(3) . . . . ?
Th1 C1 C6 C7 -158.5(3) . . . . ?
Th1 C1 C6 C8 -38.9(4) . . . . ?
Th1 C1 C6 C9 81.2(4) . . . . ?
Th1 C2 C3 C4 66.1(3) . . . . ?
Th1 C2 C3 C10 -125.9(3) . . . . ?
Th1 C3 C4 C5 70.1(3) . . . . ?
Th1 C3 C10 C11 -52.6(4) . . . . ?
Th1 C3 C10 C12 69.9(4) . . . . ?
Th1 C3 C10 C13 -171.6(2) . . . . ?
Th1 C4 C5 C1 72.2(3) . . . . ?
Th1 C14 C15 C16 67.2(3) . . . . ?
Th1 C14 C18 C17 -68.2(3) . . . . ?
Th1 C14 C19 C20 -142.6(3) . . . . ?
Th1 C14 C19 C21 97.7(4) . . . . ?
Th1 C14 C19 C22 -23.2(4) . . . . ?
Th1 C15 C16 C17 67.4(3) . . . . ?
Th1 C15 C16 C23 -123.8(3) . . . . ?
Th1 C16 C17 C18 72.3(3) . . . . ?
Th1 C16 C23 C24 -68.6(4) . . . . ?
Th1 C16 C23 C25 55.0(4) . . . . ?
Th1 C16 C23 C26 173.9(2) . . . . ?
Th1 C17 C18 C14 72.9(3) . . . . ?
Th1 C33 C34 C35 172.0(3) . . . . ?
Th1 C33 C34 P1 -7.8(3) . . . . ?
Th1 C34 P1 C41 -171.65(14) . . . . ?

_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 1.374
_oxdiff_exptl_absorpt_empirical_full_min 0.603
####################################################################### 
# 
# 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_compound13
_database_code_depnum_ccdc_archive 'CCDC 1904632'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2017-08-11
_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         'C30 H47 N2 Th, C15 H24 P'
_chemical_formula_sum            'C45 H71 N2 P Th'
_chemical_formula_weight         903.04
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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                   19.0237(7)
_cell_length_b                   10.9583(3)
_cell_length_c                   22.7751(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.359(4)
_cell_angle_gamma                90
_cell_volume                     4451.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7856
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.1290
_cell_measurement_theta_min      3.8800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.416
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (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    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30844
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.924
_diffrn_reflns_theta_min         3.332
_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 0.998
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  54.00   1.00    2.00    --   12.61 -19.00   0.00   28
  2  ω     34.00  66.00   1.00    2.00    --   12.61  37.00  30.00   32
  3  ω     -4.00  86.00   1.00    2.00    --   12.61  57.00 -90.00   90
  4  ω    -62.00  32.00   1.00    2.00    --   12.61 -37.00 120.00   94
  5  ω    -81.00 -56.00   1.00    2.00    --  -11.04 -53.00-113.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0096207000
_diffrn_orient_matrix_UB_12      -0.0491291000
_diffrn_orient_matrix_UB_13      -0.0160318000
_diffrn_orient_matrix_UB_21      0.0384942000
_diffrn_orient_matrix_UB_22      0.0148989000
_diffrn_orient_matrix_UB_23      0.0141976000
_diffrn_orient_matrix_UB_31      0.0025817000
_diffrn_orient_matrix_UB_32      -0.0394021000
_diffrn_orient_matrix_UB_33      0.0253891000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8481
_reflns_number_total             10926
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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    ?
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         10926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.042
_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)+(0.0065P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0645
_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:
 C37(H37), C40(H40), C43(H43)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C28(H28), C29(H29),
 C33(H33), C35(H35)
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), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C)
;
_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
C1 C 0.0688(2) 0.3500(3) 0.09914(17) 0.0146(9) Uani 1 1 d . . . . .
C2 C 0.0568(2) 0.3946(3) 0.15313(18) 0.0149(9) Uani 1 1 d . . . . .
H2 H 0.0499 0.3460 0.1842 0.018 Uiso 1 1 calc R . . . .
C3 C 0.0567(2) 0.5234(3) 0.15305(18) 0.0141(9) Uani 1 1 d . . . . .
C4 C 0.0715(2) 0.5592(3) 0.09902(17) 0.0140(9) Uani 1 1 d . . . . .
H4 H 0.0755 0.6392 0.0869 0.017 Uiso 1 1 calc R . . . .
C5 C 0.0791(2) 0.4532(3) 0.06617(17) 0.0135(8) Uani 1 1 d . . . . .
H5 H 0.0893 0.4519 0.0291 0.016 Uiso 1 1 calc R . . . .
C6 C 0.0564(2) 0.2174(3) 0.07658(18) 0.0165(9) Uani 1 1 d . . . . .
C7 C 0.0852(2) 0.1933(4) 0.02249(19) 0.0254(11) Uani 1 1 d . . . . .
H7A H 0.0625 0.2502 -0.0108 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.0725 0.1116 0.0073 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.1387 0.2031 0.0371 0.038 Uiso 1 1 calc GR . . . .
C8 C -0.0290(2) 0.1968(4) 0.0521(2) 0.0288(11) Uani 1 1 d . . . . .
H8A H -0.0481 0.2099 0.0855 0.043 Uiso 1 1 calc GR . . . .
H8B H -0.0398 0.1147 0.0369 0.043 Uiso 1 1 calc GR . . . .
H8C H -0.0524 0.2529 0.0186 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.0929(2) 0.1273(3) 0.12958(19) 0.0211(10) Uani 1 1 d . . . . .
H9A H 0.1462 0.1385 0.1447 0.032 Uiso 1 1 calc GR . . . .
H9B H 0.0811 0.0455 0.1143 0.032 Uiso 1 1 calc GR . . . .
H9C H 0.0742 0.1413 0.1631 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.0304(2) 0.6055(4) 0.19583(18) 0.0188(10) Uani 1 1 d . . . . .
C11 C 0.0014(3) 0.5283(4) 0.2391(2) 0.0338(12) Uani 1 1 d . . . . .
H11A H -0.0389 0.4771 0.2142 0.051 Uiso 1 1 calc GR . . . .
H11B H -0.0164 0.5813 0.2645 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.0414 0.4785 0.2656 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.0929(3) 0.6882(4) 0.2371(2) 0.0322(12) Uani 1 1 d . . . . .
H12A H 0.1331 0.6389 0.2638 0.048 Uiso 1 1 calc GR . . . .
H12B H 0.0735 0.7389 0.2623 0.048 Uiso 1 1 calc GR . . . .
H12C H 0.1112 0.7385 0.2111 0.048 Uiso 1 1 calc GR . . . .
C13 C -0.0343(3) 0.6844(4) 0.1545(2) 0.0336(12) Uani 1 1 d . . . . .
H13A H -0.0158 0.7402 0.1307 0.050 Uiso 1 1 calc GR . . . .
H13B H -0.0555 0.7296 0.1804 0.050 Uiso 1 1 calc GR . . . .
H13C H -0.0720 0.6331 0.1264 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.2804(2) 0.6770(3) 0.16055(17) 0.0131(9) Uani 1 1 d . . . . .
C15 C 0.3347(2) 0.5877(3) 0.16312(17) 0.0106(8) Uani 1 1 d . . . . .
H15 H 0.3498 0.5667 0.1297 0.013 Uiso 1 1 calc R . . . .
C16 C 0.3632(2) 0.5343(3) 0.22330(17) 0.0105(8) Uani 1 1 d . . . . .
C17 C 0.3235(2) 0.5898(3) 0.25853(18) 0.0135(9) Uani 1 1 d . . . . .
H17 H 0.3290 0.5712 0.2997 0.016 Uiso 1 1 calc R . . . .
C18 C 0.2742(2) 0.6782(3) 0.22077(17) 0.0138(9) Uani 1 1 d . . . . .
H18 H 0.2428 0.7288 0.2333 0.017 Uiso 1 1 calc R . . . .
C19 C 0.4326(2) 0.4547(3) 0.24803(17) 0.0137(8) Uani 1 1 d . . . . .
C20 C 0.4960(2) 0.5378(4) 0.29027(19) 0.0211(10) Uani 1 1 d . . . . .
H20A H 0.5014 0.6076 0.2667 0.032 Uiso 1 1 calc GR . . . .
H20B H 0.5423 0.4930 0.3045 0.032 Uiso 1 1 calc GR . . . .
H20C H 0.4837 0.5643 0.3257 0.032 Uiso 1 1 calc GR . . . .
C21 C 0.4562(2) 0.4054(3) 0.19473(17) 0.0170(9) Uani 1 1 d . . . . .
H21A H 0.4171 0.3545 0.1679 0.025 Uiso 1 1 calc GR . . . .
H21B H 0.5013 0.3583 0.2119 0.025 Uiso 1 1 calc GR . . . .
H21C H 0.4650 0.4723 0.1710 0.025 Uiso 1 1 calc GR . . . .
C22 C 0.4215(2) 0.3490(3) 0.28762(18) 0.0184(9) Uani 1 1 d . . . . .
H22A H 0.4106 0.3806 0.3228 0.028 Uiso 1 1 calc GR . . . .
H22B H 0.4665 0.3009 0.3023 0.028 Uiso 1 1 calc GR . . . .
H22C H 0.3806 0.2990 0.2627 0.028 Uiso 1 1 calc GR . . . .
C23 C 0.2518(2) 0.7692(3) 0.10758(17) 0.0135(9) Uani 1 1 d . . . . .
C24 C 0.1911(2) 0.8524(3) 0.11560(19) 0.0195(10) Uani 1 1 d . . . . .
H24A H 0.1493 0.8038 0.1161 0.029 Uiso 1 1 calc GR . . . .
H24B H 0.1748 0.9091 0.0814 0.029 Uiso 1 1 calc GR . . . .
H24C H 0.2111 0.8964 0.1543 0.029 Uiso 1 1 calc GR . . . .
C25 C 0.3191(2) 0.8485(3) 0.1094(2) 0.0222(10) Uani 1 1 d . . . . .
H25A H 0.3403 0.8858 0.1499 0.033 Uiso 1 1 calc GR . . . .
H25B H 0.3028 0.9108 0.0779 0.033 Uiso 1 1 calc GR . . . .
H25C H 0.3563 0.7985 0.1015 0.033 Uiso 1 1 calc GR . . . .
C26 C 0.2220(2) 0.7047(3) 0.04362(18) 0.0205(10) Uani 1 1 d . . . . .
H26A H 0.2607 0.6544 0.0385 0.031 Uiso 1 1 calc GR . . . .
H26B H 0.2070 0.7647 0.0109 0.031 Uiso 1 1 calc GR . . . .
H26C H 0.1797 0.6549 0.0416 0.031 Uiso 1 1 calc GR . . . .
C27 C 0.2508(2) 0.3521(3) 0.09567(17) 0.0127(9) Uani 1 1 d . . . . .
C28 C 0.3014(2) 0.1743(3) 0.13316(19) 0.0152(9) Uani 1 1 d . . . . .
H28 H 0.3187 0.1082 0.1599 0.018 Uiso 1 1 calc R . . . .
C29 C 0.3056(2) 0.1860(3) 0.07558(18) 0.0168(9) Uani 1 1 d . . . . .
H29 H 0.3259 0.1298 0.0553 0.020 Uiso 1 1 calc R . . . .
C30 C 0.2636(3) 0.3478(4) -0.00939(18) 0.0256(11) Uani 1 1 d . . . . .
H30A H 0.2324 0.2939 -0.0410 0.038 Uiso 1 1 calc GR . . . .
H30B H 0.3115 0.3558 -0.0144 0.038 Uiso 1 1 calc GR . . . .
H30C H 0.2402 0.4265 -0.0135 0.038 Uiso 1 1 calc GR . . . .
N1 N 0.26690(18) 0.2776(3) 0.14563(14) 0.0134(7) Uani 1 1 d . . . . .
N2 N 0.27397(18) 0.2982(3) 0.05223(14) 0.0144(8) Uani 1 1 d . . . . .
Th1 Th 0.20852(2) 0.45740(2) 0.17112(2) 0.00906(4) Uani 1 1 d . . . . .
C31 C 0.2786(2) 0.3046(3) 0.34742(17) 0.0121(9) Uani 1 1 d . . . . .
C32 C 0.3190(2) 0.1946(3) 0.35342(17) 0.0097(8) Uani 1 1 d . . . . .
C33 C 0.3872(2) 0.1793(3) 0.40179(17) 0.0121(9) Uani 1 1 d . . . . .
H33 H 0.4125 0.1056 0.4050 0.015 Uiso 1 1 calc R . . . .
C34 C 0.4189(2) 0.2708(3) 0.44573(17) 0.0126(9) Uani 1 1 d . . . . .
C35 C 0.3775(2) 0.3777(3) 0.44076(17) 0.0130(9) Uani 1 1 d . . . . .
H35 H 0.3971 0.4394 0.4699 0.016 Uiso 1 1 calc R . . . .
C36 C 0.3085(2) 0.3957(3) 0.39416(17) 0.0121(8) Uani 1 1 d . . . . .
C37 C 0.2893(2) 0.0901(3) 0.30644(18) 0.0159(9) Uani 1 1 d . . . . .
H37 H 0.2633 0.1275 0.2655 0.019 Uiso 1 1 calc R . . . .
C38 C 0.2308(3) 0.0149(4) 0.3234(2) 0.0264(11) Uani 1 1 d . . . . .
H38A H 0.2551 -0.0292 0.3615 0.040 Uiso 1 1 calc GR . . . .
H38B H 0.2070 -0.0417 0.2902 0.040 Uiso 1 1 calc GR . . . .
H38C H 0.1938 0.0686 0.3290 0.040 Uiso 1 1 calc GR . . . .
C39 C 0.3502(2) 0.0068(3) 0.29873(19) 0.0208(10) Uani 1 1 d . . . . .
H39A H 0.3872 0.0554 0.2899 0.031 Uiso 1 1 calc GR . . . .
H39B H 0.3280 -0.0489 0.2648 0.031 Uiso 1 1 calc GR . . . .
H39C H 0.3734 -0.0383 0.3367 0.031 Uiso 1 1 calc GR . . . .
C40 C 0.4949(2) 0.2569(3) 0.49675(18) 0.0170(9) Uani 1 1 d . . . . .
H40 H 0.5186 0.3376 0.5035 0.020 Uiso 1 1 calc R . . . .
C41 C 0.4871(3) 0.2180(4) 0.55869(18) 0.0284(11) Uani 1 1 d . . . . .
H41A H 0.4560 0.2754 0.5701 0.043 Uiso 1 1 calc GR . . . .
H41B H 0.5358 0.2157 0.5908 0.043 Uiso 1 1 calc GR . . . .
H41C H 0.4648 0.1384 0.5540 0.043 Uiso 1 1 calc GR . . . .
C42 C 0.5481(2) 0.1697(4) 0.4798(2) 0.0233(10) Uani 1 1 d . . . . .
H42A H 0.5293 0.0878 0.4772 0.035 Uiso 1 1 calc GR . . . .
H42B H 0.5971 0.1738 0.5114 0.035 Uiso 1 1 calc GR . . . .
H42C H 0.5511 0.1928 0.4401 0.035 Uiso 1 1 calc GR . . . .
C43 C 0.2636(2) 0.5122(3) 0.39321(18) 0.0133(9) Uani 1 1 d . . . . .
H43 H 0.2388 0.5345 0.3491 0.016 Uiso 1 1 calc R . . . .
C44 C 0.2010(2) 0.4884(4) 0.42043(19) 0.0195(10) Uani 1 1 d . . . . .
H44A H 0.1709 0.4207 0.3990 0.029 Uiso 1 1 calc GR . . . .
H44B H 0.1701 0.5598 0.4150 0.029 Uiso 1 1 calc GR . . . .
H44C H 0.2231 0.4699 0.4643 0.029 Uiso 1 1 calc GR . . . .
C45 C 0.3107(2) 0.6220(3) 0.42545(18) 0.0194(10) Uani 1 1 d . . . . .
H45A H 0.3332 0.6060 0.4695 0.029 Uiso 1 1 calc GR . . . .
H45B H 0.2792 0.6927 0.4190 0.029 Uiso 1 1 calc GR . . . .
H45C H 0.3492 0.6361 0.4081 0.029 Uiso 1 1 calc GR . . . .
P1 P 0.19128(6) 0.34048(10) 0.28321(5) 0.0172(2) Uani 1 1 d . . . . .
H1 H 0.174(2) 0.253(4) 0.2605(19) 0.044(14) Uiso 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 1.413(5) . ?
C1 C5 1.408(5) . ?
C1 C6 1.532(5) . ?
C1 Th1 2.847(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.411(5) . ?
C2 Th1 2.855(4) . ?
C3 C4 1.410(5) . ?
C3 C10 1.532(5) . ?
C3 Th1 2.865(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(5) . ?
C4 Th1 2.786(4) . ?
C5 H5 0.9300 . ?
C5 Th1 2.772(3) . ?
C6 C7 1.535(6) . ?
C6 C8 1.541(5) . ?
C6 C9 1.526(5) . ?
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 1.539(6) . ?
C10 C12 1.529(6) . ?
C10 C13 1.531(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 1.409(5) . ?
C14 C18 1.417(5) . ?
C14 C23 1.521(5) . ?
C14 Th1 2.820(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.413(5) . ?
C15 Th1 2.853(4) . ?
C16 C17 1.416(5) . ?
C16 C19 1.518(5) . ?
C16 Th1 2.889(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.413(5) . ?
C17 Th1 2.797(4) . ?
C18 H18 0.9300 . ?
C18 Th1 2.777(4) . ?
C19 C20 1.551(5) . ?
C19 C21 1.533(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 1.532(5) . ?
C23 C25 1.536(5) . ?
C23 C26 1.539(5) . ?
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 N1 1.346(5) . ?
C27 N2 1.352(5) . ?
C27 Th1 2.427(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.348(5) . ?
C28 N1 1.387(5) . ?
C29 H29 0.9300 . ?
C29 N2 1.391(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 N2 1.453(5) . ?
N1 Th1 2.429(3) . ?
C31 C32 1.411(5) . ?
C31 C36 1.425(5) . ?
C31 P1 1.833(4) . ?
C32 C33 1.389(5) . ?
C32 C37 1.535(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.397(5) . ?
C34 C35 1.393(5) . ?
C34 C40 1.515(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(5) . ?
C36 C43 1.531(5) . ?
C37 H37 0.9800 . ?
C37 C38 1.538(5) . ?
C37 C39 1.532(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.530(5) . ?
C40 C42 1.536(5) . ?
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 1.544(5) . ?
C43 C45 1.526(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 . ?
P1 H1 1.08(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 124.5(4) . . ?
C2 C1 Th1 76.0(2) . . ?
C5 C1 C2 106.4(3) . . ?
C5 C1 C6 128.0(4) . . ?
C5 C1 Th1 72.5(2) . . ?
C6 C1 Th1 126.1(3) . . ?
C1 C2 H2 124.9 . . ?
C1 C2 Th1 75.3(2) . . ?
C3 C2 C1 110.2(4) . . ?
C3 C2 H2 124.9 . . ?
C3 C2 Th1 76.1(2) . . ?
Th1 C2 H2 115.5 . . ?
C2 C3 C10 125.9(4) . . ?
C2 C3 Th1 75.3(2) . . ?
C4 C3 C2 106.2(3) . . ?
C4 C3 C10 126.8(3) . . ?
C4 C3 Th1 72.5(2) . . ?
C10 C3 Th1 126.3(2) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.7(3) . . ?
C3 C4 Th1 78.7(2) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 Th1 74.7(2) . . ?
Th1 C4 H4 113.3 . . ?
C1 C5 C4 108.5(3) . . ?
C1 C5 H5 125.7 . . ?
C1 C5 Th1 78.5(2) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 Th1 75.8(2) . . ?
Th1 C5 H5 112.4 . . ?
C1 C6 C7 112.1(3) . . ?
C1 C6 C8 106.3(3) . . ?
C7 C6 C8 108.1(3) . . ?
C9 C6 C1 111.9(3) . . ?
C9 C6 C7 109.4(3) . . ?
C9 C6 C8 108.8(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 C11 110.7(3) . . ?
C12 C10 C3 112.5(3) . . ?
C12 C10 C11 107.9(3) . . ?
C12 C10 C13 109.2(3) . . ?
C13 C10 C3 108.1(3) . . ?
C13 C10 C11 108.3(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 105.9(3) . . ?
C15 C14 C23 123.3(3) . . ?
C15 C14 Th1 76.9(2) . . ?
C18 C14 C23 129.3(4) . . ?
C18 C14 Th1 73.7(2) . . ?
C23 C14 Th1 125.7(2) . . ?
C14 C15 H15 124.6 . . ?
C14 C15 C16 110.8(3) . . ?
C14 C15 Th1 74.3(2) . . ?
C16 C15 H15 124.6 . . ?
C16 C15 Th1 77.2(2) . . ?
Th1 C15 H15 115.7 . . ?
C15 C16 C17 105.8(3) . . ?
C15 C16 C19 126.0(3) . . ?
C15 C16 Th1 74.3(2) . . ?
C17 C16 C19 127.1(3) . . ?
C17 C16 Th1 72.0(2) . . ?
C19 C16 Th1 127.9(2) . . ?
C16 C17 H17 125.6 . . ?
C16 C17 Th1 79.2(2) . . ?
C18 C17 C16 108.8(3) . . ?
C18 C17 H17 125.6 . . ?
C18 C17 Th1 74.5(2) . . ?
Th1 C17 H17 112.9 . . ?
C14 C18 H18 125.6 . . ?
C14 C18 Th1 77.0(2) . . ?
C17 C18 C14 108.7(3) . . ?
C17 C18 H18 125.6 . . ?
C17 C18 Th1 76.1(2) . . ?
Th1 C18 H18 113.5 . . ?
C16 C19 C20 106.3(3) . . ?
C16 C19 C21 111.5(3) . . ?
C16 C19 C22 112.0(3) . . ?
C21 C19 C20 108.6(3) . . ?
C22 C19 C20 108.5(3) . . ?
C22 C19 C21 109.8(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 . . ?
C14 C23 C24 112.2(3) . . ?
C14 C23 C25 106.8(3) . . ?
C14 C23 C26 111.0(3) . . ?
C24 C23 C25 108.4(3) . . ?
C24 C23 C26 109.9(3) . . ?
C25 C23 C26 108.3(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 . . ?
N1 C27 N2 108.5(3) . . ?
N1 C27 Th1 74.0(2) . . ?
N2 C27 Th1 177.5(3) . . ?
C29 C28 H28 125.8 . . ?
C29 C28 N1 108.3(3) . . ?
N1 C28 H28 125.8 . . ?
C28 C29 H29 126.5 . . ?
C28 C29 N2 107.0(4) . . ?
N2 C29 H29 126.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
C27 N1 C28 107.9(3) . . ?
C27 N1 Th1 73.8(2) . . ?
C28 N1 Th1 178.1(3) . . ?
C27 N2 C29 108.4(3) . . ?
C27 N2 C30 125.0(3) . . ?
C29 N2 C30 126.5(3) . . ?
C1 Th1 C2 28.70(11) . . ?
C1 Th1 C3 47.84(11) . . ?
C1 Th1 C15 143.89(11) . . ?
C1 Th1 C16 166.09(11) . . ?
C2 Th1 C3 28.57(10) . . ?
C2 Th1 C16 164.47(11) . . ?
C3 Th1 C16 144.78(10) . . ?
C4 Th1 C1 48.03(11) . . ?
C4 Th1 C2 47.14(11) . . ?
C4 Th1 C3 28.86(11) . . ?
C4 Th1 C14 89.44(11) . . ?
C4 Th1 C15 113.43(11) . . ?
C4 Th1 C16 137.38(11) . . ?
C4 Th1 C17 123.46(11) . . ?
C5 Th1 C1 28.98(10) . . ?
C5 Th1 C2 47.30(11) . . ?
C5 Th1 C3 48.07(11) . . ?
C5 Th1 C4 29.54(10) . . ?
C5 Th1 C14 104.62(11) . . ?
C5 Th1 C15 117.90(11) . . ?
C5 Th1 C16 146.26(11) . . ?
C5 Th1 C17 149.60(11) . . ?
C5 Th1 C18 120.30(11) . . ?
C14 Th1 C1 133.40(11) . . ?
C14 Th1 C2 133.62(11) . . ?
C14 Th1 C3 105.50(11) . . ?
C14 Th1 C15 28.76(10) . . ?
C14 Th1 C16 48.02(11) . . ?
C15 Th1 C2 160.51(10) . . ?
C15 Th1 C3 133.89(10) . . ?
C15 Th1 C16 28.49(10) . . ?
C17 Th1 C1 165.13(11) . . ?
C17 Th1 C2 136.76(11) . . ?
C17 Th1 C3 118.10(11) . . ?
C17 Th1 C14 48.35(11) . . ?
C17 Th1 C15 47.06(11) . . ?
C17 Th1 C16 28.78(10) . . ?
C18 Th1 C1 142.38(11) . . ?
C18 Th1 C2 123.89(11) . . ?
C18 Th1 C3 97.28(11) . . ?
C18 Th1 C4 94.99(11) . . ?
C18 Th1 C14 29.33(11) . . ?
C18 Th1 C15 47.21(11) . . ?
C18 Th1 C16 47.84(11) . . ?
C18 Th1 C17 29.37(10) . . ?
C27 Th1 C1 82.46(12) . . ?
C27 Th1 C2 110.56(12) . . ?
C27 Th1 C3 125.72(12) . . ?
C27 Th1 C4 104.22(12) . . ?
C27 Th1 C5 78.17(12) . . ?
C27 Th1 C14 93.16(12) . . ?
C27 Th1 C15 72.50(11) . . ?
C27 Th1 C16 83.64(11) . . ?
C27 Th1 C17 112.39(12) . . ?
C27 Th1 C18 119.32(12) . . ?
C27 Th1 N1 32.19(11) . . ?
N1 Th1 C1 86.57(11) . . ?
N1 Th1 C2 107.08(11) . . ?
N1 Th1 C3 133.81(11) . . ?
N1 Th1 C4 126.58(11) . . ?
N1 Th1 C5 97.07(11) . . ?
N1 Th1 C14 113.33(11) . . ?
N1 Th1 C15 85.74(10) . . ?
N1 Th1 C16 81.39(10) . . ?
N1 Th1 C17 106.36(11) . . ?
N1 Th1 C18 128.74(11) . . ?
C32 C31 C36 117.6(3) . . ?
C32 C31 P1 124.9(3) . . ?
C36 C31 P1 117.5(3) . . ?
C31 C32 C37 120.9(3) . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 C37 118.6(3) . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.2(3) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C40 122.4(3) . . ?
C35 C34 C33 117.0(3) . . ?
C35 C34 C40 120.5(3) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 C34 122.7(4) . . ?
C36 C35 H35 118.7 . . ?
C31 C36 C43 119.8(3) . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 C43 120.3(3) . . ?
C32 C37 H37 107.0 . . ?
C32 C37 C38 110.4(3) . . ?
C38 C37 H37 107.0 . . ?
C39 C37 C32 114.5(3) . . ?
C39 C37 H37 107.0 . . ?
C39 C37 C38 110.6(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40 107.1 . . ?
C34 C40 C41 111.2(3) . . ?
C34 C40 C42 113.9(3) . . ?
C41 C40 H40 107.1 . . ?
C41 C40 C42 110.0(3) . . ?
C42 C40 H40 107.1 . . ?
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 . . ?
C36 C43 H43 106.8 . . ?
C36 C43 C44 110.9(3) . . ?
C44 C43 H43 106.8 . . ?
C45 C43 C36 114.8(3) . . ?
C45 C43 H43 106.8 . . ?
C45 C43 C44 110.2(3) . . ?
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 . . ?
Th1 P1 H1 94(2) . . ?
C31 P1 Th1 115.93(13) . . ?
C31 P1 H1 104(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 -2.0(4) . . . . ?
C1 C2 C3 C10 167.1(4) . . . . ?
C1 C2 C3 Th1 -68.4(3) . . . . ?
C2 C1 C5 C4 -1.5(4) . . . . ?
C2 C1 C5 Th1 69.1(3) . . . . ?
C2 C1 C6 C7 -171.5(4) . . . . ?
C2 C1 C6 C8 70.6(5) . . . . ?
C2 C1 C6 C9 -48.1(5) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C2 C3 C4 Th1 -68.4(3) . . . . ?
C2 C3 C10 C11 -1.5(6) . . . . ?
C2 C3 C10 C12 119.4(4) . . . . ?
C2 C3 C10 C13 -119.9(4) . . . . ?
C3 C4 C5 C1 0.3(4) . . . . ?
C3 C4 C5 Th1 -72.1(3) . . . . ?
C4 C3 C10 C11 165.4(4) . . . . ?
C4 C3 C10 C12 -73.7(5) . . . . ?
C4 C3 C10 C13 47.0(5) . . . . ?
C5 C1 C2 C3 2.2(4) . . . . ?
C5 C1 C2 Th1 -66.7(3) . . . . ?
C5 C1 C6 C7 22.0(6) . . . . ?
C5 C1 C6 C8 -95.9(5) . . . . ?
C5 C1 C6 C9 145.4(4) . . . . ?
C6 C1 C2 C3 -166.8(4) . . . . ?
C6 C1 C2 Th1 124.4(4) . . . . ?
C6 C1 C5 C4 166.9(4) . . . . ?
C6 C1 C5 Th1 -122.5(4) . . . . ?
C10 C3 C4 C5 -168.0(4) . . . . ?
C10 C3 C4 Th1 122.6(4) . . . . ?
C14 C15 C16 C17 1.8(4) . . . . ?
C14 C15 C16 C19 -166.7(3) . . . . ?
C14 C15 C16 Th1 67.5(3) . . . . ?
C15 C14 C18 C17 -0.6(4) . . . . ?
C15 C14 C18 Th1 -70.8(3) . . . . ?
C15 C14 C23 C24 178.0(3) . . . . ?
C15 C14 C23 C25 -63.4(4) . . . . ?
C15 C14 C23 C26 54.5(5) . . . . ?
C15 C16 C17 C18 -2.2(4) . . . . ?
C15 C16 C17 Th1 67.2(2) . . . . ?
C15 C16 C19 C20 100.9(4) . . . . ?
C15 C16 C19 C21 -17.3(5) . . . . ?
C15 C16 C19 C22 -140.8(4) . . . . ?
C16 C17 C18 C14 1.8(4) . . . . ?
C16 C17 C18 Th1 72.6(3) . . . . ?
C17 C16 C19 C20 -65.3(5) . . . . ?
C17 C16 C19 C21 176.5(4) . . . . ?
C17 C16 C19 C22 53.0(5) . . . . ?
C18 C14 C15 C16 -0.8(4) . . . . ?
C18 C14 C15 Th1 68.5(3) . . . . ?
C18 C14 C23 C24 -18.1(6) . . . . ?
C18 C14 C23 C25 100.5(5) . . . . ?
C18 C14 C23 C26 -141.6(4) . . . . ?
C19 C16 C17 C18 166.2(3) . . . . ?
C19 C16 C17 Th1 -124.3(4) . . . . ?
C23 C14 C15 C16 166.3(3) . . . . ?
C23 C14 C15 Th1 -124.4(3) . . . . ?
C23 C14 C18 C17 -166.7(4) . . . . ?
C23 C14 C18 Th1 123.1(4) . . . . ?
C28 C29 N2 C27 -0.3(4) . . . . ?
C28 C29 N2 C30 -177.5(4) . . . . ?
C29 C28 N1 C27 -0.4(4) . . . . ?
N1 C27 N2 C29 0.1(4) . . . . ?
N1 C27 N2 C30 177.3(4) . . . . ?
N1 C28 C29 N2 0.5(4) . . . . ?
N2 C27 N1 C28 0.2(4) . . . . ?
N2 C27 N1 Th1 179.4(3) . . . . ?
Th1 C1 C2 C3 68.9(3) . . . . ?
Th1 C1 C5 C4 -70.6(3) . . . . ?
Th1 C1 C6 C7 -73.7(4) . . . . ?
Th1 C1 C6 C8 168.5(3) . . . . ?
Th1 C1 C6 C9 49.8(4) . . . . ?
Th1 C2 C3 C4 66.4(3) . . . . ?
Th1 C2 C3 C10 -124.5(4) . . . . ?
Th1 C3 C4 C5 69.4(3) . . . . ?
Th1 C3 C10 C11 -99.8(4) . . . . ?
Th1 C3 C10 C12 21.0(5) . . . . ?
Th1 C3 C10 C13 141.8(3) . . . . ?
Th1 C4 C5 C1 72.4(3) . . . . ?
Th1 C14 C15 C16 -69.3(3) . . . . ?
Th1 C14 C18 C17 70.2(3) . . . . ?
Th1 C14 C23 C24 80.0(4) . . . . ?
Th1 C14 C23 C25 -161.4(3) . . . . ?
Th1 C14 C23 C26 -43.5(4) . . . . ?
Th1 C15 C16 C17 -65.6(3) . . . . ?
Th1 C15 C16 C19 125.8(4) . . . . ?
Th1 C16 C17 C18 -69.4(3) . . . . ?
Th1 C16 C19 C20 -160.9(2) . . . . ?
Th1 C16 C19 C21 80.9(4) . . . . ?
Th1 C16 C19 C22 -42.6(4) . . . . ?
Th1 C17 C18 C14 -70.8(3) . . . . ?
Th1 C27 N1 C28 -179.2(3) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C31 C32 C37 C38 -81.8(4) . . . . ?
C31 C32 C37 C39 152.7(4) . . . . ?
C31 C36 C43 C44 78.7(4) . . . . ?
C31 C36 C43 C45 -155.6(3) . . . . ?
C32 C31 C36 C35 4.4(5) . . . . ?
C32 C31 C36 C43 -174.7(3) . . . . ?
C32 C31 P1 Th1 -88.5(3) . . . . ?
C32 C33 C34 C35 2.7(6) . . . . ?
C32 C33 C34 C40 -177.0(4) . . . . ?
C33 C32 C37 C38 98.8(4) . . . . ?
C33 C32 C37 C39 -26.7(5) . . . . ?
C33 C34 C35 C36 -1.1(6) . . . . ?
C33 C34 C40 C41 -98.0(4) . . . . ?
C33 C34 C40 C42 27.1(5) . . . . ?
C34 C35 C36 C31 -2.5(6) . . . . ?
C34 C35 C36 C43 176.6(3) . . . . ?
C35 C34 C40 C41 82.3(5) . . . . ?
C35 C34 C40 C42 -152.7(4) . . . . ?
C35 C36 C43 C44 -100.5(4) . . . . ?
C35 C36 C43 C45 25.3(5) . . . . ?
C36 C31 C32 C33 -2.9(5) . . . . ?
C36 C31 C32 C37 177.8(3) . . . . ?
C36 C31 P1 Th1 90.2(3) . . . . ?
C37 C32 C33 C34 178.6(3) . . . . ?
C40 C34 C35 C36 178.6(4) . . . . ?
P1 C31 C32 C33 175.9(3) . . . . ?
P1 C31 C32 C37 -3.4(5) . . . . ?
P1 C31 C36 C35 -174.5(3) . . . . ?
P1 C31 C36 C43 6.4(5) . . . . ?

_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 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.929
####################################################################### 
# 
# 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_compound8
_database_code_depnum_ccdc_archive 'CCDC 1904625'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2017-11-07
_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         'C51 H83 P Si2 Th'
_chemical_formula_sum            'C51 H83 P Si2 Th'
_chemical_formula_weight         1015.36
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1P1Si1Th1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.4933(3)
_cell_length_b                   20.1773(5)
_cell_length_c                   24.5352(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5194.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11069
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.2530
_cell_measurement_theta_min      3.6760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86010
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.25
_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  0.0526
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35914
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.836
_diffrn_reflns_theta_min         3.207
_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 0.996
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  27.00   1.00   10.00    --  -11.20 -99.00 120.00   26
  2  ω     23.00  49.00   1.00   10.00    --   12.45 -99.00-180.00   26
  3  ω    -11.00  86.00   1.00   10.00    --   12.45  37.00-150.00   97
  4  ω     56.00  88.00   1.00   10.00    --   12.45  19.00 120.00   32
  5  ω     -9.00  71.00   1.00   10.00    --   12.45  37.00 -60.00   80
;
_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      -0.0671247000
_diffrn_orient_matrix_UB_12      0.0030335000
_diffrn_orient_matrix_UB_13      -0.0022379000
_diffrn_orient_matrix_UB_21      -0.0065633000
_diffrn_orient_matrix_UB_22      -0.0089722000
_diffrn_orient_matrix_UB_23      0.0278156000
_diffrn_orient_matrix_UB_31      0.0042449000
_diffrn_orient_matrix_UB_32      0.0338639000
_diffrn_orient_matrix_UB_33      0.0075463000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.786
_reflns_number_gt                11608
_reflns_number_total             12714
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (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         1.196
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Flack x determined using 4362 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         12714
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0072P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0526
_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. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C34')
\\sim Ueq, Uanis(C35') \\sim Ueq, Uanis(C36') \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C34) = Uanis(C34')
Uanis(C35) = Uanis(C35')
Uanis(C36) = Uanis(C36')
3. Others
 Sof(C34')=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35')=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C36')=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C43(H43), C46(H46), C49(H49)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C39(H39), C41(H41)
4.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), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C34'(H34D,H34E,
 H34F), C35'(H35D,H35E,H35F), C36'(H36D,H36E,H36F), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C)
;
_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 0.5842(5) 0.7059(2) 0.6098(2) 0.0107(11) Uani 1 1 d . . . . .
C2 C 0.6653(4) 0.7462(2) 0.6424(2) 0.0130(11) Uani 1 1 d . . . . .
H2 H 0.6456 0.7617 0.6771 0.016 Uiso 1 1 calc R . . . .
C3 C 0.7801(6) 0.7589(2) 0.61435(19) 0.0116(11) Uani 1 1 d . . . . .
C4 C 0.7731(5) 0.72466(19) 0.5641(2) 0.0121(12) Uani 1 1 d . . . . .
H4 H 0.8358 0.7237 0.5373 0.015 Uiso 1 1 calc R . . . .
C5 C 0.6534(5) 0.6920(2) 0.5619(2) 0.0118(11) Uani 1 1 d . . . . .
H5 H 0.6250 0.6655 0.5333 0.014 Uiso 1 1 calc R . . . .
C6 C 0.4452(5) 0.6920(2) 0.6218(2) 0.0126(12) Uani 1 1 d . . . . .
C7 C 0.3929(5) 0.6389(2) 0.5835(2) 0.0213(13) Uani 1 1 d . . . . .
H7A H 0.3960 0.6547 0.5467 0.032 Uiso 1 1 calc GR . . . .
H7B H 0.3062 0.6291 0.5932 0.032 Uiso 1 1 calc GR . . . .
H7C H 0.4435 0.5994 0.5867 0.032 Uiso 1 1 calc GR . . . .
C8 C 0.4221(6) 0.6705(3) 0.6807(2) 0.0227(14) Uani 1 1 d . . . . .
H8A H 0.4692 0.6307 0.6880 0.034 Uiso 1 1 calc GR . . . .
H8B H 0.3328 0.6623 0.6861 0.034 Uiso 1 1 calc GR . . . .
H8C H 0.4497 0.7049 0.7050 0.034 Uiso 1 1 calc GR . . . .
C9 C 0.3689(5) 0.7567(2) 0.6125(2) 0.0232(14) Uani 1 1 d . . . . .
H9A H 0.3998 0.7905 0.6366 0.035 Uiso 1 1 calc GR . . . .
H9B H 0.2802 0.7487 0.6197 0.035 Uiso 1 1 calc GR . . . .
H9C H 0.3791 0.7709 0.5754 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.8829(5) 0.8084(2) 0.6329(2) 0.0152(11) Uani 1 1 d . . . . .
C11 C 0.8175(5) 0.8766(2) 0.6400(2) 0.0255(12) Uani 1 1 d . . . . .
H11A H 0.7742 0.8882 0.6069 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.8807 0.9095 0.6482 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.7572 0.8742 0.6694 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.9885(5) 0.8154(2) 0.5901(2) 0.0214(13) Uani 1 1 d . . . . .
H12A H 1.0306 0.7735 0.5855 0.032 Uiso 1 1 calc GR . . . .
H12B H 1.0491 0.8479 0.6020 0.032 Uiso 1 1 calc GR . . . .
H12C H 0.9519 0.8290 0.5561 0.032 Uiso 1 1 calc GR . . . .
C13 C 0.9414(6) 0.7872(2) 0.6876(2) 0.0190(13) Uani 1 1 d . . . . .
H13A H 0.8752 0.7827 0.7143 0.028 Uiso 1 1 calc GR . . . .
H13B H 1.0013 0.8202 0.6994 0.028 Uiso 1 1 calc GR . . . .
H13C H 0.9843 0.7455 0.6831 0.028 Uiso 1 1 calc GR . . . .
C14 C 0.9917(6) 0.5235(2) 0.6548(2) 0.0150(13) Uani 1 1 d . . . . .
C15 C 0.9659(5) 0.5227(2) 0.5986(2) 0.0122(12) Uani 1 1 d . . . . .
H15 H 0.9269 0.4878 0.5803 0.015 Uiso 1 1 calc R . . . .
C16 C 1.0076(5) 0.5824(2) 0.5736(2) 0.0123(11) Uani 1 1 d . . . . .
C17 C 1.0529(4) 0.6222(3) 0.61674(19) 0.0137(11) Uani 1 1 d . . . . .
H17 H 1.0841 0.6651 0.6131 0.016 Uiso 1 1 calc R . . . .
C18 C 1.0434(5) 0.5869(2) 0.6665(2) 0.0142(12) Uani 1 1 d . . . . .
H18 H 1.0670 0.6025 0.7007 0.017 Uiso 1 1 calc R . . . .
C19 C 0.9930(6) 0.4622(2) 0.6916(2) 0.0184(13) Uani 1 1 d . . . . .
C20 C 0.9783(7) 0.4810(2) 0.7515(2) 0.0254(15) Uani 1 1 d . . . . .
H20A H 1.0486 0.5085 0.7624 0.038 Uiso 1 1 calc GR . . . .
H20B H 0.9771 0.4415 0.7734 0.038 Uiso 1 1 calc GR . . . .
H20C H 0.9000 0.5048 0.7565 0.038 Uiso 1 1 calc GR . . . .
C21 C 1.1242(6) 0.4297(2) 0.6836(2) 0.0266(15) Uani 1 1 d . . . . .
H21A H 1.1354 0.4185 0.6459 0.040 Uiso 1 1 calc GR . . . .
H21B H 1.1293 0.3902 0.7053 0.040 Uiso 1 1 calc GR . . . .
H21C H 1.1898 0.4600 0.6946 0.040 Uiso 1 1 calc GR . . . .
C22 C 0.8901(6) 0.4120(2) 0.6761(2) 0.0235(14) Uani 1 1 d . . . . .
H22A H 0.8075 0.4314 0.6817 0.035 Uiso 1 1 calc GR . . . .
H22B H 0.8985 0.3732 0.6984 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.8996 0.4000 0.6385 0.035 Uiso 1 1 calc GR . . . .
C23 C 1.0216(5) 0.5918(2) 0.5124(2) 0.0142(12) Uani 1 1 d . . . . .
C24 C 0.8939(6) 0.5833(2) 0.4833(2) 0.0194(13) Uani 1 1 d . . . . .
H24A H 0.8587 0.5407 0.4921 0.029 Uiso 1 1 calc GR . . . .
H24B H 0.9065 0.5864 0.4447 0.029 Uiso 1 1 calc GR . . . .
H24C H 0.8362 0.6174 0.4950 0.029 Uiso 1 1 calc GR . . . .
C25 C 1.1143(6) 0.5382(2) 0.4913(2) 0.0237(14) Uani 1 1 d . . . . .
H25A H 1.1951 0.5430 0.5093 0.036 Uiso 1 1 calc GR . . . .
H25B H 1.1256 0.5433 0.4527 0.036 Uiso 1 1 calc GR . . . .
H25C H 1.0800 0.4951 0.4989 0.036 Uiso 1 1 calc GR . . . .
C26 C 1.0795(6) 0.6596(2) 0.4983(2) 0.0176(13) Uani 1 1 d . . . . .
H26A H 1.0232 0.6941 0.5105 0.026 Uiso 1 1 calc GR . . . .
H26B H 1.0909 0.6629 0.4596 0.026 Uiso 1 1 calc GR . . . .
H26C H 1.1604 0.6642 0.5162 0.026 Uiso 1 1 calc GR . . . .
C27 C 0.6498(5) 0.5293(2) 0.6092(2) 0.0134(13) Uani 1 1 d . . . . .
C28 C 0.6374(5) 0.5270(2) 0.6626(2) 0.0128(13) Uani 1 1 d . . . . .
C29 C 0.6594(5) 0.5454(2) 0.7119(2) 0.0162(12) Uani 1 1 d . . . . .
C30 C 0.6718(5) 0.5734(2) 0.7624(2) 0.0145(12) Uani 1 1 d . . . . .
C31 C 0.4243(6) 0.4433(3) 0.5781(2) 0.0273(15) Uani 1 1 d . . . . .
H31A H 0.4336 0.4229 0.6132 0.041 Uiso 1 1 calc GR . . . .
H31B H 0.3941 0.4112 0.5523 0.041 Uiso 1 1 calc GR . . . .
H31C H 0.3643 0.4791 0.5805 0.041 Uiso 1 1 calc GR . . . .
C32 C 0.5540(6) 0.5214(3) 0.4903(2) 0.0217(14) Uani 1 1 d . . . . .
H32A H 0.4909 0.5552 0.4958 0.033 Uiso 1 1 calc GR . . . .
H32B H 0.5250 0.4911 0.4628 0.033 Uiso 1 1 calc GR . . . .
H32C H 0.6325 0.5414 0.4788 0.033 Uiso 1 1 calc GR . . . .
C33 C 0.6881(6) 0.4046(2) 0.5394(2) 0.0279(15) Uani 1 1 d . . . . .
H33A H 0.7707 0.4211 0.5294 0.042 Uiso 1 1 calc GR . . . .
H33B H 0.6533 0.3795 0.5096 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.6957 0.3766 0.5709 0.042 Uiso 1 1 calc GR . . . .
C34 C 0.719(5) 0.4432(15) 0.8311(15) 0.041(3) Uani 0.185(10) 1 d . U P A 1
H34A H 0.7321 0.4229 0.7962 0.062 Uiso 0.185(10) 1 calc GR . P A 1
H34B H 0.6800 0.4119 0.8554 0.062 Uiso 0.185(10) 1 calc GR . P A 1
H34C H 0.7997 0.4569 0.8458 0.062 Uiso 0.185(10) 1 calc GR . P A 1
C35 C 0.615(9) 0.570(5) 0.888(5) 0.032(4) Uani 0.185(10) 1 d . U P A 1
H35A H 0.6998 0.5875 0.8900 0.048 Uiso 0.185(10) 1 calc GR . P A 1
H35B H 0.6026 0.5377 0.9160 0.048 Uiso 0.185(10) 1 calc GR . P A 1
H35C H 0.5542 0.6050 0.8917 0.048 Uiso 0.185(10) 1 calc GR . P A 1
C36 C 0.454(4) 0.498(2) 0.8065(17) 0.054(3) Uani 0.185(10) 1 d . U P A 1
H36A H 0.4156 0.5224 0.7772 0.080 Uiso 0.185(10) 1 calc GR . P A 1
H36B H 0.3990 0.4995 0.8379 0.080 Uiso 0.185(10) 1 calc GR . P A 1
H36C H 0.4650 0.4525 0.7955 0.080 Uiso 0.185(10) 1 calc GR . P A 1
C34' C 0.6189(11) 0.4412(3) 0.8154(3) 0.041(3) Uani 0.815(10) 1 d . U P A 2
H34D H 0.5940 0.4271 0.7796 0.062 Uiso 0.815(10) 1 calc GR . P A 2
H34E H 0.5685 0.4184 0.8421 0.062 Uiso 0.815(10) 1 calc GR . P A 2
H34F H 0.7073 0.4313 0.8211 0.062 Uiso 0.815(10) 1 calc GR . P A 2
C35' C 0.6480(16) 0.5628(11) 0.8887(10) 0.032(4) Uani 0.815(10) 1 d . U P A 2
H35D H 0.7368 0.5529 0.8934 0.048 Uiso 0.815(10) 1 calc GR . P A 2
H35E H 0.5998 0.5423 0.9173 0.048 Uiso 0.815(10) 1 calc GR . P A 2
H35F H 0.6357 0.6099 0.8898 0.048 Uiso 0.815(10) 1 calc GR . P A 2
C36' C 0.4166(8) 0.5489(5) 0.8153(4) 0.054(3) Uani 0.815(10) 1 d . U P A 2
H36D H 0.4040 0.5959 0.8120 0.080 Uiso 0.815(10) 1 calc GR . P A 2
H36E H 0.3727 0.5329 0.8470 0.080 Uiso 0.815(10) 1 calc GR . P A 2
H36F H 0.3835 0.5272 0.7834 0.080 Uiso 0.815(10) 1 calc GR . P A 2
C37 C 0.7851(6) 0.6896(2) 0.8215(2) 0.0140(11) Uani 1 1 d . . . . .
C38 C 0.9026(5) 0.6794(2) 0.8479(2) 0.0145(12) Uani 1 1 d . . . . .
C39 C 0.9230(5) 0.7087(2) 0.8991(2) 0.0151(12) Uani 1 1 d . . . . .
H39 H 1.0005 0.7016 0.9165 0.018 Uiso 1 1 calc R . . . .
C40 C 0.8324(5) 0.7478(2) 0.9249(2) 0.0136(12) Uani 1 1 d . . . . .
C41 C 0.7187(6) 0.7591(2) 0.8970(2) 0.0147(12) Uani 1 1 d . . . . .
H41 H 0.6579 0.7863 0.9130 0.018 Uiso 1 1 calc R . . . .
C42 C 0.6921(6) 0.7313(2) 0.8463(2) 0.0149(12) Uani 1 1 d . . . . .
C43 C 1.0108(5) 0.6398(2) 0.8232(2) 0.0187(13) Uani 1 1 d . . . . .
H43 H 0.9781 0.6180 0.7903 0.022 Uiso 1 1 calc R . . . .
C44 C 1.1202(6) 0.6858(3) 0.8057(3) 0.0308(15) Uani 1 1 d . . . . .
H44A H 1.0887 0.7181 0.7804 0.046 Uiso 1 1 calc GR . . . .
H44B H 1.1861 0.6601 0.7888 0.046 Uiso 1 1 calc GR . . . .
H44C H 1.1541 0.7079 0.8372 0.046 Uiso 1 1 calc GR . . . .
C45 C 1.0601(6) 0.5856(2) 0.8614(3) 0.0284(13) Uani 1 1 d . . . . .
H45A H 1.0852 0.6051 0.8954 0.043 Uiso 1 1 calc GR . . . .
H45B H 1.1321 0.5641 0.8450 0.043 Uiso 1 1 calc GR . . . .
H45C H 0.9939 0.5537 0.8677 0.043 Uiso 1 1 calc GR . . . .
C46 C 0.8599(5) 0.7774(2) 0.9804(2) 0.0154(12) Uani 1 1 d . . . . .
H46 H 0.9201 0.7478 0.9987 0.018 Uiso 1 1 calc R . . . .
C47 C 0.9264(6) 0.8451(2) 0.9743(2) 0.0277(15) Uani 1 1 d . . . . .
H47A H 1.0019 0.8401 0.9527 0.042 Uiso 1 1 calc GR . . . .
H47B H 0.9491 0.8616 1.0097 0.042 Uiso 1 1 calc GR . . . .
H47C H 0.8696 0.8758 0.9569 0.042 Uiso 1 1 calc GR . . . .
C48 C 0.7431(5) 0.7827(2) 1.0167(2) 0.0229(14) Uani 1 1 d . . . . .
H48A H 0.6847 0.8144 1.0016 0.034 Uiso 1 1 calc GR . . . .
H48B H 0.7685 0.7969 1.0525 0.034 Uiso 1 1 calc GR . . . .
H48C H 0.7023 0.7403 1.0192 0.034 Uiso 1 1 calc GR . . . .
C49 C 0.5669(6) 0.7487(2) 0.8190(2) 0.0200(13) Uani 1 1 d . . . . .
H49 H 0.5491 0.7138 0.7923 0.024 Uiso 1 1 calc R . . . .
C50 C 0.4538(5) 0.7509(3) 0.8583(3) 0.0353(15) Uani 1 1 d . . . . .
H50A H 0.4513 0.7108 0.8792 0.053 Uiso 1 1 calc GR . . . .
H50B H 0.3762 0.7553 0.8379 0.053 Uiso 1 1 calc GR . . . .
H50C H 0.4629 0.7881 0.8823 0.053 Uiso 1 1 calc GR . . . .
C51 C 0.5791(6) 0.8134(2) 0.7877(2) 0.0273(15) Uani 1 1 d . . . . .
H51A H 0.5909 0.8493 0.8129 0.041 Uiso 1 1 calc GR . . . .
H51B H 0.5030 0.8208 0.7668 0.041 Uiso 1 1 calc GR . . . .
H51C H 0.6510 0.8110 0.7636 0.041 Uiso 1 1 calc GR . . . .
P1 P 0.74522(15) 0.65169(6) 0.75500(6) 0.0189(4) Uani 1 1 d . . . . .
Si1 Si 0.58027(16) 0.47577(6) 0.55532(6) 0.0165(4) Uani 1 1 d . . . . .
Si2 Si 0.59369(19) 0.53053(7) 0.82188(7) 0.0247(4) Uani 1 1 d . . . . .
Th1 Th 0.79434(2) 0.62119(2) 0.63745(2) 0.00935(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.423(7) . ?
C1 C5 1.411(7) . ?
C1 C6 1.514(7) . ?
C1 Th1 2.871(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.412(7) . ?
C2 Th1 2.865(4) . ?
C3 C4 1.417(6) . ?
C3 C10 1.539(7) . ?
C3 Th1 2.841(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.420(7) . ?
C4 Th1 2.766(4) . ?
C5 H5 0.9300 . ?
C5 Th1 2.769(5) . ?
C6 C7 1.527(7) . ?
C6 C8 1.529(7) . ?
C6 C9 1.547(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 1.546(6) . ?
C10 C12 1.533(8) . ?
C10 C13 1.535(8) . ?
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(7) . ?
C14 C18 1.419(7) . ?
C14 C19 1.532(7) . ?
C14 Th1 2.890(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.420(7) . ?
C15 Th1 2.846(5) . ?
C16 C17 1.411(7) . ?
C16 C23 1.521(7) . ?
C16 Th1 2.841(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.417(7) . ?
C17 Th1 2.760(5) . ?
C18 H18 0.9300 . ?
C18 Th1 2.796(5) . ?
C19 C20 1.525(7) . ?
C19 C21 1.538(8) . ?
C19 C22 1.529(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 1.528(8) . ?
C23 C25 1.544(7) . ?
C23 C26 1.536(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 1.318(7) . ?
C27 Si1 1.856(6) . ?
C27 Th1 2.494(5) . ?
C28 C29 1.287(7) . ?
C28 Th1 2.590(5) . ?
C29 C30 1.368(7) . ?
C29 Th1 2.772(5) . ?
C30 P1 1.768(5) . ?
C30 Si2 1.883(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 Si1 1.849(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 Si1 1.863(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 Si1 1.870(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 Si2 2.21(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 Si2 1.81(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 Si2 1.66(4) . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?
C34' Si2 1.828(7) . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C35' Si2 1.85(2) . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
C36' Si2 1.902(9) . ?
C37 C38 1.408(8) . ?
C37 C42 1.426(7) . ?
C37 P1 1.849(5) . ?
C38 C39 1.406(7) . ?
C38 C43 1.515(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(7) . ?
C40 C41 1.394(7) . ?
C40 C46 1.516(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.393(6) . ?
C42 C49 1.515(8) . ?
C43 H43 0.9800 . ?
C43 C44 1.537(8) . ?
C43 C45 1.530(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 1.540(7) . ?
C46 C48 1.520(7) . ?
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 H49 0.9800 . ?
C49 C50 1.529(8) . ?
C49 C51 1.521(7) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
P1 Th1 2.9938(14) . ?

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 124.9(5) . . ?
C2 C1 Th1 75.4(3) . . ?
C5 C1 C2 106.0(5) . . ?
C5 C1 C6 128.4(5) . . ?
C5 C1 Th1 71.5(3) . . ?
C6 C1 Th1 125.7(3) . . ?
C1 C2 H2 125.1 . . ?
C1 C2 Th1 75.9(3) . . ?
C3 C2 C1 109.9(5) . . ?
C3 C2 H2 125.1 . . ?
C3 C2 Th1 74.7(2) . . ?
Th1 C2 H2 116.2 . . ?
C2 C3 C4 107.0(5) . . ?
C2 C3 C10 124.9(4) . . ?
C2 C3 Th1 76.6(2) . . ?
C4 C3 C10 127.7(5) . . ?
C4 C3 Th1 72.5(2) . . ?
C10 C3 Th1 122.6(3) . . ?
C3 C4 H4 126.1 . . ?
C3 C4 C5 107.8(5) . . ?
C3 C4 Th1 78.3(3) . . ?
C5 C4 H4 126.1 . . ?
C5 C4 Th1 75.2(2) . . ?
Th1 C4 H4 112.8 . . ?
C1 C5 C4 109.3(4) . . ?
C1 C5 H5 125.3 . . ?
C1 C5 Th1 79.6(3) . . ?
C4 C5 H5 125.3 . . ?
C4 C5 Th1 75.0(3) . . ?
Th1 C5 H5 112.3 . . ?
C1 C6 C7 110.9(4) . . ?
C1 C6 C8 112.9(4) . . ?
C1 C6 C9 108.3(4) . . ?
C7 C6 C8 108.9(4) . . ?
C7 C6 C9 108.4(4) . . ?
C8 C6 C9 107.3(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 107.4(4) . . ?
C12 C10 C3 111.3(4) . . ?
C12 C10 C11 108.4(4) . . ?
C12 C10 C13 109.5(5) . . ?
C13 C10 C3 111.0(4) . . ?
C13 C10 C11 109.1(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 106.4(5) . . ?
C15 C14 C19 124.8(5) . . ?
C15 C14 Th1 74.1(3) . . ?
C18 C14 C19 127.3(5) . . ?
C18 C14 Th1 71.9(3) . . ?
C19 C14 Th1 130.1(4) . . ?
C14 C15 H15 124.6 . . ?
C14 C15 C16 110.7(5) . . ?
C14 C15 Th1 77.6(3) . . ?
C16 C15 H15 124.6 . . ?
C16 C15 Th1 75.3(3) . . ?
Th1 C15 H15 114.3 . . ?
C15 C16 C23 124.2(4) . . ?
C15 C16 Th1 75.7(3) . . ?
C17 C16 C15 105.3(5) . . ?
C17 C16 C23 129.5(4) . . ?
C17 C16 Th1 72.2(3) . . ?
C23 C16 Th1 125.9(3) . . ?
C16 C17 H17 125.2 . . ?
C16 C17 C18 109.6(4) . . ?
C16 C17 Th1 78.6(3) . . ?
C18 C17 H17 125.2 . . ?
C18 C17 Th1 76.6(3) . . ?
Th1 C17 H17 111.8 . . ?
C14 C18 H18 126.1 . . ?
C14 C18 Th1 79.3(3) . . ?
C17 C18 C14 107.8(5) . . ?
C17 C18 H18 126.1 . . ?
C17 C18 Th1 73.8(3) . . ?
Th1 C18 H18 113.2 . . ?
C14 C19 C21 106.1(5) . . ?
C20 C19 C14 111.5(4) . . ?
C20 C19 C21 108.7(5) . . ?
C20 C19 C22 109.4(5) . . ?
C22 C19 C14 112.4(5) . . ?
C22 C19 C21 108.5(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 111.2(4) . . ?
C16 C23 C25 107.7(4) . . ?
C16 C23 C26 111.8(4) . . ?
C24 C23 C25 108.5(4) . . ?
C24 C23 C26 110.0(4) . . ?
C26 C23 C25 107.4(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 Si1 130.4(5) . . ?
C28 C27 Th1 79.0(4) . . ?
Si1 C27 Th1 150.4(3) . . ?
C27 C28 Th1 71.0(3) . . ?
C29 C28 C27 155.1(6) . . ?
C29 C28 Th1 84.1(3) . . ?
C28 C29 C30 171.2(5) . . ?
C28 C29 Th1 68.4(3) . . ?
C30 C29 Th1 108.7(3) . . ?
C29 C30 P1 108.5(4) . . ?
C29 C30 Si2 118.1(4) . . ?
P1 C30 Si2 132.8(3) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H34D C34' H34E 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
Si2 C34' H34D 109.5 . . ?
Si2 C34' H34E 109.5 . . ?
Si2 C34' H34F 109.5 . . ?
H35D C35' H35E 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
Si2 C35' H35D 109.5 . . ?
Si2 C35' H35E 109.5 . . ?
Si2 C35' H35F 109.5 . . ?
H36D C36' H36E 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
Si2 C36' H36D 109.5 . . ?
Si2 C36' H36E 109.5 . . ?
Si2 C36' H36F 109.5 . . ?
C38 C37 C42 119.3(5) . . ?
C38 C37 P1 123.0(4) . . ?
C42 C37 P1 117.8(4) . . ?
C37 C38 C43 123.3(5) . . ?
C39 C38 C37 118.9(5) . . ?
C39 C38 C43 117.8(5) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.8(5) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 C41 117.2(5) . . ?
C39 C40 C46 120.2(5) . . ?
C41 C40 C46 122.6(5) . . ?
C40 C41 H41 118.5 . . ?
C42 C41 C40 123.0(5) . . ?
C42 C41 H41 118.5 . . ?
C37 C42 C49 122.8(5) . . ?
C41 C42 C37 118.8(5) . . ?
C41 C42 C49 118.4(5) . . ?
C38 C43 H43 107.6 . . ?
C38 C43 C44 110.6(4) . . ?
C38 C43 C45 112.7(5) . . ?
C44 C43 H43 107.6 . . ?
C45 C43 H43 107.6 . . ?
C45 C43 C44 110.4(5) . . ?
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 . . ?
C40 C46 H46 107.1 . . ?
C40 C46 C47 110.5(4) . . ?
C40 C46 C48 113.7(4) . . ?
C47 C46 H46 107.1 . . ?
C48 C46 H46 107.1 . . ?
C48 C46 C47 111.1(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 . . ?
C42 C49 H49 107.2 . . ?
C42 C49 C50 113.7(5) . . ?
C42 C49 C51 110.4(5) . . ?
C50 C49 H49 107.2 . . ?
C51 C49 H49 107.2 . . ?
C51 C49 C50 111.0(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C30 P1 C37 112.2(2) . . ?
C30 P1 Th1 89.45(17) . . ?
C37 P1 Th1 153.59(19) . . ?
C27 Si1 C32 112.3(2) . . ?
C27 Si1 C33 111.0(3) . . ?
C31 Si1 C27 109.8(3) . . ?
C31 Si1 C32 107.6(3) . . ?
C31 Si1 C33 109.1(3) . . ?
C32 Si1 C33 106.9(3) . . ?
C30 Si2 C34 100.7(10) . . ?
C30 Si2 C36' 105.6(3) . . ?
C35 Si2 C30 116(4) . . ?
C35 Si2 C34 101(3) . . ?
C36 Si2 C30 113.1(14) . . ?
C36 Si2 C34 103.5(18) . . ?
C36 Si2 C35 119(4) . . ?
C34' Si2 C30 108.8(3) . . ?
C34' Si2 C35' 112.3(7) . . ?
C34' Si2 C36' 109.0(4) . . ?
C35' Si2 C30 112.9(7) . . ?
C35' Si2 C36' 107.9(6) . . ?
C2 Th1 C1 28.72(13) . . ?
C3 Th1 C1 47.93(15) . . ?
C3 Th1 C2 28.65(14) . . ?
C3 Th1 C15 130.53(15) . . ?
C3 Th1 C16 101.61(14) . . ?
C4 Th1 C1 48.33(15) . . ?
C4 Th1 C2 47.58(15) . . ?
C4 Th1 C3 29.23(13) . . ?
C4 Th1 C5 29.73(14) . . ?
C4 Th1 C15 111.11(15) . . ?
C4 Th1 C16 84.99(15) . . ?
C4 Th1 C18 115.32(16) . . ?
C4 Th1 C29 143.56(16) . . ?
C5 Th1 C1 28.90(14) . . ?
C5 Th1 C2 47.32(15) . . ?
C5 Th1 C3 48.21(14) . . ?
C5 Th1 C15 118.29(15) . . ?
C5 Th1 C16 101.17(15) . . ?
C5 Th1 C18 142.90(15) . . ?
C5 Th1 C29 116.95(16) . . ?
C15 Th1 C1 145.35(15) . . ?
C15 Th1 C2 158.14(15) . . ?
C16 Th1 C1 129.71(14) . . ?
C16 Th1 C2 129.69(14) . . ?
C16 Th1 C15 28.92(14) . . ?
C17 Th1 C1 134.98(15) . . ?
C17 Th1 C2 117.77(14) . . ?
C17 Th1 C3 90.43(16) . . ?
C17 Th1 C4 87.34(16) . . ?
C17 Th1 C5 113.44(15) . . ?
C17 Th1 C15 47.30(15) . . ?
C17 Th1 C16 29.14(14) . . ?
C17 Th1 C18 29.53(14) . . ?
C17 Th1 C29 128.88(15) . . ?
C18 Th1 C1 157.72(14) . . ?
C18 Th1 C2 130.45(14) . . ?
C18 Th1 C3 110.00(15) . . ?
C18 Th1 C15 47.24(15) . . ?
C18 Th1 C16 48.39(16) . . ?
C27 Th1 C1 84.83(16) . . ?
C27 Th1 C2 112.26(16) . . ?
C27 Th1 C3 129.79(16) . . ?
C27 Th1 C4 109.34(17) . . ?
C27 Th1 C5 82.66(16) . . ?
C27 Th1 C15 76.84(15) . . ?
C27 Th1 C16 96.92(16) . . ?
C27 Th1 C17 123.51(16) . . ?
C27 Th1 C18 117.09(16) . . ?
C27 Th1 C28 29.97(15) . . ?
C27 Th1 C29 57.49(17) . . ?
C28 Th1 C1 90.28(16) . . ?
C28 Th1 C2 109.59(16) . . ?
C28 Th1 C3 137.09(17) . . ?
C28 Th1 C4 131.14(17) . . ?
C28 Th1 C5 101.44(17) . . ?
C28 Th1 C15 88.24(17) . . ?
C28 Th1 C16 115.44(15) . . ?
C28 Th1 C17 132.41(16) . . ?
C28 Th1 C18 110.63(16) . . ?
C28 Th1 C29 27.52(16) . . ?
C29 Th1 C1 95.26(15) . . ?
C29 Th1 C2 102.47(15) . . ?
C29 Th1 C3 130.13(15) . . ?
C29 Th1 C15 99.12(15) . . ?
C29 Th1 C16 127.85(14) . . ?
C29 Th1 C18 99.98(16) . . ?

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 -1.8(5) . . . . ?
C1 C2 C3 C10 170.9(4) . . . . ?
C1 C2 C3 Th1 -68.4(3) . . . . ?
C2 C1 C5 C4 -1.8(5) . . . . ?
C2 C1 C5 Th1 68.2(3) . . . . ?
C2 C1 C6 C7 -171.4(4) . . . . ?
C2 C1 C6 C8 -48.8(6) . . . . ?
C2 C1 C6 C9 69.8(6) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 Th1 -69.5(3) . . . . ?
C2 C3 C10 C11 -55.6(6) . . . . ?
C2 C3 C10 C12 -174.2(4) . . . . ?
C2 C3 C10 C13 63.6(6) . . . . ?
C3 C4 C5 C1 0.7(5) . . . . ?
C3 C4 C5 Th1 -72.3(3) . . . . ?
C4 C3 C10 C11 115.6(5) . . . . ?
C4 C3 C10 C12 -3.0(7) . . . . ?
C4 C3 C10 C13 -125.2(5) . . . . ?
C5 C1 C2 C3 2.2(5) . . . . ?
C5 C1 C2 Th1 -65.5(3) . . . . ?
C5 C1 C6 C7 19.8(7) . . . . ?
C5 C1 C6 C8 142.4(5) . . . . ?
C5 C1 C6 C9 -99.0(6) . . . . ?
C6 C1 C2 C3 -168.7(4) . . . . ?
C6 C1 C2 Th1 123.7(4) . . . . ?
C6 C1 C5 C4 168.7(4) . . . . ?
C6 C1 C5 Th1 -121.4(5) . . . . ?
C10 C3 C4 C5 -171.8(4) . . . . ?
C10 C3 C4 Th1 118.0(5) . . . . ?
C14 C15 C16 C17 -3.6(6) . . . . ?
C14 C15 C16 C23 165.8(5) . . . . ?
C14 C15 C16 Th1 -70.3(4) . . . . ?
C15 C14 C18 C17 -2.4(6) . . . . ?
C15 C14 C18 Th1 66.6(4) . . . . ?
C15 C14 C19 C20 -160.4(6) . . . . ?
C15 C14 C19 C21 81.5(7) . . . . ?
C15 C14 C19 C22 -37.0(8) . . . . ?
C15 C16 C17 C18 2.0(6) . . . . ?
C15 C16 C17 Th1 -69.2(4) . . . . ?
C15 C16 C23 C24 61.6(6) . . . . ?
C15 C16 C23 C25 -57.3(7) . . . . ?
C15 C16 C23 C26 -175.0(5) . . . . ?
C16 C17 C18 C14 0.2(6) . . . . ?
C16 C17 C18 Th1 -72.5(4) . . . . ?
C17 C16 C23 C24 -131.8(5) . . . . ?
C17 C16 C23 C25 109.4(6) . . . . ?
C17 C16 C23 C26 -8.4(8) . . . . ?
C18 C14 C15 C16 3.8(6) . . . . ?
C18 C14 C15 Th1 -65.1(4) . . . . ?
C18 C14 C19 C20 35.6(8) . . . . ?
C18 C14 C19 C21 -82.5(7) . . . . ?
C18 C14 C19 C22 159.0(5) . . . . ?
C19 C14 C15 C16 -163.0(5) . . . . ?
C19 C14 C15 Th1 128.1(6) . . . . ?
C19 C14 C18 C17 164.0(5) . . . . ?
C19 C14 C18 Th1 -127.0(6) . . . . ?
C23 C16 C17 C18 -166.6(5) . . . . ?
C23 C16 C17 Th1 122.2(5) . . . . ?
C27 C28 C29 Th1 0.0(14) . . . . ?
C28 C27 Si1 C31 30.0(7) . . . . ?
C28 C27 Si1 C32 149.7(6) . . . . ?
C28 C27 Si1 C33 -90.7(7) . . . . ?
C29 C30 P1 C37 -172.8(4) . . . . ?
C29 C30 P1 Th1 -8.4(4) . . . . ?
C29 C30 Si2 C34 72.0(12) . . . . ?
C29 C30 Si2 C35 179(3) . . . . ?
C29 C30 Si2 C36 -37.8(19) . . . . ?
C29 C30 Si2 C34' 41.7(6) . . . . ?
C29 C30 Si2 C35' 167.0(7) . . . . ?
C29 C30 Si2 C36' -75.2(6) . . . . ?
C37 C38 C39 C40 -0.5(7) . . . . ?
C37 C38 C43 C44 108.2(6) . . . . ?
C37 C38 C43 C45 -127.6(5) . . . . ?
C37 C42 C49 C50 141.2(5) . . . . ?
C37 C42 C49 C51 -93.3(5) . . . . ?
C38 C37 C42 C41 -2.2(7) . . . . ?
C38 C37 C42 C49 175.8(4) . . . . ?
C38 C37 P1 C30 89.9(5) . . . . ?
C38 C37 P1 Th1 -53.0(6) . . . . ?
C38 C39 C40 C41 -1.8(7) . . . . ?
C38 C39 C40 C46 179.5(4) . . . . ?
C39 C38 C43 C44 -70.1(6) . . . . ?
C39 C38 C43 C45 54.1(6) . . . . ?
C39 C40 C41 C42 2.1(7) . . . . ?
C39 C40 C46 C47 88.1(6) . . . . ?
C39 C40 C46 C48 -146.2(5) . . . . ?
C40 C41 C42 C37 -0.2(7) . . . . ?
C40 C41 C42 C49 -178.2(4) . . . . ?
C41 C40 C46 C47 -90.5(6) . . . . ?
C41 C40 C46 C48 35.2(6) . . . . ?
C41 C42 C49 C50 -40.8(6) . . . . ?
C41 C42 C49 C51 84.7(6) . . . . ?
C42 C37 C38 C39 2.5(7) . . . . ?
C42 C37 C38 C43 -175.8(4) . . . . ?
C42 C37 P1 C30 -90.7(4) . . . . ?
C42 C37 P1 Th1 126.4(4) . . . . ?
C43 C38 C39 C40 177.9(4) . . . . ?
C46 C40 C41 C42 -179.2(4) . . . . ?
P1 C30 Si2 C34 -117.9(12) . . . . ?
P1 C30 Si2 C35 -10(3) . . . . ?
P1 C30 Si2 C36 132.3(19) . . . . ?
P1 C30 Si2 C34' -148.2(5) . . . . ?
P1 C30 Si2 C35' -22.9(7) . . . . ?
P1 C30 Si2 C36' 94.9(5) . . . . ?
P1 C37 C38 C39 -178.1(3) . . . . ?
P1 C37 C38 C43 3.6(7) . . . . ?
P1 C37 C42 C41 178.4(3) . . . . ?
P1 C37 C42 C49 -3.6(6) . . . . ?
Si1 C27 C28 C29 177.2(11) . . . . ?
Si1 C27 C28 Th1 177.2(6) . . . . ?
Si2 C30 P1 C37 16.4(5) . . . . ?
Si2 C30 P1 Th1 -179.2(4) . . . . ?
Th1 C1 C2 C3 67.7(3) . . . . ?
Th1 C1 C5 C4 -69.9(3) . . . . ?
Th1 C1 C6 C7 -74.3(5) . . . . ?
Th1 C1 C6 C8 48.3(5) . . . . ?
Th1 C1 C6 C9 166.9(3) . . . . ?
Th1 C2 C3 C4 66.7(3) . . . . ?
Th1 C2 C3 C10 -120.6(4) . . . . ?
Th1 C3 C4 C5 70.1(3) . . . . ?
Th1 C3 C10 C11 -152.0(3) . . . . ?
Th1 C3 C10 C12 89.4(5) . . . . ?
Th1 C3 C10 C13 -32.8(6) . . . . ?
Th1 C4 C5 C1 73.0(3) . . . . ?
Th1 C14 C15 C16 68.9(4) . . . . ?
Th1 C14 C18 C17 -69.0(4) . . . . ?
Th1 C14 C19 C20 -61.8(6) . . . . ?
Th1 C14 C19 C21 -180.0(4) . . . . ?
Th1 C14 C19 C22 61.5(6) . . . . ?
Th1 C15 C16 C17 66.7(3) . . . . ?
Th1 C15 C16 C23 -123.9(5) . . . . ?
Th1 C16 C17 C18 71.2(4) . . . . ?
Th1 C16 C23 C24 -35.5(5) . . . . ?
Th1 C16 C23 C25 -154.4(3) . . . . ?
Th1 C16 C23 C26 87.8(5) . . . . ?
Th1 C17 C18 C14 72.7(4) . . . . ?
Th1 C27 C28 C29 -0.1(15) . . . . ?
Th1 C27 Si1 C31 -155.5(5) . . . . ?
Th1 C27 Si1 C32 -35.8(7) . . . . ?
Th1 C27 Si1 C33 83.8(6) . . . . ?
Th1 C29 C30 P1 9.6(4) . . . . ?
Th1 C29 C30 Si2 -178.1(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 1.322
_oxdiff_exptl_absorpt_empirical_full_min 0.811
####################################################################### 
# 
# 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_compound10
_database_code_depnum_ccdc_archive 'CCDC 1904630'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2017-04-12
_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         'C42 H52 Th'
_chemical_formula_sum            'C42 H52 Th'
_chemical_formula_weight         788.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1Th1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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                   11.1772(3)
_cell_length_b                   9.5969(3)
_cell_length_c                   33.6365(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.075(2)
_cell_angle_gamma                90
_cell_volume                     3607.41(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8851
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.0610
_cell_measurement_theta_min      3.6180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.25
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            22887
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.874
_diffrn_reflns_theta_min         3.318
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6254
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00   9.25   0.75    5.00    --   12.61 -99.00  90.00   35
  2  ω     38.00  88.25   0.75    5.00    --   12.61-178.00 120.00   67
  3  ω    -61.00  22.25   0.75    5.00    --   12.61 -57.00-150.00  111
  4  ω      0.00  82.50   0.75    5.00    --   12.61  37.00-180.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0175408000
_diffrn_orient_matrix_UB_12      0.0332921000
_diffrn_orient_matrix_UB_13      -0.0180188000
_diffrn_orient_matrix_UB_21      0.0516696000
_diffrn_orient_matrix_UB_22      0.0428275000
_diffrn_orient_matrix_UB_23      0.0012334000
_diffrn_orient_matrix_UB_31      0.0324705000
_diffrn_orient_matrix_UB_32      -0.0501379000
_diffrn_orient_matrix_UB_33      -0.0108993000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7218
_reflns_number_total             8853
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         0.882
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8853
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0119P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0596
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.b 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)
;
_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
Th1 Th 0.29932(2) 0.54434(2) 0.62145(2) 0.01125(4) Uani 1 1 d . . . . .
C1 C 0.4487(3) 0.5698(4) 0.69013(10) 0.0128(8) Uani 1 1 d . . . . .
C2 C 0.5063(3) 0.6468(4) 0.66009(10) 0.0137(8) Uani 1 1 d . . . . .
H2 H 0.5779 0.6214 0.6484 0.016 Uiso 1 1 calc R . . . .
C3 C 0.4397(3) 0.7675(4) 0.65030(10) 0.0130(8) Uani 1 1 d . . . . .
C4 C 0.3355(3) 0.7614(4) 0.67336(10) 0.0137(8) Uani 1 1 d . . . . .
H4 H 0.2733 0.8259 0.6726 0.016 Uiso 1 1 calc R . . . .
C5 C 0.3409(3) 0.6416(4) 0.69781(10) 0.0146(8) Uani 1 1 d . . . . .
H5 H 0.2834 0.6145 0.7159 0.018 Uiso 1 1 calc R . . . .
C6 C 0.5003(3) 0.4437(4) 0.71191(11) 0.0162(8) Uani 1 1 d . . . . .
C7 C 0.4151(3) 0.3934(4) 0.74366(11) 0.0252(9) Uani 1 1 d . . . . .
H7A H 0.3969 0.4691 0.7612 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.4522 0.3193 0.7586 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.3427 0.3600 0.7312 0.038 Uiso 1 1 calc GR . . . .
C8 C 0.6183(3) 0.4894(4) 0.73292(13) 0.0291(10) Uani 1 1 d . . . . .
H8A H 0.6735 0.5218 0.7134 0.044 Uiso 1 1 calc GR . . . .
H8B H 0.6525 0.4115 0.7470 0.044 Uiso 1 1 calc GR . . . .
H8C H 0.6020 0.5630 0.7513 0.044 Uiso 1 1 calc GR . . . .
C9 C 0.5262(3) 0.3244(4) 0.68391(12) 0.0254(9) Uani 1 1 d . . . . .
H9A H 0.4528 0.2926 0.6718 0.038 Uiso 1 1 calc GR . . . .
H9B H 0.5629 0.2493 0.6985 0.038 Uiso 1 1 calc GR . . . .
H9C H 0.5794 0.3556 0.6637 0.038 Uiso 1 1 calc GR . . . .
C10 C 0.4795(3) 0.8823(4) 0.62263(11) 0.0176(8) Uani 1 1 d . . . . .
C11 C 0.5935(3) 0.9497(4) 0.64082(12) 0.0219(9) Uani 1 1 d . . . . .
H11A H 0.5755 0.9895 0.6662 0.033 Uiso 1 1 calc GR . . . .
H11B H 0.6214 1.0215 0.6234 0.033 Uiso 1 1 calc GR . . . .
H11C H 0.6545 0.8800 0.6442 0.033 Uiso 1 1 calc GR . . . .
C12 C 0.5074(4) 0.8242(4) 0.58151(11) 0.0289(10) Uani 1 1 d . . . . .
H12A H 0.5681 0.7538 0.5840 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.5354 0.8980 0.5648 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.4362 0.7842 0.5699 0.043 Uiso 1 1 calc GR . . . .
C13 C 0.3853(3) 0.9968(4) 0.61850(13) 0.0273(10) Uani 1 1 d . . . . .
H13A H 0.3155 0.9603 0.6050 0.041 Uiso 1 1 calc GR . . . .
H13B H 0.4170 1.0728 0.6034 0.041 Uiso 1 1 calc GR . . . .
H13C H 0.3639 1.0292 0.6444 0.041 Uiso 1 1 calc GR . . . .
C14 C 0.1616(3) 0.4813(4) 0.55214(10) 0.0140(8) Uani 1 1 d . . . . .
C15 C 0.0782(3) 0.5015(4) 0.58273(10) 0.0135(8) Uani 1 1 d . . . . .
H15 H 0.0314 0.4316 0.5936 0.016 Uiso 1 1 calc R . . . .
C16 C 0.0762(3) 0.6422(4) 0.59429(10) 0.0155(8) Uani 1 1 d . . . . .
C17 C 0.1638(3) 0.7105(4) 0.57136(10) 0.0168(8) Uani 1 1 d . . . . .
H17 H 0.1837 0.8044 0.5730 0.020 Uiso 1 1 calc R . . . .
C18 C 0.2162(3) 0.6114(4) 0.54544(10) 0.0164(8) Uani 1 1 d . . . . .
H18 H 0.2760 0.6294 0.5273 0.020 Uiso 1 1 calc R . . . .
C19 C 0.1780(3) 0.3475(4) 0.52899(10) 0.0165(8) Uani 1 1 d . . . . .
C20 C 0.2057(3) 0.2257(4) 0.55718(11) 0.0237(9) Uani 1 1 d . . . . .
H20A H 0.2808 0.2420 0.5707 0.036 Uiso 1 1 calc GR . . . .
H20B H 0.2101 0.1409 0.5422 0.036 Uiso 1 1 calc GR . . . .
H20C H 0.1435 0.2181 0.5763 0.036 Uiso 1 1 calc GR . . . .
C21 C 0.2789(3) 0.3615(4) 0.49888(11) 0.0250(9) Uani 1 1 d . . . . .
H21A H 0.2583 0.4323 0.4798 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.2897 0.2743 0.4855 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.3519 0.3868 0.5126 0.037 Uiso 1 1 calc GR . . . .
C22 C 0.0612(3) 0.3166(4) 0.50584(11) 0.0201(9) Uani 1 1 d . . . . .
H22A H -0.0039 0.3125 0.5240 0.030 Uiso 1 1 calc GR . . . .
H22B H 0.0682 0.2288 0.4924 0.030 Uiso 1 1 calc GR . . . .
H22C H 0.0465 0.3890 0.4867 0.030 Uiso 1 1 calc GR . . . .
C23 C -0.0111(3) 0.7088(4) 0.62278(11) 0.0200(9) Uani 1 1 d . . . . .
C24 C -0.1389(3) 0.6764(5) 0.60804(13) 0.0371(12) Uani 1 1 d . . . . .
H24A H -0.1500 0.7112 0.5815 0.056 Uiso 1 1 calc GR . . . .
H24B H -0.1952 0.7202 0.6252 0.056 Uiso 1 1 calc GR . . . .
H24C H -0.1514 0.5774 0.6082 0.056 Uiso 1 1 calc GR . . . .
C25 C 0.0060(4) 0.8658(4) 0.62420(12) 0.0312(10) Uani 1 1 d . . . . .
H25A H 0.0846 0.8868 0.6346 0.047 Uiso 1 1 calc GR . . . .
H25B H -0.0529 0.9064 0.6411 0.047 Uiso 1 1 calc GR . . . .
H25C H -0.0028 0.9034 0.5979 0.047 Uiso 1 1 calc GR . . . .
C26 C 0.0050(3) 0.6489(4) 0.66485(11) 0.0254(9) Uani 1 1 d . . . . .
H26A H -0.0043 0.5495 0.6640 0.038 Uiso 1 1 calc GR . . . .
H26B H -0.0540 0.6882 0.6819 0.038 Uiso 1 1 calc GR . . . .
H26C H 0.0835 0.6715 0.6750 0.038 Uiso 1 1 calc GR . . . .
C27 C 0.4673(3) 0.4435(4) 0.58495(11) 0.0191(8) Uani 1 1 d . . . . .
C28 C 0.5427(3) 0.3659(4) 0.57319(11) 0.0191(8) Uani 1 1 d . . . . .
C29 C 0.6305(3) 0.2667(4) 0.56001(11) 0.0185(8) Uani 1 1 d . . . . .
C30 C 0.7398(3) 0.2511(4) 0.57998(12) 0.0246(9) Uani 1 1 d . . . . .
H30 H 0.7575 0.3078 0.6017 0.030 Uiso 1 1 calc R . . . .
C31 C 0.8220(3) 0.1539(4) 0.56826(14) 0.0331(11) Uani 1 1 d . . . . .
H31 H 0.8945 0.1441 0.5820 0.040 Uiso 1 1 calc R . . . .
C32 C 0.7950(4) 0.0701(4) 0.53537(15) 0.0385(12) Uani 1 1 d . . . . .
H32 H 0.8500 0.0040 0.5271 0.046 Uiso 1 1 calc R . . . .
C33 C 0.6888(4) 0.0843(4) 0.51536(13) 0.0329(11) Uani 1 1 d . . . . .
H33 H 0.6719 0.0281 0.4934 0.039 Uiso 1 1 calc R . . . .
C34 C 0.6060(3) 0.1814(4) 0.52738(12) 0.0249(9) Uani 1 1 d . . . . .
H34 H 0.5334 0.1899 0.5136 0.030 Uiso 1 1 calc R . . . .
C35 C 0.2031(3) 0.3537(4) 0.65796(11) 0.0201(8) Uani 1 1 d . . . . .
C36 C 0.1367(3) 0.2712(4) 0.67392(11) 0.0203(9) Uani 1 1 d . . . . .
C37 C 0.0586(3) 0.1727(4) 0.69270(10) 0.0171(8) Uani 1 1 d . . . . .
C38 C -0.0650(3) 0.1817(4) 0.68811(11) 0.0194(8) Uani 1 1 d . . . . .
H38 H -0.0982 0.2520 0.6724 0.023 Uiso 1 1 calc R . . . .
C39 C -0.1395(3) 0.0877(4) 0.70663(12) 0.0267(10) Uani 1 1 d . . . . .
H39 H -0.2219 0.0947 0.7030 0.032 Uiso 1 1 calc R . . . .
C40 C -0.0917(3) -0.0170(4) 0.73061(12) 0.0288(10) Uani 1 1 d . . . . .
H40 H -0.1415 -0.0794 0.7435 0.035 Uiso 1 1 calc R . . . .
C41 C 0.0309(4) -0.0268(4) 0.73505(12) 0.0275(10) Uani 1 1 d . . . . .
H41 H 0.0640 -0.0973 0.7507 0.033 Uiso 1 1 calc R . . . .
C42 C 0.1053(3) 0.0668(4) 0.71642(11) 0.0233(9) Uani 1 1 d . . . . .
H42 H 0.1877 0.0588 0.7198 0.028 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 C1 2.835(3) . ?
Th1 C2 2.810(3) . ?
Th1 C3 2.817(3) . ?
Th1 C4 2.743(3) . ?
Th1 C5 2.764(3) . ?
Th1 C14 2.835(3) . ?
Th1 C15 2.802(3) . ?
Th1 C16 2.802(3) . ?
Th1 C17 2.753(3) . ?
Th1 C18 2.779(3) . ?
Th1 C27 2.461(4) . ?
Th1 C35 2.462(4) . ?
C1 C2 1.416(5) . ?
C1 C5 1.416(4) . ?
C1 C6 1.523(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(5) . ?
C3 C4 1.413(5) . ?
C3 C10 1.514(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.414(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.522(5) . ?
C6 C8 1.548(5) . ?
C6 C9 1.514(5) . ?
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 1.545(5) . ?
C10 C12 1.529(5) . ?
C10 C13 1.527(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 1.414(5) . ?
C14 C18 1.410(5) . ?
C14 C19 1.514(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.405(5) . ?
C16 C17 1.418(5) . ?
C16 C23 1.522(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.423(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.533(5) . ?
C19 C21 1.536(5) . ?
C19 C22 1.536(4) . ?
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(5) . ?
C23 C25 1.520(5) . ?
C23 C26 1.535(5) . ?
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 1.197(5) . ?
C28 C29 1.443(5) . ?
C29 C30 1.391(5) . ?
C29 C34 1.392(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.397(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.360(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.216(5) . ?
C36 C37 1.441(5) . ?
C37 C38 1.391(5) . ?
C37 C42 1.388(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.389(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.379(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.382(5) . ?
C42 H42 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 Th1 C1 29.05(9) . . ?
C2 Th1 C3 29.09(9) . . ?
C2 Th1 C14 152.23(10) . . ?
C3 Th1 C1 48.55(10) . . ?
C3 Th1 C14 137.39(10) . . ?
C4 Th1 C1 48.59(10) . . ?
C4 Th1 C2 47.91(10) . . ?
C4 Th1 C3 29.40(9) . . ?
C4 Th1 C5 29.76(10) . . ?
C4 Th1 C14 139.17(10) . . ?
C4 Th1 C15 121.69(10) . . ?
C4 Th1 C16 94.16(10) . . ?
C4 Th1 C17 91.29(10) . . ?
C4 Th1 C18 116.89(10) . . ?
C5 Th1 C1 29.26(9) . . ?
C5 Th1 C2 47.89(10) . . ?
C5 Th1 C3 48.72(10) . . ?
C5 Th1 C14 156.27(10) . . ?
C5 Th1 C15 127.80(10) . . ?
C5 Th1 C16 108.84(10) . . ?
C5 Th1 C18 145.49(11) . . ?
C14 Th1 C1 172.24(10) . . ?
C15 Th1 C1 153.13(10) . . ?
C15 Th1 C2 167.87(10) . . ?
C15 Th1 C3 138.80(10) . . ?
C15 Th1 C14 29.05(9) . . ?
C16 Th1 C1 138.05(10) . . ?
C16 Th1 C2 138.91(10) . . ?
C16 Th1 C3 110.13(10) . . ?
C16 Th1 C14 48.47(10) . . ?
C16 Th1 C15 29.05(10) . . ?
C17 Th1 C1 139.24(10) . . ?
C17 Th1 C2 121.28(10) . . ?
C17 Th1 C3 93.84(10) . . ?
C17 Th1 C5 117.00(11) . . ?
C17 Th1 C14 48.41(10) . . ?
C17 Th1 C15 47.95(10) . . ?
C17 Th1 C16 29.56(10) . . ?
C17 Th1 C18 29.81(10) . . ?
C18 Th1 C1 155.64(11) . . ?
C18 Th1 C2 127.05(10) . . ?
C18 Th1 C3 108.37(10) . . ?
C18 Th1 C14 29.07(10) . . ?
C18 Th1 C15 47.92(10) . . ?
C18 Th1 C16 48.88(10) . . ?
C27 Th1 C1 89.84(11) . . ?
C27 Th1 C2 74.88(11) . . ?
C27 Th1 C3 92.62(11) . . ?
C27 Th1 C4 120.77(11) . . ?
C27 Th1 C5 118.68(11) . . ?
C27 Th1 C14 85.04(11) . . ?
C27 Th1 C15 112.64(11) . . ?
C27 Th1 C16 130.69(11) . . ?
C27 Th1 C17 109.80(11) . . ?
C27 Th1 C18 82.95(11) . . ?
C27 Th1 C35 107.52(12) . . ?
C35 Th1 C1 85.06(11) . . ?
C35 Th1 C2 113.14(11) . . ?
C35 Th1 C3 129.72(11) . . ?
C35 Th1 C4 107.90(11) . . ?
C35 Th1 C5 81.66(11) . . ?
C35 Th1 C14 90.91(11) . . ?
C35 Th1 C15 74.51(11) . . ?
C35 Th1 C16 90.98(11) . . ?
C35 Th1 C17 119.67(11) . . ?
C35 Th1 C18 119.30(11) . . ?
C2 C1 Th1 74.47(18) . . ?
C2 C1 C5 106.0(3) . . ?
C2 C1 C6 125.8(3) . . ?
C5 C1 Th1 72.58(18) . . ?
C5 C1 C6 127.9(3) . . ?
C6 C1 Th1 122.4(2) . . ?
Th1 C2 H2 114.9 . . ?
C1 C2 Th1 76.49(18) . . ?
C1 C2 H2 124.8 . . ?
C3 C2 Th1 75.74(19) . . ?
C3 C2 C1 110.5(3) . . ?
C3 C2 H2 124.8 . . ?
C2 C3 Th1 75.18(19) . . ?
C2 C3 C10 125.5(3) . . ?
C4 C3 Th1 72.42(19) . . ?
C4 C3 C2 105.9(3) . . ?
C4 C3 C10 128.5(3) . . ?
C10 C3 Th1 120.6(2) . . ?
Th1 C4 H4 112.7 . . ?
C3 C4 Th1 78.2(2) . . ?
C3 C4 H4 125.5 . . ?
C3 C4 C5 109.0(3) . . ?
C5 C4 Th1 75.9(2) . . ?
C5 C4 H4 125.5 . . ?
Th1 C5 H5 114.0 . . ?
C1 C5 Th1 78.2(2) . . ?
C1 C5 H5 125.8 . . ?
C4 C5 Th1 74.31(19) . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 H5 125.8 . . ?
C1 C6 C8 107.8(3) . . ?
C7 C6 C1 110.7(3) . . ?
C7 C6 C8 107.9(3) . . ?
C9 C6 C1 112.2(3) . . ?
C9 C6 C7 109.0(3) . . ?
C9 C6 C8 109.1(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 C11 108.1(3) . . ?
C3 C10 C12 111.0(3) . . ?
C3 C10 C13 111.7(3) . . ?
C12 C10 C11 109.3(3) . . ?
C13 C10 C11 107.3(3) . . ?
C13 C10 C12 109.4(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 Th1 74.18(18) . . ?
C15 C14 C19 125.3(3) . . ?
C18 C14 Th1 73.27(19) . . ?
C18 C14 C15 106.7(3) . . ?
C18 C14 C19 127.7(3) . . ?
C19 C14 Th1 122.3(2) . . ?
Th1 C15 H15 114.8 . . ?
C14 C15 Th1 76.77(18) . . ?
C14 C15 H15 124.8 . . ?
C16 C15 Th1 75.46(18) . . ?
C16 C15 C14 110.3(3) . . ?
C16 C15 H15 124.8 . . ?
C15 C16 Th1 75.49(18) . . ?
C15 C16 C17 106.2(3) . . ?
C15 C16 C23 126.3(3) . . ?
C17 C16 Th1 73.32(18) . . ?
C17 C16 C23 127.3(3) . . ?
C23 C16 Th1 120.9(2) . . ?
Th1 C17 H17 113.4 . . ?
C16 C17 Th1 77.1(2) . . ?
C16 C17 H17 125.6 . . ?
C16 C17 C18 108.7(3) . . ?
C18 C17 Th1 76.12(19) . . ?
C18 C17 H17 125.6 . . ?
Th1 C18 H18 114.5 . . ?
C14 C18 Th1 77.7(2) . . ?
C14 C18 C17 108.0(3) . . ?
C14 C18 H18 126.0 . . ?
C17 C18 Th1 74.07(19) . . ?
C17 C18 H18 126.0 . . ?
C14 C19 C20 110.7(3) . . ?
C14 C19 C21 111.3(3) . . ?
C14 C19 C22 108.3(3) . . ?
C20 C19 C21 109.4(3) . . ?
C20 C19 C22 109.0(3) . . ?
C21 C19 C22 108.1(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 108.4(3) . . ?
C16 C23 C26 110.9(3) . . ?
C24 C23 C26 108.3(3) . . ?
C25 C23 C16 110.8(3) . . ?
C25 C23 C24 109.1(3) . . ?
C25 C23 C26 109.3(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 Th1 163.3(3) . . ?
C27 C28 C29 177.1(4) . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 C34 118.4(3) . . ?
C34 C29 C28 120.4(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(4) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.9(4) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.3(4) . . ?
C33 C34 H34 119.8 . . ?
C36 C35 Th1 168.3(3) . . ?
C35 C36 C37 179.6(5) . . ?
C38 C37 C36 121.3(3) . . ?
C42 C37 C36 120.6(3) . . ?
C42 C37 C38 118.1(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.9(4) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.7(4) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 119.5 . . ?
C41 C42 C37 121.0(3) . . ?
C41 C42 H42 119.5 . . ?

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 C1 C2 C3 68.9(2) . . . . ?
Th1 C1 C5 C4 -68.8(2) . . . . ?
Th1 C1 C6 C7 -89.2(3) . . . . ?
Th1 C1 C6 C8 152.9(2) . . . . ?
Th1 C1 C6 C9 32.9(4) . . . . ?
Th1 C2 C3 C4 66.4(2) . . . . ?
Th1 C2 C3 C10 -117.3(3) . . . . ?
Th1 C3 C4 C5 70.4(2) . . . . ?
Th1 C3 C10 C11 -155.9(2) . . . . ?
Th1 C3 C10 C12 -36.0(4) . . . . ?
Th1 C3 C10 C13 86.3(3) . . . . ?
Th1 C4 C5 C1 71.4(2) . . . . ?
Th1 C14 C15 C16 68.8(2) . . . . ?
Th1 C14 C18 C17 -68.5(2) . . . . ?
Th1 C14 C19 C20 36.6(4) . . . . ?
Th1 C14 C19 C21 -85.3(3) . . . . ?
Th1 C14 C19 C22 156.0(2) . . . . ?
Th1 C15 C16 C17 67.4(2) . . . . ?
Th1 C15 C16 C23 -117.9(3) . . . . ?
Th1 C16 C17 C18 70.3(2) . . . . ?
Th1 C16 C23 C24 -148.3(3) . . . . ?
Th1 C16 C23 C25 92.1(3) . . . . ?
Th1 C16 C23 C26 -29.4(4) . . . . ?
Th1 C17 C18 C14 70.9(2) . . . . ?
C1 C2 C3 Th1 -69.4(2) . . . . ?
C1 C2 C3 C4 -3.0(4) . . . . ?
C1 C2 C3 C10 173.3(3) . . . . ?
C2 C1 C5 Th1 67.5(2) . . . . ?
C2 C1 C5 C4 -1.3(4) . . . . ?
C2 C1 C6 C7 177.0(3) . . . . ?
C2 C1 C6 C8 59.2(4) . . . . ?
C2 C1 C6 C9 -60.9(4) . . . . ?
C2 C3 C4 Th1 -68.3(2) . . . . ?
C2 C3 C4 C5 2.1(4) . . . . ?
C2 C3 C10 C11 -62.6(4) . . . . ?
C2 C3 C10 C12 57.3(4) . . . . ?
C2 C3 C10 C13 179.6(3) . . . . ?
C3 C4 C5 Th1 -71.9(2) . . . . ?
C3 C4 C5 C1 -0.5(4) . . . . ?
C4 C3 C10 C11 112.8(4) . . . . ?
C4 C3 C10 C12 -127.3(4) . . . . ?
C4 C3 C10 C13 -5.0(5) . . . . ?
C5 C1 C2 Th1 -66.2(2) . . . . ?
C5 C1 C2 C3 2.7(4) . . . . ?
C5 C1 C6 C7 3.4(5) . . . . ?
C5 C1 C6 C8 -114.5(4) . . . . ?
C5 C1 C6 C9 125.4(4) . . . . ?
C6 C1 C2 Th1 119.0(3) . . . . ?
C6 C1 C2 C3 -172.1(3) . . . . ?
C6 C1 C5 Th1 -117.8(3) . . . . ?
C6 C1 C5 C4 173.4(3) . . . . ?
C10 C3 C4 Th1 115.5(3) . . . . ?
C10 C3 C4 C5 -174.0(3) . . . . ?
C14 C15 C16 Th1 -69.6(2) . . . . ?
C14 C15 C16 C17 -2.2(4) . . . . ?
C14 C15 C16 C23 172.5(3) . . . . ?
C15 C14 C18 Th1 67.2(2) . . . . ?
C15 C14 C18 C17 -1.3(4) . . . . ?
C15 C14 C19 C20 -56.4(4) . . . . ?
C15 C14 C19 C21 -178.3(3) . . . . ?
C15 C14 C19 C22 63.0(4) . . . . ?
C15 C16 C17 Th1 -68.9(2) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C15 C16 C23 C24 -53.9(5) . . . . ?
C15 C16 C23 C25 -173.5(3) . . . . ?
C15 C16 C23 C26 65.0(4) . . . . ?
C16 C17 C18 Th1 -71.0(2) . . . . ?
C16 C17 C18 C14 0.0(4) . . . . ?
C17 C16 C23 C24 119.7(4) . . . . ?
C17 C16 C23 C25 0.1(5) . . . . ?
C17 C16 C23 C26 -121.4(4) . . . . ?
C18 C14 C15 Th1 -66.6(2) . . . . ?
C18 C14 C15 C16 2.2(4) . . . . ?
C18 C14 C19 C20 129.9(4) . . . . ?
C18 C14 C19 C21 8.0(5) . . . . ?
C18 C14 C19 C22 -110.6(4) . . . . ?
C19 C14 C15 Th1 118.7(3) . . . . ?
C19 C14 C15 C16 -172.5(3) . . . . ?
C19 C14 C18 Th1 -118.2(3) . . . . ?
C19 C14 C18 C17 173.3(3) . . . . ?
C23 C16 C17 Th1 116.4(3) . . . . ?
C23 C16 C17 C18 -173.3(3) . . . . ?
C28 C29 C30 C31 178.0(4) . . . . ?
C28 C29 C34 C33 -178.5(4) . . . . ?
C29 C30 C31 C32 0.5(6) . . . . ?
C30 C29 C34 C33 -0.1(5) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C32 C33 C34 C29 0.4(6) . . . . ?
C34 C29 C30 C31 -0.4(6) . . . . ?
C36 C37 C38 C39 -179.2(4) . . . . ?
C36 C37 C42 C41 179.0(4) . . . . ?
C37 C38 C39 C40 0.7(6) . . . . ?
C38 C37 C42 C41 -0.2(6) . . . . ?
C38 C39 C40 C41 -1.1(6) . . . . ?
C39 C40 C41 C42 0.8(6) . . . . ?
C40 C41 C42 C37 -0.2(6) . . . . ?
C42 C37 C38 C39 -0.1(5) . . . . ?

_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 1.163
_oxdiff_exptl_absorpt_empirical_full_min 0.829
####################################################################### 
# 
# 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_compound6b
_database_code_depnum_ccdc_archive 'CCDC 1904624'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2018-10-16
_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         'C52 H79 P Si Th'
_chemical_formula_sum            'C52 H79 P Si Th'
_chemical_formula_weight         995.25
_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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.44450(10)
_cell_length_b                   16.9931(2)
_cell_length_c                   20.9732(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.3700(10)
_cell_angle_gamma                90
_cell_volume                     4939.32(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10642
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.9100
_cell_measurement_theta_min      4.0910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88563
_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    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.1
_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  0.0303
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.034
_diffrn_reflns_theta_min         3.404
_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 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  -2.00   1.00    2.56    --  -41.49 125.00 120.00   32
  2  ω   -116.00 -23.00   1.00    2.56    --  -41.49 -37.00  30.00   93
  3  ω    -17.00  19.00   1.00    2.56    --  -41.49  37.00 -30.00   36
  4  ω    -93.00 -57.00   1.00    2.56    --  -41.49 125.00 120.00   36
  5  ω     55.00  81.00   1.00    2.56    --   41.49 -99.00 -90.00   26
  6  ω      1.00  34.00   1.00    2.56    --   41.49 -99.00 -90.00   33
  7  ω     22.00  88.00   1.00    3.00    --  104.69 -94.00  60.00   66
  8  ω     32.00  95.00   1.00    3.00    --  104.69 -45.00 -60.00   63
  9  ω     32.00 106.00   1.00    3.00    --  104.69 -94.00 -30.00   74
 10  ω    103.00 174.00   1.00    3.00    --  104.69  45.00-120.00   71
 11  ω    110.00 163.00   1.00    3.00    --  104.69  77.00  90.00   53
 12  ω     57.00 126.00   1.00    3.00    --  104.69 -45.00  30.00   69
 13  ω    104.00 172.00   1.00    3.00    --  104.69  61.00   0.00   68
;
_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      0.0020119000
_diffrn_orient_matrix_UB_12      0.0856071000
_diffrn_orient_matrix_UB_13      0.0245884000
_diffrn_orient_matrix_UB_21      -0.0842482000
_diffrn_orient_matrix_UB_22      0.0206397000
_diffrn_orient_matrix_UB_23      -0.0612564000
_diffrn_orient_matrix_UB_31      -0.0724710000
_diffrn_orient_matrix_UB_32      -0.0215952000
_diffrn_orient_matrix_UB_33      0.0387864000
_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                8231
_reflns_number_total             9510
_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 1.171.39.46e (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         6.801
_refine_diff_density_min         -2.943
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         9510
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.053
_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)+(0.0689P)²+62.5112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1495
_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. Uiso/Uaniso restraints and constraints
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(P1) = Uanis(C42)
Uanis(C42) = Uanis(C43) = Uanis(C44) = Uanis(C45) = Uanis(C46) = Uanis(C47) =
Uanis(C48) = Uanis(C49) = Uanis(C50) = Uanis(C51) = Uanis(C52)
Uanis(Si1) = Uanis(C49)
3. Others
 Sof(C24')=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25')=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26')=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C33(H33), C36(H36), C39(H39)
4.b Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C50(H50A,H50B,H50C)
4.c 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), C45(H45), C46(H46), C47(H47), C48(H48)
4.d Fitted hexagon refined as free rotating group:
 C43(C44,C45,C46,C47,C48)
4.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), 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), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C24'(H24D,H24E,H24F), C25'(H25D,H25E,H25F), C26'(H26D,H26E,H26F)
;
_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
Th1 Th 0.63007(2) 0.29527(2) 0.32610(2) 0.01997(10) Uani 1 1 d . . . . .
P1 P 0.49789(17) 0.26287(16) 0.38780(13) 0.0400(3) Uani 1 1 d . . . . .
Si1 Si 0.48065(19) 0.13723(17) 0.18682(14) 0.0400(3) Uani 1 1 d . . . . .
C1 C 0.7623(5) 0.1728(5) 0.3868(4) 0.0275(17) Uani 1 1 d . . . . .
C2 C 0.7734(5) 0.1777(5) 0.3221(4) 0.0264(16) Uani 1 1 d . . . . .
H2 H 0.7538 0.1395 0.2893 0.032 Uiso 1 1 calc R . . . .
C3 C 0.8190(5) 0.2499(5) 0.3150(4) 0.0274(17) Uani 1 1 d . . . . .
C4 C 0.8317(6) 0.2906(5) 0.3748(5) 0.0319(19) Uani 1 1 d . . . . .
H4 H 0.8586 0.3405 0.3839 0.038 Uiso 1 1 calc R . . . .
C5 C 0.7972(5) 0.2443(5) 0.4193(4) 0.0285(17) Uani 1 1 d . . . . .
H5 H 0.7974 0.2582 0.4622 0.034 Uiso 1 1 calc R . . . .
C6 C 0.7377(6) 0.0980(5) 0.4189(5) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.7243(8) 0.1153(8) 0.4866(5) 0.054(3) Uani 1 1 d . . . . .
H7A H 0.7829 0.1369 0.5150 0.081 Uiso 1 1 calc GR . . . .
H7B H 0.7087 0.0675 0.5057 0.081 Uiso 1 1 calc GR . . . .
H7C H 0.6729 0.1526 0.4820 0.081 Uiso 1 1 calc GR . . . .
C8 C 0.6465(8) 0.0590(6) 0.3744(7) 0.054(3) Uani 1 1 d . . . . .
H8A H 0.5917 0.0922 0.3718 0.081 Uiso 1 1 calc GR . . . .
H8B H 0.6369 0.0090 0.3929 0.081 Uiso 1 1 calc GR . . . .
H8C H 0.6537 0.0514 0.3307 0.081 Uiso 1 1 calc GR . . . .
C9 C 0.8229(8) 0.0410(7) 0.4271(7) 0.059(3) Uani 1 1 d . . . . .
H9A H 0.8349 0.0330 0.3849 0.089 Uiso 1 1 calc GR . . . .
H9B H 0.8077 -0.0084 0.4439 0.089 Uiso 1 1 calc GR . . . .
H9C H 0.8794 0.0629 0.4578 0.089 Uiso 1 1 calc GR . . . .
C10 C 0.8626(7) 0.2682(7) 0.2582(5) 0.043(2) Uani 1 1 d . . . . .
C11 C 0.9020(8) 0.3525(8) 0.2631(7) 0.064(4) Uani 1 1 d . . . . .
H11A H 0.8499 0.3892 0.2588 0.097 Uiso 1 1 calc GR . . . .
H11B H 0.9318 0.3614 0.2282 0.097 Uiso 1 1 calc GR . . . .
H11C H 0.9488 0.3598 0.3054 0.097 Uiso 1 1 calc GR . . . .
C12 C 0.9494(8) 0.2108(8) 0.2653(6) 0.055(3) Uani 1 1 d . . . . .
H12A H 0.9952 0.2180 0.3080 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.9798 0.2217 0.2310 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.9265 0.1575 0.2612 0.083 Uiso 1 1 calc GR . . . .
C13 C 0.7909(8) 0.2542(9) 0.1908(5) 0.058(3) Uani 1 1 d . . . . .
H13A H 0.7690 0.2006 0.1879 0.087 Uiso 1 1 calc GR . . . .
H13B H 0.8215 0.2642 0.1565 0.087 Uiso 1 1 calc GR . . . .
H13C H 0.7368 0.2889 0.1854 0.087 Uiso 1 1 calc GR . . . .
C14 C 0.5524(6) 0.4205(5) 0.2364(5) 0.035(2) Uani 1 1 d . . . . .
C15 C 0.5366(6) 0.4435(5) 0.2980(5) 0.036(2) Uani 1 1 d . . . . .
H15 H 0.4767 0.4464 0.3063 0.043 Uiso 1 1 calc R . . . .
C16 C 0.6266(6) 0.4613(5) 0.3445(5) 0.0334(19) Uani 1 1 d . . . . .
C17 C 0.6974(6) 0.4478(5) 0.3112(5) 0.036(2) Uani 1 1 d . . . . .
H17 H 0.7635 0.4551 0.3292 0.043 Uiso 1 1 calc R . . . .
C18 C 0.6516(6) 0.4214(5) 0.2460(5) 0.036(2) Uani 1 1 d . . . . .
H18 H 0.6829 0.4070 0.2146 0.043 Uiso 1 1 calc R . . . .
C19 C 0.4759(7) 0.4106(7) 0.1702(5) 0.045(3) Uani 1 1 d . . . . .
C20 C 0.4561(8) 0.4911(8) 0.1361(7) 0.073(4) Uani 1 1 d . . . . .
H20A H 0.4078 0.4857 0.0942 0.109 Uiso 1 1 calc R . . . .
H20B H 0.4336 0.5270 0.1638 0.109 Uiso 1 1 calc R . . . .
H20C H 0.5145 0.5111 0.1289 0.109 Uiso 1 1 calc R . . . .
C21 C 0.3802(6) 0.3791(6) 0.1797(5) 0.039(2) Uani 1 1 d . . . . .
H21A H 0.3906 0.3277 0.1994 0.058 Uiso 1 1 calc GR . . . .
H21B H 0.3326 0.3760 0.1373 0.058 Uiso 1 1 calc GR . . . .
H21C H 0.3580 0.4140 0.2082 0.058 Uiso 1 1 calc GR . . . .
C22 C 0.5114(8) 0.3541(9) 0.1249(5) 0.060(3) Uani 1 1 d . . . . .
H22A H 0.5710 0.3733 0.1191 0.089 Uiso 1 1 calc GR . . . .
H22B H 0.4640 0.3508 0.0824 0.089 Uiso 1 1 calc GR . . . .
H22C H 0.5215 0.3028 0.1449 0.089 Uiso 1 1 calc GR . . . .
C23 C 0.6432(7) 0.4962(6) 0.4137(6) 0.043(2) Uani 1 1 d . . . . .
C24 C 0.5729(15) 0.5687(10) 0.4068(11) 0.055(5) Uani 0.585(16) 1 d . . P A 1
H24A H 0.5876 0.6069 0.3773 0.082 Uiso 0.585(16) 1 calc GR . P A 1
H24B H 0.5809 0.5921 0.4497 0.082 Uiso 0.585(16) 1 calc GR . P A 1
H24C H 0.5074 0.5512 0.3892 0.082 Uiso 0.585(16) 1 calc GR . P A 1
C25 C 0.6204(13) 0.4378(10) 0.4620(9) 0.046(5) Uani 0.585(16) 1 d . . P A 1
H25A H 0.5560 0.4180 0.4439 0.069 Uiso 0.585(16) 1 calc GR . P A 1
H25B H 0.6253 0.4635 0.5036 0.069 Uiso 0.585(16) 1 calc GR . P A 1
H25C H 0.6654 0.3949 0.4690 0.069 Uiso 0.585(16) 1 calc GR . P A 1
C26 C 0.7458(14) 0.5237(14) 0.4411(12) 0.063(7) Uani 0.585(16) 1 d . . P A 1
H26A H 0.7877 0.4789 0.4527 0.095 Uiso 0.585(16) 1 calc GR . P A 1
H26B H 0.7512 0.5553 0.4799 0.095 Uiso 0.585(16) 1 calc GR . P A 1
H26C H 0.7640 0.5544 0.4081 0.095 Uiso 0.585(16) 1 calc GR . P A 1
C27 C 0.3935(5) 0.2609(5) 0.4222(4) 0.0253(16) Uani 1 1 d . . . . .
C28 C 0.3060(6) 0.2981(5) 0.3896(4) 0.0280(17) Uani 1 1 d . . . . .
C29 C 0.2279(6) 0.2896(5) 0.4159(5) 0.0332(19) Uani 1 1 d . . . . .
H29 H 0.1693 0.3125 0.3935 0.040 Uiso 1 1 calc R . . . .
C30 C 0.2341(6) 0.2487(5) 0.4739(4) 0.0319(19) Uani 1 1 d . . . . .
C31 C 0.3223(7) 0.2167(6) 0.5064(5) 0.037(2) Uani 1 1 d . . . . .
H31 H 0.3286 0.1906 0.5464 0.045 Uiso 1 1 calc R . . . .
C32 C 0.4027(6) 0.2217(5) 0.4823(4) 0.0320(19) Uani 1 1 d . . . . .
C33 C 0.2944(6) 0.3525(6) 0.3308(5) 0.035(2) Uani 1 1 d . . . . .
H33 H 0.3444 0.3395 0.3092 0.042 Uiso 1 1 calc R . . . .
C34 C 0.3103(7) 0.4366(6) 0.3561(5) 0.044(2) Uani 1 1 d . . . . .
H34A H 0.2612 0.4507 0.3768 0.066 Uiso 1 1 calc GR . . . .
H34B H 0.3072 0.4715 0.3195 0.066 Uiso 1 1 calc GR . . . .
H34C H 0.3726 0.4409 0.3879 0.066 Uiso 1 1 calc GR . . . .
C35 C 0.1951(8) 0.3471(8) 0.2781(6) 0.055(3) Uani 1 1 d . . . . .
H35A H 0.1808 0.2931 0.2659 0.083 Uiso 1 1 calc GR . . . .
H35B H 0.1966 0.3769 0.2396 0.083 Uiso 1 1 calc GR . . . .
H35C H 0.1462 0.3680 0.2963 0.083 Uiso 1 1 calc GR . . . .
C36 C 0.1469(6) 0.2352(8) 0.4993(5) 0.047(3) Uani 1 1 d . . . . .
H36 H 0.1698 0.2248 0.5472 0.057 Uiso 1 1 calc R . . . .
C37 C 0.0787(8) 0.3053(8) 0.4885(7) 0.072(4) Uani 1 1 d . . . . .
H37A H 0.1138 0.3514 0.5078 0.108 Uiso 1 1 calc GR . . . .
H37B H 0.0283 0.2951 0.5091 0.108 Uiso 1 1 calc GR . . . .
H37C H 0.0508 0.3134 0.4417 0.108 Uiso 1 1 calc GR . . . .
C38 C 0.0913(8) 0.1630(8) 0.4655(5) 0.055(3) Uani 1 1 d . . . . .
H38A H 0.0725 0.1704 0.4182 0.082 Uiso 1 1 calc GR . . . .
H38B H 0.0348 0.1559 0.4804 0.082 Uiso 1 1 calc GR . . . .
H38C H 0.1317 0.1173 0.4766 0.082 Uiso 1 1 calc GR . . . .
C39 C 0.4979(7) 0.1853(7) 0.5216(6) 0.052(3) Uani 1 1 d . . . . .
H39 H 0.5315 0.1689 0.4892 0.062 Uiso 1 1 calc R . . . .
C40 C 0.4879(10) 0.1117(10) 0.5614(8) 0.097(6) Uani 1 1 d . . . . .
H40A H 0.4634 0.1264 0.5977 0.146 Uiso 1 1 calc GR . . . .
H40B H 0.5499 0.0872 0.5783 0.146 Uiso 1 1 calc GR . . . .
H40C H 0.4442 0.0754 0.5330 0.146 Uiso 1 1 calc GR . . . .
C41 C 0.5610(8) 0.2465(10) 0.5657(6) 0.071(4) Uani 1 1 d . . . . .
H41A H 0.5658 0.2919 0.5397 0.107 Uiso 1 1 calc GR . . . .
H41B H 0.6241 0.2250 0.5851 0.107 Uiso 1 1 calc GR . . . .
H41C H 0.5329 0.2613 0.6004 0.107 Uiso 1 1 calc GR . . . .
C42 C 0.4642(7) 0.2060(6) 0.3053(5) 0.0400(3) Uani 1 1 d . . . . .
C43 C 0.3704(3) 0.1646(4) 0.2954(3) 0.0400(3) Uani 1 1 d . U . . .
C44 C 0.2916(4) 0.1836(3) 0.2421(3) 0.0400(3) Uani 1 1 d G U . . .
H44 H 0.2970 0.2228 0.2124 0.048 Uiso 1 1 calc R . . . .
C45 C 0.2046(3) 0.1439(4) 0.2331(3) 0.0400(3) Uani 1 1 d G U . . .
H45 H 0.1519 0.1567 0.1975 0.048 Uiso 1 1 calc R . . . .
C46 C 0.1966(3) 0.0853(4) 0.2775(3) 0.0400(3) Uani 1 1 d G U . . .
H46 H 0.1384 0.0588 0.2715 0.048 Uiso 1 1 calc R . . . .
C47 C 0.2754(4) 0.0663(3) 0.3307(3) 0.0400(3) Uani 1 1 d G U . . .
H47 H 0.2700 0.0270 0.3604 0.048 Uiso 1 1 calc R . . . .
C48 C 0.3623(3) 0.1059(4) 0.3397(3) 0.0400(3) Uani 1 1 d G U . . .
H48 H 0.4150 0.0932 0.3753 0.048 Uiso 1 1 calc R . . . .
C49 C 0.5126(7) 0.2063(6) 0.2589(5) 0.0400(3) Uani 1 1 d . . . . .
C50 C 0.4426(7) 0.0365(6) 0.2087(5) 0.0400(3) Uani 1 1 d . . . . .
H50A H 0.3868 0.0416 0.2246 0.060 Uiso 1 1 calc R . . . .
H50B H 0.4275 0.0036 0.1700 0.060 Uiso 1 1 calc R . . . .
H50C H 0.4944 0.0133 0.2427 0.060 Uiso 1 1 calc R . . . .
C51 C 0.3836(7) 0.1675(6) 0.1115(5) 0.0400(3) Uani 1 1 d . . . . .
H51A H 0.3274 0.1830 0.1242 0.060 Uiso 1 1 calc GR . . . .
H51B H 0.3676 0.1241 0.0811 0.060 Uiso 1 1 calc GR . . . .
H51C H 0.4057 0.2109 0.0904 0.060 Uiso 1 1 calc GR . . . .
C52 C 0.5872(7) 0.1168(6) 0.1576(5) 0.0400(3) Uani 1 1 d . . . . .
H52A H 0.6051 0.1637 0.1384 0.060 Uiso 1 1 calc GR . . . .
H52B H 0.5722 0.0759 0.1248 0.060 Uiso 1 1 calc GR . . . .
H52C H 0.6398 0.1004 0.1945 0.060 Uiso 1 1 calc GR . . . .
C24' C 0.5581(17) 0.4964(15) 0.4379(13) 0.044(6) Uani 0.415(16) 1 d . . P A 2
H24D H 0.5078 0.5264 0.4081 0.066 Uiso 0.415(16) 1 calc GR . P A 2
H24E H 0.5739 0.5195 0.4814 0.066 Uiso 0.415(16) 1 calc GR . P A 2
H24F H 0.5364 0.4433 0.4401 0.066 Uiso 0.415(16) 1 calc GR . P A 2
C25' C 0.7265(19) 0.4486(17) 0.4639(14) 0.056(8) Uani 0.415(16) 1 d . . P A 2
H25D H 0.7073 0.3947 0.4650 0.083 Uiso 0.415(16) 1 calc GR . P A 2
H25E H 0.7389 0.4711 0.5075 0.083 Uiso 0.415(16) 1 calc GR . P A 2
H25F H 0.7841 0.4511 0.4496 0.083 Uiso 0.415(16) 1 calc GR . P A 2
C26' C 0.680(2) 0.5829(17) 0.410(2) 0.070(10) Uani 0.415(16) 1 d . . P A 2
H26D H 0.7342 0.5823 0.3920 0.104 Uiso 0.415(16) 1 calc GR . P A 2
H26E H 0.6991 0.6053 0.4538 0.104 Uiso 0.415(16) 1 calc GR . P A 2
H26F H 0.6291 0.6140 0.3819 0.104 Uiso 0.415(16) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 P1 2.649(2) . ?
Th1 C1 2.869(8) . ?
Th1 C2 2.895(8) . ?
Th1 C4 2.802(8) . ?
Th1 C5 2.782(8) . ?
Th1 C14 2.852(8) . ?
Th1 C15 2.840(9) . ?
Th1 C16 2.849(9) . ?
Th1 C17 2.816(9) . ?
Th1 C18 2.794(9) . ?
Th1 C42 2.764(10) . ?
Th1 C49 2.409(10) . ?
P1 C27 1.845(7) . ?
P1 C42 1.920(10) . ?
Si1 C49 1.867(10) . ?
Si1 C50 1.893(10) . ?
Si1 C51 1.865(10) . ?
Si1 C52 1.842(9) . ?
C1 C2 1.411(11) . ?
C1 C5 1.414(13) . ?
C1 C6 1.527(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.421(12) . ?
C3 C4 1.399(12) . ?
C3 C10 1.528(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.414(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.514(14) . ?
C6 C8 1.534(14) . ?
C6 C9 1.537(12) . ?
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 1.535(17) . ?
C10 C12 1.562(13) . ?
C10 C13 1.517(15) . ?
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 1.428(14) . ?
C14 C18 1.390(12) . ?
C14 C19 1.521(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.421(13) . ?
C16 C17 1.410(12) . ?
C16 C23 1.523(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.414(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.533(14) . ?
C19 C21 1.546(12) . ?
C19 C22 1.538(17) . ?
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 1.58(2) . ?
C23 C25 1.52(2) . ?
C23 C26 1.51(2) . ?
C23 C24' 1.46(3) . ?
C23 C25' 1.58(3) . ?
C23 C26' 1.58(3) . ?
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 1.406(12) . ?
C27 C32 1.399(12) . ?
C28 C29 1.396(11) . ?
C28 C33 1.512(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(13) . ?
C30 C31 1.377(13) . ?
C30 C36 1.517(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.393(11) . ?
C32 C39 1.523(13) . ?
C33 H33 0.9800 . ?
C33 C34 1.520(14) . ?
C33 C35 1.547(13) . ?
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 1.521(18) . ?
C36 C38 1.528(15) . ?
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 1.532(16) . ?
C39 C41 1.514(19) . ?
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 1.489(10) . ?
C42 C49 1.349(14) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 H44 0.9300 . ?
C44 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C47 1.3900 . ?
C47 H47 0.9300 . ?
C47 C48 1.3900 . ?
C48 H48 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 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
P1 Th1 C1 96.54(17) . . ?
P1 Th1 C2 119.35(18) . . ?
P1 Th1 C4 129.4(2) . . ?
P1 Th1 C5 101.21(18) . . ?
P1 Th1 C14 105.87(18) . . ?
P1 Th1 C15 85.40(18) . . ?
P1 Th1 C16 95.57(18) . . ?
P1 Th1 C17 124.38(19) . . ?
P1 Th1 C18 132.1(2) . . ?
P1 Th1 C42 41.5(2) . . ?
C1 Th1 C2 28.3(2) . . ?
C4 Th1 C1 47.5(2) . . ?
C4 Th1 C2 46.6(2) . . ?
C4 Th1 C14 115.9(2) . . ?
C4 Th1 C15 119.0(3) . . ?
C4 Th1 C16 92.0(3) . . ?
C4 Th1 C17 73.2(3) . . ?
C5 Th1 C1 28.9(3) . . ?
C5 Th1 C2 47.1(2) . . ?
C5 Th1 C4 29.3(2) . . ?
C5 Th1 C14 142.9(3) . . ?
C5 Th1 C15 133.6(3) . . ?
C5 Th1 C16 105.0(3) . . ?
C5 Th1 C17 96.1(3) . . ?
C5 Th1 C18 116.1(3) . . ?
C14 Th1 C1 157.3(2) . . ?
C14 Th1 C2 130.4(2) . . ?
C15 Th1 C1 162.5(3) . . ?
C15 Th1 C2 155.2(2) . . ?
C15 Th1 C14 29.0(3) . . ?
C15 Th1 C16 28.9(3) . . ?
C16 Th1 C1 133.9(3) . . ?
C16 Th1 C2 136.6(2) . . ?
C16 Th1 C14 48.1(3) . . ?
C17 Th1 C1 120.6(3) . . ?
C17 Th1 C2 111.1(2) . . ?
C17 Th1 C14 47.5(3) . . ?
C17 Th1 C15 47.1(3) . . ?
C17 Th1 C16 28.8(2) . . ?
C18 Th1 C1 130.5(2) . . ?
C18 Th1 C2 108.1(3) . . ?
C18 Th1 C4 87.7(3) . . ?
C18 Th1 C14 28.5(2) . . ?
C18 Th1 C15 47.3(3) . . ?
C18 Th1 C16 48.0(3) . . ?
C18 Th1 C17 29.2(3) . . ?
C42 Th1 C1 96.4(3) . . ?
C42 Th1 C2 102.2(3) . . ?
C42 Th1 C4 143.8(3) . . ?
C42 Th1 C5 118.8(3) . . ?
C42 Th1 C14 98.2(3) . . ?
C42 Th1 C15 96.5(3) . . ?
C42 Th1 C16 121.1(3) . . ?
C42 Th1 C17 143.0(3) . . ?
C42 Th1 C18 124.4(3) . . ?
C49 Th1 P1 70.7(2) . . ?
C49 Th1 C1 94.3(3) . . ?
C49 Th1 C2 86.7(3) . . ?
C49 Th1 C4 133.2(3) . . ?
C49 Th1 C5 123.0(3) . . ?
C49 Th1 C14 90.0(3) . . ?
C49 Th1 C15 102.7(3) . . ?
C49 Th1 C16 131.6(3) . . ?
C49 Th1 C17 136.1(3) . . ?
C49 Th1 C18 108.0(3) . . ?
C49 Th1 C42 29.2(3) . . ?
C27 P1 Th1 167.2(3) . . ?
C27 P1 C42 108.4(4) . . ?
C42 P1 Th1 72.5(3) . . ?
C49 Si1 C50 113.2(5) . . ?
C51 Si1 C49 117.9(5) . . ?
C51 Si1 C50 104.7(5) . . ?
C52 Si1 C49 110.4(4) . . ?
C52 Si1 C50 103.7(4) . . ?
C52 Si1 C51 105.6(4) . . ?
C2 C1 Th1 76.9(5) . . ?
C2 C1 C5 106.9(7) . . ?
C2 C1 C6 125.2(8) . . ?
C5 C1 Th1 72.1(5) . . ?
C5 C1 C6 126.7(8) . . ?
C6 C1 Th1 126.2(5) . . ?
Th1 C2 H2 115.6 . . ?
C1 C2 Th1 74.8(5) . . ?
C1 C2 H2 125.3 . . ?
C1 C2 C3 109.5(7) . . ?
C3 C2 Th1 76.3(5) . . ?
C3 C2 H2 125.3 . . ?
C2 C3 Th1 75.3(4) . . ?
C2 C3 C10 124.2(8) . . ?
C4 C3 Th1 71.7(4) . . ?
C4 C3 C2 106.3(7) . . ?
C4 C3 C10 128.3(8) . . ?
C10 C3 Th1 127.6(5) . . ?
Th1 C4 H4 112.4 . . ?
C3 C4 Th1 80.1(5) . . ?
C3 C4 H4 125.2 . . ?
C3 C4 C5 109.5(8) . . ?
C5 C4 Th1 74.5(4) . . ?
C5 C4 H4 125.2 . . ?
Th1 C5 H5 111.5 . . ?
C1 C5 Th1 78.9(5) . . ?
C1 C5 C4 107.7(7) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 Th1 76.1(5) . . ?
C4 C5 H5 126.1 . . ?
C1 C6 C8 110.9(8) . . ?
C1 C6 C9 107.2(7) . . ?
C7 C6 C1 111.0(9) . . ?
C7 C6 C8 109.9(8) . . ?
C7 C6 C9 109.1(9) . . ?
C8 C6 C9 108.6(9) . . ?
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 111.3(9) . . ?
C3 C10 C12 107.2(8) . . ?
C11 C10 C12 107.7(9) . . ?
C13 C10 C3 111.8(8) . . ?
C13 C10 C11 110.6(10) . . ?
C13 C10 C12 108.0(9) . . ?
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 75.0(5) . . ?
C15 C14 C19 126.5(8) . . ?
C18 C14 Th1 73.5(5) . . ?
C18 C14 C15 106.7(9) . . ?
C18 C14 C19 126.0(9) . . ?
C19 C14 Th1 124.8(6) . . ?
Th1 C15 H15 114.9 . . ?
C14 C15 Th1 75.9(5) . . ?
C14 C15 H15 125.4 . . ?
C16 C15 Th1 75.9(5) . . ?
C16 C15 C14 109.3(8) . . ?
C16 C15 H15 125.4 . . ?
C15 C16 Th1 75.2(5) . . ?
C15 C16 C23 127.2(8) . . ?
C17 C16 Th1 74.3(5) . . ?
C17 C16 C15 106.1(9) . . ?
C17 C16 C23 126.4(8) . . ?
C23 C16 Th1 120.7(6) . . ?
Th1 C17 H17 115.1 . . ?
C16 C17 Th1 76.9(5) . . ?
C16 C17 H17 125.6 . . ?
C16 C17 C18 108.9(8) . . ?
C18 C17 Th1 74.5(5) . . ?
C18 C17 H17 125.6 . . ?
Th1 C18 H18 112.5 . . ?
C14 C18 Th1 78.1(5) . . ?
C14 C18 C17 109.0(9) . . ?
C14 C18 H18 125.5 . . ?
C17 C18 Th1 76.3(5) . . ?
C17 C18 H18 125.5 . . ?
C14 C19 C20 108.7(9) . . ?
C14 C19 C21 111.5(8) . . ?
C14 C19 C22 110.4(8) . . ?
C20 C19 C21 108.3(8) . . ?
C20 C19 C22 108.6(10) . . ?
C22 C19 C21 109.2(9) . . ?
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 107.1(11) . . ?
C16 C23 C25' 108.7(12) . . ?
C16 C23 C26' 106.4(16) . . ?
C25 C23 C16 112.0(9) . . ?
C25 C23 C24 108.4(12) . . ?
C26 C23 C16 111.0(10) . . ?
C26 C23 C24 109.4(13) . . ?
C26 C23 C25 108.9(14) . . ?
C24' C23 C16 114.3(12) . . ?
C24' C23 C25' 109.2(17) . . ?
C24' C23 C26' 110.2(17) . . ?
C26' C23 C25' 107.9(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 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 121.6(6) . . ?
C32 C27 P1 118.8(6) . . ?
C32 C27 C28 119.7(7) . . ?
C27 C28 C33 123.3(7) . . ?
C29 C28 C27 118.6(8) . . ?
C29 C28 C33 117.9(8) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.7(8) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 C36 122.1(9) . . ?
C31 C30 C29 117.1(7) . . ?
C31 C30 C36 120.7(9) . . ?
C30 C31 H31 118.5 . . ?
C30 C31 C32 123.1(9) . . ?
C32 C31 H31 118.5 . . ?
C27 C32 C39 121.5(7) . . ?
C31 C32 C27 118.7(8) . . ?
C31 C32 C39 119.8(8) . . ?
C28 C33 H33 108.3 . . ?
C28 C33 C34 108.6(8) . . ?
C28 C33 C35 114.4(8) . . ?
C34 C33 H33 108.3 . . ?
C34 C33 C35 108.8(8) . . ?
C35 C33 H33 108.3 . . ?
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 108.2 . . ?
C30 C36 C37 113.3(10) . . ?
C30 C36 C38 109.7(8) . . ?
C37 C36 H36 108.2 . . ?
C37 C36 C38 109.0(9) . . ?
C38 C36 H36 108.2 . . ?
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 . . ?
C32 C39 H39 106.8 . . ?
C32 C39 C40 114.6(9) . . ?
C40 C39 H39 106.8 . . ?
C41 C39 C32 110.3(10) . . ?
C41 C39 H39 106.8 . . ?
C41 C39 C40 111.1(12) . . ?
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 . . ?
P1 C42 Th1 66.0(3) . . ?
C43 C42 Th1 174.8(6) . . ?
C43 C42 P1 110.7(6) . . ?
C49 C42 Th1 60.6(6) . . ?
C49 C42 P1 126.6(8) . . ?
C49 C42 C43 122.4(9) . . ?
C44 C43 C42 120.7(5) . . ?
C44 C43 C48 120.0 . . ?
C48 C43 C42 119.3(5) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
Si1 C49 Th1 147.3(5) . . ?
C42 C49 Th1 90.2(7) . . ?
C42 C49 Si1 121.5(8) . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C23 C24' H24D 109.5 . . ?
C23 C24' H24E 109.5 . . ?
C23 C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23 C25' H25D 109.5 . . ?
C23 C25' H25E 109.5 . . ?
C23 C25' H25F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C23 C26' H26D 109.5 . . ?
C23 C26' H26E 109.5 . . ?
C23 C26' H26F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 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 26.8(18) . . . . ?
Th1 P1 C27 C32 -152.8(10) . . . . ?
Th1 C1 C2 C3 69.1(6) . . . . ?
Th1 C1 C5 C4 -71.4(6) . . . . ?
Th1 C1 C6 C7 -76.0(9) . . . . ?
Th1 C1 C6 C8 46.5(11) . . . . ?
Th1 C1 C6 C9 165.0(7) . . . . ?
Th1 C2 C3 C4 65.5(5) . . . . ?
Th1 C2 C3 C10 -125.8(8) . . . . ?
Th1 C3 C4 C5 69.6(6) . . . . ?
Th1 C3 C10 C11 79.3(10) . . . . ?
Th1 C3 C10 C12 -163.1(7) . . . . ?
Th1 C3 C10 C13 -44.9(13) . . . . ?
Th1 C4 C5 C1 73.4(6) . . . . ?
Th1 C14 C15 C16 69.3(6) . . . . ?
Th1 C14 C18 C17 -70.8(6) . . . . ?
Th1 C14 C19 C20 -178.2(7) . . . . ?
Th1 C14 C19 C21 62.5(11) . . . . ?
Th1 C14 C19 C22 -59.1(10) . . . . ?
Th1 C15 C16 C17 68.4(6) . . . . ?
Th1 C15 C16 C23 -117.6(9) . . . . ?
Th1 C16 C17 C18 68.3(6) . . . . ?
Th1 C16 C23 C24 -141.9(9) . . . . ?
Th1 C16 C23 C25 -23.1(12) . . . . ?
Th1 C16 C23 C26 98.8(13) . . . . ?
Th1 C16 C23 C24' -81.7(14) . . . . ?
Th1 C16 C23 C25' 40.4(15) . . . . ?
Th1 C16 C23 C26' 156.4(13) . . . . ?
Th1 C17 C18 C14 72.0(6) . . . . ?
Th1 C42 C49 Si1 171.1(9) . . . . ?
P1 C27 C28 C29 175.6(7) . . . . ?
P1 C27 C28 C33 -9.8(12) . . . . ?
P1 C27 C32 C31 -176.7(7) . . . . ?
P1 C27 C32 C39 3.6(13) . . . . ?
P1 C42 C43 C44 117.3(5) . . . . ?
P1 C42 C43 C48 -63.2(7) . . . . ?
P1 C42 C49 Th1 0.2(9) . . . . ?
P1 C42 C49 Si1 171.3(6) . . . . ?
C1 C2 C3 Th1 -68.1(6) . . . . ?
C1 C2 C3 C4 -2.7(9) . . . . ?
C1 C2 C3 C10 166.0(7) . . . . ?
C2 C1 C5 Th1 69.7(5) . . . . ?
C2 C1 C5 C4 -1.7(9) . . . . ?
C2 C1 C6 C7 -175.9(8) . . . . ?
C2 C1 C6 C8 -53.4(11) . . . . ?
C2 C1 C6 C9 65.0(12) . . . . ?
C2 C3 C4 Th1 -68.0(5) . . . . ?
C2 C3 C4 C5 1.6(9) . . . . ?
C2 C3 C10 C11 177.3(8) . . . . ?
C2 C3 C10 C12 -65.2(11) . . . . ?
C2 C3 C10 C13 53.0(12) . . . . ?
C3 C4 C5 Th1 -73.3(6) . . . . ?
C3 C4 C5 C1 0.1(9) . . . . ?
C4 C3 C10 C11 -16.6(13) . . . . ?
C4 C3 C10 C12 100.9(11) . . . . ?
C4 C3 C10 C13 -140.9(10) . . . . ?
C5 C1 C2 Th1 -66.4(5) . . . . ?
C5 C1 C2 C3 2.7(9) . . . . ?
C5 C1 C6 C7 18.1(12) . . . . ?
C5 C1 C6 C8 140.6(9) . . . . ?
C5 C1 C6 C9 -100.9(11) . . . . ?
C6 C1 C2 Th1 125.3(8) . . . . ?
C6 C1 C2 C3 -165.5(7) . . . . ?
C6 C1 C5 Th1 -122.3(8) . . . . ?
C6 C1 C5 C4 166.3(7) . . . . ?
C10 C3 C4 Th1 123.9(8) . . . . ?
C10 C3 C4 C5 -166.5(8) . . . . ?
C14 C15 C16 Th1 -69.3(6) . . . . ?
C14 C15 C16 C17 -0.8(10) . . . . ?
C14 C15 C16 C23 173.1(8) . . . . ?
C15 C14 C18 Th1 68.2(6) . . . . ?
C15 C14 C18 C17 -2.5(10) . . . . ?
C15 C14 C19 C20 84.8(11) . . . . ?
C15 C14 C19 C21 -34.5(13) . . . . ?
C15 C14 C19 C22 -156.1(9) . . . . ?
C15 C16 C17 Th1 -69.1(6) . . . . ?
C15 C16 C17 C18 -0.7(10) . . . . ?
C15 C16 C23 C24 -47.4(13) . . . . ?
C15 C16 C23 C25 71.3(14) . . . . ?
C15 C16 C23 C26 -166.7(13) . . . . ?
C15 C16 C23 C24' 12.7(17) . . . . ?
C15 C16 C23 C25' 134.9(15) . . . . ?
C15 C16 C23 C26' -109.1(15) . . . . ?
C16 C17 C18 Th1 -69.9(6) . . . . ?
C16 C17 C18 C14 2.1(10) . . . . ?
C17 C16 C23 C24 125.4(11) . . . . ?
C17 C16 C23 C25 -115.9(12) . . . . ?
C17 C16 C23 C26 6.1(17) . . . . ?
C17 C16 C23 C24' -174.5(14) . . . . ?
C17 C16 C23 C25' -52.3(17) . . . . ?
C17 C16 C23 C26' 63.7(16) . . . . ?
C18 C14 C15 Th1 -67.2(6) . . . . ?
C18 C14 C15 C16 2.1(10) . . . . ?
C18 C14 C19 C20 -83.8(12) . . . . ?
C18 C14 C19 C21 156.9(9) . . . . ?
C18 C14 C19 C22 35.2(13) . . . . ?
C19 C14 C15 Th1 122.4(9) . . . . ?
C19 C14 C15 C16 -168.3(8) . . . . ?
C19 C14 C18 Th1 -121.3(9) . . . . ?
C19 C14 C18 C17 167.9(9) . . . . ?
C23 C16 C17 Th1 116.9(9) . . . . ?
C23 C16 C17 C18 -174.8(8) . . . . ?
C27 C28 C29 C30 2.4(13) . . . . ?
C27 C28 C33 C34 -93.7(10) . . . . ?
C27 C28 C33 C35 144.5(9) . . . . ?
C27 C32 C39 C40 -148.6(12) . . . . ?
C27 C32 C39 C41 85.0(12) . . . . ?
C28 C27 C32 C31 3.8(13) . . . . ?
C28 C27 C32 C39 -176.0(9) . . . . ?
C28 C29 C30 C31 1.1(13) . . . . ?
C28 C29 C30 C36 -175.7(9) . . . . ?
C29 C28 C33 C34 81.0(10) . . . . ?
C29 C28 C33 C35 -40.9(12) . . . . ?
C29 C30 C31 C32 -2.2(14) . . . . ?
C29 C30 C36 C37 -37.8(13) . . . . ?
C29 C30 C36 C38 84.3(12) . . . . ?
C30 C31 C32 C27 -0.2(15) . . . . ?
C30 C31 C32 C39 179.6(10) . . . . ?
C31 C30 C36 C37 145.6(10) . . . . ?
C31 C30 C36 C38 -92.3(11) . . . . ?
C31 C32 C39 C40 31.7(17) . . . . ?
C31 C32 C39 C41 -94.7(11) . . . . ?
C32 C27 C28 C29 -4.8(13) . . . . ?
C32 C27 C28 C33 169.8(8) . . . . ?
C33 C28 C29 C30 -172.5(8) . . . . ?
C36 C30 C31 C32 174.6(9) . . . . ?
C42 P1 C27 C28 -65.0(8) . . . . ?
C42 P1 C27 C32 115.4(7) . . . . ?
C42 C43 C44 C45 179.5(7) . . . . ?
C42 C43 C48 C47 -179.5(7) . . . . ?
C43 C42 C49 Th1 175.0(8) . . . . ?
C43 C42 C49 Si1 -13.8(14) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C49 C42 C43 C44 -58.3(11) . . . . ?
C49 C42 C43 C48 121.2(9) . . . . ?
C50 Si1 C49 Th1 126.9(9) . . . . ?
C50 Si1 C49 C42 -36.5(10) . . . . ?
C51 Si1 C49 Th1 -110.4(10) . . . . ?
C51 Si1 C49 C42 86.2(10) . . . . ?
C52 Si1 C49 Th1 11.1(11) . . . . ?
C52 Si1 C49 C42 -152.3(9) . . . . ?

_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 1.186
_oxdiff_exptl_absorpt_empirical_full_min 0.860
####################################################################### 
# 
# 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_compound15
_database_code_depnum_ccdc_archive 'CCDC 1904631'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2018-06-13
_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         'C35 H48 N Th, C15 H24 P'
_chemical_formula_sum            'C50 H72 N P Th'
_chemical_formula_weight         950.09
_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      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                   10.4557(3)
_cell_length_b                   13.3920(3)
_cell_length_c                   18.2665(3)
_cell_angle_alpha                103.604(2)
_cell_angle_beta                 101.978(2)
_cell_angle_gamma                106.920(2)
_cell_volume                     2271.18(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12211
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.0860
_cell_measurement_theta_min      4.5800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57122
_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            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             968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15968
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.154
_diffrn_reflns_theta_min         3.636
_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 0.998
_diffrn_measured_fraction_theta_max 0.971
_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  31.00   1.00    1.00    --  -41.49  77.00 120.00   76
  2  ω   -116.00 -20.00   1.00    1.00    --  -41.49 -37.00 -90.00   96
  3  ω   -112.00 -18.00   1.00    1.00    --  -41.49 -37.00   0.00   94
  4  ω      1.00  78.00   1.00    1.00    --   41.49 -99.00-120.00   77
  5  ω     50.00  82.00   1.00    1.00    --   41.49-125.00  90.00   32
  6  ω     38.00 131.00   1.00    1.00    --  107.19 -61.00 -30.00   93
  7  ω     34.00 131.00   1.00    1.00    --  107.19 -45.00-150.00   97
  8  ω     54.00 138.00   1.00    1.00    --  107.19 -77.00  90.00   84
  9  ω     65.00 131.00   1.00    1.00    --  107.19 -30.00  60.00   66
 10  ω     84.00 161.00   1.00    1.00    --  107.19  45.00 -60.00   77
 11  ω     93.00 121.00   1.00    1.00    --  107.19-125.00 -90.00   28
 12  ω    143.00 175.00   1.00    1.00    --  107.19 125.00   0.00   32
 13  ω     96.00 128.00   1.00    1.00    --  107.19 125.00-150.00   32
 14  ω     82.00 118.00   1.00    1.00    --  107.19-125.00  90.00   36
 15  ω    100.00 127.00   1.00    1.00    --  107.19 125.00   0.00   27
 16  ω     34.00  62.00   1.00    1.00    --  107.19-125.00 -90.00   28
 17  ω     51.00 157.00   1.00    1.00    --  107.19 -15.00 -90.00  106
 18  ω    104.00 146.00   1.00    1.00    --  107.19 125.00-120.00   42
 19  ω     59.00 101.00   1.00    1.00    --  107.19 -94.00 -60.00   42
;
_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      -0.1278735000
_diffrn_orient_matrix_UB_12      0.0032170000
_diffrn_orient_matrix_UB_13      0.0285347000
_diffrn_orient_matrix_UB_21      -0.0420880000
_diffrn_orient_matrix_UB_22      0.0562134000
_diffrn_orient_matrix_UB_23      -0.0607140000
_diffrn_orient_matrix_UB_31      -0.0888094000
_diffrn_orient_matrix_UB_32      -0.1135345000
_diffrn_orient_matrix_UB_33      -0.0612905000
_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                8654
_reflns_number_total             8825
_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 1.171.39.32a (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         5.802
_refine_diff_density_min         -2.579
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.019
_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)+(0.0483P)²+7.0292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0795
_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:
 C42(H42), C45(H45), C48(H48)
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),
 C31(H31), C32(H32), C34(H34), C35(H35), C38(H38), C40(H40)
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), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_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
C1 C 0.4805(4) 0.2515(3) 0.5223(2) 0.0141(8) Uani 1 1 d . . . . .
C2 C 0.6156(4) 0.3343(3) 0.5467(2) 0.0128(7) Uani 1 1 d . . . . .
H2 H 0.6329 0.4071 0.5483 0.015 Uiso 1 1 calc R . . . .
C3 C 0.7204(4) 0.2900(3) 0.5683(2) 0.0147(8) Uani 1 1 d . . . . .
C4 C 0.6487(4) 0.1784(3) 0.5599(2) 0.0143(8) Uani 1 1 d . . . . .
H4 H 0.6905 0.1288 0.5708 0.017 Uiso 1 1 calc R . . . .
C5 C 0.5029(4) 0.1549(3) 0.5322(2) 0.0164(8) Uani 1 1 d . . . . .
H5 H 0.4331 0.0875 0.5221 0.020 Uiso 1 1 calc R . . . .
C6 C 0.3470(4) 0.2595(3) 0.4758(2) 0.0164(8) Uani 1 1 d . . . . .
C7 C 0.2162(5) 0.1611(4) 0.4634(3) 0.0257(10) Uani 1 1 d . . . . .
H7A H 0.2284 0.0943 0.4386 0.039 Uiso 1 1 calc GR . . . .
H7B H 0.1364 0.1672 0.4303 0.039 Uiso 1 1 calc GR . . . .
H7C H 0.2017 0.1600 0.5134 0.039 Uiso 1 1 calc GR . . . .
C8 C 0.3645(5) 0.2612(4) 0.3945(3) 0.0236(9) Uani 1 1 d . . . . .
H8A H 0.4409 0.3264 0.4007 0.035 Uiso 1 1 calc GR . . . .
H8B H 0.2800 0.2610 0.3615 0.035 Uiso 1 1 calc GR . . . .
H8C H 0.3837 0.1974 0.3706 0.035 Uiso 1 1 calc GR . . . .
C9 C 0.3245(5) 0.3648(4) 0.5148(3) 0.0290(11) Uani 1 1 d . . . . .
H9A H 0.3108 0.3638 0.5650 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.2435 0.3692 0.4816 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.4052 0.4275 0.5222 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.8762(4) 0.3465(3) 0.5819(2) 0.0159(8) Uani 1 1 d . . . . .
C11 C 0.8970(5) 0.3513(4) 0.5019(3) 0.0216(9) Uani 1 1 d . . . . .
H11A H 0.8648 0.2780 0.4659 0.032 Uiso 1 1 calc GR . . . .
H11B H 0.9946 0.3871 0.5086 0.032 Uiso 1 1 calc GR . . . .
H11C H 0.8448 0.3919 0.4810 0.032 Uiso 1 1 calc GR . . . .
C12 C 0.9290(4) 0.4653(4) 0.6379(3) 0.0218(9) Uani 1 1 d . . . . .
H12A H 0.8742 0.5044 0.6172 0.033 Uiso 1 1 calc GR . . . .
H12B H 1.0254 0.5013 0.6422 0.033 Uiso 1 1 calc GR . . . .
H12C H 0.9202 0.4643 0.6890 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.9630(5) 0.2838(4) 0.6162(3) 0.0233(9) Uani 1 1 d . . . . .
H13A H 0.9510 0.2816 0.6665 0.035 Uiso 1 1 calc GR . . . .
H13B H 1.0601 0.3207 0.6224 0.035 Uiso 1 1 calc GR . . . .
H13C H 0.9319 0.2102 0.5809 0.035 Uiso 1 1 calc GR . . . .
C14 C 0.3618(4) 0.1291(3) 0.7133(2) 0.0148(8) Uani 1 1 d . . . . .
C15 C 0.4701(4) 0.1754(3) 0.7862(2) 0.0152(8) Uani 1 1 d . . . . .
H15 H 0.5229 0.1385 0.8078 0.018 Uiso 1 1 calc R . . . .
C16 C 0.4856(4) 0.2864(3) 0.8212(2) 0.0142(8) Uani 1 1 d . . . . .
C17 C 0.3885(4) 0.3104(3) 0.7683(2) 0.0154(8) Uani 1 1 d . . . . .
H17 H 0.3765 0.3779 0.7758 0.018 Uiso 1 1 calc R . . . .
C18 C 0.3121(4) 0.2147(3) 0.7019(2) 0.0158(8) Uani 1 1 d . . . . .
H18 H 0.2420 0.2089 0.6587 0.019 Uiso 1 1 calc R . . . .
C19 C 0.2968(4) 0.0068(3) 0.6683(2) 0.0155(8) Uani 1 1 d . . . . .
C20 C 0.2193(5) -0.0492(4) 0.7190(3) 0.0263(10) Uani 1 1 d . . . . .
H20A H 0.2844 -0.0354 0.7690 0.040 Uiso 1 1 calc GR . . . .
H20B H 0.1773 -0.1271 0.6925 0.040 Uiso 1 1 calc GR . . . .
H20C H 0.1477 -0.0202 0.7272 0.040 Uiso 1 1 calc GR . . . .
C21 C 0.1889(5) -0.0164(3) 0.5894(3) 0.0207(9) Uani 1 1 d . . . . .
H21A H 0.1213 0.0167 0.5985 0.031 Uiso 1 1 calc GR . . . .
H21B H 0.1425 -0.0944 0.5650 0.031 Uiso 1 1 calc GR . . . .
H21C H 0.2356 0.0140 0.5553 0.031 Uiso 1 1 calc GR . . . .
C22 C 0.4081(5) -0.0418(3) 0.6548(3) 0.0193(8) Uani 1 1 d . . . . .
H22A H 0.4625 -0.0034 0.6269 0.029 Uiso 1 1 calc GR . . . .
H22B H 0.3636 -0.1183 0.6243 0.029 Uiso 1 1 calc GR . . . .
H22C H 0.4683 -0.0345 0.7048 0.029 Uiso 1 1 calc GR . . . .
C23 C 0.5713(4) 0.3584(3) 0.9053(2) 0.0152(8) Uani 1 1 d . . . . .
C24 C 0.6738(5) 0.3101(4) 0.9428(3) 0.0220(9) Uani 1 1 d . . . . .
H24A H 0.6224 0.2396 0.9458 0.033 Uiso 1 1 calc GR . . . .
H24B H 0.7280 0.3587 0.9950 0.033 Uiso 1 1 calc GR . . . .
H24C H 0.7351 0.3016 0.9113 0.033 Uiso 1 1 calc GR . . . .
C25 C 0.6502(5) 0.4759(3) 0.9088(2) 0.0176(8) Uani 1 1 d . . . . .
H25A H 0.7145 0.4750 0.8782 0.026 Uiso 1 1 calc GR . . . .
H25B H 0.7011 0.5196 0.9626 0.026 Uiso 1 1 calc GR . . . .
H25C H 0.5847 0.5070 0.8878 0.026 Uiso 1 1 calc GR . . . .
C26 C 0.4657(5) 0.3602(3) 0.9530(3) 0.0209(9) Uani 1 1 d . . . . .
H26A H 0.4024 0.3930 0.9319 0.031 Uiso 1 1 calc GR . . . .
H26B H 0.5152 0.4023 1.0072 0.031 Uiso 1 1 calc GR . . . .
H26C H 0.4137 0.2863 0.9496 0.031 Uiso 1 1 calc GR . . . .
C27 C 0.7645(4) 0.2291(3) 0.7500(2) 0.0142(8) Uani 1 1 d . . . . .
C28 C 0.8466(4) 0.1682(3) 0.7782(2) 0.0156(8) Uani 1 1 d . . . . .
C29 C 0.8024(5) 0.0532(4) 0.7460(3) 0.0182(8) Uani 1 1 d . . . . .
H29 H 0.7210 0.0154 0.7040 0.022 Uiso 1 1 calc R . . . .
C30 C 0.8786(5) -0.0036(4) 0.7763(3) 0.0243(10) Uani 1 1 d . . . . .
H30 H 0.8489 -0.0796 0.7546 0.029 Uiso 1 1 calc R . . . .
C31 C 1.0013(5) 0.0531(4) 0.8400(3) 0.0237(9) Uani 1 1 d . . . . .
H31 H 1.0510 0.0139 0.8610 0.028 Uiso 1 1 calc R . . . .
C32 C 1.0489(5) 0.1653(4) 0.8716(3) 0.0219(9) Uani 1 1 d . . . . .
H32 H 1.1307 0.2019 0.9135 0.026 Uiso 1 1 calc R . . . .
C33 C 0.9733(4) 0.2254(3) 0.8405(2) 0.0163(8) Uani 1 1 d . . . . .
C34 C 1.0186(5) 0.3424(4) 0.8689(3) 0.0226(9) Uani 1 1 d . . . . .
H34 H 1.1029 0.3826 0.9084 0.027 Uiso 1 1 calc R . . . .
C35 C 0.9386(5) 0.3955(4) 0.8382(3) 0.0215(9) Uani 1 1 d . . . . .
H35 H 0.9697 0.4719 0.8565 0.026 Uiso 1 1 calc R . . . .
N1 N 0.8131(4) 0.3380(3) 0.7808(2) 0.0182(7) Uani 1 1 d . . . . .
Th1 Th 0.58176(2) 0.28924(2) 0.68779(2) 0.00935(5) Uani 1 1 d . . . . .
C36 C 0.6490(4) 0.6406(3) 0.7928(2) 0.0123(7) Uani 1 1 d . . . . .
C37 C 0.7874(4) 0.7071(3) 0.8416(2) 0.0127(7) Uani 1 1 d . . . . .
C38 C 0.8109(4) 0.8057(3) 0.8981(2) 0.0149(8) Uani 1 1 d . . . . .
H38 H 0.9024 0.8496 0.9281 0.018 Uiso 1 1 calc R . . . .
C39 C 0.7030(4) 0.8412(3) 0.9115(2) 0.0150(8) Uani 1 1 d . . . . .
C40 C 0.5672(4) 0.7727(3) 0.8670(2) 0.0159(8) Uani 1 1 d . . . . .
H40 H 0.4931 0.7931 0.8769 0.019 Uiso 1 1 calc R . . . .
C41 C 0.5380(4) 0.6745(3) 0.8083(2) 0.0138(8) Uani 1 1 d . . . . .
C42 C 0.9123(4) 0.6747(3) 0.8323(2) 0.0152(8) Uani 1 1 d . . . . .
H42 H 0.8771 0.5956 0.8043 0.018 Uiso 1 1 calc R . . . .
C43 C 1.0172(5) 0.6964(4) 0.9119(3) 0.0223(9) Uani 1 1 d . . . . .
H43A H 1.0599 0.7742 0.9384 0.033 Uiso 1 1 calc GR . . . .
H43B H 1.0882 0.6669 0.9033 0.033 Uiso 1 1 calc GR . . . .
H43C H 0.9692 0.6616 0.9438 0.033 Uiso 1 1 calc GR . . . .
C44 C 0.9875(5) 0.7342(4) 0.7822(3) 0.0232(9) Uani 1 1 d . . . . .
H44A H 0.9223 0.7184 0.7318 0.035 Uiso 1 1 calc GR . . . .
H44B H 1.0626 0.7093 0.7749 0.035 Uiso 1 1 calc GR . . . .
H44C H 1.0245 0.8121 0.8087 0.035 Uiso 1 1 calc GR . . . .
C45 C 0.7333(4) 0.9532(3) 0.9703(3) 0.0183(8) Uani 1 1 d . . . . .
H45 H 0.8347 0.9868 0.9953 0.022 Uiso 1 1 calc R . . . .
C46 C 0.6635(5) 0.9453(4) 1.0356(3) 0.0226(9) Uani 1 1 d . . . . .
H46A H 0.5637 0.9121 1.0127 0.034 Uiso 1 1 calc GR . . . .
H46B H 0.6869 1.0177 1.0712 0.034 Uiso 1 1 calc GR . . . .
H46C H 0.6960 0.9011 1.0640 0.034 Uiso 1 1 calc GR . . . .
C47 C 0.6883(5) 1.0289(3) 0.9281(3) 0.0226(9) Uani 1 1 d . . . . .
H47A H 0.7383 1.0388 0.8903 0.034 Uiso 1 1 calc GR . . . .
H47B H 0.7087 1.0990 0.9660 0.034 Uiso 1 1 calc GR . . . .
H47C H 0.5895 0.9965 0.9016 0.034 Uiso 1 1 calc GR . . . .
C48 C 0.3851(4) 0.6103(3) 0.7604(2) 0.0166(8) Uani 1 1 d . . . . .
H48 H 0.3801 0.5414 0.7243 0.020 Uiso 1 1 calc R . . . .
C49 C 0.3319(5) 0.6758(4) 0.7104(3) 0.0264(10) Uani 1 1 d . . . . .
H49A H 0.3337 0.7431 0.7446 0.040 Uiso 1 1 calc GR . . . .
H49B H 0.2377 0.6329 0.6777 0.040 Uiso 1 1 calc GR . . . .
H49C H 0.3910 0.6924 0.6778 0.040 Uiso 1 1 calc GR . . . .
C50 C 0.2923(4) 0.5815(4) 0.8124(3) 0.0203(9) Uani 1 1 d . . . . .
H50A H 0.3304 0.5445 0.8453 0.031 Uiso 1 1 calc GR . . . .
H50B H 0.1996 0.5343 0.7797 0.031 Uiso 1 1 calc GR . . . .
H50C H 0.2886 0.6477 0.8449 0.031 Uiso 1 1 calc GR . . . .
P1 P 0.60807(10) 0.51953(8) 0.70652(6) 0.01296(19) Uani 1 1 d . . . . .
H1 H 0.712(5) 0.544(4) 0.687(3) 0.012(11) Uiso 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(5) . ?
C1 C5 1.425(6) . ?
C1 C6 1.523(5) . ?
C1 Th1 2.856(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.421(6) . ?
C2 Th1 2.849(4) . ?
C3 C4 1.419(5) . ?
C3 C10 1.521(6) . ?
C3 Th1 2.860(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.416(6) . ?
C4 Th1 2.794(4) . ?
C5 H5 0.9300 . ?
C5 Th1 2.784(4) . ?
C6 C7 1.529(6) . ?
C6 C8 1.538(6) . ?
C6 C9 1.530(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 1.536(6) . ?
C10 C12 1.539(5) . ?
C10 C13 1.541(6) . ?
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(6) . ?
C14 C18 1.429(6) . ?
C14 C19 1.519(5) . ?
C14 Th1 2.855(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.419(5) . ?
C15 Th1 2.837(4) . ?
C16 C17 1.413(6) . ?
C16 C23 1.524(5) . ?
C16 Th1 2.827(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.422(5) . ?
C17 Th1 2.775(4) . ?
C18 H18 0.9300 . ?
C18 Th1 2.793(4) . ?
C19 C20 1.538(6) . ?
C19 C21 1.535(6) . ?
C19 C22 1.524(6) . ?
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 1.532(6) . ?
C23 C25 1.529(6) . ?
C23 C26 1.544(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 1.445(5) . ?
C27 N1 1.329(5) . ?
C27 Th1 2.453(4) . ?
C28 C29 1.406(6) . ?
C28 C33 1.418(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.405(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.412(6) . ?
C33 C34 1.426(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.363(6) . ?
C35 H35 0.9300 . ?
C35 N1 1.369(6) . ?
N1 Th1 2.453(4) . ?
C36 C37 1.422(6) . ?
C36 C41 1.419(5) . ?
C36 P1 1.847(4) . ?
C37 C38 1.392(5) . ?
C37 C42 1.519(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.390(6) . ?
C39 C40 1.389(6) . ?
C39 C45 1.526(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.393(5) . ?
C41 C48 1.525(5) . ?
C42 H42 0.9800 . ?
C42 C43 1.536(6) . ?
C42 C44 1.538(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45 0.9800 . ?
C45 C46 1.530(6) . ?
C45 C47 1.530(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48 0.9800 . ?
C48 C49 1.537(6) . ?
C48 C50 1.527(6) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
P1 H1 1.19(5) . ?

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 105.9(3) . . ?
C2 C1 C6 124.9(4) . . ?
C2 C1 Th1 75.3(2) . . ?
C5 C1 C6 127.5(4) . . ?
C5 C1 Th1 72.6(2) . . ?
C6 C1 Th1 128.9(3) . . ?
C1 C2 H2 124.9 . . ?
C1 C2 C3 110.2(3) . . ?
C1 C2 Th1 75.9(2) . . ?
C3 C2 H2 124.9 . . ?
C3 C2 Th1 76.0(2) . . ?
Th1 C2 H2 115.1 . . ?
C2 C3 C10 125.3(4) . . ?
C2 C3 Th1 75.2(2) . . ?
C4 C3 C2 106.3(3) . . ?
C4 C3 C10 127.4(4) . . ?
C4 C3 Th1 72.9(2) . . ?
C10 C3 Th1 125.9(3) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 Th1 78.1(2) . . ?
C5 C4 C3 108.6(3) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 Th1 74.9(2) . . ?
Th1 C4 H4 113.6 . . ?
C1 C5 H5 125.5 . . ?
C1 C5 Th1 78.2(2) . . ?
C4 C5 C1 108.9(4) . . ?
C4 C5 H5 125.5 . . ?
C4 C5 Th1 75.7(2) . . ?
Th1 C5 H5 112.9 . . ?
C1 C6 C7 112.8(3) . . ?
C1 C6 C8 106.2(3) . . ?
C1 C6 C9 112.3(3) . . ?
C7 C6 C8 108.2(3) . . ?
C7 C6 C9 108.5(4) . . ?
C9 C6 C8 108.6(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 107.5(3) . . ?
C3 C10 C12 110.8(3) . . ?
C3 C10 C13 112.0(3) . . ?
C11 C10 C12 108.0(4) . . ?
C11 C10 C13 109.4(3) . . ?
C12 C10 C13 109.1(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 C18 106.4(3) . . ?
C15 C14 C19 123.9(4) . . ?
C15 C14 Th1 74.8(2) . . ?
C18 C14 C19 128.5(4) . . ?
C18 C14 Th1 73.0(2) . . ?
C19 C14 Th1 127.0(3) . . ?
C14 C15 H15 125.1 . . ?
C14 C15 Th1 76.2(2) . . ?
C16 C15 C14 109.8(4) . . ?
C16 C15 H15 125.1 . . ?
C16 C15 Th1 75.1(2) . . ?
Th1 C15 H15 115.5 . . ?
C15 C16 C23 126.1(4) . . ?
C15 C16 Th1 75.9(2) . . ?
C17 C16 C15 106.7(3) . . ?
C17 C16 C23 126.4(4) . . ?
C17 C16 Th1 73.4(2) . . ?
C23 C16 Th1 124.3(3) . . ?
C16 C17 H17 125.5 . . ?
C16 C17 C18 108.9(3) . . ?
C16 C17 Th1 77.5(2) . . ?
C18 C17 H17 125.5 . . ?
C18 C17 Th1 75.9(2) . . ?
Th1 C17 H17 113.4 . . ?
C14 C18 H18 126.0 . . ?
C14 C18 Th1 77.8(2) . . ?
C17 C18 C14 108.1(3) . . ?
C17 C18 H18 126.0 . . ?
C17 C18 Th1 74.5(2) . . ?
Th1 C18 H18 114.1 . . ?
C14 C19 C20 107.1(3) . . ?
C14 C19 C21 111.4(3) . . ?
C14 C19 C22 111.5(3) . . ?
C21 C19 C20 107.7(4) . . ?
C22 C19 C20 108.6(4) . . ?
C22 C19 C21 110.3(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 111.8(3) . . ?
C16 C23 C25 111.5(3) . . ?
C16 C23 C26 106.3(3) . . ?
C24 C23 C26 107.9(3) . . ?
C25 C23 C24 110.0(4) . . ?
C25 C23 C26 109.2(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 Th1 166.4(3) . . ?
N1 C27 C28 119.0(4) . . ?
N1 C27 Th1 74.3(2) . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 C33 119.3(4) . . ?
C33 C28 C27 119.3(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(4) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C34 117.7(4) . . ?
C32 C33 C28 119.4(4) . . ?
C32 C33 C34 122.9(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 N1 121.0(4) . . ?
N1 C35 H35 119.5 . . ?
C27 N1 C35 122.7(4) . . ?
C27 N1 Th1 74.3(2) . . ?
C35 N1 Th1 162.8(3) . . ?
C1 Th1 C3 48.12(11) . . ?
C2 Th1 C1 28.83(11) . . ?
C2 Th1 C3 28.82(11) . . ?
C2 Th1 C14 130.79(11) . . ?
C4 Th1 C1 48.28(11) . . ?
C4 Th1 C2 47.49(11) . . ?
C4 Th1 C3 29.03(11) . . ?
C4 Th1 C14 106.53(12) . . ?
C4 Th1 C15 120.20(11) . . ?
C4 Th1 C16 149.14(11) . . ?
C5 Th1 C1 29.22(11) . . ?
C5 Th1 C2 47.51(11) . . ?
C5 Th1 C3 48.12(12) . . ?
C5 Th1 C4 29.42(12) . . ?
C5 Th1 C14 88.57(12) . . ?
C5 Th1 C15 112.51(12) . . ?
C5 Th1 C16 136.78(12) . . ?
C5 Th1 C18 93.74(12) . . ?
C14 Th1 C1 102.03(11) . . ?
C14 Th1 C3 134.72(11) . . ?
C15 Th1 C1 130.67(12) . . ?
C15 Th1 C2 158.94(12) . . ?
C15 Th1 C3 147.52(11) . . ?
C15 Th1 C14 28.92(12) . . ?
C16 Th1 C1 141.03(12) . . ?
C16 Th1 C2 159.93(11) . . ?
C16 Th1 C3 170.42(12) . . ?
C16 Th1 C14 48.28(11) . . ?
C16 Th1 C15 29.02(11) . . ?
C17 Th1 C1 114.06(12) . . ?
C17 Th1 C2 131.46(12) . . ?
C17 Th1 C3 160.20(12) . . ?
C17 Th1 C4 150.22(12) . . ?
C17 Th1 C5 122.44(12) . . ?
C17 Th1 C14 48.37(11) . . ?
C17 Th1 C15 47.75(11) . . ?
C17 Th1 C16 29.20(11) . . ?
C17 Th1 C18 29.59(11) . . ?
C18 Th1 C1 92.92(12) . . ?
C18 Th1 C2 118.82(11) . . ?
C18 Th1 C3 139.80(12) . . ?
C18 Th1 C4 120.63(12) . . ?
C18 Th1 C14 29.28(11) . . ?
C18 Th1 C15 47.83(12) . . ?
C18 Th1 C16 48.47(12) . . ?
C27 Th1 C1 124.90(12) . . ?
C27 Th1 C2 112.76(12) . . ?
C27 Th1 C3 84.09(12) . . ?
C27 Th1 C4 76.63(12) . . ?
C27 Th1 C5 100.86(13) . . ?
C27 Th1 C14 93.82(13) . . ?
C27 Th1 C15 73.95(13) . . ?
C27 Th1 C16 86.63(12) . . ?
C27 Th1 C17 115.71(13) . . ?
C27 Th1 C18 120.91(13) . . ?
N1 Th1 C1 134.55(12) . . ?
N1 Th1 C2 109.22(12) . . ?
N1 Th1 C3 86.44(12) . . ?
N1 Th1 C4 93.82(12) . . ?
N1 Th1 C5 122.84(12) . . ?
N1 Th1 C14 114.12(12) . . ?
N1 Th1 C15 86.91(12) . . ?
N1 Th1 C16 84.40(12) . . ?
N1 Th1 C17 110.48(12) . . ?
N1 Th1 C18 131.83(12) . . ?
N1 Th1 C27 31.43(13) . . ?
C37 C36 P1 123.5(3) . . ?
C41 C36 C37 117.8(3) . . ?
C41 C36 P1 118.6(3) . . ?
C36 C37 C42 121.6(3) . . ?
C38 C37 C36 119.8(4) . . ?
C38 C37 C42 118.6(4) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.6(4) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 C45 121.1(4) . . ?
C40 C39 C38 117.4(4) . . ?
C40 C39 C45 121.4(4) . . ?
C39 C40 H40 118.8 . . ?
C39 C40 C41 122.4(4) . . ?
C41 C40 H40 118.8 . . ?
C36 C41 C48 122.8(3) . . ?
C40 C41 C36 120.0(4) . . ?
C40 C41 C48 117.2(4) . . ?
C37 C42 H42 107.7 . . ?
C37 C42 C43 112.5(3) . . ?
C37 C42 C44 111.3(3) . . ?
C43 C42 H42 107.7 . . ?
C43 C42 C44 109.7(4) . . ?
C44 C42 H42 107.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 H45 107.8 . . ?
C39 C45 C46 113.0(4) . . ?
C39 C45 C47 110.7(4) . . ?
C46 C45 H45 107.8 . . ?
C47 C45 H45 107.8 . . ?
C47 C45 C46 109.6(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C48 H48 107.9 . . ?
C41 C48 C49 109.8(3) . . ?
C41 C48 C50 112.2(3) . . ?
C49 C48 H48 107.9 . . ?
C50 C48 H48 107.9 . . ?
C50 C48 C49 110.8(4) . . ?
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 . . ?
Th1 P1 H1 96(2) . . ?
C36 P1 Th1 133.57(12) . . ?
C36 P1 H1 101(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 -2.1(4) . . . . ?
C1 C2 C3 C10 167.3(4) . . . . ?
C1 C2 C3 Th1 -68.9(3) . . . . ?
C2 C1 C5 C4 -1.6(4) . . . . ?
C2 C1 C5 Th1 68.5(3) . . . . ?
C2 C1 C6 C7 -175.8(4) . . . . ?
C2 C1 C6 C8 65.8(5) . . . . ?
C2 C1 C6 C9 -52.8(6) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C2 C3 C4 Th1 -68.3(3) . . . . ?
C2 C3 C10 C11 -68.1(5) . . . . ?
C2 C3 C10 C12 49.6(5) . . . . ?
C2 C3 C10 C13 171.8(4) . . . . ?
C3 C4 C5 C1 0.4(5) . . . . ?
C3 C4 C5 Th1 -71.6(3) . . . . ?
C4 C3 C10 C11 99.1(5) . . . . ?
C4 C3 C10 C12 -143.1(4) . . . . ?
C4 C3 C10 C13 -21.0(6) . . . . ?
C5 C1 C2 C3 2.3(4) . . . . ?
C5 C1 C2 Th1 -66.6(3) . . . . ?
C5 C1 C6 C7 21.4(6) . . . . ?
C5 C1 C6 C8 -97.0(5) . . . . ?
C5 C1 C6 C9 144.4(4) . . . . ?
C6 C1 C2 C3 -163.6(4) . . . . ?
C6 C1 C2 Th1 127.4(4) . . . . ?
C6 C1 C5 C4 163.8(4) . . . . ?
C6 C1 C5 Th1 -126.0(4) . . . . ?
C10 C3 C4 C5 -168.1(4) . . . . ?
C10 C3 C4 Th1 122.5(4) . . . . ?
C14 C15 C16 C17 -1.7(5) . . . . ?
C14 C15 C16 C23 168.5(4) . . . . ?
C14 C15 C16 Th1 -69.1(3) . . . . ?
C15 C14 C18 C17 -1.1(5) . . . . ?
C15 C14 C18 Th1 67.9(3) . . . . ?
C15 C14 C19 C20 65.8(5) . . . . ?
C15 C14 C19 C21 -176.6(4) . . . . ?
C15 C14 C19 C22 -52.9(5) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C15 C16 C17 Th1 -69.1(3) . . . . ?
C15 C16 C23 C24 16.0(6) . . . . ?
C15 C16 C23 C25 139.6(4) . . . . ?
C15 C16 C23 C26 -101.4(5) . . . . ?
C16 C17 C18 C14 0.1(5) . . . . ?
C16 C17 C18 Th1 -71.2(3) . . . . ?
C17 C16 C23 C24 -175.7(4) . . . . ?
C17 C16 C23 C25 -52.0(6) . . . . ?
C17 C16 C23 C26 66.9(5) . . . . ?
C18 C14 C15 C16 1.7(5) . . . . ?
C18 C14 C15 Th1 -66.6(3) . . . . ?
C18 C14 C19 C20 -100.3(5) . . . . ?
C18 C14 C19 C21 17.3(6) . . . . ?
C18 C14 C19 C22 141.0(4) . . . . ?
C19 C14 C15 C16 -167.0(4) . . . . ?
C19 C14 C15 Th1 124.7(4) . . . . ?
C19 C14 C18 C17 166.9(4) . . . . ?
C19 C14 C18 Th1 -124.1(4) . . . . ?
C23 C16 C17 C18 -169.2(4) . . . . ?
C23 C16 C17 Th1 120.7(4) . . . . ?
C27 C28 C29 C30 -176.9(4) . . . . ?
C27 C28 C33 C32 175.8(4) . . . . ?
C27 C28 C33 C34 -4.1(6) . . . . ?
C28 C27 N1 C35 0.4(6) . . . . ?
C28 C27 N1 Th1 -176.9(4) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
C28 C33 C34 C35 2.2(7) . . . . ?
C29 C28 C33 C32 -3.3(7) . . . . ?
C29 C28 C33 C34 176.8(4) . . . . ?
C29 C30 C31 C32 -1.6(8) . . . . ?
C30 C31 C32 C33 0.5(7) . . . . ?
C31 C32 C33 C28 1.9(7) . . . . ?
C31 C32 C33 C34 -178.2(5) . . . . ?
C32 C33 C34 C35 -177.7(5) . . . . ?
C33 C28 C29 C30 2.2(7) . . . . ?
C33 C34 C35 N1 1.0(7) . . . . ?
C34 C35 N1 C27 -2.4(7) . . . . ?
C34 C35 N1 Th1 168.7(8) . . . . ?
N1 C27 C28 C29 -178.0(4) . . . . ?
N1 C27 C28 C33 2.9(6) . . . . ?
Th1 C1 C2 C3 69.0(3) . . . . ?
Th1 C1 C5 C4 -70.2(3) . . . . ?
Th1 C1 C6 C7 -76.3(4) . . . . ?
Th1 C1 C6 C8 165.3(3) . . . . ?
Th1 C1 C6 C9 46.7(5) . . . . ?
Th1 C2 C3 C4 66.8(3) . . . . ?
Th1 C2 C3 C10 -123.8(4) . . . . ?
Th1 C3 C4 C5 69.4(3) . . . . ?
Th1 C3 C10 C11 -165.3(3) . . . . ?
Th1 C3 C10 C12 -47.6(5) . . . . ?
Th1 C3 C10 C13 74.6(4) . . . . ?
Th1 C4 C5 C1 71.9(3) . . . . ?
Th1 C14 C15 C16 68.3(3) . . . . ?
Th1 C14 C18 C17 -69.0(3) . . . . ?
Th1 C14 C19 C20 162.2(3) . . . . ?
Th1 C14 C19 C21 -80.2(4) . . . . ?
Th1 C14 C19 C22 43.5(5) . . . . ?
Th1 C15 C16 C17 67.4(3) . . . . ?
Th1 C15 C16 C23 -122.4(4) . . . . ?
Th1 C16 C17 C18 70.1(3) . . . . ?
Th1 C16 C23 C24 -81.6(4) . . . . ?
Th1 C16 C23 C25 42.1(4) . . . . ?
Th1 C16 C23 C26 161.0(3) . . . . ?
Th1 C17 C18 C14 71.2(3) . . . . ?
Th1 C27 C28 C29 14.8(15) . . . . ?
Th1 C27 C28 C33 -164.2(11) . . . . ?
Th1 C27 N1 C35 177.3(4) . . . . ?
C36 C37 C38 C39 2.5(6) . . . . ?
C36 C37 C42 C43 -138.8(4) . . . . ?
C36 C37 C42 C44 97.7(4) . . . . ?
C36 C41 C48 C49 -110.6(4) . . . . ?
C36 C41 C48 C50 125.6(4) . . . . ?
C37 C36 C41 C40 3.0(6) . . . . ?
C37 C36 C41 C48 -179.9(4) . . . . ?
C37 C36 P1 Th1 81.2(4) . . . . ?
C37 C38 C39 C40 1.4(6) . . . . ?
C37 C38 C39 C45 -176.1(4) . . . . ?
C38 C37 C42 C43 42.8(5) . . . . ?
C38 C37 C42 C44 -80.7(5) . . . . ?
C38 C39 C40 C41 -3.1(6) . . . . ?
C38 C39 C45 C46 -122.2(4) . . . . ?
C38 C39 C45 C47 114.4(4) . . . . ?
C39 C40 C41 C36 0.9(6) . . . . ?
C39 C40 C41 C48 -176.4(4) . . . . ?
C40 C39 C45 C46 60.4(5) . . . . ?
C40 C39 C45 C47 -63.0(5) . . . . ?
C40 C41 C48 C49 66.6(5) . . . . ?
C40 C41 C48 C50 -57.1(5) . . . . ?
C41 C36 C37 C38 -4.6(6) . . . . ?
C41 C36 C37 C42 177.0(4) . . . . ?
C41 C36 P1 Th1 -103.7(3) . . . . ?
C42 C37 C38 C39 -179.1(4) . . . . ?
C45 C39 C40 C41 174.4(4) . . . . ?
P1 C36 C37 C38 170.5(3) . . . . ?
P1 C36 C37 C42 -7.9(5) . . . . ?
P1 C36 C41 C40 -172.4(3) . . . . ?
P1 C36 C41 C48 4.7(5) . . . . ?

_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 1.485
_oxdiff_exptl_absorpt_empirical_full_min 0.804
####################################################################### 
# 
# 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 1904633'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2017-10-25
_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         'C57 H75 P Th'
_chemical_formula_sum            'C57 H75 P Th'
_chemical_formula_weight         1023.18
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7787(5)
_cell_length_b                   16.9676(6)
_cell_length_c                   20.1570(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.280(3)
_cell_angle_gamma                90
_cell_volume                     4973.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14930
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.0670
_cell_measurement_theta_min      3.5820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74392
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49330
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.826
_diffrn_reflns_theta_min         3.305
_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 0.998
_diffrn_measured_fraction_theta_max 0.862
_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  18.00   1.00    4.00    --   12.45 -77.00 -90.00   65
  2  ω    -37.00  32.00   1.00    4.00    --   12.45 -37.00 -30.00   69
  3  ω    -20.00  30.00   1.00    4.00    --   12.45  77.00 -30.00   50
  4  ω    -60.00 -22.00   1.00    4.00    --   12.45 -57.00 -30.00   38
  5  ω     34.00  59.00   1.00    4.00    --   12.45-178.00  30.00   25
  6  ω     -6.00  77.00   1.00    4.00    --   12.45  57.00 120.00   83
  7  ω     47.00 101.00   1.00    4.00    --   12.45 178.00 -90.00   54
;
_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      0.0452396000
_diffrn_orient_matrix_UB_12      -0.0148670000
_diffrn_orient_matrix_UB_13      0.0099339000
_diffrn_orient_matrix_UB_21      -0.0067916000
_diffrn_orient_matrix_UB_22      -0.0019943000
_diffrn_orient_matrix_UB_23      0.0339312000
_diffrn_orient_matrix_UB_31      -0.0168813000
_diffrn_orient_matrix_UB_32      -0.0390109000
_diffrn_orient_matrix_UB_33      -0.0055208000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9628
_reflns_number_total             12321
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (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         2.173
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         12321
_refine_ls_number_restraints     375
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+7.7473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0679
_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. Rigid bond restraints
 C52, C54, C57, Th1, C53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C52 \\sim C54 \\sim C57 \\sim Th1 \\sim C53: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
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(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(C54) \\sim Ueq, Uanis(C52') \\sim Ueq, Uanis(C53') \\sim Ueq, Uanis(C54')
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4. Others
 Sof(C52')=Sof(H52')=Sof(C53')=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54')=
 Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(1)
 Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=
 Sof(H54B)=Sof(H54C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C49(H49), C52(H52), C52'(H52'), C55(H55)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C27(H27), C28(H28),
 C29(H29), C30(H30), C31(H31), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C45(H45), C47(H47)
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), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C53'(H53D,H53E,H53F), C54'(H54D,H54E,H54F), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C)
;
_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 0.7708(2) 0.7100(2) 0.64051(15) 0.0162(7) Uani 1 1 d . U . . .
C2 C 0.7022(2) 0.7060(2) 0.68145(16) 0.0172(8) Uani 1 1 d . U . . .
H2 H 0.6468 0.6790 0.6703 0.021 Uiso 1 1 calc R . . . .
C3 C 0.7301(2) 0.7487(2) 0.74148(16) 0.0161(7) Uani 1 1 d . U . . .
C4 C 0.8197(2) 0.7766(2) 0.73943(17) 0.0190(8) Uani 1 1 d . U . . .
H4 H 0.8561 0.8060 0.7729 0.023 Uiso 1 1 calc R . . . .
C5 C 0.8448(2) 0.7524(2) 0.67816(17) 0.0205(8) Uani 1 1 d . U . . .
H5 H 0.9007 0.7627 0.6649 0.025 Uiso 1 1 calc R . . . .
C6 C 0.7570(3) 0.6928(2) 0.56508(16) 0.0236(9) Uani 1 1 d . U . . .
C7 C 0.8475(3) 0.6848(3) 0.54005(18) 0.0320(10) Uani 1 1 d . U . . .
H7A H 0.8825 0.7324 0.5497 0.048 Uiso 1 1 calc GR . . . .
H7B H 0.8355 0.6758 0.4923 0.048 Uiso 1 1 calc GR . . . .
H7C H 0.8816 0.6412 0.5623 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.6992(3) 0.6189(3) 0.54555(18) 0.0358(11) Uani 1 1 d . U . . .
H8A H 0.7318 0.5735 0.5659 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.6879 0.6130 0.4974 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.6417 0.6236 0.5611 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.7052(3) 0.7652(3) 0.53058(18) 0.0401(11) Uani 1 1 d . U . . .
H9A H 0.6469 0.7701 0.5448 0.060 Uiso 1 1 calc GR . . . .
H9B H 0.6957 0.7586 0.4825 0.060 Uiso 1 1 calc GR . . . .
H9C H 0.7410 0.8119 0.5430 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.6692(2) 0.7698(2) 0.79214(16) 0.0178(8) Uani 1 1 d . U . . .
C11 C 0.5809(3) 0.8091(3) 0.75387(18) 0.0309(10) Uani 1 1 d . U . . .
H11A H 0.5972 0.8528 0.7281 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.5444 0.8276 0.7856 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.5463 0.7715 0.7241 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.7178(3) 0.8288(2) 0.84392(17) 0.0255(9) Uani 1 1 d . U . . .
H12A H 0.7739 0.8060 0.8674 0.038 Uiso 1 1 calc GR . . . .
H12B H 0.6785 0.8414 0.8756 0.038 Uiso 1 1 calc GR . . . .
H12C H 0.7314 0.8759 0.8213 0.038 Uiso 1 1 calc GR . . . .
C13 C 0.6423(3) 0.6973(2) 0.82892(17) 0.0223(8) Uani 1 1 d . U . . .
H13A H 0.6097 0.6609 0.7968 0.033 Uiso 1 1 calc GR . . . .
H13B H 0.6035 0.7129 0.8601 0.033 Uiso 1 1 calc GR . . . .
H13C H 0.6967 0.6725 0.8531 0.033 Uiso 1 1 calc GR . . . .
C14 C 0.9849(2) 0.6644(3) 0.86945(17) 0.0265(9) Uani 1 1 d . U . . .
C15 C 1.0084(3) 0.5872(3) 0.85187(18) 0.0346(11) Uani 1 1 d . U . . .
H15 H 1.0586 0.5747 0.8318 0.042 Uiso 1 1 calc R . . . .
C16 C 0.9455(3) 0.5324(3) 0.86900(18) 0.0332(11) Uani 1 1 d . U . . .
C17 C 0.8771(3) 0.5765(2) 0.89374(16) 0.0229(9) Uani 1 1 d . U . . .
H17 H 0.8252 0.5559 0.9076 0.027 Uiso 1 1 calc R . . . .
C18 C 0.9008(2) 0.6567(2) 0.89381(15) 0.0202(8) Uani 1 1 d . U . . .
H18 H 0.8671 0.6980 0.9075 0.024 Uiso 1 1 calc R . . . .
C19 C 1.0501(3) 0.7345(3) 0.87909(18) 0.0319(10) Uani 1 1 d . U . . .
C20 C 1.0061(3) 0.8086(3) 0.8995(3) 0.0698(18) Uani 1 1 d . U . . .
H20A H 0.9564 0.8238 0.8643 0.105 Uiso 1 1 calc GR . . . .
H20B H 1.0510 0.8500 0.9068 0.105 Uiso 1 1 calc GR . . . .
H20C H 0.9828 0.7992 0.9403 0.105 Uiso 1 1 calc GR . . . .
C21 C 1.0911(4) 0.7503(3) 0.8162(2) 0.0476(13) Uani 1 1 d . U . . .
H21A H 1.1216 0.7037 0.8046 0.071 Uiso 1 1 calc GR . . . .
H21B H 1.1346 0.7927 0.8249 0.071 Uiso 1 1 calc GR . . . .
H21C H 1.0429 0.7644 0.7796 0.071 Uiso 1 1 calc GR . . . .
C22 C 1.1280(3) 0.7123(4) 0.9371(2) 0.071(2) Uani 1 1 d . U . . .
H22A H 1.1028 0.7013 0.9769 0.107 Uiso 1 1 calc GR . . . .
H22B H 1.1707 0.7552 0.9460 0.107 Uiso 1 1 calc GR . . . .
H22C H 1.1592 0.6664 0.9249 0.107 Uiso 1 1 calc GR . . . .
C23 C 0.9609(4) 0.4440(3) 0.8729(2) 0.0476(14) Uani 1 1 d . U . . .
C24 C 0.9683(4) 0.4084(3) 0.8047(2) 0.0550(15) Uani 1 1 d . U . . .
H24A H 0.9111 0.4152 0.7742 0.082 Uiso 1 1 calc GR . . . .
H24B H 0.9820 0.3532 0.8100 0.082 Uiso 1 1 calc GR . . . .
H24C H 1.0166 0.4343 0.7869 0.082 Uiso 1 1 calc GR . . . .
C25 C 1.0526(4) 0.4299(3) 0.9220(2) 0.0742(19) Uani 1 1 d . U . . .
H25A H 1.1022 0.4529 0.9037 0.111 Uiso 1 1 calc GR . . . .
H25B H 1.0629 0.3743 0.9280 0.111 Uiso 1 1 calc GR . . . .
H25C H 1.0497 0.4538 0.9647 0.111 Uiso 1 1 calc GR . . . .
C26 C 0.8846(5) 0.4017(3) 0.9009(3) 0.075(2) Uani 1 1 d . U . . .
H26A H 0.8797 0.4235 0.9440 0.113 Uiso 1 1 calc GR . . . .
H26B H 0.8988 0.3466 0.9058 0.113 Uiso 1 1 calc GR . . . .
H26C H 0.8273 0.4084 0.8704 0.113 Uiso 1 1 calc GR . . . .
C27 C 1.0831(3) 0.6439(3) 0.65471(19) 0.0319(10) Uani 1 1 d . U . . .
H27 H 1.0689 0.6836 0.6830 0.038 Uiso 1 1 calc R . . . .
C28 C 1.1578(3) 0.6536(3) 0.6227(2) 0.0425(11) Uani 1 1 d . U . . .
H28 H 1.1930 0.6994 0.6294 0.051 Uiso 1 1 calc R . . . .
C29 C 1.1798(3) 0.5951(4) 0.5808(2) 0.0595(16) Uani 1 1 d . U . . .
H29 H 1.2307 0.6005 0.5600 0.071 Uiso 1 1 calc R . . . .
C30 C 1.1269(4) 0.5300(4) 0.5703(3) 0.089(2) Uani 1 1 d . U . . .
H30 H 1.1407 0.4910 0.5413 0.107 Uiso 1 1 calc R . . . .
C31 C 1.0516(4) 0.5206(4) 0.6026(3) 0.0746(19) Uani 1 1 d . U . . .
H31 H 1.0160 0.4752 0.5946 0.090 Uiso 1 1 calc R . . . .
C32 C 1.0287(3) 0.5769(3) 0.64578(19) 0.0301(10) Uani 1 1 d . U . . .
C33 C 0.9477(2) 0.5692(2) 0.67782(17) 0.0231(8) Uani 1 1 d . U . . .
C34 C 0.8791(2) 0.5182(2) 0.66393(16) 0.0212(8) Uani 1 1 d . U . . .
C35 C 0.8017(2) 0.4874(2) 0.66924(16) 0.0200(8) Uani 1 1 d . U . . .
C36 C 0.7256(2) 0.4522(2) 0.68404(16) 0.0195(8) Uani 1 1 d . U . . .
C37 C 0.6811(2) 0.3838(2) 0.64713(17) 0.0230(8) Uani 1 1 d . U . . .
C38 C 0.6799(3) 0.3743(3) 0.57806(18) 0.0305(10) Uani 1 1 d . U . . .
H38 H 0.7059 0.4126 0.5543 0.037 Uiso 1 1 calc R . . . .
C39 C 0.6400(3) 0.3075(3) 0.5449(2) 0.0403(12) Uani 1 1 d . U . . .
H39 H 0.6396 0.3014 0.4990 0.048 Uiso 1 1 calc R . . . .
C40 C 0.6014(3) 0.2507(3) 0.5791(2) 0.0437(12) Uani 1 1 d . U . . .
H40 H 0.5745 0.2066 0.5563 0.052 Uiso 1 1 calc R . . . .
C41 C 0.6023(3) 0.2590(3) 0.6474(2) 0.0393(11) Uani 1 1 d . U . . .
H41 H 0.5765 0.2201 0.6707 0.047 Uiso 1 1 calc R . . . .
C42 C 0.6416(2) 0.3252(2) 0.68106(19) 0.0288(9) Uani 1 1 d . U . . .
H42 H 0.6416 0.3305 0.7270 0.035 Uiso 1 1 calc R . . . .
C43 C 0.5833(3) 0.5015(2) 0.77006(18) 0.0220(8) Uani 1 1 d . U . . .
C44 C 0.5089(3) 0.5239(2) 0.7196(2) 0.0256(9) Uani 1 1 d . U . . .
C45 C 0.4225(3) 0.5344(3) 0.7361(2) 0.0458(13) Uani 1 1 d . U . . .
H45 H 0.3740 0.5480 0.7020 0.055 Uiso 1 1 calc R . . . .
C46 C 0.4052(4) 0.5256(4) 0.8006(3) 0.0636(17) Uani 1 1 d . U . . .
C47 C 0.4773(4) 0.5035(3) 0.8492(2) 0.0512(14) Uani 1 1 d . U . . .
H47 H 0.4668 0.4971 0.8930 0.061 Uiso 1 1 calc R . . . .
C48 C 0.5655(3) 0.4900(2) 0.8366(2) 0.0323(10) Uani 1 1 d . U . . .
C49 C 0.5174(3) 0.5389(2) 0.6466(2) 0.0299(9) Uani 1 1 d . U . . .
H49 H 0.5829 0.5401 0.6438 0.036 Uiso 1 1 calc R . . . .
C50 C 0.4746(3) 0.6174(3) 0.6205(3) 0.0705(19) Uani 1 1 d . U . . .
H50A H 0.4088 0.6131 0.6131 0.106 Uiso 1 1 calc GR . . . .
H50B H 0.4940 0.6306 0.5789 0.106 Uiso 1 1 calc GR . . . .
H50C H 0.4941 0.6580 0.6532 0.106 Uiso 1 1 calc GR . . . .
C51 C 0.4717(3) 0.4727(3) 0.60082(18) 0.0350(11) Uani 1 1 d . U . . .
H51A H 0.4976 0.4229 0.6171 0.052 Uiso 1 1 calc GR . . . .
H51B H 0.4822 0.4811 0.5557 0.052 Uiso 1 1 calc GR . . . .
H51C H 0.4068 0.4725 0.6010 0.052 Uiso 1 1 calc GR . . . .
C52 C 0.3192(6) 0.5231(6) 0.8319(5) 0.037(2) Uani 0.545(7) 1 d . U P A 1
H52 H 0.3308 0.5568 0.8720 0.044 Uiso 0.545(7) 1 calc R . P A 1
C53 C 0.2860(5) 0.4441(5) 0.8543(4) 0.034(2) Uani 0.545(7) 1 d . U P A 1
H53A H 0.2748 0.4088 0.8165 0.051 Uiso 0.545(7) 1 calc GR . P A 1
H53B H 0.2302 0.4517 0.8716 0.051 Uiso 0.545(7) 1 calc GR . P A 1
H53C H 0.3322 0.4221 0.8888 0.051 Uiso 0.545(7) 1 calc GR . P A 1
C54 C 0.2501(7) 0.5645(7) 0.7811(5) 0.046(3) Uani 0.545(7) 1 d . U P A 1
H54A H 0.2754 0.6135 0.7691 0.069 Uiso 0.545(7) 1 calc GR . P A 1
H54B H 0.1959 0.5746 0.7998 0.069 Uiso 0.545(7) 1 calc GR . P A 1
H54C H 0.2346 0.5321 0.7417 0.069 Uiso 0.545(7) 1 calc GR . P A 1
C52' C 0.3006(7) 0.5599(7) 0.8023(5) 0.022(2) Uani 0.455(7) 1 d . U P A 2
H52' H 0.2942 0.6132 0.7832 0.026 Uiso 0.455(7) 1 calc R . P A 2
C53' C 0.2901(6) 0.5620(5) 0.8739(4) 0.027(2) Uani 0.455(7) 1 d . U P A 2
H53D H 0.2957 0.5095 0.8921 0.041 Uiso 0.455(7) 1 calc GR . P A 2
H53E H 0.2308 0.5829 0.8773 0.041 Uiso 0.455(7) 1 calc GR . P A 2
H53F H 0.3371 0.5948 0.8989 0.041 Uiso 0.455(7) 1 calc GR . P A 2
C54' C 0.2285(5) 0.5043(6) 0.7610(4) 0.024(2) Uani 0.455(7) 1 d . U P A 2
H54D H 0.2321 0.5082 0.7140 0.036 Uiso 0.455(7) 1 calc GR . P A 2
H54E H 0.1680 0.5193 0.7675 0.036 Uiso 0.455(7) 1 calc GR . P A 2
H54F H 0.2406 0.4510 0.7759 0.036 Uiso 0.455(7) 1 calc GR . P A 2
C55 C 0.6388(4) 0.4635(3) 0.89508(19) 0.0431(12) Uani 1 1 d . U . . .
H55 H 0.6984 0.4699 0.8808 0.052 Uiso 1 1 calc R . . . .
C56 C 0.6276(6) 0.3754(3) 0.9090(3) 0.094(2) Uani 1 1 d . U . . .
H56A H 0.5688 0.3664 0.9215 0.141 Uiso 1 1 calc GR . . . .
H56B H 0.6754 0.3589 0.9450 0.141 Uiso 1 1 calc GR . . . .
H56C H 0.6318 0.3457 0.8691 0.141 Uiso 1 1 calc GR . . . .
C57 C 0.6419(4) 0.5124(4) 0.9590(2) 0.0708(19) Uani 1 1 d . U . . .
H57A H 0.6434 0.5674 0.9480 0.106 Uiso 1 1 calc GR . . . .
H57B H 0.6960 0.4991 0.9909 0.106 Uiso 1 1 calc GR . . . .
H57C H 0.5882 0.5016 0.9782 0.106 Uiso 1 1 calc GR . . . .
P1 P 0.70609(7) 0.49090(6) 0.76338(4) 0.0189(2) Uani 1 1 d . . . . .
Th1 Th 0.84735(2) 0.61760(2) 0.75704(2) 0.01525(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.419(5) . ?
C1 C5 1.411(5) . ?
C1 C6 1.526(4) . ?
C1 Th1 2.882(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.408(5) . ?
C2 Th1 2.829(3) . ?
C3 C4 1.412(5) . ?
C3 C10 1.520(4) . ?
C3 Th1 2.803(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.413(5) . ?
C4 Th1 2.742(4) . ?
C5 H5 0.9300 . ?
C5 Th1 2.782(4) . ?
C6 C7 1.517(5) . ?
C6 C8 1.529(5) . ?
C6 C9 1.545(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 1.544(5) . ?
C10 C12 1.529(5) . ?
C10 C13 1.525(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 1.416(6) . ?
C14 C18 1.421(5) . ?
C14 C19 1.521(6) . ?
C14 Th1 2.873(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.401(6) . ?
C15 Th1 2.822(4) . ?
C16 C17 1.419(5) . ?
C16 C23 1.516(6) . ?
C16 Th1 2.850(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.405(5) . ?
C17 Th1 2.800(3) . ?
C18 H18 0.9300 . ?
C18 Th1 2.809(3) . ?
C19 C20 1.505(6) . ?
C19 C21 1.523(5) . ?
C19 C22 1.535(6) . ?
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 1.524(6) . ?
C23 C25 1.547(6) . ?
C23 C26 1.528(8) . ?
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 0.9300 . ?
C27 C28 1.385(5) . ?
C27 C32 1.386(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.348(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.395(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(6) . ?
C32 C33 1.464(5) . ?
C33 C34 1.323(5) . ?
C33 Th1 2.503(3) . ?
C34 C35 1.280(5) . ?
C34 Th1 2.627(3) . ?
C35 C36 1.353(5) . ?
C35 Th1 2.836(3) . ?
C36 C37 1.470(5) . ?
C36 P1 1.799(3) . ?
C37 C38 1.399(5) . ?
C37 C42 1.393(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.392(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.367(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.382(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.385(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.410(5) . ?
C43 C48 1.426(5) . ?
C43 P1 1.852(4) . ?
C44 C45 1.387(5) . ?
C44 C49 1.521(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(7) . ?
C46 C47 1.364(8) . ?
C46 C52 1.518(9) . ?
C46 C52' 1.658(11) . ?
C47 H47 0.9300 . ?
C47 C48 1.390(6) . ?
C48 C55 1.519(6) . ?
C49 H49 0.9800 . ?
C49 C50 1.529(6) . ?
C49 C51 1.532(6) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9800 . ?
C52 C53 1.522(12) . ?
C52 C54 1.486(13) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C52' H52' 0.9800 . ?
C52' C53' 1.480(12) . ?
C52' C54' 1.550(12) . ?
C53' H53D 0.9600 . ?
C53' H53E 0.9600 . ?
C53' H53F 0.9600 . ?
C54' H54D 0.9600 . ?
C54' H54E 0.9600 . ?
C54' H54F 0.9600 . ?
C55 H55 0.9800 . ?
C55 C56 1.534(7) . ?
C55 C57 1.527(6) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
P1 Th1 3.0151(10) . ?

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 126.0(3) . . ?
C2 C1 Th1 73.54(18) . . ?
C5 C1 C2 106.1(3) . . ?
C5 C1 C6 125.9(3) . . ?
C5 C1 Th1 71.66(19) . . ?
C6 C1 Th1 132.2(2) . . ?
C1 C2 H2 124.9 . . ?
C1 C2 Th1 77.71(19) . . ?
C3 C2 C1 110.2(3) . . ?
C3 C2 H2 124.9 . . ?
C3 C2 Th1 74.49(19) . . ?
Th1 C2 H2 114.8 . . ?
C2 C3 C4 106.2(3) . . ?
C2 C3 C10 125.5(3) . . ?
C2 C3 Th1 76.6(2) . . ?
C4 C3 C10 127.7(3) . . ?
C4 C3 Th1 72.9(2) . . ?
C10 C3 Th1 122.7(2) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 C5 108.8(3) . . ?
C3 C4 Th1 77.7(2) . . ?
C5 C4 H4 125.6 . . ?
C5 C4 Th1 76.8(2) . . ?
Th1 C4 H4 112.4 . . ?
C1 C5 C4 108.6(3) . . ?
C1 C5 H5 125.7 . . ?
C1 C5 Th1 79.6(2) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 Th1 73.6(2) . . ?
Th1 C5 H5 113.4 . . ?
C1 C6 C8 112.5(3) . . ?
C1 C6 C9 105.3(3) . . ?
C7 C6 C1 112.3(3) . . ?
C7 C6 C8 109.0(3) . . ?
C7 C6 C9 108.4(3) . . ?
C8 C6 C9 109.1(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 C11 108.4(3) . . ?
C3 C10 C12 110.5(3) . . ?
C3 C10 C13 112.0(3) . . ?
C12 C10 C11 108.0(3) . . ?
C13 C10 C11 108.7(3) . . ?
C13 C10 C12 109.1(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 C18 105.7(4) . . ?
C15 C14 C19 125.3(3) . . ?
C15 C14 Th1 73.6(2) . . ?
C18 C14 C19 126.9(3) . . ?
C18 C14 Th1 73.02(19) . . ?
C19 C14 Th1 131.3(2) . . ?
C14 C15 H15 124.8 . . ?
C14 C15 Th1 77.6(2) . . ?
C16 C15 C14 110.4(4) . . ?
C16 C15 H15 124.8 . . ?
C16 C15 Th1 76.8(2) . . ?
Th1 C15 H15 112.8 . . ?
C15 C16 C17 106.4(4) . . ?
C15 C16 C23 124.7(4) . . ?
C15 C16 Th1 74.6(2) . . ?
C17 C16 C23 127.9(4) . . ?
C17 C16 Th1 73.5(2) . . ?
C23 C16 Th1 126.4(2) . . ?
C16 C17 H17 125.7 . . ?
C16 C17 Th1 77.4(2) . . ?
C18 C17 C16 108.6(4) . . ?
C18 C17 H17 125.7 . . ?
C18 C17 Th1 75.84(19) . . ?
Th1 C17 H17 113.3 . . ?
C14 C18 H18 125.6 . . ?
C14 C18 Th1 78.04(19) . . ?
C17 C18 C14 108.8(3) . . ?
C17 C18 H18 125.6 . . ?
C17 C18 Th1 75.14(19) . . ?
Th1 C18 H18 113.5 . . ?
C14 C19 C21 111.6(3) . . ?
C14 C19 C22 106.1(4) . . ?
C20 C19 C14 113.2(3) . . ?
C20 C19 C21 109.6(4) . . ?
C20 C19 C22 107.4(4) . . ?
C21 C19 C22 108.8(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 112.3(4) . . ?
C16 C23 C25 107.0(4) . . ?
C16 C23 C26 111.7(4) . . ?
C24 C23 C25 108.6(4) . . ?
C24 C23 C26 108.9(4) . . ?
C26 C23 C25 108.1(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 H27 119.0 . . ?
C28 C27 C32 122.0(4) . . ?
C32 C27 H27 119.0 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(5) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(5) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.5(5) . . ?
C32 C31 H31 119.2 . . ?
C27 C32 C33 121.1(4) . . ?
C31 C32 C27 116.8(4) . . ?
C31 C32 C33 122.1(4) . . ?
C32 C33 Th1 151.2(3) . . ?
C34 C33 C32 128.3(3) . . ?
C34 C33 Th1 80.3(2) . . ?
C33 C34 Th1 69.9(2) . . ?
C35 C34 C33 155.7(4) . . ?
C35 C34 Th1 85.8(2) . . ?
C34 C35 C36 171.8(4) . . ?
C34 C35 Th1 67.5(2) . . ?
C36 C35 Th1 108.7(2) . . ?
C35 C36 C37 123.5(3) . . ?
C35 C36 P1 107.9(3) . . ?
C37 C36 P1 127.6(3) . . ?
C38 C37 C36 121.3(4) . . ?
C42 C37 C36 120.3(3) . . ?
C42 C37 C38 118.3(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(4) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.5 . . ?
C41 C42 C37 121.0(4) . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C48 117.7(4) . . ?
C44 C43 P1 128.4(3) . . ?
C48 C43 P1 113.7(3) . . ?
C43 C44 C49 123.7(3) . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 C49 116.7(4) . . ?
C44 C45 H45 118.4 . . ?
C46 C45 C44 123.1(5) . . ?
C46 C45 H45 118.4 . . ?
C45 C46 C52 134.9(6) . . ?
C45 C46 C52' 108.2(6) . . ?
C47 C46 C45 117.0(4) . . ?
C47 C46 C52 107.4(6) . . ?
C47 C46 C52' 133.9(5) . . ?
C46 C47 H47 118.2 . . ?
C46 C47 C48 123.5(4) . . ?
C48 C47 H47 118.2 . . ?
C43 C48 C55 123.0(4) . . ?
C47 C48 C43 119.0(4) . . ?
C47 C48 C55 118.0(4) . . ?
C44 C49 H49 108.3 . . ?
C44 C49 C50 112.2(4) . . ?
C44 C49 C51 110.9(3) . . ?
C50 C49 H49 108.3 . . ?
C50 C49 C51 108.7(4) . . ?
C51 C49 H49 108.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52 106.8 . . ?
C46 C52 C53 119.1(7) . . ?
C53 C52 H52 106.8 . . ?
C54 C52 C46 102.9(7) . . ?
C54 C52 H52 106.8 . . ?
C54 C52 C53 113.7(8) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C46 C52' H52' 109.9 . . ?
C53' C52' C46 106.7(8) . . ?
C53' C52' H52' 109.9 . . ?
C53' C52' C54' 110.9(8) . . ?
C54' C52' C46 109.3(7) . . ?
C54' C52' H52' 109.9 . . ?
C52' C53' H53D 109.5 . . ?
C52' C53' H53E 109.5 . . ?
C52' C53' H53F 109.5 . . ?
H53D C53' H53E 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C52' C54' H54D 109.5 . . ?
C52' C54' H54E 109.5 . . ?
C52' C54' H54F 109.5 . . ?
H54D C54' H54E 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C48 C55 H55 107.0 . . ?
C48 C55 C56 110.2(4) . . ?
C48 C55 C57 113.8(4) . . ?
C56 C55 H55 107.0 . . ?
C57 C55 H55 107.0 . . ?
C57 C55 C56 111.4(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 . . ?
C36 P1 C43 114.48(16) . . ?
C36 P1 Th1 90.01(12) . . ?
C43 P1 Th1 128.97(12) . . ?
C2 Th1 C14 129.80(11) . . ?
C2 Th1 C16 157.74(11) . . ?
C2 Th1 C35 90.22(10) . . ?
C3 Th1 C2 28.95(9) . . ?
C3 Th1 C14 101.84(11) . . ?
C3 Th1 C15 130.60(11) . . ?
C3 Th1 C16 135.13(10) . . ?
C3 Th1 C18 88.99(10) . . ?
C3 Th1 C35 118.37(10) . . ?
C4 Th1 C2 47.74(10) . . ?
C4 Th1 C3 29.49(10) . . ?
C4 Th1 C5 29.62(10) . . ?
C4 Th1 C14 84.18(11) . . ?
C4 Th1 C15 110.85(12) . . ?
C4 Th1 C16 130.15(11) . . ?
C4 Th1 C17 111.46(10) . . ?
C4 Th1 C18 84.49(11) . . ?
C4 Th1 C35 132.24(10) . . ?
C5 Th1 C2 47.53(10) . . ?
C5 Th1 C3 48.57(10) . . ?
C5 Th1 C14 99.15(11) . . ?
C5 Th1 C15 117.46(13) . . ?
C5 Th1 C16 145.36(12) . . ?
C5 Th1 C17 138.66(11) . . ?
C5 Th1 C18 109.84(11) . . ?
C5 Th1 C35 107.84(10) . . ?
C15 Th1 C2 158.21(12) . . ?
C15 Th1 C14 28.78(11) . . ?
C15 Th1 C16 28.60(13) . . ?
C15 Th1 C35 111.00(11) . . ?
C16 Th1 C14 47.69(13) . . ?
C17 Th1 C2 129.26(10) . . ?
C17 Th1 C3 107.04(10) . . ?
C17 Th1 C14 47.76(12) . . ?
C17 Th1 C15 47.35(12) . . ?
C17 Th1 C16 29.07(11) . . ?
C17 Th1 C18 29.02(11) . . ?
C17 Th1 C35 113.49(11) . . ?
C18 Th1 C2 117.19(10) . . ?
C18 Th1 C14 28.94(10) . . ?
C18 Th1 C15 47.36(10) . . ?
C18 Th1 C16 47.80(11) . . ?
C18 Th1 C35 142.26(11) . . ?
C33 Th1 C2 107.98(11) . . ?
C33 Th1 C3 127.84(11) . . ?
C33 Th1 C4 109.38(12) . . ?
C33 Th1 C5 81.62(12) . . ?
C33 Th1 C14 100.22(11) . . ?
C33 Th1 C15 81.26(11) . . ?
C33 Th1 C16 93.61(12) . . ?
C33 Th1 C17 122.63(11) . . ?
C33 Th1 C18 127.49(11) . . ?
C33 Th1 C34 29.77(12) . . ?
C33 Th1 C35 56.52(11) . . ?
C34 Th1 C2 99.81(10) . . ?
C34 Th1 C3 127.97(10) . . ?
C34 Th1 C4 125.49(11) . . ?
C34 Th1 C5 96.04(11) . . ?
C34 Th1 C14 123.31(11) . . ?
C34 Th1 C15 97.46(11) . . ?
C34 Th1 C16 96.28(11) . . ?
C34 Th1 C17 121.79(11) . . ?
C34 Th1 C18 142.95(11) . . ?
C34 Th1 C35 26.75(11) . . ?
C35 Th1 C14 139.78(11) . . ?
C35 Th1 C16 97.46(11) . . ?

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 -2.9(4) . . . . ?
C1 C2 C3 C10 169.0(3) . . . . ?
C1 C2 C3 Th1 -70.3(3) . . . . ?
C2 C1 C5 C4 -2.6(4) . . . . ?
C2 C1 C5 Th1 66.0(2) . . . . ?
C2 C1 C6 C7 -167.2(4) . . . . ?
C2 C1 C6 C8 -43.8(5) . . . . ?
C2 C1 C6 C9 75.0(5) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 Th1 -69.9(2) . . . . ?
C2 C3 C10 C11 -51.5(5) . . . . ?
C2 C3 C10 C12 -169.7(3) . . . . ?
C2 C3 C10 C13 68.5(4) . . . . ?
C3 C4 C5 C1 0.8(4) . . . . ?
C3 C4 C5 Th1 -71.8(3) . . . . ?
C4 C3 C10 C11 118.7(4) . . . . ?
C4 C3 C10 C12 0.5(5) . . . . ?
C4 C3 C10 C13 -121.4(4) . . . . ?
C5 C1 C2 C3 3.4(4) . . . . ?
C5 C1 C2 Th1 -64.7(2) . . . . ?
C5 C1 C6 C7 31.0(5) . . . . ?
C5 C1 C6 C8 154.5(4) . . . . ?
C5 C1 C6 C9 -86.8(4) . . . . ?
C6 C1 C2 C3 -161.2(3) . . . . ?
C6 C1 C2 Th1 130.6(4) . . . . ?
C6 C1 C5 C4 162.1(3) . . . . ?
C6 C1 C5 Th1 -129.3(4) . . . . ?
C10 C3 C4 C5 -170.4(3) . . . . ?
C10 C3 C4 Th1 118.4(3) . . . . ?
C14 C15 C16 C17 4.0(4) . . . . ?
C14 C15 C16 C23 -164.9(3) . . . . ?
C14 C15 C16 Th1 71.2(3) . . . . ?
C15 C14 C18 C17 2.7(4) . . . . ?
C15 C14 C18 Th1 -66.9(2) . . . . ?
C15 C14 C19 C20 -178.5(4) . . . . ?
C15 C14 C19 C21 57.3(5) . . . . ?
C15 C14 C19 C22 -61.0(5) . . . . ?
C15 C16 C17 C18 -2.2(4) . . . . ?
C15 C16 C17 Th1 67.9(2) . . . . ?
C15 C16 C23 C24 -64.0(5) . . . . ?
C15 C16 C23 C25 55.1(5) . . . . ?
C15 C16 C23 C26 173.3(4) . . . . ?
C16 C17 C18 C14 -0.3(4) . . . . ?
C16 C17 C18 Th1 71.2(2) . . . . ?
C17 C16 C23 C24 129.4(5) . . . . ?
C17 C16 C23 C25 -111.4(5) . . . . ?
C17 C16 C23 C26 6.8(6) . . . . ?
C18 C14 C15 C16 -4.2(4) . . . . ?
C18 C14 C15 Th1 66.5(2) . . . . ?
C18 C14 C19 C20 -17.7(6) . . . . ?
C18 C14 C19 C21 -141.9(4) . . . . ?
C18 C14 C19 C22 99.8(5) . . . . ?
C19 C14 C15 C16 160.0(3) . . . . ?
C19 C14 C15 Th1 -129.4(3) . . . . ?
C19 C14 C18 C17 -161.1(3) . . . . ?
C19 C14 C18 Th1 129.3(4) . . . . ?
C23 C16 C17 C18 166.2(3) . . . . ?
C23 C16 C17 Th1 -123.6(4) . . . . ?
C27 C28 C29 C30 1.6(8) . . . . ?
C27 C32 C33 C34 164.7(4) . . . . ?
C27 C32 C33 Th1 -7.6(8) . . . . ?
C28 C27 C32 C31 -1.1(7) . . . . ?
C28 C27 C32 C33 -177.4(4) . . . . ?
C28 C29 C30 C31 -1.5(10) . . . . ?
C29 C30 C31 C32 0.1(11) . . . . ?
C30 C31 C32 C27 1.2(9) . . . . ?
C30 C31 C32 C33 177.5(6) . . . . ?
C31 C32 C33 C34 -11.5(7) . . . . ?
C31 C32 C33 Th1 176.3(5) . . . . ?
C32 C27 C28 C29 -0.3(7) . . . . ?
C32 C33 C34 C35 -175.3(8) . . . . ?
C32 C33 C34 Th1 -176.2(4) . . . . ?
C33 C34 C35 Th1 -0.9(9) . . . . ?
C35 C36 C37 C38 -33.7(5) . . . . ?
C35 C36 C37 C42 144.0(4) . . . . ?
C35 C36 P1 C43 145.1(3) . . . . ?
C35 C36 P1 Th1 11.4(3) . . . . ?
C36 C37 C38 C39 177.8(3) . . . . ?
C36 C37 C42 C41 -177.7(4) . . . . ?
C37 C36 P1 C43 -46.6(4) . . . . ?
C37 C36 P1 Th1 179.7(3) . . . . ?
C37 C38 C39 C40 0.2(6) . . . . ?
C38 C37 C42 C41 0.1(6) . . . . ?
C38 C39 C40 C41 -0.5(7) . . . . ?
C39 C40 C41 C42 0.6(7) . . . . ?
C40 C41 C42 C37 -0.4(6) . . . . ?
C42 C37 C38 C39 0.0(6) . . . . ?
C43 C44 C45 C46 1.5(7) . . . . ?
C43 C44 C49 C50 -130.1(4) . . . . ?
C43 C44 C49 C51 108.1(4) . . . . ?
C43 C48 C55 C56 -101.7(5) . . . . ?
C43 C48 C55 C57 132.4(4) . . . . ?
C44 C43 C48 C47 -1.8(6) . . . . ?
C44 C43 C48 C55 178.1(4) . . . . ?
C44 C43 P1 C36 -36.6(4) . . . . ?
C44 C43 P1 Th1 75.0(4) . . . . ?
C44 C45 C46 C47 -1.8(8) . . . . ?
C44 C45 C46 C52 -170.9(7) . . . . ?
C44 C45 C46 C52' 169.0(5) . . . . ?
C45 C44 C49 C50 49.1(5) . . . . ?
C45 C44 C49 C51 -72.8(5) . . . . ?
C45 C46 C47 C48 0.3(8) . . . . ?
C45 C46 C52 C53 104.5(10) . . . . ?
C45 C46 C52 C54 -22.3(12) . . . . ?
C45 C46 C52' C53' -170.8(6) . . . . ?
C45 C46 C52' C54' 69.2(8) . . . . ?
C46 C47 C48 C43 1.5(7) . . . . ?
C46 C47 C48 C55 -178.4(5) . . . . ?
C47 C46 C52 C53 -65.3(8) . . . . ?
C47 C46 C52 C54 167.9(7) . . . . ?
C47 C46 C52' C53' -2.2(12) . . . . ?
C47 C46 C52' C54' -122.2(8) . . . . ?
C47 C48 C55 C56 78.2(5) . . . . ?
C47 C48 C55 C57 -47.7(5) . . . . ?
C48 C43 C44 C45 0.4(6) . . . . ?
C48 C43 C44 C49 179.5(3) . . . . ?
C48 C43 P1 C36 147.9(3) . . . . ?
C48 C43 P1 Th1 -100.5(3) . . . . ?
C49 C44 C45 C46 -177.7(4) . . . . ?
C52 C46 C47 C48 172.2(5) . . . . ?
C52' C46 C47 C48 -167.6(7) . . . . ?
P1 C36 C37 C38 159.7(3) . . . . ?
P1 C36 C37 C42 -22.6(5) . . . . ?
P1 C43 C44 C45 -174.9(3) . . . . ?
P1 C43 C44 C49 4.2(6) . . . . ?
P1 C43 C48 C47 174.2(3) . . . . ?
P1 C43 C48 C55 -5.9(5) . . . . ?
Th1 C1 C2 C3 68.2(2) . . . . ?
Th1 C1 C5 C4 -68.6(3) . . . . ?
Th1 C1 C6 C7 -66.6(4) . . . . ?
Th1 C1 C6 C8 56.9(4) . . . . ?
Th1 C1 C6 C9 175.6(3) . . . . ?
Th1 C2 C3 C4 67.3(2) . . . . ?
Th1 C2 C3 C10 -120.8(3) . . . . ?
Th1 C3 C4 C5 71.2(3) . . . . ?
Th1 C3 C10 C11 -148.3(3) . . . . ?
Th1 C3 C10 C12 93.5(3) . . . . ?
Th1 C3 C10 C13 -28.3(4) . . . . ?
Th1 C4 C5 C1 72.6(3) . . . . ?
Th1 C14 C15 C16 -70.6(3) . . . . ?
Th1 C14 C18 C17 69.6(2) . . . . ?
Th1 C14 C19 C20 82.3(4) . . . . ?
Th1 C14 C19 C21 -41.9(5) . . . . ?
Th1 C14 C19 C22 -160.2(3) . . . . ?
Th1 C15 C16 C17 -67.2(2) . . . . ?
Th1 C15 C16 C23 123.9(3) . . . . ?
Th1 C16 C17 C18 -70.2(2) . . . . ?
Th1 C16 C23 C24 32.2(6) . . . . ?
Th1 C16 C23 C25 151.3(4) . . . . ?
Th1 C16 C23 C26 -90.5(4) . . . . ?
Th1 C17 C18 C14 -71.5(2) . . . . ?
Th1 C33 C34 C35 0.9(9) . . . . ?
Th1 C35 C36 C37 178.3(3) . . . . ?
Th1 C35 C36 P1 -12.8(3) . . . . ?

_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 1.309
_oxdiff_exptl_absorpt_empirical_full_min 0.810
####################################################################### 
# 
# 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_compound12
_database_code_depnum_ccdc_archive 'CCDC 1904629'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2018-03-07
_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         'C42 H65 Cl K P S2 Th, C3 H3'
_chemical_formula_sum            'C45 H68 Cl K P S2 Th'
_chemical_formula_weight         1010.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1S1P1Th1
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'
K K 0.3868 1.0657 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0344(6)
_cell_length_b                   14.3610(8)
_cell_length_c                   27.3883(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.605(5)
_cell_angle_gamma                90
_cell_volume                     4652.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3484
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      69.6300
_cell_measurement_theta_min      4.3720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.029
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81293
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.1118
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19129
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.232
_diffrn_reflns_theta_min         3.488
_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 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  35.00   1.00    5.00    --  -39.74  37.00 -60.00   99
  2  ω    -73.00 -16.00   1.00    5.00    --  -39.74 -37.00  60.00   57
  3  ω     95.00 129.00   1.00    5.00    --   39.74 178.00 -30.00   34
  4  ω     55.00 127.00   1.00    5.00    --   39.74-178.00 120.00   72
  5  ω     34.00  65.00   1.00   20.00    --  107.19-125.00 -90.00   31
  6  ω     95.00 121.00   1.00   20.00    --  107.19-125.00 -90.00   26
  7  ω     81.00 171.00   1.00   20.00    --  107.19  61.00  90.00   90
  8  ω    101.00 134.00   1.00   20.00    --  107.19 125.00  30.00   33
  9  ω    153.00 178.00   1.00   20.00    --  107.19 125.00  30.00   25
 10  ω    123.00 169.00   1.00   20.00    --  107.19 125.00-180.00   46
 11  ω     35.00 135.00   1.00   20.00    --  107.19 -61.00 -60.00  100
 12  ω     54.00 175.00   1.00   20.00    --  107.19   0.00  60.00  121
;
_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      -0.0075732000
_diffrn_orient_matrix_UB_12      0.0876116000
_diffrn_orient_matrix_UB_13      -0.0329144000
_diffrn_orient_matrix_UB_21      0.1113167000
_diffrn_orient_matrix_UB_22      0.0364392000
_diffrn_orient_matrix_UB_23      0.0311544000
_diffrn_orient_matrix_UB_31      0.0672116000
_diffrn_orient_matrix_UB_32      -0.0503229000
_diffrn_orient_matrix_UB_33      -0.0348296000
_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                6330
_reflns_number_total             9071
_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 1.171.39.32a (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         1.492
_refine_diff_density_min         -2.730
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9071
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.043
_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)+(0.0317P)²+4.8478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1435
_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:
 C34(H34), C37(H37), C40(H40)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C30(H30), C32(H32),
 C43(H43), C44(H44), C45(H45)
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), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_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 0.2667(9) 0.2917(9) 0.9189(4) 0.050(3) Uani 1 1 d . . . . .
C2 C 0.1819(9) 0.3489(8) 0.8911(4) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.1506 0.4009 0.9037 0.053 Uiso 1 1 calc R . . . .
C3 C 0.1513(9) 0.3169(10) 0.8420(4) 0.053(3) Uani 1 1 d . . . . .
C4 C 0.2176(11) 0.2362(9) 0.8392(5) 0.062(4) Uani 1 1 d . . . . .
H4 H 0.2157 0.1985 0.8115 0.074 Uiso 1 1 calc R . . . .
C5 C 0.2871(11) 0.2232(9) 0.8862(5) 0.061(4) Uani 1 1 d . . . . .
H5 H 0.3394 0.1753 0.8941 0.074 Uiso 1 1 calc R . . . .
C6 C 0.3020(11) 0.2975(11) 0.9754(5) 0.063(4) Uani 1 1 d . . . . .
C7 C 0.1999(14) 0.2932(13) 0.9983(5) 0.092(5) Uani 1 1 d . . . . .
H7A H 0.1583 0.3504 0.9921 0.138 Uiso 1 1 calc GR . . . .
H7B H 0.2220 0.2843 1.0335 0.138 Uiso 1 1 calc GR . . . .
H7C H 0.1531 0.2422 0.9843 0.138 Uiso 1 1 calc GR . . . .
C8 C 0.3646(14) 0.2038(12) 0.9911(6) 0.092(5) Uani 1 1 d . . . . .
H8A H 0.3113 0.1533 0.9857 0.138 Uiso 1 1 calc GR . . . .
H8B H 0.3985 0.2064 1.0257 0.138 Uiso 1 1 calc GR . . . .
H8C H 0.4222 0.1940 0.9717 0.138 Uiso 1 1 calc GR . . . .
C9 C 0.3779(16) 0.3747(14) 0.9926(5) 0.111(7) Uani 1 1 d . . . . .
H9A H 0.4245 0.3875 0.9685 0.166 Uiso 1 1 calc GR . . . .
H9B H 0.4249 0.3583 1.0237 0.166 Uiso 1 1 calc GR . . . .
H9C H 0.3343 0.4289 0.9971 0.166 Uiso 1 1 calc GR . . . .
C10 C 0.0468(9) 0.3474(13) 0.8055(5) 0.071(5) Uani 1 1 d . . . . .
C11 C 0.0337(10) 0.4506(13) 0.8035(6) 0.088(6) Uani 1 1 d . . . . .
H11A H 0.0484 0.4753 0.8366 0.132 Uiso 1 1 calc GR . . . .
H11B H -0.0420 0.4662 0.7877 0.132 Uiso 1 1 calc GR . . . .
H11C H 0.0862 0.4768 0.7848 0.132 Uiso 1 1 calc GR . . . .
C12 C 0.0456(13) 0.3137(16) 0.7532(5) 0.112(8) Uani 1 1 d . . . . .
H12A H 0.1122 0.3354 0.7422 0.169 Uiso 1 1 calc GR . . . .
H12B H -0.0203 0.3375 0.7316 0.169 Uiso 1 1 calc GR . . . .
H12C H 0.0440 0.2469 0.7526 0.169 Uiso 1 1 calc GR . . . .
C13 C -0.0557(10) 0.3043(12) 0.8244(6) 0.079(5) Uani 1 1 d . . . . .
H13A H -0.0481 0.2378 0.8258 0.119 Uiso 1 1 calc GR . . . .
H13B H -0.1242 0.3207 0.8022 0.119 Uiso 1 1 calc GR . . . .
H13C H -0.0582 0.3279 0.8570 0.119 Uiso 1 1 calc GR . . . .
C14 C 0.5790(8) 0.2722(9) 0.8604(5) 0.052(3) Uani 1 1 d . . . . .
C15 C 0.5984(8) 0.3468(9) 0.8292(5) 0.049(3) Uani 1 1 d . . . . .
H15 H 0.6046 0.3406 0.7960 0.059 Uiso 1 1 calc R . . . .
C16 C 0.6067(8) 0.4304(8) 0.8551(4) 0.044(2) Uani 1 1 d . . . . .
C17 C 0.5908(9) 0.4121(8) 0.9038(4) 0.046(3) Uani 1 1 d . . . . .
H17 H 0.5911 0.4555 0.9290 0.056 Uiso 1 1 calc R . . . .
C18 C 0.5739(9) 0.3121(9) 0.9072(4) 0.054(3) Uani 1 1 d . . . . .
H18 H 0.5619 0.2800 0.9353 0.065 Uiso 1 1 calc R . . . .
C19 C 0.5901(11) 0.1692(8) 0.8503(5) 0.056(3) Uani 1 1 d . . . . .
C20 C 0.5889(12) 0.1117(10) 0.8968(5) 0.072(4) Uani 1 1 d . . . . .
H20A H 0.6569 0.1232 0.9204 0.108 Uiso 1 1 calc GR . . . .
H20B H 0.5845 0.0468 0.8883 0.108 Uiso 1 1 calc GR . . . .
H20C H 0.5246 0.1288 0.9110 0.108 Uiso 1 1 calc GR . . . .
C21 C 0.7029(11) 0.1534(11) 0.8345(6) 0.082(5) Uani 1 1 d . . . . .
H21A H 0.7024 0.1828 0.8029 0.123 Uiso 1 1 calc GR . . . .
H21B H 0.7155 0.0878 0.8316 0.123 Uiso 1 1 calc GR . . . .
H21C H 0.7622 0.1797 0.8588 0.123 Uiso 1 1 calc GR . . . .
C22 C 0.4948(10) 0.1347(9) 0.8084(5) 0.064(3) Uani 1 1 d . . . . .
H22A H 0.4232 0.1411 0.8188 0.096 Uiso 1 1 calc GR . . . .
H22B H 0.5073 0.0705 0.8014 0.096 Uiso 1 1 calc GR . . . .
H22C H 0.4946 0.1712 0.7790 0.096 Uiso 1 1 calc GR . . . .
C23 C 0.6567(9) 0.5228(9) 0.8383(4) 0.051(3) Uani 1 1 d . . . . .
C24 C 0.7806(9) 0.5261(11) 0.8669(5) 0.070(4) Uani 1 1 d . . . . .
H24A H 0.7809 0.5330 0.9018 0.105 Uiso 1 1 calc GR . . . .
H24B H 0.8190 0.5780 0.8554 0.105 Uiso 1 1 calc GR . . . .
H24C H 0.8185 0.4694 0.8612 0.105 Uiso 1 1 calc GR . . . .
C25 C 0.6541(10) 0.5250(10) 0.7829(5) 0.060(3) Uani 1 1 d . . . . .
H25A H 0.6914 0.4708 0.7733 0.091 Uiso 1 1 calc GR . . . .
H25B H 0.6921 0.5799 0.7745 0.091 Uiso 1 1 calc GR . . . .
H25C H 0.5770 0.5258 0.7656 0.091 Uiso 1 1 calc GR . . . .
C26 C 0.5959(9) 0.6074(8) 0.8529(4) 0.049(3) Uani 1 1 d . . . . .
H26A H 0.5208 0.6097 0.8335 0.074 Uiso 1 1 calc GR . . . .
H26B H 0.6363 0.6627 0.8469 0.074 Uiso 1 1 calc GR . . . .
H26C H 0.5918 0.6038 0.8875 0.074 Uiso 1 1 calc GR . . . .
C27 C 0.3425(9) 0.4396(8) 0.7275(4) 0.045(2) Uani 1 1 d . . . . .
C28 C 0.3564(10) 0.3772(8) 0.6315(4) 0.051(3) Uani 1 1 d . . . . .
C29 C 0.4587(11) 0.3319(9) 0.6278(4) 0.057(3) Uani 1 1 d . . . . .
C30 C 0.4555(11) 0.2585(9) 0.5936(5) 0.060(3) Uani 1 1 d . . . . .
H30 H 0.5231 0.2290 0.5912 0.072 Uiso 1 1 calc R . . . .
C31 C 0.3588(11) 0.2280(9) 0.5637(4) 0.054(3) Uani 1 1 d . . . . .
C32 C 0.2591(10) 0.2731(10) 0.5678(4) 0.055(3) Uani 1 1 d . . . . .
H32 H 0.1919 0.2537 0.5480 0.066 Uiso 1 1 calc R . . . .
C33 C 0.2564(11) 0.3465(9) 0.6008(4) 0.055(3) Uani 1 1 d . . . . .
C34 C 0.5722(13) 0.3606(12) 0.6583(6) 0.084(5) Uani 1 1 d . . . . .
H34 H 0.5568 0.4106 0.6805 0.101 Uiso 1 1 calc R . . . .
C35 C 0.6300(11) 0.2855(13) 0.6904(5) 0.084(5) Uani 1 1 d . . . . .
H35A H 0.5781 0.2580 0.7089 0.125 Uiso 1 1 calc GR . . . .
H35B H 0.6933 0.3110 0.7129 0.125 Uiso 1 1 calc GR . . . .
H35C H 0.6560 0.2388 0.6701 0.125 Uiso 1 1 calc GR . . . .
C36 C 0.649(2) 0.399(2) 0.6277(8) 0.24(2) Uani 1 1 d . . . . .
H36A H 0.6624 0.3540 0.6037 0.356 Uiso 1 1 calc GR . . . .
H36B H 0.7199 0.4153 0.6486 0.356 Uiso 1 1 calc GR . . . .
H36C H 0.6164 0.4542 0.6109 0.356 Uiso 1 1 calc GR . . . .
C37 C 0.3531(13) 0.1494(11) 0.5258(5) 0.071(4) Uani 1 1 d . . . . .
H37 H 0.2767 0.1231 0.5217 0.086 Uiso 1 1 calc R . . . .
C38 C 0.4332(13) 0.0729(10) 0.5454(5) 0.074(4) Uani 1 1 d . . . . .
H38A H 0.5095 0.0939 0.5470 0.111 Uiso 1 1 calc GR . . . .
H38B H 0.4193 0.0199 0.5238 0.111 Uiso 1 1 calc GR . . . .
H38C H 0.4222 0.0558 0.5781 0.111 Uiso 1 1 calc GR . . . .
C39 C 0.3671(12) 0.1859(12) 0.4762(5) 0.076(4) Uani 1 1 d . . . . .
H39A H 0.3064 0.2280 0.4639 0.114 Uiso 1 1 calc GR . . . .
H39B H 0.3659 0.1350 0.4534 0.114 Uiso 1 1 calc GR . . . .
H39C H 0.4379 0.2181 0.4793 0.114 Uiso 1 1 calc GR . . . .
C40 C 0.1426(12) 0.3919(10) 0.6020(5) 0.071(4) Uani 1 1 d . . . . .
H40 H 0.1562 0.4429 0.6261 0.085 Uiso 1 1 calc R . . . .
C41 C 0.0931(13) 0.4349(12) 0.5513(6) 0.091(5) Uani 1 1 d . . . . .
H41A H 0.1425 0.4830 0.5437 0.136 Uiso 1 1 calc GR . . . .
H41B H 0.0201 0.4609 0.5524 0.136 Uiso 1 1 calc GR . . . .
H41C H 0.0856 0.3875 0.5262 0.136 Uiso 1 1 calc GR . . . .
C42 C 0.0615(11) 0.3250(11) 0.6197(5) 0.070(4) Uani 1 1 d . . . . .
H42A H 0.0413 0.2767 0.5955 0.105 Uiso 1 1 calc GR . . . .
H42B H -0.0053 0.3580 0.6242 0.105 Uiso 1 1 calc GR . . . .
H42C H 0.0969 0.2979 0.6508 0.105 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.3467(2) 0.54095(19) 0.89798(9) 0.0445(6) Uani 1 1 d . . . . .
K1 K 0.1899(3) 0.66692(19) 0.82979(9) 0.0637(7) Uani 1 1 d . . . . .
P1 P 0.3538(4) 0.4823(2) 0.67032(11) 0.0628(9) Uani 1 1 d . . . . .
S1 S 0.3318(2) 0.5205(2) 0.77496(9) 0.0458(6) Uani 1 1 d . . . . .
S2 S 0.3453(3) 0.3245(2) 0.74657(10) 0.0509(7) Uani 1 1 d . . . . .
Th1 Th 0.37642(3) 0.38023(3) 0.84783(2) 0.03833(10) Uani 1 1 d . . . . .
C43 C 0.473(2) 0.427(2) 0.4663(11) 0.163(13) Uani 1 1 d . . . . .
H43 H 0.4521 0.3779 0.4443 0.195 Uiso 1 1 calc R . . . .
C44 C 0.403(2) 0.454(2) 0.4988(12) 0.152(13) Uani 1 1 d . . . . .
H44 H 0.3351 0.4221 0.4977 0.182 Uiso 1 1 calc R . . . .
C45 C 0.428(2) 0.528(2) 0.5333(11) 0.141(11) Uani 1 1 d . . . . .
H45 H 0.3798 0.5447 0.5546 0.169 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(16) . ?
C1 C5 1.383(17) . ?
C1 C6 1.529(17) . ?
C1 Th1 2.845(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.405(15) . ?
C2 Th1 2.847(9) . ?
C3 C4 1.417(18) . ?
C3 C10 1.520(18) . ?
C3 Th1 2.834(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.412(19) . ?
C4 Th1 2.797(11) . ?
C5 H5 0.9300 . ?
C5 Th1 2.786(12) . ?
C6 C7 1.482(17) . ?
C6 C8 1.56(2) . ?
C6 C9 1.46(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 1.49(2) . ?
C10 C12 1.508(17) . ?
C10 C13 1.551(17) . ?
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 1.415(16) . ?
C14 C18 1.417(18) . ?
C14 C19 1.515(17) . ?
C14 Th1 2.856(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(16) . ?
C15 Th1 2.851(10) . ?
C16 C17 1.406(16) . ?
C16 C23 1.561(15) . ?
C16 Th1 2.835(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.455(17) . ?
C17 Th1 2.786(11) . ?
C18 H18 0.9300 . ?
C18 Th1 2.798(11) . ?
C19 C20 1.520(17) . ?
C19 C21 1.516(16) . ?
C19 C22 1.546(17) . ?
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 1.552(15) . ?
C23 C25 1.513(16) . ?
C23 C26 1.511(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 P1 1.710(11) . ?
C27 S1 1.766(11) . ?
C27 S2 1.732(11) . ?
C28 C29 1.413(17) . ?
C28 C33 1.406(17) . ?
C28 K1 3.282(12) 2_546 ?
C28 P1 1.850(12) . ?
C29 C30 1.406(17) . ?
C29 C34 1.521(18) . ?
C29 K1 3.306(13) 2_546 ?
C30 H30 0.9300 . ?
C30 C31 1.365(18) . ?
C30 K1 3.248(12) 2_546 ?
C31 C32 1.387(17) . ?
C31 C37 1.527(17) . ?
C31 K1 3.202(11) 2_546 ?
C32 H32 0.9300 . ?
C32 C33 1.391(16) . ?
C32 K1 3.151(12) 2_546 ?
C33 C40 1.523(18) . ?
C33 K1 3.198(13) 2_546 ?
C34 H34 0.9800 . ?
C34 C35 1.48(2) . ?
C34 C36 1.47(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9800 . ?
C37 C38 1.494(19) . ?
C37 C39 1.497(18) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.537(19) . ?
C40 C42 1.512(18) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
Cl1 K1 3.004(4) . ?
Cl1 Th1 2.743(3) . ?
K1 C28 3.282(12) 2_556 ?
K1 C29 3.306(13) 2_556 ?
K1 C30 3.248(12) 2_556 ?
K1 C31 3.202(11) 2_556 ?
K1 C32 3.151(12) 2_556 ?
K1 C33 3.198(13) 2_556 ?
K1 S1 3.246(4) . ?
K1 S2 3.057(4) 2_556 ?
S1 Th1 2.817(3) . ?
S2 K1 3.057(4) 2_546 ?
S2 Th1 2.845(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.39(4) . ?
C43 C45 1.35(3) 3_666 ?
C44 H44 0.9300 . ?
C44 C45 1.42(4) . ?
C45 C43 1.35(3) 3_666 ?
C45 H45 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 123.4(11) . . ?
C2 C1 Th1 75.7(6) . . ?
C5 C1 C2 105.1(11) . . ?
C5 C1 C6 130.1(12) . . ?
C5 C1 Th1 73.4(7) . . ?
C6 C1 Th1 126.1(8) . . ?
C1 C2 H2 124.4 . . ?
C1 C2 Th1 75.5(6) . . ?
C3 C2 C1 111.1(11) . . ?
C3 C2 H2 124.4 . . ?
C3 C2 Th1 75.1(6) . . ?
Th1 C2 H2 116.6 . . ?
C2 C3 C4 105.5(11) . . ?
C2 C3 C10 125.0(11) . . ?
C2 C3 Th1 76.2(6) . . ?
C4 C3 C10 127.4(12) . . ?
C4 C3 Th1 74.0(6) . . ?
C10 C3 Th1 127.7(9) . . ?
C3 C4 H4 126.1 . . ?
C3 C4 Th1 76.9(7) . . ?
C5 C4 C3 107.7(11) . . ?
C5 C4 H4 126.1 . . ?
C5 C4 Th1 74.9(7) . . ?
Th1 C4 H4 114.4 . . ?
C1 C5 C4 110.5(11) . . ?
C1 C5 H5 124.8 . . ?
C1 C5 Th1 78.2(7) . . ?
C4 C5 H5 124.8 . . ?
C4 C5 Th1 75.8(7) . . ?
Th1 C5 H5 113.2 . . ?
C1 C6 C8 105.2(12) . . ?
C7 C6 C1 109.2(12) . . ?
C7 C6 C8 104.0(13) . . ?
C9 C6 C1 114.2(11) . . ?
C9 C6 C7 114.4(14) . . ?
C9 C6 C8 108.9(13) . . ?
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 C13 106.2(12) . . ?
C11 C10 C3 112.3(12) . . ?
C11 C10 C12 107.5(16) . . ?
C11 C10 C13 108.8(12) . . ?
C12 C10 C3 113.2(12) . . ?
C12 C10 C13 108.7(12) . . ?
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 106.2(11) . . ?
C15 C14 C19 126.8(12) . . ?
C15 C14 Th1 75.4(6) . . ?
C18 C14 C19 125.5(12) . . ?
C18 C14 Th1 73.2(7) . . ?
C19 C14 Th1 127.6(8) . . ?
C14 C15 H15 124.7 . . ?
C14 C15 Th1 75.9(6) . . ?
C16 C15 C14 110.6(11) . . ?
C16 C15 H15 124.7 . . ?
C16 C15 Th1 75.2(6) . . ?
Th1 C15 H15 116.0 . . ?
C15 C16 C17 108.2(10) . . ?
C15 C16 C23 125.5(10) . . ?
C15 C16 Th1 76.5(6) . . ?
C17 C16 C23 124.5(10) . . ?
C17 C16 Th1 73.6(6) . . ?
C23 C16 Th1 128.4(7) . . ?
C16 C17 H17 126.5 . . ?
C16 C17 C18 107.0(10) . . ?
C16 C17 Th1 77.5(6) . . ?
C18 C17 H17 126.5 . . ?
C18 C17 Th1 75.4(6) . . ?
Th1 C17 H17 113.2 . . ?
C14 C18 C17 108.1(11) . . ?
C14 C18 H18 125.9 . . ?
C14 C18 Th1 77.8(6) . . ?
C17 C18 H18 125.9 . . ?
C17 C18 Th1 74.4(7) . . ?
Th1 C18 H18 114.1 . . ?
C14 C19 C20 111.3(11) . . ?
C14 C19 C21 108.1(11) . . ?
C14 C19 C22 111.7(10) . . ?
C20 C19 C22 109.1(11) . . ?
C21 C19 C20 107.7(11) . . ?
C21 C19 C22 108.8(11) . . ?
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 . . ?
C24 C23 C16 105.3(10) . . ?
C25 C23 C16 112.1(10) . . ?
C25 C23 C24 110.3(9) . . ?
C26 C23 C16 111.9(9) . . ?
C26 C23 C24 108.0(10) . . ?
C26 C23 C25 109.1(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 . . ?
P1 C27 S1 117.8(7) . . ?
P1 C27 S2 128.2(7) . . ?
S2 C27 S1 113.9(6) . . ?
C29 C28 K1 78.6(7) . 2_546 ?
C29 C28 P1 121.6(9) . . ?
C33 C28 C29 118.3(11) . . ?
C33 C28 K1 74.2(7) . 2_546 ?
C33 C28 P1 119.8(9) . . ?
P1 C28 K1 122.9(4) . 2_546 ?
C28 C29 C34 122.8(12) . . ?
C28 C29 K1 76.6(7) . 2_546 ?
C30 C29 C28 118.4(12) . . ?
C30 C29 C34 118.8(13) . . ?
C30 C29 K1 75.3(7) . 2_546 ?
C34 C29 K1 119.3(9) . 2_546 ?
C29 C30 H30 118.1 . . ?
C29 C30 K1 79.9(7) . 2_546 ?
C31 C30 C29 123.7(12) . . ?
C31 C30 H30 118.1 . . ?
C31 C30 K1 75.9(7) . 2_546 ?
K1 C30 H30 116.4 2_546 . ?
C30 C31 C32 117.2(11) . . ?
C30 C31 C37 124.9(12) . . ?
C30 C31 K1 79.7(7) . 2_546 ?
C32 C31 C37 118.0(12) . . ?
C32 C31 K1 75.3(7) . 2_546 ?
C37 C31 K1 115.0(8) . 2_546 ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 122.0(11) . . ?
C31 C32 K1 79.4(7) . 2_546 ?
C33 C32 H32 119.0 . . ?
C33 C32 K1 79.3(7) . 2_546 ?
K1 C32 H32 112.4 2_546 . ?
C28 C33 C40 121.8(11) . . ?
C28 C33 K1 80.8(7) . 2_546 ?
C32 C33 C28 120.4(12) . . ?
C32 C33 C40 117.8(12) . . ?
C32 C33 K1 75.4(7) . 2_546 ?
C40 C33 K1 114.6(8) . 2_546 ?
C29 C34 H34 106.7 . . ?
C35 C34 C29 113.9(14) . . ?
C35 C34 H34 106.7 . . ?
C36 C34 C29 112.8(14) . . ?
C36 C34 H34 106.7 . . ?
C36 C34 C35 109.6(17) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37 106.8 . . ?
C38 C37 C31 110.7(12) . . ?
C38 C37 H37 106.8 . . ?
C38 C37 C39 114.3(12) . . ?
C39 C37 C31 111.1(13) . . ?
C39 C37 H37 106.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 H40 107.3 . . ?
C33 C40 C41 110.6(11) . . ?
C41 C40 H40 107.3 . . ?
C42 C40 C33 111.9(12) . . ?
C42 C40 H40 107.3 . . ?
C42 C40 C41 112.3(13) . . ?
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 . . ?
Th1 Cl1 K1 108.68(9) . . ?
C28 K1 C29 24.8(3) 2_556 2_556 ?
C30 K1 C28 43.5(3) 2_556 2_556 ?
C30 K1 C29 24.7(3) 2_556 2_556 ?
C31 K1 C28 51.9(3) 2_556 2_556 ?
C31 K1 C29 44.1(3) 2_556 2_556 ?
C31 K1 C30 24.4(3) 2_556 2_556 ?
C31 K1 S1 143.1(2) 2_556 . ?
C32 K1 C28 44.3(3) 2_556 2_556 ?
C32 K1 C29 50.9(3) 2_556 2_556 ?
C32 K1 C30 43.0(3) 2_556 2_556 ?
C32 K1 C31 25.2(3) 2_556 2_556 ?
C32 K1 C33 25.3(3) 2_556 2_556 ?
C32 K1 S1 133.8(3) 2_556 . ?
C33 K1 C28 25.0(3) 2_556 2_556 ?
C33 K1 C29 43.6(3) 2_556 2_556 ?
C33 K1 C30 50.4(3) 2_556 2_556 ?
C33 K1 C31 44.6(3) 2_556 2_556 ?
C33 K1 S1 137.0(3) 2_556 . ?
Cl1 K1 C28 118.5(2) . 2_556 ?
Cl1 K1 C29 122.1(2) . 2_556 ?
Cl1 K1 C30 101.2(3) . 2_556 ?
Cl1 K1 C31 78.4(2) . 2_556 ?
Cl1 K1 C32 75.0(2) . 2_556 ?
Cl1 K1 C33 94.6(2) . 2_556 ?
Cl1 K1 S1 64.78(8) . . ?
Cl1 K1 S2 149.68(14) . 2_556 ?
S1 K1 C28 151.7(2) . 2_556 ?
S1 K1 C29 172.6(2) . 2_556 ?
S1 K1 C30 162.4(3) . 2_556 ?
S2 K1 C28 61.9(2) 2_556 2_556 ?
S2 K1 C29 72.2(2) 2_556 2_556 ?
S2 K1 C30 96.8(3) 2_556 2_556 ?
S2 K1 C31 113.2(2) 2_556 2_556 ?
S2 K1 C32 103.3(3) 2_556 2_556 ?
S2 K1 C33 78.3(2) 2_556 2_556 ?
S2 K1 S1 100.45(10) 2_556 . ?
C27 P1 C28 104.2(5) . . ?
C27 S1 K1 152.0(4) . . ?
C27 S1 Th1 91.2(4) . . ?
Th1 S1 K1 100.56(9) . . ?
C27 S2 K1 120.5(4) . 2_546 ?
C27 S2 Th1 91.0(4) . . ?
Th1 S2 K1 148.44(12) . 2_546 ?
C1 Th1 C2 28.8(3) . . ?
C1 Th1 C15 128.0(3) . . ?
C2 Th1 C15 156.5(3) . . ?
C3 Th1 C1 48.4(3) . . ?
C3 Th1 C2 28.6(3) . . ?
C3 Th1 C15 148.5(4) . . ?
C3 Th1 C16 176.0(4) . . ?
C3 Th1 S2 84.3(2) . . ?
C4 Th1 C1 48.0(4) . . ?
C4 Th1 C2 46.9(3) . . ?
C4 Th1 C3 29.1(4) . . ?
C4 Th1 C15 120.6(4) . . ?
C4 Th1 C16 146.9(4) . . ?
C4 Th1 C18 106.5(4) . . ?
C4 Th1 S1 115.5(3) . . ?
C4 Th1 S2 75.2(3) . . ?
C5 Th1 C1 28.4(3) . . ?
C5 Th1 C2 46.5(3) . . ?
C5 Th1 C3 48.0(4) . . ?
C5 Th1 C4 29.3(4) . . ?
C5 Th1 C15 111.7(3) . . ?
C5 Th1 C16 128.3(4) . . ?
C5 Th1 C17 107.9(4) . . ?
C5 Th1 C18 81.0(4) . . ?
C5 Th1 S1 144.1(3) . . ?
C5 Th1 S2 98.6(3) . . ?
C16 Th1 C1 129.5(3) . . ?
C16 Th1 C2 151.5(3) . . ?
C16 Th1 C15 28.3(3) . . ?
C16 Th1 S2 95.3(2) . . ?
C17 Th1 C1 101.3(3) . . ?
C17 Th1 C2 123.1(3) . . ?
C17 Th1 C3 149.6(3) . . ?
C17 Th1 C4 135.8(4) . . ?
C17 Th1 C15 47.4(3) . . ?
C17 Th1 C16 29.0(3) . . ?
C17 Th1 C18 30.2(3) . . ?
C17 Th1 S1 108.0(2) . . ?
C17 Th1 S2 121.7(2) . . ?
C18 Th1 C1 84.1(3) . . ?
C18 Th1 C2 112.3(3) . . ?
C18 Th1 C3 128.4(4) . . ?
C18 Th1 C15 47.3(3) . . ?
C18 Th1 C16 48.2(3) . . ?
C18 Th1 S1 133.8(3) . . ?
C18 Th1 S2 114.4(3) . . ?
Cl1 Th1 C1 85.0(3) . . ?
Cl1 Th1 C2 74.4(2) . . ?
Cl1 Th1 C3 95.0(3) . . ?
Cl1 Th1 C4 121.0(3) . . ?
Cl1 Th1 C5 113.4(2) . . ?
Cl1 Th1 C15 116.4(3) . . ?
Cl1 Th1 C16 88.1(2) . . ?
Cl1 Th1 C17 77.3(2) . . ?
Cl1 Th1 C18 100.3(3) . . ?
Cl1 Th1 S1 74.20(8) . . ?
Cl1 Th1 S2 135.99(8) . . ?
S1 Th1 C1 138.8(2) . . ?
S1 Th1 C2 110.1(2) . . ?
S1 Th1 C3 97.7(3) . . ?
S1 Th1 C15 93.2(3) . . ?
S1 Th1 C16 85.6(2) . . ?
S1 Th1 S2 62.40(8) . . ?
S2 Th1 C1 123.2(3) . . ?
S2 Th1 C2 113.0(2) . . ?
S2 Th1 C15 74.8(3) . . ?
C44 C43 H43 120.1 . . ?
C45 C43 H43 120.1 3_666 . ?
C45 C43 C44 120(3) 3_666 . ?
C43 C44 H44 118.2 . . ?
C43 C44 C45 124(3) . . ?
C45 C44 H44 118.2 . . ?
C43 C45 C44 117(3) 3_666 . ?
C43 C45 H45 121.7 3_666 . ?
C44 C45 H45 121.7 . . ?

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 1.1(13) . . . . ?
C1 C2 C3 C10 165.7(12) . . . . ?
C1 C2 C3 Th1 -67.6(8) . . . . ?
C2 C1 C5 C4 -0.2(13) . . . . ?
C2 C1 C5 Th1 69.6(8) . . . . ?
C2 C1 C6 C7 50.6(18) . . . . ?
C2 C1 C6 C8 161.7(12) . . . . ?
C2 C1 C6 C9 -78.9(17) . . . . ?
C2 C3 C4 C5 -1.1(13) . . . . ?
C2 C3 C4 Th1 -70.3(8) . . . . ?
C2 C3 C10 C11 48.6(17) . . . . ?
C2 C3 C10 C12 170.6(14) . . . . ?
C2 C3 C10 C13 -70.3(18) . . . . ?
C3 C4 C5 C1 0.8(14) . . . . ?
C3 C4 C5 Th1 -70.5(8) . . . . ?
C4 C3 C10 C11 -150.2(13) . . . . ?
C4 C3 C10 C12 -28(2) . . . . ?
C4 C3 C10 C13 91.0(14) . . . . ?
C5 C1 C2 C3 -0.6(13) . . . . ?
C5 C1 C2 Th1 -68.0(8) . . . . ?
C5 C1 C6 C7 -114.0(15) . . . . ?
C5 C1 C6 C8 -2.9(18) . . . . ?
C5 C1 C6 C9 116.4(17) . . . . ?
C6 C1 C2 C3 -168.5(11) . . . . ?
C6 C1 C2 Th1 124.1(12) . . . . ?
C6 C1 C5 C4 166.6(12) . . . . ?
C6 C1 C5 Th1 -123.6(13) . . . . ?
C10 C3 C4 C5 -165.2(12) . . . . ?
C10 C3 C4 Th1 125.6(12) . . . . ?
C14 C15 C16 C17 -1.0(13) . . . . ?
C14 C15 C16 C23 163.9(10) . . . . ?
C14 C15 C16 Th1 -68.4(8) . . . . ?
C15 C14 C18 C17 -0.1(12) . . . . ?
C15 C14 C18 Th1 68.8(7) . . . . ?
C15 C14 C19 C20 166.9(11) . . . . ?
C15 C14 C19 C21 48.8(17) . . . . ?
C15 C14 C19 C22 -70.9(15) . . . . ?
C15 C16 C17 C18 0.9(12) . . . . ?
C15 C16 C17 Th1 -69.3(7) . . . . ?
C15 C16 C23 C24 -97.6(13) . . . . ?
C15 C16 C23 C25 22.4(16) . . . . ?
C15 C16 C23 C26 145.3(11) . . . . ?
C16 C17 C18 C14 -0.5(13) . . . . ?
C16 C17 C18 Th1 -71.7(8) . . . . ?
C17 C16 C23 C24 64.9(14) . . . . ?
C17 C16 C23 C25 -175.1(10) . . . . ?
C17 C16 C23 C26 -52.2(14) . . . . ?
C18 C14 C15 C16 0.7(12) . . . . ?
C18 C14 C15 Th1 -67.3(7) . . . . ?
C18 C14 C19 C20 3.1(16) . . . . ?
C18 C14 C19 C21 -115.1(13) . . . . ?
C18 C14 C19 C22 125.3(12) . . . . ?
C19 C14 C15 C16 -165.7(11) . . . . ?
C19 C14 C15 Th1 126.4(12) . . . . ?
C19 C14 C18 C17 166.5(10) . . . . ?
C19 C14 C18 Th1 -124.6(11) . . . . ?
C23 C16 C17 C18 -164.1(10) . . . . ?
C23 C16 C17 Th1 125.6(10) . . . . ?
C28 C29 C30 C31 -0.2(19) . . . . ?
C28 C29 C30 K1 -65.6(10) . . . 2_546 ?
C28 C29 C34 C35 120.8(15) . . . . ?
C28 C29 C34 C36 -113(2) . . . . ?
C28 C33 C40 C41 118.2(14) . . . . ?
C28 C33 C40 C42 -115.8(13) . . . . ?
C29 C28 C33 C32 0.3(17) . . . . ?
C29 C28 C33 C40 -179.4(12) . . . . ?
C29 C28 C33 K1 67.3(10) . . . 2_546 ?
C29 C28 P1 C27 -89.3(10) . . . . ?
C29 C30 C31 C32 0.2(19) . . . . ?
C29 C30 C31 C37 179.2(12) . . . . ?
C29 C30 C31 K1 -67.4(12) . . . 2_546 ?
C30 C29 C34 C35 -60.6(19) . . . . ?
C30 C29 C34 C36 65(2) . . . . ?
C30 C31 C32 C33 0.1(19) . . . . ?
C30 C31 C32 K1 -70.0(10) . . . 2_546 ?
C30 C31 C37 C38 38.1(18) . . . . ?
C30 C31 C37 C39 -90.0(16) . . . . ?
C31 C32 C33 C28 -0.3(19) . . . . ?
C31 C32 C33 C40 179.4(12) . . . . ?
C31 C32 C33 K1 -70.2(11) . . . 2_546 ?
C32 C31 C37 C38 -142.9(12) . . . . ?
C32 C31 C37 C39 89.0(15) . . . . ?
C32 C33 C40 C41 -61.5(17) . . . . ?
C32 C33 C40 C42 64.5(16) . . . . ?
C33 C28 C29 C30 0.0(17) . . . . ?
C33 C28 C29 C34 178.6(12) . . . . ?
C33 C28 C29 K1 -64.9(10) . . . 2_546 ?
C33 C28 P1 C27 97.5(10) . . . . ?
C34 C29 C30 C31 -178.9(13) . . . . ?
C34 C29 C30 K1 115.7(12) . . . 2_546 ?
C37 C31 C32 C33 -179.0(12) . . . . ?
C37 C31 C32 K1 110.9(10) . . . 2_546 ?
K1 C28 C29 C30 64.9(11) 2_546 . . . ?
K1 C28 C29 C34 -116.5(13) 2_546 . . . ?
K1 C28 C33 C32 -67.0(11) 2_546 . . . ?
K1 C28 C33 C40 113.3(12) 2_546 . . . ?
K1 C28 P1 C27 7.7(8) 2_546 . . . ?
K1 C29 C30 C31 65.4(12) 2_546 . . . ?
K1 C29 C34 C35 28.1(17) 2_546 . . . ?
K1 C29 C34 C36 153.9(18) 2_546 . . . ?
K1 C30 C31 C32 67.5(10) 2_546 . . . ?
K1 C30 C31 C37 -113.4(12) 2_546 . . . ?
K1 C31 C32 C33 70.1(11) 2_546 . . . ?
K1 C31 C37 C38 -56.8(14) 2_546 . . . ?
K1 C31 C37 C39 175.1(9) 2_546 . . . ?
K1 C32 C33 C28 69.9(11) 2_546 . . . ?
K1 C32 C33 C40 -110.4(11) 2_546 . . . ?
K1 C33 C40 C41 -147.4(10) 2_546 . . . ?
K1 C33 C40 C42 -21.4(13) 2_546 . . . ?
P1 C27 S1 K1 78.4(10) . . . . ?
P1 C27 S1 Th1 -166.2(6) . . . . ?
P1 C27 S2 K1 -16.3(10) . . . 2_546 ?
P1 C27 S2 Th1 166.0(8) . . . . ?
P1 C28 C29 C30 -173.4(9) . . . . ?
P1 C28 C29 C34 5.3(17) . . . . ?
P1 C28 C29 K1 121.8(7) . . . 2_546 ?
P1 C28 C33 C32 173.8(9) . . . . ?
P1 C28 C33 C40 -5.9(16) . . . . ?
P1 C28 C33 K1 -119.2(7) . . . 2_546 ?
S1 C27 P1 C28 -177.6(6) . . . . ?
S1 C27 S2 K1 166.3(4) . . . 2_546 ?
S1 C27 S2 Th1 -11.4(6) . . . . ?
S2 C27 P1 C28 5.1(10) . . . . ?
S2 C27 S1 K1 -103.9(9) . . . . ?
S2 C27 S1 Th1 11.5(6) . . . . ?
Th1 C1 C2 C3 67.4(8) . . . . ?
Th1 C1 C5 C4 -69.8(8) . . . . ?
Th1 C1 C6 C7 147.2(10) . . . . ?
Th1 C1 C6 C8 -101.7(12) . . . . ?
Th1 C1 C6 C9 17.7(18) . . . . ?
Th1 C2 C3 C4 68.7(8) . . . . ?
Th1 C2 C3 C10 -126.7(13) . . . . ?
Th1 C3 C4 C5 69.2(8) . . . . ?
Th1 C3 C10 C11 -51.5(14) . . . . ?
Th1 C3 C10 C12 70.5(18) . . . . ?
Th1 C3 C10 C13 -170.3(9) . . . . ?
Th1 C4 C5 C1 71.3(9) . . . . ?
Th1 C14 C15 C16 68.0(8) . . . . ?
Th1 C14 C18 C17 -68.9(8) . . . . ?
Th1 C14 C19 C20 -92.7(13) . . . . ?
Th1 C14 C19 C21 149.1(9) . . . . ?
Th1 C14 C19 C22 29.5(15) . . . . ?
Th1 C15 C16 C17 67.4(7) . . . . ?
Th1 C15 C16 C23 -127.8(10) . . . . ?
Th1 C16 C17 C18 70.2(8) . . . . ?
Th1 C16 C23 C24 161.0(8) . . . . ?
Th1 C16 C23 C25 -79.0(12) . . . . ?
Th1 C16 C23 C26 43.9(14) . . . . ?
Th1 C17 C18 C14 71.2(8) . . . . ?
C43 C44 C45 C43 0(4) . . . 3_666 ?
C45 C43 C44 C45 0(4) 3_666 . . . ?

_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 1.236
_oxdiff_exptl_absorpt_empirical_full_min 0.738
####################################################################### 
# 
# 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_compound14
_database_code_depnum_ccdc_archive 'CCDC 1904634'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2017-08-29
_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         'C33 H51 N2 Th, C15 H24 P'
_chemical_formula_sum            'C48 H75 N2 P Th'
_chemical_formula_weight         943.11
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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                   10.6048(7)
_cell_length_b                   14.0877(11)
_cell_length_c                   17.0948(11)
_cell_angle_alpha                79.425(6)
_cell_angle_beta                 88.351(5)
_cell_angle_gamma                70.872(6)
_cell_volume                     2370.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7482
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.0060
_cell_measurement_theta_min      3.8430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (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    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.3
_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  0.0607
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22442
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.780
_diffrn_reflns_theta_min         3.313
_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 0.998
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  36.00   1.00    2.00    --   12.76 -57.00  30.00   95
  2  ω     -9.00  24.00   1.00    2.00    --   12.76 -99.00  30.00   33
  3  ω    -20.00  29.00   1.00    2.00    --  -11.04 -99.00 -90.00   49
  4  ω     -7.00  75.00   1.00    2.00    --   12.76  37.00-180.00   82
  5  ω     42.00  81.00   1.00    2.00    --   12.76  57.00-180.00   39
  6  ω     36.00 100.00   1.00    2.00    --   12.76 178.00   0.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0275296000
_diffrn_orient_matrix_UB_12      0.0528789000
_diffrn_orient_matrix_UB_13      0.0011553000
_diffrn_orient_matrix_UB_21      -0.0542313000
_diffrn_orient_matrix_UB_22      0.0039657000
_diffrn_orient_matrix_UB_23      -0.0251537000
_diffrn_orient_matrix_UB_31      -0.0363117000
_diffrn_orient_matrix_UB_32      -0.0113095000
_diffrn_orient_matrix_UB_33      0.0339063000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9669
_reflns_number_total             11321
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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    ?
_refine_diff_density_max         5.000
_refine_diff_density_min         -2.984
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         11321
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.090
_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)+(0.0402P)²+4.5335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1198
_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. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C40(H40), C43(H43), C46(H46)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C28(H28), C30(H30),
 C31(H31), C36(H36), C38(H38)
3.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), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C)
;
_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
C1 C 0.4917(6) 0.8025(6) 0.3771(3) 0.0337(17) Uani 1 1 d . . . . .
C2 C 0.5195(6) 0.8887(5) 0.3897(3) 0.0326(17) Uani 1 1 d . . . . .
H2 H 0.5505 0.8958 0.4379 0.039 Uiso 1 1 calc R . . . .
C3 C 0.4942(7) 0.9642(5) 0.3194(3) 0.0337(17) Uani 1 1 d . . . . .
C4 C 0.4518(6) 0.9203(6) 0.2605(3) 0.0337(17) Uani 1 1 d . U . . .
H4 H 0.4283 0.9519 0.2079 0.040 Uiso 1 1 calc R . . . .
C5 C 0.4508(6) 0.8213(6) 0.2946(4) 0.0357(17) Uani 1 1 d . . . . .
H5 H 0.4280 0.7765 0.2685 0.043 Uiso 1 1 calc R . . . .
C6 C 0.4755(7) 0.7180(6) 0.4432(4) 0.0373(17) Uani 1 1 d . . . . .
C7 C 0.4668(8) 0.6254(6) 0.4111(4) 0.0425(19) Uani 1 1 d . . . . .
H7A H 0.3942 0.6473 0.3725 0.064 Uiso 1 1 calc GR . . . .
H7B H 0.4519 0.5765 0.4542 0.064 Uiso 1 1 calc GR . . . .
H7C H 0.5488 0.5946 0.3864 0.064 Uiso 1 1 calc GR . . . .
C8 C 0.5910(9) 0.6814(7) 0.5040(4) 0.053(2) Uani 1 1 d . . . . .
H8A H 0.6717 0.6467 0.4797 0.080 Uiso 1 1 calc GR . . . .
H8B H 0.5732 0.6353 0.5482 0.080 Uiso 1 1 calc GR . . . .
H8C H 0.6012 0.7390 0.5223 0.080 Uiso 1 1 calc GR . . . .
C9 C 0.3433(9) 0.7651(8) 0.4829(4) 0.059(3) Uani 1 1 d . . . . .
H9A H 0.3458 0.8244 0.5020 0.089 Uiso 1 1 calc GR . . . .
H9B H 0.3310 0.7159 0.5267 0.089 Uiso 1 1 calc GR . . . .
H9C H 0.2706 0.7844 0.4447 0.089 Uiso 1 1 calc GR . . . .
C10 C 0.4865(8) 1.0741(6) 0.3156(4) 0.046(2) Uani 1 1 d . . . . .
C11 C 0.3594(10) 1.1257(7) 0.3601(4) 0.076(4) Uani 1 1 d . . . . .
H11A H 0.2816 1.1260 0.3326 0.113 Uiso 1 1 calc GR . . . .
H11B H 0.3540 1.1947 0.3616 0.113 Uiso 1 1 calc GR . . . .
H11C H 0.3644 1.0882 0.4135 0.113 Uiso 1 1 calc GR . . . .
C12 C 0.4747(9) 1.1344(6) 0.2306(4) 0.053(2) Uani 1 1 d . . . . .
H12A H 0.5563 1.1082 0.2040 0.079 Uiso 1 1 calc GR . . . .
H12B H 0.4585 1.2052 0.2321 0.079 Uiso 1 1 calc GR . . . .
H12C H 0.4020 1.1277 0.2024 0.079 Uiso 1 1 calc GR . . . .
C13 C 0.6068(10) 1.0807(6) 0.3581(5) 0.063(3) Uani 1 1 d . . . . .
H13A H 0.6126 1.0459 0.4124 0.094 Uiso 1 1 calc GR . . . .
H13B H 0.5971 1.1512 0.3569 0.094 Uiso 1 1 calc GR . . . .
H13C H 0.6867 1.0493 0.3317 0.094 Uiso 1 1 calc GR . . . .
C14 C 0.9262(6) 0.8517(4) 0.1914(3) 0.0182(12) Uani 1 1 d . . . . .
C15 C 0.8869(6) 0.7887(4) 0.1488(3) 0.0200(12) Uani 1 1 d . . . . .
H15 H 0.9388 0.7228 0.1437 0.024 Uiso 1 1 calc R . . . .
C16 C 0.7577(6) 0.8401(5) 0.1150(3) 0.0243(13) Uani 1 1 d . . . . .
C17 C 0.7127(6) 0.9349(4) 0.1387(3) 0.0211(12) Uani 1 1 d . . . . .
H17 H 0.6293 0.9841 0.1258 0.025 Uiso 1 1 calc R . . . .
C18 C 0.8145(6) 0.9441(4) 0.1854(3) 0.0204(12) Uani 1 1 d . . . . .
H18 H 0.8098 1.0001 0.2083 0.024 Uiso 1 1 calc R . . . .
C19 C 1.0673(6) 0.8338(5) 0.2215(3) 0.0227(13) Uani 1 1 d . . . . .
C20 C 1.0708(7) 0.9117(5) 0.2724(4) 0.0298(14) Uani 1 1 d . . . . .
H20A H 1.0399 0.9792 0.2408 0.045 Uiso 1 1 calc GR . . . .
H20B H 1.1607 0.8970 0.2915 0.045 Uiso 1 1 calc GR . . . .
H20C H 1.0141 0.9077 0.3169 0.045 Uiso 1 1 calc GR . . . .
C21 C 1.1502(7) 0.8472(6) 0.1475(4) 0.0358(16) Uani 1 1 d . . . . .
H21A H 1.1499 0.7982 0.1152 0.054 Uiso 1 1 calc GR . . . .
H21B H 1.2404 0.8367 0.1639 0.054 Uiso 1 1 calc GR . . . .
H21C H 1.1122 0.9150 0.1173 0.054 Uiso 1 1 calc GR . . . .
C22 C 1.1293(7) 0.7256(5) 0.2692(4) 0.0318(15) Uani 1 1 d . . . . .
H22A H 1.0807 0.7176 0.3168 0.048 Uiso 1 1 calc GR . . . .
H22B H 1.2208 0.7146 0.2831 0.048 Uiso 1 1 calc GR . . . .
H22C H 1.1255 0.6768 0.2376 0.048 Uiso 1 1 calc GR . . . .
C23 C 0.6845(6) 0.8041(5) 0.0562(3) 0.0236(13) Uani 1 1 d . . . . .
C24 C 0.6657(8) 0.8821(6) -0.0229(4) 0.0414(19) Uani 1 1 d . . . . .
H24A H 0.6158 0.9493 -0.0137 0.062 Uiso 1 1 calc GR . . . .
H24B H 0.6181 0.8637 -0.0614 0.062 Uiso 1 1 calc GR . . . .
H24C H 0.7515 0.8816 -0.0427 0.062 Uiso 1 1 calc GR . . . .
C25 C 0.7663(7) 0.6987(5) 0.0401(4) 0.0340(16) Uani 1 1 d . . . . .
H25A H 0.8511 0.7003 0.0198 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.7192 0.6799 0.0016 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.7803 0.6494 0.0887 0.051 Uiso 1 1 calc GR . . . .
C26 C 0.5482(7) 0.8035(7) 0.0857(4) 0.046(2) Uani 1 1 d . . . . .
H26A H 0.5592 0.7497 0.1311 0.069 Uiso 1 1 calc GR . . . .
H26B H 0.4987 0.7924 0.0442 0.069 Uiso 1 1 calc GR . . . .
H26C H 0.5007 0.8680 0.1006 0.069 Uiso 1 1 calc GR . . . .
C27 C 0.8384(6) 0.8172(4) 0.3994(3) 0.0207(12) Uani 1 1 d . . . . .
C28 C 0.8896(7) 0.8459(5) 0.4626(3) 0.0289(15) Uani 1 1 d . . . . .
H28 H 0.8717 0.9151 0.4629 0.035 Uiso 1 1 calc R . . . .
C29 C 0.9666(7) 0.7739(5) 0.5254(3) 0.0238(13) Uani 1 1 d . . . . .
C30 C 0.9941(7) 0.6711(5) 0.5199(3) 0.0278(14) Uani 1 1 d . . . . .
H30 H 1.0466 0.6199 0.5594 0.033 Uiso 1 1 calc R . . . .
C31 C 0.9451(7) 0.6460(5) 0.4577(3) 0.0324(16) Uani 1 1 d . . . . .
H31 H 0.9657 0.5772 0.4550 0.039 Uiso 1 1 calc R . . . .
C32 C 0.9890(15) 0.9063(6) 0.5926(5) 0.092(5) Uani 1 1 d . . . . .
H32A H 1.0368 0.9353 0.5518 0.139 Uiso 1 1 calc GR . . . .
H32B H 1.0189 0.9107 0.6439 0.139 Uiso 1 1 calc GR . . . .
H32C H 0.8951 0.9432 0.5850 0.139 Uiso 1 1 calc GR . . . .
C33 C 1.1001(7) 0.7277(6) 0.6517(3) 0.0360(17) Uani 1 1 d . . . . .
H33A H 1.0473 0.7117 0.6955 0.054 Uiso 1 1 calc GR . . . .
H33B H 1.1622 0.7566 0.6693 0.054 Uiso 1 1 calc GR . . . .
H33C H 1.1482 0.6665 0.6323 0.054 Uiso 1 1 calc GR . . . .
N1 N 0.8661(5) 0.7177(4) 0.3985(3) 0.0224(11) Uani 1 1 d . . . . .
N2 N 1.0131(7) 0.8010(5) 0.5883(3) 0.0426(17) Uani 1 1 d . . . . .
Th1 Th 0.72045(2) 0.80233(2) 0.28362(2) 0.01723(7) Uani 1 1 d . . . . .
C34 C 0.8121(6) 0.5005(5) 0.2162(3) 0.0201(12) Uani 1 1 d . . . . .
C35 C 0.7003(6) 0.4752(4) 0.1962(3) 0.0185(12) Uani 1 1 d . . . . .
C36 C 0.7150(6) 0.4030(4) 0.1477(3) 0.0182(11) Uani 1 1 d . . . . .
H36 H 0.6405 0.3866 0.1361 0.022 Uiso 1 1 calc R . . . .
C37 C 0.8358(6) 0.3547(4) 0.1162(3) 0.0177(11) Uani 1 1 d . . . . .
C38 C 0.9415(6) 0.3868(4) 0.1308(3) 0.0167(11) Uani 1 1 d . . . . .
H38 H 1.0218 0.3591 0.1070 0.020 Uiso 1 1 calc R . . . .
C39 C 0.9354(6) 0.4581(4) 0.1789(3) 0.0163(11) Uani 1 1 d . . . . .
C40 C 0.5626(6) 0.5208(5) 0.2286(3) 0.0254(13) Uani 1 1 d . . . . .
H40 H 0.5645 0.5784 0.2526 0.031 Uiso 1 1 calc R . . . .
C41 C 0.4539(7) 0.5623(6) 0.1628(4) 0.0371(17) Uani 1 1 d . . . . .
H41A H 0.4806 0.6054 0.1200 0.056 Uiso 1 1 calc GR . . . .
H41B H 0.3722 0.6012 0.1837 0.056 Uiso 1 1 calc GR . . . .
H41C H 0.4407 0.5064 0.1434 0.056 Uiso 1 1 calc GR . . . .
C42 C 0.5300(8) 0.4439(6) 0.2935(4) 0.0442(19) Uani 1 1 d . . . . .
H42A H 0.5312 0.3851 0.2722 0.066 Uiso 1 1 calc GR . . . .
H42B H 0.4429 0.4746 0.3128 0.066 Uiso 1 1 calc GR . . . .
H42C H 0.5952 0.4235 0.3365 0.066 Uiso 1 1 calc GR . . . .
C43 C 0.8551(7) 0.2707(5) 0.0680(3) 0.0254(14) Uani 1 1 d . . . . .
H43 H 0.8993 0.2879 0.0189 0.031 Uiso 1 1 calc R . . . .
C44 C 0.7258(8) 0.2559(6) 0.0453(4) 0.0412(18) Uani 1 1 d . . . . .
H44A H 0.6809 0.2390 0.0927 0.062 Uiso 1 1 calc GR . . . .
H44B H 0.7458 0.2015 0.0156 0.062 Uiso 1 1 calc GR . . . .
H44C H 0.6693 0.3179 0.0134 0.062 Uiso 1 1 calc GR . . . .
C45 C 0.9468(8) 0.1692(5) 0.1154(5) 0.047(2) Uani 1 1 d . . . . .
H45A H 1.0295 0.1771 0.1292 0.071 Uiso 1 1 calc GR . . . .
H45B H 0.9644 0.1170 0.0836 0.071 Uiso 1 1 calc GR . . . .
H45C H 0.9041 0.1500 0.1631 0.071 Uiso 1 1 calc GR . . . .
C46 C 1.0574(6) 0.4880(5) 0.1895(3) 0.0219(12) Uani 1 1 d . . . . .
H46 H 1.0270 0.5535 0.2079 0.026 Uiso 1 1 calc R . . . .
C47 C 1.1549(7) 0.4103(5) 0.2536(4) 0.0353(16) Uani 1 1 d . . . . .
H47A H 1.1125 0.4088 0.3040 0.053 Uiso 1 1 calc GR . . . .
H47B H 1.2329 0.4298 0.2573 0.053 Uiso 1 1 calc GR . . . .
H47C H 1.1804 0.3438 0.2397 0.053 Uiso 1 1 calc GR . . . .
C48 C 1.1308(7) 0.5032(5) 0.1117(4) 0.0311(15) Uani 1 1 d . . . . .
H48A H 1.1798 0.4378 0.0989 0.047 Uiso 1 1 calc GR . . . .
H48B H 1.1914 0.5392 0.1183 0.047 Uiso 1 1 calc GR . . . .
H48C H 1.0669 0.5422 0.0694 0.047 Uiso 1 1 calc GR . . . .
P1 P 0.79443(16) 0.57699(13) 0.29544(9) 0.0205(3) Uani 1 1 d . . . . .
H1 H 0.803(8) 0.521(6) 0.337(4) 0.05(2) Uiso 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 1.394(10) . ?
C1 C5 1.439(8) . ?
C1 C6 1.534(10) . ?
C1 Th1 2.866(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.418(9) . ?
C2 Th1 2.864(6) . ?
C3 C4 1.427(9) . ?
C3 C10 1.512(11) . ?
C3 Th1 2.859(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.412(10) . ?
C4 Th1 2.785(6) . ?
C5 H5 0.9300 . ?
C5 Th1 2.788(6) . ?
C6 C7 1.535(10) . ?
C6 C8 1.519(10) . ?
C6 C9 1.538(10) . ?
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 1.557(10) . ?
C10 C12 1.529(9) . ?
C10 C13 1.523(13) . ?
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 1.410(8) . ?
C14 C18 1.434(8) . ?
C14 C19 1.522(8) . ?
C14 Th1 2.850(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.405(8) . ?
C15 Th1 2.859(5) . ?
C16 C17 1.394(8) . ?
C16 C23 1.537(8) . ?
C16 Th1 2.873(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.414(8) . ?
C17 Th1 2.801(6) . ?
C18 H18 0.9300 . ?
C18 Th1 2.788(6) . ?
C19 C20 1.531(8) . ?
C19 C21 1.539(8) . ?
C19 C22 1.529(8) . ?
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 1.551(9) . ?
C23 C25 1.525(8) . ?
C23 C26 1.518(9) . ?
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 1.402(8) . ?
C27 N1 1.337(7) . ?
C27 Th1 2.448(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.399(9) . ?
C29 C30 1.401(8) . ?
C29 N2 1.359(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.349(8) . ?
C31 H31 0.9300 . ?
C31 N1 1.366(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 N2 1.435(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 N2 1.454(9) . ?
N1 Th1 2.402(5) . ?
C34 C35 1.413(8) . ?
C34 C39 1.433(8) . ?
C34 P1 1.849(5) . ?
C35 C36 1.392(7) . ?
C35 C40 1.524(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(8) . ?
C37 C38 1.383(8) . ?
C37 C43 1.521(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(7) . ?
C39 C46 1.511(8) . ?
C40 H40 0.9800 . ?
C40 C41 1.525(9) . ?
C40 C42 1.519(9) . ?
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 1.523(10) . ?
C43 C45 1.535(10) . ?
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 1.533(9) . ?
C46 C48 1.539(8) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
P1 H1 0.94(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 106.7(6) . . ?
C2 C1 C6 124.9(5) . . ?
C2 C1 Th1 75.8(4) . . ?
C5 C1 C6 126.9(7) . . ?
C5 C1 Th1 72.2(3) . . ?
C6 C1 Th1 128.4(5) . . ?
C1 C2 H2 124.4 . . ?
C1 C2 C3 111.1(6) . . ?
C1 C2 Th1 76.0(3) . . ?
C3 C2 H2 124.4 . . ?
C3 C2 Th1 75.5(3) . . ?
Th1 C2 H2 115.8 . . ?
C2 C3 C4 105.2(7) . . ?
C2 C3 C10 125.0(5) . . ?
C2 C3 Th1 75.8(3) . . ?
C4 C3 C10 128.5(6) . . ?
C4 C3 Th1 72.5(3) . . ?
C10 C3 Th1 126.3(5) . . ?
C3 C4 H4 125.2 . . ?
C3 C4 Th1 78.3(4) . . ?
C5 C4 C3 109.6(6) . . ?
C5 C4 H4 125.2 . . ?
C5 C4 Th1 75.4(4) . . ?
Th1 C4 H4 113.2 . . ?
C1 C5 H5 126.3 . . ?
C1 C5 Th1 78.3(4) . . ?
C4 C5 C1 107.3(6) . . ?
C4 C5 H5 126.3 . . ?
C4 C5 Th1 75.2(4) . . ?
Th1 C5 H5 112.7 . . ?
C1 C6 C7 112.6(5) . . ?
C1 C6 C9 106.4(7) . . ?
C7 C6 C9 108.2(6) . . ?
C8 C6 C1 110.9(6) . . ?
C8 C6 C7 108.4(7) . . ?
C8 C6 C9 110.3(6) . . ?
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 107.1(7) . . ?
C3 C10 C12 113.3(5) . . ?
C3 C10 C13 111.4(6) . . ?
C12 C10 C11 108.2(6) . . ?
C13 C10 C11 107.9(6) . . ?
C13 C10 C12 108.8(8) . . ?
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 105.8(5) . . ?
C15 C14 C19 126.1(5) . . ?
C15 C14 Th1 76.1(3) . . ?
C18 C14 C19 126.9(5) . . ?
C18 C14 Th1 72.9(3) . . ?
C19 C14 Th1 125.9(4) . . ?
C14 C15 H15 124.9 . . ?
C14 C15 Th1 75.3(3) . . ?
C16 C15 C14 110.1(5) . . ?
C16 C15 H15 124.9 . . ?
C16 C15 Th1 76.4(3) . . ?
Th1 C15 H15 115.2 . . ?
C15 C16 C23 126.7(5) . . ?
C15 C16 Th1 75.3(3) . . ?
C17 C16 C15 107.2(5) . . ?
C17 C16 C23 125.8(5) . . ?
C17 C16 Th1 72.9(3) . . ?
C23 C16 Th1 122.0(4) . . ?
C16 C17 H17 125.5 . . ?
C16 C17 C18 108.9(5) . . ?
C16 C17 Th1 78.7(3) . . ?
C18 C17 H17 125.5 . . ?
C18 C17 Th1 74.9(3) . . ?
Th1 C17 H17 113.2 . . ?
C14 C18 H18 126.0 . . ?
C14 C18 Th1 77.7(3) . . ?
C17 C18 C14 107.9(5) . . ?
C17 C18 H18 126.0 . . ?
C17 C18 Th1 75.8(3) . . ?
Th1 C18 H18 112.9 . . ?
C14 C19 C20 111.8(5) . . ?
C14 C19 C21 106.7(5) . . ?
C14 C19 C22 111.4(5) . . ?
C20 C19 C21 108.5(5) . . ?
C22 C19 C20 109.5(5) . . ?
C22 C19 C21 108.9(5) . . ?
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 106.3(5) . . ?
C25 C23 C16 111.8(5) . . ?
C25 C23 C24 108.3(5) . . ?
C26 C23 C16 111.3(5) . . ?
C26 C23 C24 109.0(6) . . ?
C26 C23 C25 110.1(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 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 Th1 168.6(5) . . ?
N1 C27 C28 118.9(5) . . ?
N1 C27 Th1 72.1(3) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122.1(6) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 116.1(5) . . ?
N2 C29 C28 122.5(6) . . ?
N2 C29 C30 121.4(6) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(6) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 118.8 . . ?
C30 C31 N1 122.4(6) . . ?
N1 C31 H31 118.8 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
C27 N1 C31 120.1(5) . . ?
C27 N1 Th1 75.9(3) . . ?
C31 N1 Th1 164.0(4) . . ?
C29 N2 C32 121.5(6) . . ?
C29 N2 C33 123.5(6) . . ?
C32 N2 C33 114.8(6) . . ?
C1 Th1 C16 132.96(18) . . ?
C2 Th1 C1 28.2(2) . . ?
C2 Th1 C16 135.86(17) . . ?
C3 Th1 C1 47.8(2) . . ?
C3 Th1 C2 28.69(19) . . ?
C3 Th1 C16 108.16(17) . . ?
C4 Th1 C1 47.94(19) . . ?
C4 Th1 C2 47.15(17) . . ?
C4 Th1 C3 29.24(19) . . ?
C4 Th1 C5 29.4(2) . . ?
C4 Th1 C14 123.04(19) . . ?
C4 Th1 C15 118.65(17) . . ?
C4 Th1 C16 90.52(17) . . ?
C4 Th1 C17 76.37(18) . . ?
C4 Th1 C18 95.3(2) . . ?
C5 Th1 C1 29.46(17) . . ?
C5 Th1 C2 47.40(19) . . ?
C5 Th1 C3 48.5(2) . . ?
C5 Th1 C14 147.77(18) . . ?
C5 Th1 C15 129.93(17) . . ?
C5 Th1 C16 103.54(18) . . ?
C5 Th1 C17 99.89(19) . . ?
C5 Th1 C18 123.5(2) . . ?
C14 Th1 C1 166.68(19) . . ?
C14 Th1 C2 139.32(19) . . ?
C14 Th1 C3 119.12(19) . . ?
C14 Th1 C15 28.60(16) . . ?
C14 Th1 C16 47.56(17) . . ?
C15 Th1 C1 158.58(18) . . ?
C15 Th1 C2 159.80(19) . . ?
C15 Th1 C3 131.43(18) . . ?
C15 Th1 C16 28.38(16) . . ?
C17 Th1 C1 124.31(18) . . ?
C17 Th1 C2 113.26(18) . . ?
C17 Th1 C3 84.60(18) . . ?
C17 Th1 C14 48.08(16) . . ?
C17 Th1 C15 46.90(16) . . ?
C17 Th1 C16 28.41(16) . . ?
C18 Th1 C1 137.96(19) . . ?
C18 Th1 C2 114.34(19) . . ?
C18 Th1 C3 90.25(19) . . ?
C18 Th1 C14 29.44(16) . . ?
C18 Th1 C15 47.35(16) . . ?
C18 Th1 C16 47.58(17) . . ?
C18 Th1 C17 29.30(17) . . ?
C27 Th1 C1 90.46(18) . . ?
C27 Th1 C2 73.55(19) . . ?
C27 Th1 C3 88.42(19) . . ?
C27 Th1 C4 117.05(19) . . ?
C27 Th1 C5 118.83(18) . . ?
C27 Th1 C14 86.32(17) . . ?
C27 Th1 C15 110.87(18) . . ?
C27 Th1 C16 133.62(19) . . ?
C27 Th1 C17 119.41(18) . . ?
C27 Th1 C18 90.95(18) . . ?
N1 Th1 C1 90.66(18) . . ?
N1 Th1 C2 87.77(17) . . ?
N1 Th1 C3 111.83(17) . . ?
N1 Th1 C4 134.58(17) . . ?
N1 Th1 C5 118.68(18) . . ?
N1 Th1 C14 93.40(17) . . ?
N1 Th1 C15 106.29(17) . . ?
N1 Th1 C16 134.66(17) . . ?
N1 Th1 C17 139.81(18) . . ?
N1 Th1 C18 111.42(17) . . ?
N1 Th1 C27 31.99(17) . . ?
C35 C34 C39 118.0(5) . . ?
C35 C34 P1 117.9(4) . . ?
C39 C34 P1 123.8(4) . . ?
C34 C35 C40 122.3(5) . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 C40 117.6(5) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 C35 122.9(5) . . ?
C37 C36 H36 118.5 . . ?
C36 C37 C43 123.3(5) . . ?
C38 C37 C36 116.3(5) . . ?
C38 C37 C43 120.4(5) . . ?
C37 C38 H38 117.9 . . ?
C37 C38 C39 124.3(5) . . ?
C39 C38 H38 117.9 . . ?
C34 C39 C46 122.5(5) . . ?
C38 C39 C34 118.1(5) . . ?
C38 C39 C46 119.4(5) . . ?
C35 C40 H40 107.5 . . ?
C35 C40 C41 112.0(5) . . ?
C41 C40 H40 107.5 . . ?
C42 C40 C35 111.2(6) . . ?
C42 C40 H40 107.5 . . ?
C42 C40 C41 110.8(6) . . ?
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 108.2 . . ?
C37 C43 C44 114.2(5) . . ?
C37 C43 C45 109.3(5) . . ?
C44 C43 H43 108.2 . . ?
C44 C43 C45 108.6(6) . . ?
C45 C43 H43 108.2 . . ?
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 107.4 . . ?
C39 C46 C47 111.5(5) . . ?
C39 C46 C48 113.1(5) . . ?
C47 C46 H46 107.4 . . ?
C47 C46 C48 109.8(5) . . ?
C48 C46 H46 107.4 . . ?
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 . . ?
Th1 P1 H1 136(4) . . ?
C34 P1 Th1 130.0(2) . . ?
C34 P1 H1 94(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
C1 C2 C3 C4 -1.4(7) . . . . ?
C1 C2 C3 C10 167.0(6) . . . . ?
C1 C2 C3 Th1 -68.4(5) . . . . ?
C2 C1 C5 C4 -1.6(7) . . . . ?
C2 C1 C5 Th1 68.6(4) . . . . ?
C2 C1 C6 C7 -171.2(6) . . . . ?
C2 C1 C6 C8 -49.5(9) . . . . ?
C2 C1 C6 C9 70.4(8) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C2 C3 C4 Th1 -69.4(4) . . . . ?
C2 C3 C10 C11 -67.7(9) . . . . ?
C2 C3 C10 C12 173.0(7) . . . . ?
C2 C3 C10 C13 50.0(9) . . . . ?
C3 C4 C5 C1 0.8(7) . . . . ?
C3 C4 C5 Th1 -71.6(5) . . . . ?
C4 C3 C10 C11 97.9(8) . . . . ?
C4 C3 C10 C12 -21.4(11) . . . . ?
C4 C3 C10 C13 -144.4(7) . . . . ?
C5 C1 C2 C3 1.9(7) . . . . ?
C5 C1 C2 Th1 -66.2(4) . . . . ?
C5 C1 C6 C7 24.9(10) . . . . ?
C5 C1 C6 C8 146.6(7) . . . . ?
C5 C1 C6 C9 -93.5(8) . . . . ?
C6 C1 C2 C3 -164.7(6) . . . . ?
C6 C1 C2 Th1 127.2(6) . . . . ?
C6 C1 C5 C4 164.6(6) . . . . ?
C6 C1 C5 Th1 -125.1(7) . . . . ?
C10 C3 C4 C5 -167.5(7) . . . . ?
C10 C3 C4 Th1 122.8(7) . . . . ?
C14 C15 C16 C17 -2.1(7) . . . . ?
C14 C15 C16 C23 172.3(5) . . . . ?
C14 C15 C16 Th1 -68.5(4) . . . . ?
C15 C14 C18 C17 -0.9(6) . . . . ?
C15 C14 C18 Th1 69.6(4) . . . . ?
C15 C14 C19 C20 -174.4(5) . . . . ?
C15 C14 C19 C21 67.2(7) . . . . ?
C15 C14 C19 C22 -51.5(7) . . . . ?
C15 C16 C17 C18 1.4(7) . . . . ?
C15 C16 C17 Th1 -68.0(4) . . . . ?
C15 C16 C23 C24 -114.8(7) . . . . ?
C15 C16 C23 C25 3.2(9) . . . . ?
C15 C16 C23 C26 126.7(7) . . . . ?
C16 C17 C18 C14 -0.3(7) . . . . ?
C16 C17 C18 Th1 -72.1(4) . . . . ?
C17 C16 C23 C24 58.6(8) . . . . ?
C17 C16 C23 C25 176.5(6) . . . . ?
C17 C16 C23 C26 -60.0(8) . . . . ?
C18 C14 C15 C16 1.8(6) . . . . ?
C18 C14 C15 Th1 -67.4(4) . . . . ?
C18 C14 C19 C20 19.9(8) . . . . ?
C18 C14 C19 C21 -98.5(6) . . . . ?
C18 C14 C19 C22 142.8(6) . . . . ?
C19 C14 C15 C16 -166.3(5) . . . . ?
C19 C14 C15 Th1 124.5(5) . . . . ?
C19 C14 C18 C17 167.1(5) . . . . ?
C19 C14 C18 Th1 -122.4(5) . . . . ?
C23 C16 C17 C18 -173.0(5) . . . . ?
C23 C16 C17 Th1 117.5(6) . . . . ?
C27 C28 C29 C30 2.4(10) . . . . ?
C27 C28 C29 N2 -177.9(6) . . . . ?
C28 C27 N1 C31 -1.2(9) . . . . ?
C28 C27 N1 Th1 177.0(6) . . . . ?
C28 C29 C30 C31 -1.4(10) . . . . ?
C28 C29 N2 C32 -2.0(12) . . . . ?
C28 C29 N2 C33 -176.1(7) . . . . ?
C29 C30 C31 N1 -0.9(11) . . . . ?
C30 C29 N2 C32 177.7(9) . . . . ?
C30 C29 N2 C33 3.6(11) . . . . ?
C30 C31 N1 C27 2.2(10) . . . . ?
C30 C31 N1 Th1 -171.4(12) . . . . ?
N1 C27 C28 C29 -1.1(10) . . . . ?
N2 C29 C30 C31 178.9(7) . . . . ?
Th1 C1 C2 C3 68.1(5) . . . . ?
Th1 C1 C5 C4 -70.3(4) . . . . ?
Th1 C1 C6 C7 -71.3(7) . . . . ?
Th1 C1 C6 C8 50.4(8) . . . . ?
Th1 C1 C6 C9 170.3(5) . . . . ?
Th1 C2 C3 C4 67.0(4) . . . . ?
Th1 C2 C3 C10 -124.6(7) . . . . ?
Th1 C3 C4 C5 69.7(5) . . . . ?
Th1 C3 C10 C11 -166.0(5) . . . . ?
Th1 C3 C10 C12 74.8(8) . . . . ?
Th1 C3 C10 C13 -48.2(7) . . . . ?
Th1 C4 C5 C1 72.4(4) . . . . ?
Th1 C14 C15 C16 69.2(4) . . . . ?
Th1 C14 C18 C17 -70.5(4) . . . . ?
Th1 C14 C19 C20 -75.3(6) . . . . ?
Th1 C14 C19 C21 166.4(4) . . . . ?
Th1 C14 C19 C22 47.6(6) . . . . ?
Th1 C15 C16 C17 66.5(4) . . . . ?
Th1 C15 C16 C23 -119.2(6) . . . . ?
Th1 C16 C17 C18 69.5(4) . . . . ?
Th1 C16 C23 C24 149.9(4) . . . . ?
Th1 C16 C23 C25 -92.1(5) . . . . ?
Th1 C16 C23 C26 31.4(7) . . . . ?
Th1 C17 C18 C14 71.7(4) . . . . ?
Th1 C27 C28 C29 164(2) . . . . ?
Th1 C27 N1 C31 -178.2(6) . . . . ?
C34 C35 C36 C37 -1.2(9) . . . . ?
C34 C35 C40 C41 130.9(6) . . . . ?
C34 C35 C40 C42 -104.5(7) . . . . ?
C34 C39 C46 C47 97.8(6) . . . . ?
C34 C39 C46 C48 -137.9(6) . . . . ?
C35 C34 C39 C38 -5.9(8) . . . . ?
C35 C34 C39 C46 173.8(5) . . . . ?
C35 C34 P1 Th1 -93.6(5) . . . . ?
C35 C36 C37 C38 -4.2(8) . . . . ?
C35 C36 C37 C43 175.6(5) . . . . ?
C36 C35 C40 C41 -51.6(7) . . . . ?
C36 C35 C40 C42 72.9(7) . . . . ?
C36 C37 C38 C39 4.6(8) . . . . ?
C36 C37 C43 C44 9.7(8) . . . . ?
C36 C37 C43 C45 -112.2(7) . . . . ?
C37 C38 C39 C34 0.4(8) . . . . ?
C37 C38 C39 C46 -179.3(5) . . . . ?
C38 C37 C43 C44 -170.4(6) . . . . ?
C38 C37 C43 C45 67.7(7) . . . . ?
C38 C39 C46 C47 -82.5(6) . . . . ?
C38 C39 C46 C48 41.8(7) . . . . ?
C39 C34 C35 C36 6.3(8) . . . . ?
C39 C34 C35 C40 -176.4(5) . . . . ?
C39 C34 P1 Th1 92.0(5) . . . . ?
C40 C35 C36 C37 -178.6(5) . . . . ?
C43 C37 C38 C39 -175.3(5) . . . . ?
P1 C34 C35 C36 -168.4(4) . . . . ?
P1 C34 C35 C40 8.9(8) . . . . ?
P1 C34 C39 C38 168.5(4) . . . . ?
P1 C34 C39 C46 -11.8(8) . . . . ?

_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 1.113
_oxdiff_exptl_absorpt_empirical_full_min 0.884
####################################################################### 
# 
# 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_compound5a
_database_code_depnum_ccdc_archive 'CCDC 1904626'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2018-05-03
_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         'C55 H81 P Th'
_chemical_formula_sum            'C55 H81 P Th'
_chemical_formula_weight         1005.20
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9426(2)
_cell_length_b                   23.0388(5)
_cell_length_c                   19.9010(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.3699(17)
_cell_angle_gamma                90
_cell_volume                     5017.02(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16998
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.1770
_cell_measurement_theta_min      4.4170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50075
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37967
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.389
_diffrn_reflns_theta_min         3.837
_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 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -21.00   1.00    1.00    --  -41.49 -37.00 -90.00   87
  2  ω    -78.00 -17.00   1.00    1.00    --  -41.49 125.00-150.00   61
  3  ω      2.00  68.00   1.00    1.00    --   41.49 -99.00-180.00   66
  4  ω     57.00 103.00   1.00    1.00    --   41.49  37.00  90.00   46
  5  ω     77.00 103.00   1.00    1.00    --  107.19  77.00-120.00   26
  6  ω    117.00 169.00   1.00    1.00    --  107.19  77.00-120.00   52
  7  ω     35.00 128.00   1.00    1.00    --  107.19 -45.00  90.00   93
  8  ω     81.00 123.00   1.00    1.00    --  107.19  45.00 -90.00   42
  9  ω     27.00 107.00   1.00    1.00    --  107.19 -94.00 -30.00   80
 10  ω     26.00  68.00   1.00    1.00    --  107.19 -94.00 -60.00   42
 11  ω     70.00 177.00   1.00    1.00    --  107.19   0.00-180.00  107
 12  ω    -27.00  -2.00   1.00    1.00    --  -41.74 125.00  90.00   25
 13  ω    -73.00 -45.00   1.00    1.00    --  -41.74 125.00  90.00   28
 14  ω   -111.00 -19.00   1.00    1.00    --  -41.74 -37.00   0.00   92
 15  ω     16.00  42.00   1.00    1.00    --   41.74 -99.00-150.00   26
 16  ω     46.00  95.00   1.00    1.00    --   41.74-125.00   0.00   49
 17  ω     73.00 121.00   1.00    1.00    --  107.19-125.00-150.00   48
 18  ω     48.00  74.00   1.00    1.00    --  107.19 -77.00-180.00   26
 19  ω    117.00 174.00   1.00    1.00    --  107.19  45.00-150.00   57
 20  ω     77.00 105.00   1.00    1.00    --  107.19 -94.00  30.00   28
 21  ω     59.00 130.00   1.00    1.00    --  107.19 -45.00 -90.00   71
 22  ω     36.00  85.00   1.00    1.00    --  107.19 -94.00 120.00   49
 23  ω    126.00 166.00   1.00    1.00    --  107.19 125.00-180.00   40
 24  ω    112.00 138.00   1.00    1.00    --  107.19 -77.00-180.00   26
 25  ω     32.00 109.00   1.00    1.00    --  107.19 -94.00-120.00   77
;
_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      -0.0179630000
_diffrn_orient_matrix_UB_12      -0.0482079000
_diffrn_orient_matrix_UB_13      0.0526389000
_diffrn_orient_matrix_UB_21      0.1202375000
_diffrn_orient_matrix_UB_22      -0.0286656000
_diffrn_orient_matrix_UB_23      -0.0222557000
_diffrn_orient_matrix_UB_31      0.0708876000
_diffrn_orient_matrix_UB_32      0.0364240000
_diffrn_orient_matrix_UB_33      0.0522523000
_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                8952
_reflns_number_total             9973
_reflns_odcompleteness_completeness 99.97
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.960
_refine_diff_density_min         -2.763
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.030
_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)+(0.0639P)²+9.6666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1156
_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.a Ternary CH refined with riding coordinates:
 C35(H35), C47(H47), C50(H50), C53(H53)
2.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C43(H43), C45(H45)
2.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), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C)
;
_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
Th1 Th 0.63176(2) 0.43899(2) 0.24365(2) 0.01902(7) Uani 1 1 d . . . . .
P1 P 0.59493(12) 0.34271(5) 0.31410(6) 0.0226(2) Uani 1 1 d . . . . .
C1 C 0.7819(5) 0.3813(2) 0.1457(2) 0.0240(10) Uani 1 1 d . . . . .
C2 C 0.6609(5) 0.3601(2) 0.1336(2) 0.0263(10) Uani 1 1 d . . . . .
H2 H 0.6347 0.3223 0.1412 0.032 Uiso 1 1 calc R . . . .
C3 C 0.5870(5) 0.4059(2) 0.1081(2) 0.0259(10) Uani 1 1 d . . . . .
C4 C 0.6628(5) 0.4566(2) 0.1071(3) 0.0297(11) Uani 1 1 d . . . . .
H4 H 0.6383 0.4936 0.0941 0.036 Uiso 1 1 calc R . . . .
C5 C 0.7819(5) 0.4407(2) 0.1293(3) 0.0271(11) Uani 1 1 d . . . . .
H5 H 0.8488 0.4655 0.1326 0.033 Uiso 1 1 calc R . . . .
C6 C 0.8918(5) 0.3451(2) 0.1657(3) 0.0298(11) Uani 1 1 d . . . . .
C7 C 0.8799(6) 0.3176(3) 0.2352(3) 0.0535(18) Uani 1 1 d . . . . .
H7A H 0.8793 0.3476 0.2688 0.080 Uiso 1 1 calc GR . . . .
H7B H 0.9479 0.2921 0.2432 0.080 Uiso 1 1 calc GR . . . .
H7C H 0.8051 0.2959 0.2374 0.080 Uiso 1 1 calc GR . . . .
C8 C 0.9074(7) 0.2951(3) 0.1137(4) 0.0566(19) Uani 1 1 d . . . . .
H8A H 0.8391 0.2691 0.1166 0.085 Uiso 1 1 calc GR . . . .
H8B H 0.9815 0.2744 0.1231 0.085 Uiso 1 1 calc GR . . . .
H8C H 0.9110 0.3112 0.0692 0.085 Uiso 1 1 calc GR . . . .
C9 C 1.0074(7) 0.3803(4) 0.1639(5) 0.065(2) Uani 1 1 d . . . . .
H9A H 1.0145 0.3988 0.1209 0.097 Uiso 1 1 calc GR . . . .
H9B H 1.0764 0.3552 0.1712 0.097 Uiso 1 1 calc GR . . . .
H9C H 1.0051 0.4093 0.1985 0.097 Uiso 1 1 calc GR . . . .
C10 C 0.4616(5) 0.4000(2) 0.0761(3) 0.0284(11) Uani 1 1 d . . . . .
C11 C 0.3833(5) 0.3544(2) 0.1120(3) 0.0352(13) Uani 1 1 d . . . . .
H11A H 0.4238 0.3174 0.1106 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.3052 0.3514 0.0900 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.3717 0.3657 0.1580 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.4813(6) 0.3790(3) 0.0030(3) 0.0372(13) Uani 1 1 d . . . . .
H12A H 0.5308 0.4066 -0.0205 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.4036 0.3753 -0.0193 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.5216 0.3419 0.0036 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.3918(6) 0.4569(3) 0.0749(3) 0.0353(12) Uani 1 1 d . . . . .
H13A H 0.3815 0.4707 0.1200 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.3131 0.4509 0.0544 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.4367 0.4850 0.0494 0.053 Uiso 1 1 calc GR . . . .
C14 C 0.6480(5) 0.56445(18) 0.2664(3) 0.0250(11) Uani 1 1 d . . . . .
C15 C 0.6338(5) 0.5379(2) 0.3306(2) 0.0238(10) Uani 1 1 d . . . . .
H15 H 0.5655 0.5417 0.3578 0.029 Uiso 1 1 calc R . . . .
C16 C 0.7392(5) 0.5047(2) 0.3467(3) 0.0265(10) Uani 1 1 d . . . . .
C17 C 0.8163(5) 0.5079(2) 0.2903(3) 0.0277(11) Uani 1 1 d . . . . .
H17 H 0.8910 0.4891 0.2860 0.033 Uiso 1 1 calc R . . . .
C18 C 0.7618(5) 0.5445(2) 0.2416(3) 0.0288(11) Uani 1 1 d . . . . .
H18 H 0.7950 0.5539 0.2001 0.035 Uiso 1 1 calc R . . . .
C19 C 0.5640(5) 0.6091(2) 0.2340(3) 0.0295(11) Uani 1 1 d . . . . .
C20 C 0.5003(9) 0.6433(3) 0.2891(4) 0.071(3) Uani 1 1 d . . . . .
H20A H 0.4485 0.6177 0.3143 0.107 Uiso 1 1 calc GR . . . .
H20B H 0.4519 0.6736 0.2693 0.107 Uiso 1 1 calc GR . . . .
H20C H 0.5605 0.6600 0.3186 0.107 Uiso 1 1 calc GR . . . .
C21 C 0.4679(6) 0.5807(3) 0.1898(4) 0.0510(17) Uani 1 1 d . . . . .
H21A H 0.5071 0.5590 0.1548 0.076 Uiso 1 1 calc GR . . . .
H21B H 0.4167 0.6100 0.1701 0.076 Uiso 1 1 calc GR . . . .
H21C H 0.4189 0.5550 0.2164 0.076 Uiso 1 1 calc GR . . . .
C22 C 0.6391(7) 0.6502(3) 0.1907(4) 0.056(2) Uani 1 1 d . . . . .
H22A H 0.7033 0.6670 0.2174 0.084 Uiso 1 1 calc GR . . . .
H22B H 0.5874 0.6804 0.1734 0.084 Uiso 1 1 calc GR . . . .
H22C H 0.6740 0.6290 0.1540 0.084 Uiso 1 1 calc GR . . . .
C23 C 0.7722(5) 0.4820(2) 0.4157(3) 0.0278(11) Uani 1 1 d . . . . .
C24 C 0.6594(6) 0.4633(3) 0.4541(3) 0.0369(13) Uani 1 1 d . . . . .
H24A H 0.6092 0.4965 0.4630 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.6837 0.4456 0.4957 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.6138 0.4358 0.4276 0.055 Uiso 1 1 calc GR . . . .
C25 C 0.8642(6) 0.4317(2) 0.4121(3) 0.0362(13) Uani 1 1 d . . . . .
H25A H 0.8293 0.4003 0.3867 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.8833 0.4186 0.4567 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.9376 0.4448 0.3906 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.8363(6) 0.5328(3) 0.4541(3) 0.0412(14) Uani 1 1 d . . . . .
H26A H 0.9100 0.5433 0.4312 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.8559 0.5206 0.4991 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.7826 0.5657 0.4557 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.4241(5) 0.4340(2) 0.2858(3) 0.0218(10) Uani 1 1 d . . . . .
C28 C 0.4427(4) 0.3818(2) 0.3163(2) 0.0216(10) Uani 1 1 d . . . . .
C29 C 0.3178(5) 0.4715(2) 0.2955(2) 0.0244(10) Uani 1 1 d . . . . .
C30 C 0.2297(5) 0.4796(2) 0.2442(3) 0.0288(11) Uani 1 1 d . . . . .
H30 H 0.2371 0.4590 0.2043 0.035 Uiso 1 1 calc R . . . .
C31 C 0.1333(5) 0.5171(3) 0.2518(3) 0.0341(13) Uani 1 1 d . . . . .
H31 H 0.0759 0.5210 0.2174 0.041 Uiso 1 1 calc R . . . .
C32 C 0.1205(5) 0.5494(2) 0.3103(3) 0.0354(13) Uani 1 1 d . . . . .
H32 H 0.0555 0.5750 0.3152 0.042 Uiso 1 1 calc R . . . .
C33 C 0.2069(5) 0.5428(2) 0.3613(3) 0.0332(12) Uani 1 1 d . . . . .
H33 H 0.1998 0.5640 0.4009 0.040 Uiso 1 1 calc R . . . .
C34 C 0.3036(5) 0.5046(2) 0.3533(3) 0.0278(11) Uani 1 1 d . . . . .
H34 H 0.3609 0.5010 0.3877 0.033 Uiso 1 1 calc R . . . .
C35 C 0.3502(5) 0.3483(2) 0.3590(3) 0.0254(10) Uani 1 1 d . . . . .
H35 H 0.3701 0.3071 0.3528 0.030 Uiso 1 1 calc R . . . .
C36 C 0.2160(5) 0.3542(3) 0.3394(3) 0.0320(12) Uani 1 1 d . . . . .
H36A H 0.2059 0.3473 0.2916 0.038 Uiso 1 1 calc R . . . .
H36B H 0.1878 0.3932 0.3492 0.038 Uiso 1 1 calc R . . . .
C37 C 0.1405(5) 0.3097(3) 0.3794(3) 0.0374(13) Uani 1 1 d . . . . .
H37A H 0.0548 0.3135 0.3674 0.045 Uiso 1 1 calc R . . . .
H37B H 0.1666 0.2707 0.3678 0.045 Uiso 1 1 calc R . . . .
C38 C 0.1562(5) 0.3190(3) 0.4550(3) 0.0359(13) Uani 1 1 d . . . . .
H38A H 0.1125 0.2889 0.4790 0.043 Uiso 1 1 calc R . . . .
H38B H 0.1212 0.3561 0.4674 0.043 Uiso 1 1 calc R . . . .
C39 C 0.2912(5) 0.3176(3) 0.4756(3) 0.0361(13) Uani 1 1 d . . . . .
H39A H 0.2988 0.3274 0.5228 0.043 Uiso 1 1 calc R . . . .
H39B H 0.3229 0.2787 0.4694 0.043 Uiso 1 1 calc R . . . .
C40 C 0.3665(5) 0.3601(2) 0.4342(3) 0.0287(11) Uani 1 1 d . . . . .
H40A H 0.4522 0.3563 0.4464 0.034 Uiso 1 1 calc R . . . .
H40B H 0.3412 0.3995 0.4442 0.034 Uiso 1 1 calc R . . . .
C41 C 0.5715(5) 0.2678(2) 0.3429(3) 0.0263(10) Uani 1 1 d . . . . .
C42 C 0.5119(5) 0.2264(2) 0.3019(3) 0.0289(11) Uani 1 1 d . . . . .
C43 C 0.4946(6) 0.1708(2) 0.3259(3) 0.0351(13) Uani 1 1 d . . . . .
H43 H 0.4555 0.1438 0.2985 0.042 Uiso 1 1 calc R . . . .
C44 C 0.5332(5) 0.1537(2) 0.3892(3) 0.0345(12) Uani 1 1 d . . . . .
C45 C 0.5930(5) 0.1945(2) 0.4293(3) 0.0315(12) Uani 1 1 d . . . . .
H45 H 0.6199 0.1834 0.4718 0.038 Uiso 1 1 calc R . . . .
C46 C 0.6142(5) 0.2516(2) 0.4078(3) 0.0247(10) Uani 1 1 d . . . . .
C47 C 0.4691(6) 0.2392(2) 0.2307(3) 0.0351(13) Uani 1 1 d . . . . .
H47 H 0.4779 0.2811 0.2233 0.042 Uiso 1 1 calc R . . . .
C48 C 0.3349(6) 0.2239(3) 0.2197(3) 0.0492(17) Uani 1 1 d . . . . .
H48A H 0.3249 0.1825 0.2221 0.074 Uiso 1 1 calc GR . . . .
H48B H 0.3089 0.2374 0.1763 0.074 Uiso 1 1 calc GR . . . .
H48C H 0.2864 0.2420 0.2538 0.074 Uiso 1 1 calc GR . . . .
C49 C 0.5514(7) 0.2080(3) 0.1798(3) 0.0469(16) Uani 1 1 d . . . . .
H49A H 0.6339 0.2214 0.1849 0.070 Uiso 1 1 calc GR . . . .
H49B H 0.5230 0.2160 0.1350 0.070 Uiso 1 1 calc GR . . . .
H49C H 0.5485 0.1669 0.1878 0.070 Uiso 1 1 calc GR . . . .
C50 C 0.5066(6) 0.0922(2) 0.4122(3) 0.0388(14) Uani 1 1 d . . . . .
H50 H 0.5131 0.0671 0.3726 0.047 Uiso 1 1 calc R . . . .
C51 C 0.3731(7) 0.0875(3) 0.4376(4) 0.057(2) Uani 1 1 d . . . . .
H51A H 0.3638 0.1109 0.4772 0.086 Uiso 1 1 calc GR . . . .
H51B H 0.3549 0.0478 0.4481 0.086 Uiso 1 1 calc GR . . . .
H51C H 0.3180 0.1010 0.4033 0.086 Uiso 1 1 calc GR . . . .
C52 C 0.5959(7) 0.0697(3) 0.4636(4) 0.0490(17) Uani 1 1 d . . . . .
H52A H 0.6777 0.0751 0.4476 0.073 Uiso 1 1 calc GR . . . .
H52B H 0.5813 0.0291 0.4711 0.073 Uiso 1 1 calc GR . . . .
H52C H 0.5858 0.0905 0.5050 0.073 Uiso 1 1 calc GR . . . .
C53 C 0.6880(5) 0.2921(2) 0.4530(3) 0.0266(10) Uani 1 1 d . . . . .
H53 H 0.6764 0.3318 0.4364 0.032 Uiso 1 1 calc R . . . .
C54 C 0.6483(6) 0.2907(3) 0.5266(3) 0.0414(14) Uani 1 1 d . . . . .
H54A H 0.5622 0.2983 0.5292 0.062 Uiso 1 1 calc GR . . . .
H54B H 0.6923 0.3198 0.5514 0.062 Uiso 1 1 calc GR . . . .
H54C H 0.6656 0.2532 0.5453 0.062 Uiso 1 1 calc GR . . . .
C55 C 0.8223(5) 0.2772(3) 0.4464(3) 0.0405(14) Uani 1 1 d . . . . .
H55A H 0.8358 0.2382 0.4617 0.061 Uiso 1 1 calc GR . . . .
H55B H 0.8701 0.3035 0.4731 0.061 Uiso 1 1 calc GR . . . .
H55C H 0.8459 0.2803 0.4002 0.061 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 2.6563(12) . ?
Th1 C1 2.882(5) . ?
Th1 C2 2.865(5) . ?
Th1 C3 2.843(5) . ?
Th1 C4 2.771(5) . ?
Th1 C5 2.815(5) . ?
Th1 C15 2.860(5) . ?
Th1 C16 2.801(5) . ?
Th1 C17 2.728(5) . ?
Th1 C18 2.817(5) . ?
Th1 C27 2.430(5) . ?
Th1 C28 2.854(5) . ?
P1 C28 1.894(5) . ?
P1 C41 1.837(5) . ?
C1 C2 1.429(7) . ?
C1 C5 1.408(7) . ?
C1 C6 1.516(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.422(7) . ?
C3 C4 1.432(7) . ?
C3 C10 1.515(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.421(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.528(8) . ?
C6 C8 1.558(8) . ?
C6 C9 1.502(9) . ?
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 1.535(7) . ?
C10 C12 1.549(7) . ?
C10 C13 1.518(8) . ?
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 1.425(7) . ?
C14 C18 1.419(8) . ?
C14 C19 1.521(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.419(7) . ?
C16 C17 1.410(7) . ?
C16 C23 1.511(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.415(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.524(9) . ?
C19 C21 1.516(8) . ?
C19 C22 1.524(8) . ?
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 1.518(8) . ?
C23 C25 1.538(8) . ?
C23 C26 1.561(7) . ?
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 1.362(6) . ?
C27 C29 1.463(7) . ?
C28 C35 1.534(7) . ?
C29 C30 1.412(7) . ?
C29 C34 1.389(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9800 . ?
C35 C36 1.523(7) . ?
C35 C40 1.532(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.542(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.528(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.530(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.523(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.412(7) . ?
C41 C46 1.421(7) . ?
C42 C43 1.381(7) . ?
C42 C47 1.518(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(8) . ?
C44 C45 1.393(8) . ?
C44 C50 1.518(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.403(7) . ?
C46 C53 1.525(7) . ?
C47 H47 0.9800 . ?
C47 C48 1.525(9) . ?
C47 C49 1.539(9) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50 0.9800 . ?
C50 C51 1.554(10) . ?
C50 C52 1.503(9) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53 0.9800 . ?
C53 C54 1.530(8) . ?
C53 C55 1.516(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 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
P1 Th1 C1 93.49(10) . . ?
P1 Th1 C2 83.80(10) . . ?
P1 Th1 C3 104.56(10) . . ?
P1 Th1 C4 131.27(11) . . ?
P1 Th1 C5 121.98(10) . . ?
P1 Th1 C15 110.28(10) . . ?
P1 Th1 C16 97.44(11) . . ?
P1 Th1 C17 114.90(12) . . ?
P1 Th1 C18 143.78(11) . . ?
P1 Th1 C28 40.00(10) . . ?
C2 Th1 C1 28.79(14) . . ?
C3 Th1 C1 47.93(15) . . ?
C3 Th1 C2 28.84(14) . . ?
C3 Th1 C15 141.99(14) . . ?
C3 Th1 C28 103.65(14) . . ?
C4 Th1 C1 47.92(15) . . ?
C4 Th1 C2 47.76(15) . . ?
C4 Th1 C3 29.52(15) . . ?
C4 Th1 C5 29.46(17) . . ?
C4 Th1 C15 118.44(15) . . ?
C4 Th1 C16 125.83(15) . . ?
C4 Th1 C18 78.13(15) . . ?
C4 Th1 C28 131.17(15) . . ?
C5 Th1 C1 28.58(13) . . ?
C5 Th1 C2 47.37(14) . . ?
C5 Th1 C3 48.30(16) . . ?
C5 Th1 C15 118.37(14) . . ?
C5 Th1 C18 71.24(15) . . ?
C5 Th1 C28 147.63(14) . . ?
C15 Th1 C1 140.73(14) . . ?
C15 Th1 C2 165.20(14) . . ?
C16 Th1 C1 120.40(15) . . ?
C16 Th1 C2 148.64(15) . . ?
C16 Th1 C3 155.28(15) . . ?
C16 Th1 C5 109.84(16) . . ?
C16 Th1 C15 29.00(15) . . ?
C16 Th1 C18 48.30(15) . . ?
C16 Th1 C28 100.43(14) . . ?
C17 Th1 C1 94.31(15) . . ?
C17 Th1 C2 122.94(15) . . ?
C17 Th1 C3 127.01(15) . . ?
C17 Th1 C4 98.84(16) . . ?
C17 Th1 C5 80.35(16) . . ?
C17 Th1 C15 47.73(15) . . ?
C17 Th1 C16 29.50(15) . . ?
C17 Th1 C18 29.50(16) . . ?
C17 Th1 C28 129.33(14) . . ?
C18 Th1 C1 95.63(15) . . ?
C18 Th1 C2 118.50(15) . . ?
C18 Th1 C3 107.53(14) . . ?
C18 Th1 C15 47.13(14) . . ?
C18 Th1 C28 140.70(14) . . ?
C27 Th1 P1 68.46(11) . . ?
C27 Th1 C1 138.59(15) . . ?
C27 Th1 C2 110.06(16) . . ?
C27 Th1 C3 99.17(16) . . ?
C27 Th1 C4 117.82(17) . . ?
C27 Th1 C5 146.27(17) . . ?
C27 Th1 C15 80.36(15) . . ?
C27 Th1 C16 99.31(16) . . ?
C27 Th1 C17 127.00(16) . . ?
C27 Th1 C18 121.29(16) . . ?
C27 Th1 C28 28.46(14) . . ?
C28 Th1 C1 123.20(14) . . ?
C28 Th1 C2 100.32(14) . . ?
C28 Th1 C15 93.69(14) . . ?
C28 P1 Th1 75.63(15) . . ?
C41 P1 Th1 166.21(18) . . ?
C41 P1 C28 108.3(2) . . ?
C2 C1 Th1 74.9(3) . . ?
C2 C1 C6 126.1(5) . . ?
C5 C1 Th1 73.1(3) . . ?
C5 C1 C2 107.1(5) . . ?
C5 C1 C6 126.5(5) . . ?
C6 C1 Th1 122.1(3) . . ?
Th1 C2 H2 115.7 . . ?
C1 C2 Th1 76.3(3) . . ?
C1 C2 H2 125.3 . . ?
C3 C2 Th1 74.7(3) . . ?
C3 C2 C1 109.4(4) . . ?
C3 C2 H2 125.3 . . ?
C2 C3 Th1 76.4(3) . . ?
C2 C3 C4 106.3(5) . . ?
C2 C3 C10 126.5(4) . . ?
C4 C3 Th1 72.4(3) . . ?
C4 C3 C10 126.3(5) . . ?
C10 C3 Th1 124.9(3) . . ?
Th1 C4 H4 111.7 . . ?
C3 C4 Th1 78.0(3) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Th1 77.0(3) . . ?
C5 C4 C3 108.5(5) . . ?
C5 C4 H4 125.8 . . ?
Th1 C5 H5 114.6 . . ?
C1 C5 Th1 78.4(3) . . ?
C1 C5 C4 108.7(5) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 Th1 73.5(3) . . ?
C4 C5 H5 125.7 . . ?
C1 C6 C7 113.2(5) . . ?
C1 C6 C8 108.8(5) . . ?
C7 C6 C8 107.9(5) . . ?
C9 C6 C1 111.3(5) . . ?
C9 C6 C7 108.7(6) . . ?
C9 C6 C8 106.7(6) . . ?
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 112.0(4) . . ?
C3 C10 C12 106.9(5) . . ?
C3 C10 C13 112.5(4) . . ?
C11 C10 C12 107.7(4) . . ?
C13 C10 C11 108.5(5) . . ?
C13 C10 C12 109.1(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 Th1 73.0(3) . . ?
C15 C14 C19 127.0(5) . . ?
C18 C14 Th1 71.3(3) . . ?
C18 C14 C15 105.9(5) . . ?
C18 C14 C19 126.9(5) . . ?
C19 C14 Th1 124.4(3) . . ?
Th1 C15 H15 115.2 . . ?
C14 C15 Th1 78.5(3) . . ?
C14 C15 H15 125.0 . . ?
C16 C15 Th1 73.2(3) . . ?
C16 C15 C14 109.9(5) . . ?
C16 C15 H15 125.0 . . ?
C15 C16 Th1 77.8(3) . . ?
C15 C16 C23 125.5(5) . . ?
C17 C16 Th1 72.4(3) . . ?
C17 C16 C15 106.4(5) . . ?
C17 C16 C23 126.9(5) . . ?
C23 C16 Th1 125.1(3) . . ?
Th1 C17 H17 110.2 . . ?
C16 C17 Th1 78.1(3) . . ?
C16 C17 H17 125.5 . . ?
C16 C17 C18 109.0(5) . . ?
C18 C17 Th1 78.7(3) . . ?
C18 C17 H17 125.5 . . ?
Th1 C18 H18 114.5 . . ?
C14 C18 Th1 80.2(3) . . ?
C14 C18 H18 125.6 . . ?
C17 C18 Th1 71.8(3) . . ?
C17 C18 C14 108.7(5) . . ?
C17 C18 H18 125.6 . . ?
C14 C19 C20 108.8(5) . . ?
C14 C19 C22 109.5(5) . . ?
C20 C19 C22 109.7(6) . . ?
C21 C19 C14 111.7(4) . . ?
C21 C19 C20 108.8(6) . . ?
C21 C19 C22 108.4(5) . . ?
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 111.4(4) . . ?
C16 C23 C25 111.8(5) . . ?
C16 C23 C26 106.9(4) . . ?
C24 C23 C25 110.1(5) . . ?
C24 C23 C26 109.4(5) . . ?
C25 C23 C26 107.2(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 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 Th1 93.3(3) . . ?
C28 C27 C29 125.4(5) . . ?
C29 C27 Th1 139.8(3) . . ?
P1 C28 Th1 64.37(14) . . ?
C27 C28 Th1 58.2(3) . . ?
C27 C28 P1 122.6(4) . . ?
C27 C28 C35 126.4(5) . . ?
C35 C28 Th1 174.8(3) . . ?
C35 C28 P1 110.9(3) . . ?
C30 C29 C27 121.5(5) . . ?
C34 C29 C27 121.8(5) . . ?
C34 C29 C30 116.5(5) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.7(5) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(5) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.8(5) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 118.9 . . ?
C33 C34 C29 122.2(5) . . ?
C33 C34 H34 118.9 . . ?
C28 C35 H35 105.6 . . ?
C36 C35 C28 116.9(4) . . ?
C36 C35 H35 105.6 . . ?
C36 C35 C40 109.9(4) . . ?
C40 C35 C28 112.3(4) . . ?
C40 C35 H35 105.6 . . ?
C35 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
C35 C36 C37 109.1(4) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C36 111.0(5) . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C37 C38 C39 111.3(5) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 C38 111.6(5) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C39 C40 C35 110.7(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 P1 121.3(4) . . ?
C42 C41 C46 119.7(5) . . ?
C46 C41 P1 119.0(4) . . ?
C41 C42 C47 123.1(5) . . ?
C43 C42 C41 119.4(5) . . ?
C43 C42 C47 117.5(5) . . ?
C42 C43 H43 118.7 . . ?
C42 C43 C44 122.5(5) . . ?
C44 C43 H43 118.7 . . ?
C43 C44 C45 118.0(5) . . ?
C43 C44 C50 118.8(5) . . ?
C45 C44 C50 123.2(5) . . ?
C44 C45 H45 118.8 . . ?
C44 C45 C46 122.4(5) . . ?
C46 C45 H45 118.8 . . ?
C41 C46 C53 123.0(4) . . ?
C45 C46 C41 118.0(5) . . ?
C45 C46 C53 118.9(4) . . ?
C42 C47 H47 107.6 . . ?
C42 C47 C48 112.3(5) . . ?
C42 C47 C49 110.2(5) . . ?
C48 C47 H47 107.6 . . ?
C48 C47 C49 111.3(5) . . ?
C49 C47 H47 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 H50 107.1 . . ?
C44 C50 C51 110.2(5) . . ?
C51 C50 H50 107.1 . . ?
C52 C50 C44 113.7(5) . . ?
C52 C50 H50 107.1 . . ?
C52 C50 C51 111.3(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 H53 107.8 . . ?
C46 C53 C54 113.5(4) . . ?
C54 C53 H53 107.8 . . ?
C55 C53 C46 108.6(4) . . ?
C55 C53 H53 107.8 . . ?
C55 C53 C54 111.1(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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 C28 C27 -0.5(4) . . . . ?
Th1 P1 C28 C35 -177.7(3) . . . . ?
Th1 P1 C41 C42 -31.3(11) . . . . ?
Th1 P1 C41 C46 148.8(5) . . . . ?
Th1 C1 C2 C3 68.1(4) . . . . ?
Th1 C1 C5 C4 -68.0(4) . . . . ?
Th1 C1 C6 C7 28.7(6) . . . . ?
Th1 C1 C6 C8 148.6(4) . . . . ?
Th1 C1 C6 C9 -94.1(6) . . . . ?
Th1 C2 C3 C4 66.8(3) . . . . ?
Th1 C2 C3 C10 -123.6(5) . . . . ?
Th1 C3 C4 C5 71.7(4) . . . . ?
Th1 C3 C10 C11 -60.1(6) . . . . ?
Th1 C3 C10 C12 -177.9(3) . . . . ?
Th1 C3 C10 C13 62.4(5) . . . . ?
Th1 C4 C5 C1 71.2(4) . . . . ?
Th1 C14 C15 C16 67.2(3) . . . . ?
Th1 C14 C18 C17 -66.8(4) . . . . ?
Th1 C14 C19 C20 121.8(5) . . . . ?
Th1 C14 C19 C21 1.7(7) . . . . ?
Th1 C14 C19 C22 -118.3(5) . . . . ?
Th1 C15 C16 C17 67.3(3) . . . . ?
Th1 C15 C16 C23 -124.7(5) . . . . ?
Th1 C16 C17 C18 73.6(4) . . . . ?
Th1 C16 C23 C24 -63.9(5) . . . . ?
Th1 C16 C23 C25 59.7(6) . . . . ?
Th1 C16 C23 C26 176.7(4) . . . . ?
Th1 C17 C18 C14 72.5(4) . . . . ?
Th1 C27 C28 P1 0.5(4) . . . . ?
Th1 C27 C28 C35 177.3(4) . . . . ?
Th1 C27 C29 C30 88.0(7) . . . . ?
Th1 C27 C29 C34 -86.7(7) . . . . ?
P1 C28 C35 C36 -150.1(4) . . . . ?
P1 C28 C35 C40 81.7(5) . . . . ?
P1 C41 C42 C43 -179.0(4) . . . . ?
P1 C41 C42 C47 3.2(8) . . . . ?
P1 C41 C46 C45 178.7(4) . . . . ?
P1 C41 C46 C53 -5.0(7) . . . . ?
C1 C2 C3 Th1 -69.1(3) . . . . ?
C1 C2 C3 C4 -2.3(6) . . . . ?
C1 C2 C3 C10 167.3(5) . . . . ?
C2 C1 C5 Th1 67.8(3) . . . . ?
C2 C1 C5 C4 -0.2(6) . . . . ?
C2 C1 C6 C7 -65.7(7) . . . . ?
C2 C1 C6 C8 54.1(7) . . . . ?
C2 C1 C6 C9 171.4(6) . . . . ?
C2 C3 C4 Th1 -69.6(3) . . . . ?
C2 C3 C4 C5 2.2(6) . . . . ?
C2 C3 C10 C11 39.1(7) . . . . ?
C2 C3 C10 C12 -78.6(6) . . . . ?
C2 C3 C10 C13 161.6(5) . . . . ?
C3 C4 C5 Th1 -72.5(4) . . . . ?
C3 C4 C5 C1 -1.2(6) . . . . ?
C4 C3 C10 C11 -153.3(5) . . . . ?
C4 C3 C10 C12 88.9(6) . . . . ?
C4 C3 C10 C13 -30.9(7) . . . . ?
C5 C1 C2 Th1 -66.5(3) . . . . ?
C5 C1 C2 C3 1.6(6) . . . . ?
C5 C1 C6 C7 120.8(6) . . . . ?
C5 C1 C6 C8 -119.4(6) . . . . ?
C5 C1 C6 C9 -2.1(8) . . . . ?
C6 C1 C2 Th1 119.0(5) . . . . ?
C6 C1 C2 C3 -172.9(5) . . . . ?
C6 C1 C5 Th1 -117.7(5) . . . . ?
C6 C1 C5 C4 174.3(5) . . . . ?
C10 C3 C4 Th1 120.8(5) . . . . ?
C10 C3 C4 C5 -167.4(5) . . . . ?
C14 C15 C16 Th1 -70.7(3) . . . . ?
C14 C15 C16 C17 -3.4(6) . . . . ?
C14 C15 C16 C23 164.6(5) . . . . ?
C15 C14 C18 Th1 65.3(3) . . . . ?
C15 C14 C18 C17 -1.4(5) . . . . ?
C15 C14 C19 C20 27.6(8) . . . . ?
C15 C14 C19 C21 -92.5(7) . . . . ?
C15 C14 C19 C22 147.5(6) . . . . ?
C15 C16 C17 Th1 -71.1(3) . . . . ?
C15 C16 C17 C18 2.5(6) . . . . ?
C15 C16 C23 C24 36.7(7) . . . . ?
C15 C16 C23 C25 160.4(5) . . . . ?
C15 C16 C23 C26 -82.7(6) . . . . ?
C16 C17 C18 Th1 -73.1(4) . . . . ?
C16 C17 C18 C14 -0.6(6) . . . . ?
C17 C16 C23 C24 -157.6(5) . . . . ?
C17 C16 C23 C25 -34.0(7) . . . . ?
C17 C16 C23 C26 82.9(6) . . . . ?
C18 C14 C15 Th1 -64.2(3) . . . . ?
C18 C14 C15 C16 3.0(5) . . . . ?
C18 C14 C19 C20 -146.6(6) . . . . ?
C18 C14 C19 C21 93.4(7) . . . . ?
C18 C14 C19 C22 -26.7(7) . . . . ?
C19 C14 C15 Th1 120.7(5) . . . . ?
C19 C14 C15 C16 -172.1(5) . . . . ?
C19 C14 C18 Th1 -119.5(5) . . . . ?
C19 C14 C18 C17 173.7(5) . . . . ?
C23 C16 C17 Th1 121.1(5) . . . . ?
C23 C16 C17 C18 -165.4(5) . . . . ?
C27 C28 C35 C36 32.9(7) . . . . ?
C27 C28 C35 C40 -95.4(6) . . . . ?
C27 C29 C30 C31 -176.5(5) . . . . ?
C27 C29 C34 C33 176.2(5) . . . . ?
C28 P1 C41 C42 73.4(5) . . . . ?
C28 P1 C41 C46 -106.5(4) . . . . ?
C28 C27 C29 C30 -109.8(6) . . . . ?
C28 C27 C29 C34 75.6(7) . . . . ?
C28 C35 C36 C37 170.2(5) . . . . ?
C28 C35 C40 C39 -168.9(4) . . . . ?
C29 C27 C28 Th1 -168.6(6) . . . . ?
C29 C27 C28 P1 -168.1(4) . . . . ?
C29 C27 C28 C35 8.7(8) . . . . ?
C29 C30 C31 C32 1.2(8) . . . . ?
C30 C29 C34 C33 1.3(8) . . . . ?
C30 C31 C32 C33 -0.4(9) . . . . ?
C31 C32 C33 C34 0.1(9) . . . . ?
C32 C33 C34 C29 -0.6(9) . . . . ?
C34 C29 C30 C31 -1.6(8) . . . . ?
C35 C36 C37 C38 58.7(6) . . . . ?
C36 C35 C40 C39 59.3(6) . . . . ?
C36 C37 C38 C39 -55.1(7) . . . . ?
C37 C38 C39 C40 53.4(7) . . . . ?
C38 C39 C40 C35 -55.4(6) . . . . ?
C40 C35 C36 C37 -60.4(6) . . . . ?
C41 P1 C28 Th1 -166.23(19) . . . . ?
C41 P1 C28 C27 -166.8(4) . . . . ?
C41 P1 C28 C35 16.1(4) . . . . ?
C41 C42 C43 C44 0.2(9) . . . . ?
C41 C42 C47 C48 -127.6(6) . . . . ?
C41 C42 C47 C49 107.6(6) . . . . ?
C41 C46 C53 C54 137.2(5) . . . . ?
C41 C46 C53 C55 -98.7(6) . . . . ?
C42 C41 C46 C45 -1.2(8) . . . . ?
C42 C41 C46 C53 175.1(5) . . . . ?
C42 C43 C44 C45 -0.8(10) . . . . ?
C42 C43 C44 C50 178.1(6) . . . . ?
C43 C42 C47 C48 54.6(7) . . . . ?
C43 C42 C47 C49 -70.1(7) . . . . ?
C43 C44 C45 C46 0.4(9) . . . . ?
C43 C44 C50 C51 -80.8(7) . . . . ?
C43 C44 C50 C52 153.5(6) . . . . ?
C44 C45 C46 C41 0.6(8) . . . . ?
C44 C45 C46 C53 -175.9(5) . . . . ?
C45 C44 C50 C51 98.1(7) . . . . ?
C45 C44 C50 C52 -27.6(9) . . . . ?
C45 C46 C53 C54 -46.5(7) . . . . ?
C45 C46 C53 C55 77.6(6) . . . . ?
C46 C41 C42 C43 0.8(8) . . . . ?
C46 C41 C42 C47 -176.9(5) . . . . ?
C47 C42 C43 C44 178.0(6) . . . . ?
C50 C44 C45 C46 -178.5(6) . . . . ?

_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 1.661
_oxdiff_exptl_absorpt_empirical_full_min 0.606
####################################################################### 
# 
# 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 1904635'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2016-11-08
_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         'C82 H130 Cl2 K2 P2 Th2, 2(C6 H6)'
_chemical_formula_sum            'C94 H142 Cl2 K2 P2 Th2'
_chemical_formula_weight         1947.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         c1h1P1Cl1K1Th1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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                   11.5986(3)
_cell_length_b                   19.4198(6)
_cell_length_c                   20.5637(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.147(3)
_cell_angle_gamma                90
_cell_volume                     4628.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.3490
_cell_measurement_theta_min      3.6140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.433
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85238
_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            'pale yellow'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25377
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.863
_diffrn_reflns_theta_min         3.300
_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 0.998
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  14.00   1.00    5.00    --  -11.04-103.00 -29.00   26
  2  ω    -18.00  88.00   1.00    5.00    --   12.61  77.00-180.00  106
  3  ω     12.00  87.00   1.00    5.00    --   12.61  37.00 -60.00   75
;
_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      -0.0134274000
_diffrn_orient_matrix_UB_12      0.0136009000
_diffrn_orient_matrix_UB_13      0.0308505000
_diffrn_orient_matrix_UB_21      0.0560472000
_diffrn_orient_matrix_UB_22      -0.0087621000
_diffrn_orient_matrix_UB_23      0.0122865000
_diffrn_orient_matrix_UB_31      0.0205334000
_diffrn_orient_matrix_UB_32      0.0327381000
_diffrn_orient_matrix_UB_33      -0.0094753000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8487
_reflns_number_total             11042
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.6a (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         1.129
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         11042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.013
_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)+(0.0082P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0708
_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)
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),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
2.c Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C46,C47)
2.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), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_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
Th1 Th 0.51447(2) 0.24254(2) 0.44089(2) 0.00884(5) Uani 1 1 d . . . . .
K1 K 0.43126(11) 0.41418(5) 0.55769(6) 0.0304(3) Uani 1 1 d . . . . .
Cl1 Cl 0.50149(9) 0.26472(5) 0.57160(5) 0.0156(2) Uani 1 1 d . . . . .
P1 P 0.54570(10) 0.37557(5) 0.41974(6) 0.0115(3) Uani 1 1 d . . . . .
C1 C 0.2836(4) 0.2372(2) 0.3870(2) 0.0123(10) Uani 1 1 d . . . . .
C2 C 0.2693(4) 0.21958(19) 0.4527(2) 0.0128(10) Uani 1 1 d . . . . .
H2 H 0.2342 0.2473 0.4831 0.015 Uiso 1 1 calc R . . . .
C3 C 0.3164(4) 0.1533(2) 0.4656(2) 0.0106(10) Uani 1 1 d . . . . .
C4 C 0.3650(4) 0.1313(2) 0.4073(2) 0.0139(10) Uani 1 1 d . . . . .
H4 H 0.4028 0.0897 0.4015 0.017 Uiso 1 1 calc R . . . .
C5 C 0.3472(4) 0.1822(2) 0.3592(2) 0.0127(10) Uani 1 1 d . . . . .
H5 H 0.3724 0.1803 0.3168 0.015 Uiso 1 1 calc R . . . .
C6 C 0.2204(4) 0.2944(2) 0.3490(3) 0.0179(11) Uani 1 1 d . . . . .
C7 C 0.2083(4) 0.3597(2) 0.3909(3) 0.0232(12) Uani 1 1 d . . . . .
H7A H 0.1729 0.3479 0.4309 0.035 Uiso 1 1 calc GR . . . .
H7B H 0.1613 0.3928 0.3676 0.035 Uiso 1 1 calc GR . . . .
H7C H 0.2833 0.3790 0.4004 0.035 Uiso 1 1 calc GR . . . .
C8 C 0.0985(4) 0.2670(2) 0.3307(3) 0.0264(13) Uani 1 1 d . . . . .
H8A H 0.1048 0.2254 0.3058 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.0569 0.3009 0.3053 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.0581 0.2576 0.3696 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.2805(4) 0.3126(2) 0.2866(2) 0.0223(12) Uani 1 1 d . . . . .
H9A H 0.3575 0.3281 0.2971 0.033 Uiso 1 1 calc GR . . . .
H9B H 0.2383 0.3485 0.2641 0.033 Uiso 1 1 calc GR . . . .
H9C H 0.2834 0.2727 0.2592 0.033 Uiso 1 1 calc GR . . . .
C10 C 0.3013(4) 0.1085(2) 0.5257(2) 0.0132(10) Uani 1 1 d . . . . .
C11 C 0.2565(4) 0.1492(2) 0.5830(2) 0.0178(11) Uani 1 1 d . . . . .
H11A H 0.3106 0.1848 0.5950 0.027 Uiso 1 1 calc GR . . . .
H11B H 0.2473 0.1189 0.6193 0.027 Uiso 1 1 calc GR . . . .
H11C H 0.1834 0.1695 0.5708 0.027 Uiso 1 1 calc GR . . . .
C12 C 0.2132(4) 0.0516(2) 0.5074(2) 0.0216(12) Uani 1 1 d . . . . .
H12A H 0.1413 0.0723 0.4934 0.032 Uiso 1 1 calc GR . . . .
H12B H 0.2014 0.0230 0.5446 0.032 Uiso 1 1 calc GR . . . .
H12C H 0.2421 0.0241 0.4728 0.032 Uiso 1 1 calc GR . . . .
C13 C 0.4156(4) 0.0738(2) 0.5470(2) 0.0212(12) Uani 1 1 d . . . . .
H13A H 0.4472 0.0506 0.5104 0.032 Uiso 1 1 calc GR . . . .
H13B H 0.4020 0.0410 0.5808 0.032 Uiso 1 1 calc GR . . . .
H13C H 0.4691 0.1081 0.5630 0.032 Uiso 1 1 calc GR . . . .
C14 C 0.7348(4) 0.1809(2) 0.4696(2) 0.0135(10) Uani 1 1 d . . . . .
C15 C 0.7545(4) 0.2292(2) 0.4187(2) 0.0120(10) Uani 1 1 d . . . . .
H15 H 0.7985 0.2690 0.4233 0.014 Uiso 1 1 calc R . . . .
C16 C 0.6971(4) 0.2073(2) 0.3604(2) 0.0111(10) Uani 1 1 d . . . . .
C17 C 0.6394(4) 0.1458(2) 0.3757(2) 0.0135(10) Uani 1 1 d . . . . .
H17 H 0.5944 0.1197 0.3466 0.016 Uiso 1 1 calc R . . . .
C18 C 0.6607(4) 0.13021(19) 0.4414(2) 0.0114(10) Uani 1 1 d . . . . .
H18 H 0.6308 0.0926 0.4631 0.014 Uiso 1 1 calc R . . . .
C19 C 0.7988(4) 0.1774(2) 0.5352(2) 0.0144(10) Uani 1 1 d . . . . .
C20 C 0.7324(4) 0.1373(2) 0.5855(2) 0.0166(11) Uani 1 1 d . . . . .
H20A H 0.6622 0.1612 0.5943 0.025 Uiso 1 1 calc GR . . . .
H20B H 0.7789 0.1333 0.6250 0.025 Uiso 1 1 calc GR . . . .
H20C H 0.7145 0.0922 0.5690 0.025 Uiso 1 1 calc GR . . . .
C21 C 0.9144(4) 0.1397(2) 0.5248(2) 0.0207(12) Uani 1 1 d . . . . .
H21A H 0.8991 0.0942 0.5085 0.031 Uiso 1 1 calc GR . . . .
H21B H 0.9575 0.1368 0.5655 0.031 Uiso 1 1 calc GR . . . .
H21C H 0.9582 0.1648 0.4940 0.031 Uiso 1 1 calc GR . . . .
C22 C 0.8267(4) 0.2491(2) 0.5619(2) 0.0214(11) Uani 1 1 d . . . . .
H22A H 0.8688 0.2745 0.5305 0.032 Uiso 1 1 calc GR . . . .
H22B H 0.8727 0.2450 0.6015 0.032 Uiso 1 1 calc GR . . . .
H22C H 0.7563 0.2728 0.5705 0.032 Uiso 1 1 calc GR . . . .
C23 C 0.7077(4) 0.2373(2) 0.2923(2) 0.0137(10) Uani 1 1 d . . . . .
C24 C 0.7648(4) 0.3086(2) 0.2943(2) 0.0221(12) Uani 1 1 d . . . . .
H24A H 0.7180 0.3399 0.3180 0.033 Uiso 1 1 calc GR . . . .
H24B H 0.7724 0.3253 0.2507 0.033 Uiso 1 1 calc GR . . . .
H24C H 0.8398 0.3053 0.3154 0.033 Uiso 1 1 calc GR . . . .
C25 C 0.7839(4) 0.1887(2) 0.2532(2) 0.0222(12) Uani 1 1 d . . . . .
H25A H 0.8590 0.1854 0.2743 0.033 Uiso 1 1 calc GR . . . .
H25B H 0.7912 0.2066 0.2100 0.033 Uiso 1 1 calc GR . . . .
H25C H 0.7492 0.1439 0.2509 0.033 Uiso 1 1 calc GR . . . .
C26 C 0.5899(4) 0.2433(2) 0.2566(2) 0.0249(12) Uani 1 1 d . . . . .
H26A H 0.5522 0.1993 0.2563 0.037 Uiso 1 1 calc GR . . . .
H26B H 0.6003 0.2581 0.2127 0.037 Uiso 1 1 calc GR . . . .
H26C H 0.5434 0.2763 0.2785 0.037 Uiso 1 1 calc GR . . . .
C27 C 0.6371(4) 0.44425(19) 0.3872(2) 0.0099(10) Uani 1 1 d . . . . .
C28 C 0.7438(4) 0.4625(2) 0.4187(2) 0.0112(10) Uani 1 1 d . . . . .
C29 C 0.8061(4) 0.5195(2) 0.3966(2) 0.0130(10) Uani 1 1 d . . . . .
H29 H 0.8746 0.5316 0.4186 0.016 Uiso 1 1 calc R . . . .
C30 C 0.7687(4) 0.5583(2) 0.3430(2) 0.0142(10) Uani 1 1 d . . . . .
C31 C 0.6682(4) 0.5375(2) 0.3102(2) 0.0158(11) Uani 1 1 d . . . . .
H31 H 0.6438 0.5613 0.2730 0.019 Uiso 1 1 calc R . . . .
C32 C 0.6020(4) 0.4820(2) 0.3312(2) 0.0133(10) Uani 1 1 d . . . . .
C33 C 0.7946(4) 0.4225(2) 0.4767(2) 0.0170(11) Uani 1 1 d . . . . .
H33 H 0.7529 0.3787 0.4787 0.020 Uiso 1 1 calc R . . . .
C34 C 0.7762(4) 0.4607(2) 0.5401(2) 0.0274(13) Uani 1 1 d . . . . .
H34A H 0.8201 0.5025 0.5408 0.041 Uiso 1 1 calc GR . . . .
H34B H 0.8009 0.4322 0.5761 0.041 Uiso 1 1 calc GR . . . .
H34C H 0.6958 0.4713 0.5434 0.041 Uiso 1 1 calc GR . . . .
C35 C 0.9229(4) 0.4055(2) 0.4684(3) 0.0213(12) Uani 1 1 d . . . . .
H35A H 0.9310 0.3787 0.4296 0.032 Uiso 1 1 calc GR . . . .
H35B H 0.9517 0.3798 0.5054 0.032 Uiso 1 1 calc GR . . . .
H35C H 0.9659 0.4475 0.4650 0.032 Uiso 1 1 calc GR . . . .
C36 C 0.8343(4) 0.6213(2) 0.3209(2) 0.0166(11) Uani 1 1 d . . . . .
H36 H 0.8121 0.6300 0.2752 0.020 Uiso 1 1 calc R . . . .
C37 C 0.9656(4) 0.6128(2) 0.3260(3) 0.0240(12) Uani 1 1 d . . . . .
H37A H 0.9897 0.6058 0.3707 0.036 Uiso 1 1 calc GR . . . .
H37B H 1.0018 0.6534 0.3098 0.036 Uiso 1 1 calc GR . . . .
H37C H 0.9878 0.5737 0.3007 0.036 Uiso 1 1 calc GR . . . .
C38 C 0.7998(5) 0.6843(2) 0.3607(3) 0.0331(15) Uani 1 1 d . . . . .
H38A H 0.7180 0.6915 0.3555 0.050 Uiso 1 1 calc GR . . . .
H38B H 0.8397 0.7242 0.3456 0.050 Uiso 1 1 calc GR . . . .
H38C H 0.8200 0.6767 0.4058 0.050 Uiso 1 1 calc GR . . . .
C39 C 0.4935(4) 0.4634(2) 0.2918(3) 0.0259(13) Uani 1 1 d . . . . .
H39 H 0.4648 0.4202 0.3098 0.031 Uiso 1 1 calc R . . . .
C40 C 0.3989(5) 0.5172(3) 0.2997(3) 0.0545(19) Uani 1 1 d . . . . .
H40A H 0.3824 0.5216 0.3449 0.082 Uiso 1 1 calc GR . . . .
H40B H 0.3304 0.5032 0.2756 0.082 Uiso 1 1 calc GR . . . .
H40C H 0.4245 0.5608 0.2836 0.082 Uiso 1 1 calc GR . . . .
C41 C 0.5129(5) 0.4507(3) 0.2209(3) 0.0454(17) Uani 1 1 d . . . . .
H41A H 0.5369 0.4926 0.2009 0.068 Uiso 1 1 calc GR . . . .
H41B H 0.4424 0.4349 0.1999 0.068 Uiso 1 1 calc GR . . . .
H41C H 0.5716 0.4163 0.2168 0.068 Uiso 1 1 calc GR . . . .
C42 C 0.8705(3) 0.5218(2) 0.17658(19) 0.0341(14) Uani 1 1 d . . . . .
H42 H 0.7905 0.5256 0.1760 0.041 Uiso 1 1 calc R . . . .
C43 C 0.9245(4) 0.46705(16) 0.20890(17) 0.051(2) Uani 1 1 d G . . . .
H43 H 0.8808 0.4343 0.2299 0.061 Uiso 1 1 calc R . . . .
C44 C 1.0440(5) 0.46125(18) 0.20980(19) 0.060(2) Uani 1 1 d G . . . .
H44 H 1.0802 0.4247 0.2314 0.072 Uiso 1 1 calc R . . . .
C45 C 1.1095(3) 0.5101(3) 0.1784(2) 0.058(2) Uani 1 1 d G . . . .
H45 H 1.1894 0.5063 0.1790 0.069 Uiso 1 1 calc R . . . .
C46 C 1.0554(3) 0.5648(2) 0.14605(18) 0.0434(17) Uani 1 1 d G . . . .
H46 H 1.0992 0.5976 0.1250 0.052 Uiso 1 1 calc R . . . .
C47 C 0.9359(4) 0.57065(15) 0.14515(17) 0.0361(15) Uani 1 1 d G . . . .
H47 H 0.8998 0.6073 0.1235 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 Cl1 2.7319(11) . ?
Th1 P1 2.6469(10) . ?
Th1 C1 2.861(4) . ?
Th1 C2 2.897(4) . ?
Th1 C3 2.937(4) . ?
Th1 C4 2.839(4) . ?
Th1 C5 2.778(4) . ?
Th1 C14 2.864(4) . ?
Th1 C15 2.849(4) . ?
Th1 C16 2.820(4) . ?
Th1 C17 2.752(4) . ?
Th1 C18 2.763(4) . ?
K1 K1 4.423(2) 3_666 ?
K1 Cl1 3.0252(14) . ?
K1 P1 3.2640(17) . ?
K1 C27 3.089(4) 3_666 ?
K1 C28 3.188(4) 3_666 ?
K1 C29 3.212(4) 3_666 ?
K1 C30 3.193(5) 3_666 ?
K1 C31 3.134(5) 3_666 ?
K1 C32 3.083(4) 3_666 ?
P1 C27 1.845(4) . ?
C1 C2 1.409(6) . ?
C1 C5 1.430(6) . ?
C1 C6 1.530(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.419(5) . ?
C3 C4 1.410(6) . ?
C3 C10 1.527(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.408(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.543(6) . ?
C6 C8 1.544(6) . ?
C6 C9 1.525(7) . ?
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 1.527(6) . ?
C10 C12 1.542(6) . ?
C10 C13 1.536(6) . ?
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 1.429(6) . ?
C14 C18 1.416(6) . ?
C14 C19 1.517(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.414(6) . ?
C16 C17 1.410(6) . ?
C16 C23 1.526(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.526(6) . ?
C19 C21 1.550(6) . ?
C19 C22 1.527(6) . ?
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 1.536(6) . ?
C23 C25 1.539(6) . ?
C23 C26 1.531(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 K1 3.089(4) 3_666 ?
C27 C28 1.421(6) . ?
C27 C32 1.412(6) . ?
C28 K1 3.188(4) 3_666 ?
C28 C29 1.406(6) . ?
C28 C33 1.522(6) . ?
C29 K1 3.211(4) 3_666 ?
C29 H29 0.9300 . ?
C29 C30 1.392(6) . ?
C30 K1 3.193(5) 3_666 ?
C30 C31 1.384(6) . ?
C30 C36 1.519(6) . ?
C31 K1 3.134(5) 3_666 ?
C31 H31 0.9300 . ?
C31 C32 1.400(6) . ?
C32 K1 3.083(4) 3_666 ?
C32 C39 1.515(6) . ?
C33 H33 0.9800 . ?
C33 C34 1.522(7) . ?
C33 C35 1.540(6) . ?
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 1.532(6) . ?
C36 C38 1.534(6) . ?
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 1.528(7) . ?
C39 C41 1.503(7) . ?
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 1.3900 . ?
C42 C47 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C47 1.3900 . ?
C47 H47 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 C1 107.54(10) . . ?
Cl1 Th1 C2 81.46(10) . . ?
Cl1 Th1 C3 81.39(9) . . ?
Cl1 Th1 C4 107.68(10) . . ?
Cl1 Th1 C5 126.78(10) . . ?
Cl1 Th1 C14 86.85(10) . . ?
Cl1 Th1 C15 105.19(10) . . ?
Cl1 Th1 C16 133.30(10) . . ?
Cl1 Th1 C17 129.53(10) . . ?
Cl1 Th1 C18 100.21(9) . . ?
P1 Th1 Cl1 91.19(3) . . ?
P1 Th1 C1 95.96(8) . . ?
P1 Th1 C2 107.74(8) . . ?
P1 Th1 C3 135.81(8) . . ?
P1 Th1 C4 142.06(9) . . ?
P1 Th1 C5 114.15(9) . . ?
P1 Th1 C14 108.39(9) . . ?
P1 Th1 C15 85.54(8) . . ?
P1 Th1 C16 91.71(8) . . ?
P1 Th1 C17 120.55(9) . . ?
P1 Th1 C18 133.12(10) . . ?
C1 Th1 C2 28.31(12) . . ?
C1 Th1 C3 47.06(12) . . ?
C1 Th1 C14 151.58(12) . . ?
C2 Th1 C3 28.15(11) . . ?
C4 Th1 C1 47.45(12) . . ?
C4 Th1 C2 46.44(12) . . ?
C4 Th1 C3 28.20(12) . . ?
C4 Th1 C14 105.31(12) . . ?
C4 Th1 C15 118.88(12) . . ?
C5 Th1 C1 29.33(11) . . ?
C5 Th1 C2 47.19(13) . . ?
C5 Th1 C3 47.37(13) . . ?
C5 Th1 C4 29.01(12) . . ?
C5 Th1 C14 123.07(12) . . ?
C5 Th1 C15 121.93(13) . . ?
C5 Th1 C16 93.75(13) . . ?
C14 Th1 C2 142.13(12) . . ?
C14 Th1 C3 114.54(12) . . ?
C15 Th1 C1 147.19(13) . . ?
C15 Th1 C2 165.25(11) . . ?
C15 Th1 C3 138.50(11) . . ?
C15 Th1 C14 28.98(12) . . ?
C16 Th1 C1 118.45(13) . . ?
C16 Th1 C2 140.60(13) . . ?
C16 Th1 C3 124.60(12) . . ?
C16 Th1 C4 97.93(13) . . ?
C16 Th1 C14 48.35(13) . . ?
C16 Th1 C15 28.89(12) . . ?
C17 Th1 C1 106.79(13) . . ?
C17 Th1 C2 118.18(12) . . ?
C17 Th1 C3 96.39(12) . . ?
C17 Th1 C4 71.95(13) . . ?
C17 Th1 C5 77.64(13) . . ?
C17 Th1 C14 48.13(13) . . ?
C17 Th1 C15 47.48(12) . . ?
C17 Th1 C16 29.28(12) . . ?
C17 Th1 C18 29.36(12) . . ?
C18 Th1 C1 122.54(12) . . ?
C18 Th1 C2 118.83(12) . . ?
C18 Th1 C3 90.99(12) . . ?
C18 Th1 C4 76.66(12) . . ?
C18 Th1 C5 94.80(12) . . ?
C18 Th1 C14 29.09(12) . . ?
C18 Th1 C15 47.58(12) . . ?
C18 Th1 C16 48.43(12) . . ?
Th1 K1 K1 101.20(4) . 3_666 ?
Cl1 K1 Th1 39.94(2) . . ?
Cl1 K1 K1 132.26(5) . 3_666 ?
Cl1 K1 P1 75.23(4) . . ?
Cl1 K1 C27 153.02(10) . 3_666 ?
Cl1 K1 C28 151.27(9) . 3_666 ?
Cl1 K1 C29 126.01(8) . 3_666 ?
Cl1 K1 C30 107.44(8) . 3_666 ?
Cl1 K1 C31 108.17(9) . 3_666 ?
Cl1 K1 C32 126.73(9) . 3_666 ?
P1 K1 Th1 38.61(2) . . ?
P1 K1 K1 62.64(3) . 3_666 ?
C27 K1 Th1 167.04(9) 3_666 . ?
C27 K1 K1 68.21(8) 3_666 3_666 ?
C27 K1 P1 129.94(9) 3_666 . ?
C27 K1 C28 26.10(11) 3_666 3_666 ?
C27 K1 C29 45.64(11) 3_666 3_666 ?
C27 K1 C30 54.08(11) 3_666 3_666 ?
C27 K1 C31 46.16(11) 3_666 3_666 ?
C28 K1 Th1 146.74(9) 3_666 . ?
C28 K1 K1 76.12(8) 3_666 3_666 ?
C28 K1 P1 125.93(9) 3_666 . ?
C28 K1 C29 25.37(10) 3_666 3_666 ?
C28 K1 C30 45.15(11) 3_666 3_666 ?
C29 K1 Th1 134.17(8) 3_666 . ?
C29 K1 K1 100.64(8) 3_666 3_666 ?
C29 K1 P1 136.66(10) 3_666 . ?
C30 K1 Th1 132.86(8) 3_666 . ?
C30 K1 K1 120.14(8) 3_666 3_666 ?
C30 K1 P1 157.43(10) 3_666 . ?
C30 K1 C29 25.10(11) 3_666 3_666 ?
C31 K1 Th1 145.60(8) 3_666 . ?
C31 K1 K1 113.01(8) 3_666 3_666 ?
C31 K1 P1 175.43(9) 3_666 . ?
C31 K1 C28 52.12(11) 3_666 3_666 ?
C31 K1 C29 43.86(12) 3_666 3_666 ?
C31 K1 C30 25.25(11) 3_666 3_666 ?
C32 K1 Th1 166.27(9) 3_666 . ?
C32 K1 K1 87.86(9) 3_666 3_666 ?
C32 K1 P1 149.42(9) 3_666 . ?
C32 K1 C27 26.45(11) 3_666 3_666 ?
C32 K1 C28 45.40(12) 3_666 3_666 ?
C32 K1 C29 52.27(12) 3_666 3_666 ?
C32 K1 C30 45.72(11) 3_666 3_666 ?
C32 K1 C31 26.01(11) 3_666 3_666 ?
Th1 Cl1 K1 94.75(4) . . ?
Th1 P1 K1 91.08(4) . . ?
C27 P1 Th1 148.12(14) . . ?
C27 P1 K1 114.04(14) . . ?
C2 C1 Th1 77.3(3) . . ?
C2 C1 C5 106.5(4) . . ?
C2 C1 C6 126.5(4) . . ?
C5 C1 Th1 72.1(2) . . ?
C5 C1 C6 125.6(4) . . ?
C6 C1 Th1 126.5(3) . . ?
Th1 C2 H2 115.0 . . ?
C1 C2 Th1 74.4(2) . . ?
C1 C2 H2 125.0 . . ?
C1 C2 C3 109.9(4) . . ?
C3 C2 Th1 77.5(2) . . ?
C3 C2 H2 125.0 . . ?
C2 C3 Th1 74.4(2) . . ?
C2 C3 C10 127.8(4) . . ?
C4 C3 Th1 72.1(2) . . ?
C4 C3 C2 106.2(4) . . ?
C4 C3 C10 125.3(4) . . ?
C10 C3 Th1 126.2(3) . . ?
Th1 C4 H4 113.9 . . ?
C3 C4 Th1 79.7(2) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 Th1 73.1(2) . . ?
C5 C4 C3 109.4(4) . . ?
C5 C4 H4 125.3 . . ?
Th1 C5 H5 110.3 . . ?
C1 C5 Th1 78.6(2) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 Th1 77.9(3) . . ?
C4 C5 C1 107.8(4) . . ?
C4 C5 H5 126.1 . . ?
C1 C6 C7 111.3(4) . . ?
C1 C6 C8 106.9(3) . . ?
C7 C6 C8 108.6(4) . . ?
C9 C6 C1 111.9(4) . . ?
C9 C6 C7 109.5(4) . . ?
C9 C6 C8 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 C12 107.8(4) . . ?
C3 C10 C13 110.9(4) . . ?
C11 C10 C3 112.5(3) . . ?
C11 C10 C12 108.5(4) . . ?
C11 C10 C13 108.8(4) . . ?
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 Th1 75.0(2) . . ?
C15 C14 C19 126.5(4) . . ?
C18 C14 Th1 71.5(2) . . ?
C18 C14 C15 105.5(4) . . ?
C18 C14 C19 127.0(4) . . ?
C19 C14 Th1 127.2(3) . . ?
Th1 C15 H15 116.3 . . ?
C14 C15 Th1 76.1(3) . . ?
C14 C15 H15 125.0 . . ?
C16 C15 Th1 74.4(2) . . ?
C16 C15 C14 109.9(4) . . ?
C16 C15 H15 125.0 . . ?
C15 C16 Th1 76.7(3) . . ?
C15 C16 C23 127.7(4) . . ?
C17 C16 Th1 72.7(3) . . ?
C17 C16 C15 106.1(4) . . ?
C17 C16 C23 125.7(4) . . ?
C23 C16 Th1 122.3(3) . . ?
Th1 C17 H17 113.1 . . ?
C16 C17 Th1 78.1(2) . . ?
C16 C17 H17 125.3 . . ?
C18 C17 Th1 75.7(2) . . ?
C18 C17 C16 109.4(4) . . ?
C18 C17 H17 125.3 . . ?
Th1 C18 H18 112.5 . . ?
C14 C18 Th1 79.4(2) . . ?
C14 C18 H18 125.5 . . ?
C17 C18 Th1 74.9(2) . . ?
C17 C18 C14 109.1(4) . . ?
C17 C18 H18 125.5 . . ?
C14 C19 C20 112.6(4) . . ?
C14 C19 C21 107.2(4) . . ?
C14 C19 C22 111.7(4) . . ?
C20 C19 C21 108.3(3) . . ?
C20 C19 C22 109.1(4) . . ?
C22 C19 C21 107.9(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 111.7(4) . . ?
C16 C23 C25 108.3(3) . . ?
C16 C23 C26 111.5(4) . . ?
C24 C23 C25 108.1(4) . . ?
C26 C23 C24 108.7(4) . . ?
C26 C23 C25 108.4(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 . . ?
P1 C27 K1 110.56(18) . 3_666 ?
C28 C27 K1 80.9(2) . 3_666 ?
C28 C27 P1 121.1(3) . . ?
C32 C27 K1 76.5(2) . 3_666 ?
C32 C27 P1 121.3(3) . . ?
C32 C27 C28 117.5(4) . . ?
C27 C28 K1 73.0(2) . 3_666 ?
C27 C28 C33 122.3(4) . . ?
C29 C28 K1 78.2(2) . 3_666 ?
C29 C28 C27 119.9(4) . . ?
C29 C28 C33 117.8(4) . . ?
C33 C28 K1 119.6(3) . 3_666 ?
K1 C29 H29 118.8 3_666 . ?
C28 C29 K1 76.4(3) . 3_666 ?
C28 C29 H29 118.9 . . ?
C30 C29 K1 76.7(3) . 3_666 ?
C30 C29 C28 122.3(4) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 K1 78.2(3) . 3_666 ?
C29 C30 C36 121.9(4) . . ?
C31 C30 K1 75.0(3) . 3_666 ?
C31 C30 C29 117.3(4) . . ?
C31 C30 C36 120.7(4) . . ?
C36 C30 K1 116.1(3) . 3_666 ?
K1 C31 H31 117.0 3_666 . ?
C30 C31 K1 79.8(3) . 3_666 ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.4(4) . . ?
C32 C31 K1 74.9(3) . 3_666 ?
C32 C31 H31 118.8 . . ?
C27 C32 K1 77.0(3) . 3_666 ?
C27 C32 C39 121.3(4) . . ?
C31 C32 K1 79.0(3) . 3_666 ?
C31 C32 C27 120.4(4) . . ?
C31 C32 C39 118.3(4) . . ?
C39 C32 K1 115.3(3) . 3_666 ?
C28 C33 H33 107.5 . . ?
C28 C33 C35 111.7(4) . . ?
C34 C33 C28 111.1(4) . . ?
C34 C33 H33 107.5 . . ?
C34 C33 C35 111.5(4) . . ?
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 108.0 . . ?
C30 C36 C37 113.6(4) . . ?
C30 C36 C38 109.9(4) . . ?
C37 C36 H36 108.0 . . ?
C37 C36 C38 109.1(4) . . ?
C38 C36 H36 108.0 . . ?
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 106.8 . . ?
C32 C39 C40 111.4(4) . . ?
C40 C39 H39 106.8 . . ?
C41 C39 C32 114.0(5) . . ?
C41 C39 H39 106.8 . . ?
C41 C39 C40 110.5(5) . . ?
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 C47 120.0 . . ?
C47 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 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 K1 -162.49(14) . . . 3_666 ?
Th1 P1 C27 C28 -70.9(5) . . . . ?
Th1 P1 C27 C32 111.1(4) . . . . ?
Th1 C1 C2 C3 -70.1(3) . . . . ?
Th1 C1 C5 C4 73.2(3) . . . . ?
Th1 C1 C6 C7 -61.3(5) . . . . ?
Th1 C1 C6 C8 -179.7(3) . . . . ?
Th1 C1 C6 C9 61.6(5) . . . . ?
Th1 C2 C3 C4 -65.5(3) . . . . ?
Th1 C2 C3 C10 124.0(4) . . . . ?
Th1 C3 C4 C5 -67.8(3) . . . . ?
Th1 C3 C10 C11 81.8(4) . . . . ?
Th1 C3 C10 C12 -158.6(3) . . . . ?
Th1 C3 C10 C13 -40.3(5) . . . . ?
Th1 C4 C5 C1 -73.6(3) . . . . ?
Th1 C14 C15 C16 -67.4(3) . . . . ?
Th1 C14 C18 C17 69.8(3) . . . . ?
Th1 C14 C19 C20 61.8(4) . . . . ?
Th1 C14 C19 C21 -179.3(3) . . . . ?
Th1 C14 C19 C22 -61.3(5) . . . . ?
Th1 C15 C16 C17 -67.2(3) . . . . ?
Th1 C15 C16 C23 120.8(4) . . . . ?
Th1 C16 C17 C18 -70.1(3) . . . . ?
Th1 C16 C23 C24 82.7(4) . . . . ?
Th1 C16 C23 C25 -158.3(3) . . . . ?
Th1 C16 C23 C26 -39.1(5) . . . . ?
Th1 C17 C18 C14 -72.9(3) . . . . ?
K1 P1 C27 K1 -23.4(2) . . . 3_666 ?
K1 P1 C27 C28 68.3(4) . . . . ?
K1 P1 C27 C32 -109.7(3) . . . . ?
K1 C27 C28 C29 -65.1(4) 3_666 . . . ?
K1 C27 C28 C33 114.7(4) 3_666 . . . ?
K1 C27 C32 C31 68.8(4) 3_666 . . . ?
K1 C27 C32 C39 -111.9(4) 3_666 . . . ?
K1 C28 C29 C30 -64.4(4) 3_666 . . . ?
K1 C28 C33 C34 -14.8(5) 3_666 . . . ?
K1 C28 C33 C35 -139.9(3) 3_666 . . . ?
K1 C29 C30 C31 -66.1(4) 3_666 . . . ?
K1 C29 C30 C36 113.6(4) 3_666 . . . ?
K1 C30 C31 C32 -64.7(4) 3_666 . . . ?
K1 C30 C36 C37 131.2(3) 3_666 . . . ?
K1 C30 C36 C38 8.7(5) 3_666 . . . ?
K1 C31 C32 C27 -67.7(4) 3_666 . . . ?
K1 C31 C32 C39 113.0(4) 3_666 . . . ?
K1 C32 C39 C40 19.6(5) 3_666 . . . ?
K1 C32 C39 C41 145.4(3) 3_666 . . . ?
P1 C27 C28 K1 -108.6(3) . . . 3_666 ?
P1 C27 C28 C29 -173.7(3) . . . . ?
P1 C27 C28 C33 6.2(6) . . . . ?
P1 C27 C32 K1 106.1(3) . . . 3_666 ?
P1 C27 C32 C31 174.9(3) . . . . ?
P1 C27 C32 C39 -5.8(6) . . . . ?
C1 C2 C3 Th1 68.1(3) . . . . ?
C1 C2 C3 C4 2.6(5) . . . . ?
C1 C2 C3 C10 -167.9(4) . . . . ?
C2 C1 C5 Th1 -70.3(3) . . . . ?
C2 C1 C5 C4 2.9(5) . . . . ?
C2 C1 C6 C7 40.5(6) . . . . ?
C2 C1 C6 C8 -77.8(5) . . . . ?
C2 C1 C6 C9 163.5(4) . . . . ?
C2 C3 C4 Th1 67.1(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C2 C3 C10 C11 -16.6(7) . . . . ?
C2 C3 C10 C12 103.0(5) . . . . ?
C2 C3 C10 C13 -138.7(4) . . . . ?
C3 C4 C5 Th1 72.3(3) . . . . ?
C3 C4 C5 C1 -1.3(5) . . . . ?
C4 C3 C10 C11 174.6(4) . . . . ?
C4 C3 C10 C12 -65.7(6) . . . . ?
C4 C3 C10 C13 52.5(6) . . . . ?
C5 C1 C2 Th1 66.7(3) . . . . ?
C5 C1 C2 C3 -3.4(5) . . . . ?
C5 C1 C6 C7 -154.8(4) . . . . ?
C5 C1 C6 C8 86.8(5) . . . . ?
C5 C1 C6 C9 -31.9(6) . . . . ?
C6 C1 C2 Th1 -126.2(4) . . . . ?
C6 C1 C2 C3 163.7(4) . . . . ?
C6 C1 C5 Th1 122.5(4) . . . . ?
C6 C1 C5 C4 -164.3(4) . . . . ?
C10 C3 C4 Th1 -122.1(4) . . . . ?
C10 C3 C4 C5 170.0(4) . . . . ?
C14 C15 C16 Th1 68.5(3) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C14 C15 C16 C23 -170.7(4) . . . . ?
C15 C14 C18 Th1 -67.9(3) . . . . ?
C15 C14 C18 C17 1.9(5) . . . . ?
C15 C14 C19 C20 160.7(4) . . . . ?
C15 C14 C19 C21 -80.3(5) . . . . ?
C15 C14 C19 C22 37.6(6) . . . . ?
C15 C16 C17 Th1 70.1(3) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C15 C16 C23 C24 -15.6(6) . . . . ?
C15 C16 C23 C25 103.3(5) . . . . ?
C15 C16 C23 C26 -137.4(4) . . . . ?
C16 C17 C18 Th1 71.6(3) . . . . ?
C16 C17 C18 C14 -1.3(5) . . . . ?
C17 C16 C23 C24 173.9(4) . . . . ?
C17 C16 C23 C25 -67.2(6) . . . . ?
C17 C16 C23 C26 52.1(6) . . . . ?
C18 C14 C15 Th1 65.4(3) . . . . ?
C18 C14 C15 C16 -2.0(5) . . . . ?
C18 C14 C19 C20 -32.5(6) . . . . ?
C18 C14 C19 C21 86.5(5) . . . . ?
C18 C14 C19 C22 -155.6(4) . . . . ?
C19 C14 C15 Th1 -125.4(4) . . . . ?
C19 C14 C15 C16 167.2(4) . . . . ?
C19 C14 C18 Th1 123.1(4) . . . . ?
C19 C14 C18 C17 -167.1(4) . . . . ?
C23 C16 C17 Th1 -117.8(4) . . . . ?
C23 C16 C17 C18 172.2(4) . . . . ?
C27 C28 C29 K1 62.4(4) . . . 3_666 ?
C27 C28 C29 C30 -2.0(7) . . . . ?
C27 C28 C33 C34 -102.7(5) . . . . ?
C27 C28 C33 C35 132.2(4) . . . . ?
C27 C32 C39 C40 109.4(5) . . . . ?
C27 C32 C39 C41 -124.7(5) . . . . ?
C28 C27 C32 K1 -72.0(4) . . . 3_666 ?
C28 C27 C32 C31 -3.2(6) . . . . ?
C28 C27 C32 C39 176.1(4) . . . . ?
C28 C29 C30 K1 64.2(4) . . . 3_666 ?
C28 C29 C30 C31 -1.9(7) . . . . ?
C28 C29 C30 C36 177.8(4) . . . . ?
C29 C28 C33 C34 77.2(5) . . . . ?
C29 C28 C33 C35 -47.9(5) . . . . ?
C29 C30 C31 K1 67.9(4) . . . 3_666 ?
C29 C30 C31 C32 3.2(7) . . . . ?
C29 C30 C36 C37 39.1(6) . . . . ?
C29 C30 C36 C38 -83.5(5) . . . . ?
C30 C31 C32 K1 67.1(4) . . . 3_666 ?
C30 C31 C32 C27 -0.7(7) . . . . ?
C30 C31 C32 C39 -179.9(4) . . . . ?
C31 C30 C36 C37 -141.3(5) . . . . ?
C31 C30 C36 C38 96.1(5) . . . . ?
C31 C32 C39 C40 -71.3(6) . . . . ?
C31 C32 C39 C41 54.5(6) . . . . ?
C32 C27 C28 K1 69.5(3) . . . 3_666 ?
C32 C27 C28 C29 4.4(6) . . . . ?
C32 C27 C28 C33 -175.7(4) . . . . ?
C33 C28 C29 K1 -117.4(4) . . . 3_666 ?
C33 C28 C29 C30 178.2(4) . . . . ?
C36 C30 C31 K1 -111.8(4) . . . 3_666 ?
C36 C30 C31 C32 -176.4(4) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C47 C42 C43 C44 0.0 . . . . ?

_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 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.817
####################################################################### 
# 
# 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_compound11
_database_code_depnum_ccdc_archive 'CCDC 1904627'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2019-03-25
_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         'C96 H140 Cl2 K2 N2 P2 Th2'
_chemical_formula_sum            'C96 H140 Cl2 K2 N2 P2 Th2'
_chemical_formula_weight         1997.21
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.8824(6)
_cell_length_b                   11.6832(3)
_cell_length_c                   32.2158(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.277(2)
_cell_angle_gamma                90
_cell_volume                     9357.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5234
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.1420
_cell_measurement_theta_min      4.1690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92851
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            17598
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.294
_diffrn_reflns_theta_min         4.181
_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 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  17.00   1.00    5.00    --  -41.49  37.00  60.00   83
  2  ω   -115.00 -17.00   1.00    5.00    --  -41.49 -37.00-120.00   98
  3  ω    -43.00  -5.00   1.00    5.00    --  -41.49 125.00 120.00   38
  4  ω     69.00 106.00   1.00    5.00    --   41.49 165.00-134.00   37
  5  ω     26.00  65.00   1.00   10.00    --  107.19 -15.00  60.00   39
  6  ω     84.00 139.00   1.00   10.00    --  107.19 -15.00  60.00   55
  7  ω     36.00  95.00   1.00   10.00    --  107.19 -61.00 -60.00   59
  8  ω    103.00 170.00   1.00   10.00    --  107.19  45.00-120.00   67
  9  ω     35.00 128.00   1.00   10.00    --  107.19 -30.00-150.00   93
 10  ω    137.00 177.00   1.00   10.00    --  107.19  61.00 150.00   40
 11  ω     82.00 126.00   1.00   10.00    --  107.19  61.00 150.00   44
;
_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      0.0235553000
_diffrn_orient_matrix_UB_12      0.0521708000
_diffrn_orient_matrix_UB_13      -0.0392389000
_diffrn_orient_matrix_UB_21      -0.0485743000
_diffrn_orient_matrix_UB_22      -0.0450468000
_diffrn_orient_matrix_UB_23      -0.0262913000
_diffrn_orient_matrix_UB_31      -0.0304012000
_diffrn_orient_matrix_UB_32      0.1124312000
_diffrn_orient_matrix_UB_33      0.0077058000
_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                7259
_reflns_number_total             9078
_reflns_odcompleteness_completeness 99.77
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.176
_refine_diff_density_min         -2.378
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+15.4731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1006
_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:
 C40(H40), C43(H43), C46(H46)
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),
 C31(H31), C32(H32), C33(H33), C36(H36), C38(H38)
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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.6297(3) 0.2346(6) 0.4831(2) 0.0240(15) Uani 1 1 d . . . . .
C2 C 0.6136(3) 0.1505(6) 0.45384(19) 0.0220(13) Uani 1 1 d . . . . .
H2 H 0.5791 0.1200 0.4506 0.026 Uiso 1 1 calc R . . . .
C3 C 0.6583(3) 0.1193(5) 0.42990(19) 0.0170(13) Uani 1 1 d . . . . .
C4 C 0.7008(3) 0.1898(6) 0.44306(19) 0.0204(13) Uani 1 1 d . . . . .
H4 H 0.7348 0.1906 0.4321 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6839(3) 0.2597(6) 0.4758(2) 0.0274(15) Uani 1 1 d . . . . .
H5 H 0.7050 0.3135 0.4902 0.033 Uiso 1 1 calc R . . . .
C6 C 0.5964(3) 0.2771(7) 0.5189(2) 0.0305(17) Uani 1 1 d . . . . .
C7 C 0.6330(4) 0.3475(9) 0.5495(2) 0.052(3) Uani 1 1 d . . . . .
H7A H 0.6599 0.2983 0.5621 0.078 Uiso 1 1 calc GR . . . .
H7B H 0.6116 0.3800 0.5707 0.078 Uiso 1 1 calc GR . . . .
H7C H 0.6501 0.4078 0.5347 0.078 Uiso 1 1 calc GR . . . .
C8 C 0.5746(5) 0.1796(8) 0.5417(3) 0.064(3) Uani 1 1 d . . . . .
H8A H 0.5477 0.1416 0.5246 0.097 Uiso 1 1 calc GR . . . .
H8B H 0.5589 0.2067 0.5666 0.097 Uiso 1 1 calc GR . . . .
H8C H 0.6031 0.1269 0.5489 0.097 Uiso 1 1 calc GR . . . .
C9 C 0.5523(3) 0.3555(8) 0.5034(2) 0.041(2) Uani 1 1 d . . . . .
H9A H 0.5675 0.4174 0.4882 0.061 Uiso 1 1 calc GR . . . .
H9B H 0.5336 0.3854 0.5265 0.061 Uiso 1 1 calc GR . . . .
H9C H 0.5275 0.3137 0.4855 0.061 Uiso 1 1 calc GR . . . .
C10 C 0.6597(3) 0.0203(5) 0.3993(2) 0.0230(14) Uani 1 1 d . . . . .
C11 C 0.6468(3) -0.0900(6) 0.4233(2) 0.0264(15) Uani 1 1 d . . . . .
H11A H 0.6727 -0.0995 0.4460 0.040 Uiso 1 1 calc GR . . . .
H11B H 0.6484 -0.1546 0.4050 0.040 Uiso 1 1 calc GR . . . .
H11C H 0.6114 -0.0843 0.4340 0.040 Uiso 1 1 calc GR . . . .
C12 C 0.6173(3) 0.0343(6) 0.3636(2) 0.0315(17) Uani 1 1 d . . . . .
H12A H 0.5825 0.0447 0.3748 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.6169 -0.0329 0.3464 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.6260 0.0998 0.3472 0.047 Uiso 1 1 calc GR . . . .
C13 C 0.7152(3) 0.0100(7) 0.3813(2) 0.0345(18) Uani 1 1 d . . . . .
H13A H 0.7245 0.0810 0.3684 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.7149 -0.0502 0.3610 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.7413 -0.0074 0.4032 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.6024(3) 0.5805(5) 0.38356(19) 0.0182(13) Uani 1 1 d . . . . .
C15 C 0.6589(3) 0.5750(5) 0.37852(19) 0.0192(13) Uani 1 1 d . . . . .
H15 H 0.6754 0.5789 0.3532 0.023 Uiso 1 1 calc R . . . .
C16 C 0.6860(3) 0.5629(6) 0.4173(2) 0.0191(13) Uani 1 1 d . . . . .
C17 C 0.6462(3) 0.5570(6) 0.44696(18) 0.0196(13) Uani 1 1 d . . . . .
H17 H 0.6526 0.5483 0.4754 0.023 Uiso 1 1 calc R . . . .
C18 C 0.5946(3) 0.5664(6) 0.42665(19) 0.0206(13) Uani 1 1 d . . . . .
H18 H 0.5617 0.5638 0.4393 0.025 Uiso 1 1 calc R . . . .
C19 C 0.5604(3) 0.6098(6) 0.35020(19) 0.0191(13) Uani 1 1 d . . . . .
C20 C 0.5663(3) 0.5381(7) 0.3111(2) 0.0304(16) Uani 1 1 d . . . . .
H20A H 0.6032 0.5387 0.3034 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.5441 0.5697 0.2889 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.5553 0.4609 0.3163 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.5675(3) 0.7367(6) 0.3390(2) 0.0291(16) Uani 1 1 d . . . . .
H21A H 0.5613 0.7832 0.3629 0.044 Uiso 1 1 calc GR . . . .
H21B H 0.5422 0.7569 0.3169 0.044 Uiso 1 1 calc GR . . . .
H21C H 0.6034 0.7492 0.3302 0.044 Uiso 1 1 calc GR . . . .
C22 C 0.5035(3) 0.5947(6) 0.3653(2) 0.0242(14) Uani 1 1 d . . . . .
H22A H 0.4980 0.5161 0.3728 0.036 Uiso 1 1 calc GR . . . .
H22B H 0.4779 0.6159 0.3436 0.036 Uiso 1 1 calc GR . . . .
H22C H 0.4987 0.6425 0.3891 0.036 Uiso 1 1 calc GR . . . .
C23 C 0.7467(3) 0.5691(6) 0.4257(2) 0.0243(15) Uani 1 1 d . . . . .
C24 C 0.7757(3) 0.4750(7) 0.4029(3) 0.0350(18) Uani 1 1 d . . . . .
H24A H 0.7652 0.4018 0.4134 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.8138 0.4845 0.4071 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.7662 0.4794 0.3737 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.7668(3) 0.6851(7) 0.4096(2) 0.0333(17) Uani 1 1 d . . . . .
H25A H 0.7591 0.6903 0.3803 0.050 Uiso 1 1 calc GR . . . .
H25B H 0.8049 0.6911 0.4151 0.050 Uiso 1 1 calc GR . . . .
H25C H 0.7489 0.7460 0.4235 0.050 Uiso 1 1 calc GR . . . .
C26 C 0.7620(3) 0.5618(8) 0.4722(2) 0.0360(19) Uani 1 1 d . . . . .
H26A H 0.7441 0.6217 0.4867 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.8002 0.5702 0.4762 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.7511 0.4889 0.4827 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.5044(2) 0.2516(6) 0.37213(19) 0.0189(13) Uani 1 1 d . . . . .
C28 C 0.4664(3) 0.2426(6) 0.40726(19) 0.0194(13) Uani 1 1 d . . . . .
C29 C 0.4496(3) 0.3406(6) 0.4275(2) 0.0286(16) Uani 1 1 d . . . . .
H29 H 0.4606 0.4116 0.4180 0.034 Uiso 1 1 calc R . . . .
C30 C 0.4169(3) 0.3367(7) 0.4613(2) 0.0308(16) Uani 1 1 d . . . . .
H30 H 0.4060 0.4037 0.4741 0.037 Uiso 1 1 calc R . . . .
C31 C 0.4011(3) 0.2315(6) 0.4757(2) 0.0262(15) Uani 1 1 d . . . . .
H31 H 0.3794 0.2272 0.4985 0.031 Uiso 1 1 calc R . . . .
C32 C 0.4169(4) 0.1332(7) 0.4566(3) 0.041(2) Uani 1 1 d . . . . .
H32 H 0.4067 0.0624 0.4668 0.049 Uiso 1 1 calc R . . . .
C33 C 0.4486(4) 0.1393(7) 0.4218(2) 0.0386(19) Uani 1 1 d . . . . .
H33 H 0.4578 0.0722 0.4082 0.046 Uiso 1 1 calc R . . . .
C34 C 0.4140(3) 0.1723(6) 0.31819(18) 0.0212(14) Uani 1 1 d . . . . .
C35 C 0.3785(3) 0.2659(6) 0.31713(18) 0.0198(13) Uani 1 1 d . . . . .
C36 C 0.3242(3) 0.2494(6) 0.30352(19) 0.0197(13) Uani 1 1 d . . . . .
H36 H 0.3011 0.3120 0.3025 0.024 Uiso 1 1 calc R . . . .
C37 C 0.3045(3) 0.1433(6) 0.29172(18) 0.0219(13) Uani 1 1 d . . . . .
C38 C 0.3396(3) 0.0506(6) 0.29468(19) 0.0239(14) Uani 1 1 d . . . . .
H38 H 0.3266 -0.0217 0.2876 0.029 Uiso 1 1 calc R . . . .
C39 C 0.3937(3) 0.0620(6) 0.30795(19) 0.0238(14) Uani 1 1 d . . . . .
C40 C 0.3956(3) 0.3884(6) 0.3267(2) 0.0195(13) Uani 1 1 d . . . . .
H40 H 0.4305 0.3846 0.3418 0.023 Uiso 1 1 calc R . . . .
C41 C 0.3571(3) 0.4516(6) 0.3547(2) 0.0274(15) Uani 1 1 d . . . . .
H41A H 0.3236 0.4651 0.3396 0.041 Uiso 1 1 calc GR . . . .
H41B H 0.3727 0.5235 0.3631 0.041 Uiso 1 1 calc GR . . . .
H41C H 0.3508 0.4060 0.3788 0.041 Uiso 1 1 calc GR . . . .
C42 C 0.4040(3) 0.4536(6) 0.2865(2) 0.0293(16) Uani 1 1 d . . . . .
H42A H 0.4340 0.4213 0.2727 0.044 Uiso 1 1 calc GR . . . .
H42B H 0.4113 0.5326 0.2928 0.044 Uiso 1 1 calc GR . . . .
H42C H 0.3722 0.4480 0.2688 0.044 Uiso 1 1 calc GR . . . .
C43 C 0.2464(3) 0.1235(6) 0.2756(2) 0.0238(15) Uani 1 1 d . . . . .
H43 H 0.2311 0.0620 0.2922 0.029 Uiso 1 1 calc R . . . .
C44 C 0.2100(3) 0.2275(7) 0.2787(2) 0.0334(17) Uani 1 1 d . . . . .
H44A H 0.2109 0.2546 0.3068 0.050 Uiso 1 1 calc GR . . . .
H44B H 0.1738 0.2067 0.2704 0.050 Uiso 1 1 calc GR . . . .
H44C H 0.2223 0.2868 0.2608 0.050 Uiso 1 1 calc GR . . . .
C45 C 0.2458(3) 0.0833(7) 0.2302(2) 0.0334(18) Uani 1 1 d . . . . .
H45A H 0.2603 0.1425 0.2132 0.050 Uiso 1 1 calc GR . . . .
H45B H 0.2095 0.0670 0.2208 0.050 Uiso 1 1 calc GR . . . .
H45C H 0.2673 0.0155 0.2282 0.050 Uiso 1 1 calc GR . . . .
C46 C 0.4274(3) -0.0447(6) 0.3093(2) 0.0279(15) Uani 1 1 d . . . . .
H46 H 0.4638 -0.0231 0.3191 0.034 Uiso 1 1 calc R . . . .
C47 C 0.4318(3) -0.0998(8) 0.2671(2) 0.041(2) Uani 1 1 d . . . . .
H47A H 0.3967 -0.1218 0.2566 0.061 Uiso 1 1 calc GR . . . .
H47B H 0.4543 -0.1664 0.2696 0.061 Uiso 1 1 calc GR . . . .
H47C H 0.4472 -0.0463 0.2483 0.061 Uiso 1 1 calc GR . . . .
C48 C 0.4063(4) -0.1299(8) 0.3396(3) 0.063(3) Uani 1 1 d . . . . .
H48A H 0.4066 -0.0965 0.3668 0.094 Uiso 1 1 calc GR . . . .
H48B H 0.4286 -0.1970 0.3401 0.094 Uiso 1 1 calc GR . . . .
H48C H 0.3701 -0.1507 0.3312 0.094 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.68457(6) 0.31466(14) 0.33270(5) 0.0237(3) Uani 1 1 d . . . . .
K1 K 0.59700(6) 0.21906(15) 0.27516(4) 0.0298(3) Uani 1 1 d . . . . .
N1 N 0.5523(2) 0.2977(5) 0.38043(15) 0.0171(11) Uani 1 1 d . . . . .
P1 P 0.48801(7) 0.19494(17) 0.32257(5) 0.0252(4) Uani 1 1 d . . . . .
Th1 Th 0.63026(2) 0.34845(2) 0.40444(2) 0.01539(7) 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 1.410(9) . ?
C1 C5 1.409(10) . ?
C1 C6 1.529(9) . ?
C1 Th1 2.864(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.426(8) . ?
C2 Th1 2.847(7) . ?
C3 C4 1.393(9) . ?
C3 C10 1.522(8) . ?
C3 Th1 2.878(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.412(9) . ?
C4 Th1 2.810(6) . ?
C5 H5 0.9300 . ?
C5 Th1 2.811(7) . ?
C6 C7 1.553(11) . ?
C6 C8 1.471(11) . ?
C6 C9 1.500(11) . ?
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 1.544(9) . ?
C10 C12 1.538(9) . ?
C10 C13 1.525(9) . ?
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 1.424(9) . ?
C14 C18 1.419(8) . ?
C14 C19 1.507(9) . ?
C14 Th1 2.872(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.405(9) . ?
C15 Th1 2.874(6) . ?
C16 C17 1.405(8) . ?
C16 C23 1.525(9) . ?
C16 Th1 2.887(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.422(9) . ?
C17 Th1 2.816(6) . ?
C18 H18 0.9300 . ?
C18 Th1 2.799(6) . ?
C19 C20 1.526(9) . ?
C19 C21 1.537(9) . ?
C19 C22 1.527(8) . ?
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 1.520(10) . ?
C23 C25 1.541(10) . ?
C23 C26 1.531(9) . ?
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 1.506(9) . ?
C27 N1 1.327(8) . ?
C27 P1 1.761(6) . ?
C28 C29 1.391(9) . ?
C28 C33 1.374(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.367(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.399(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.406(9) . ?
C34 C39 1.418(10) . ?
C34 K1 3.058(6) 2_655 ?
C34 P1 1.860(7) . ?
C35 C36 1.416(9) . ?
C35 C40 1.521(9) . ?
C35 K1 3.107(6) 2_655 ?
C36 H36 0.9300 . ?
C36 C37 1.381(10) . ?
C36 K1 3.284(6) 2_655 ?
C37 C38 1.391(10) . ?
C37 C43 1.536(9) . ?
C37 K1 3.442(6) 2_655 ?
C38 H38 0.9300 . ?
C38 C39 1.404(9) . ?
C38 K1 3.422(7) 2_655 ?
C39 C46 1.502(10) . ?
C39 K1 3.262(7) 2_655 ?
C40 H40 0.9800 . ?
C40 C41 1.530(8) . ?
C40 C42 1.525(9) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 K1 3.385(8) 2_655 ?
C43 H43 0.9800 . ?
C43 C44 1.521(10) . ?
C43 C45 1.536(10) . ?
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 1.511(10) . ?
C46 C48 1.504(11) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
Cl1 K1 3.018(2) . ?
Cl1 Th1 2.7516(15) . ?
K1 C34 3.058(6) 2_655 ?
K1 C35 3.107(6) 2_655 ?
K1 C36 3.284(6) 2_655 ?
K1 C37 3.442(6) 2_655 ?
K1 C38 3.422(7) 2_655 ?
K1 C39 3.262(7) 2_655 ?
K1 K1 5.031(3) 2_655 ?
K1 P1 3.178(2) . ?
K1 P1 3.733(2) 2_655 ?
K1 Th1 4.4768(15) . ?
N1 Th1 2.143(5) . ?
P1 K1 3.733(2) 2_655 ?

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 125.6(7) . . ?
C2 C1 Th1 75.1(4) . . ?
C5 C1 C2 106.4(6) . . ?
C5 C1 C6 127.6(7) . . ?
C5 C1 Th1 73.6(4) . . ?
C6 C1 Th1 122.5(4) . . ?
C1 C2 H2 125.3 . . ?
C1 C2 C3 109.4(6) . . ?
C1 C2 Th1 76.3(4) . . ?
C3 C2 H2 125.3 . . ?
C3 C2 Th1 76.7(4) . . ?
Th1 C2 H2 113.7 . . ?
C2 C3 C10 125.6(6) . . ?
C2 C3 Th1 74.4(4) . . ?
C4 C3 C2 106.5(6) . . ?
C4 C3 C10 127.6(6) . . ?
C4 C3 Th1 73.1(4) . . ?
C10 C3 Th1 122.3(4) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 C5 108.9(6) . . ?
C3 C4 Th1 78.5(4) . . ?
C5 C4 H4 125.6 . . ?
C5 C4 Th1 75.5(4) . . ?
Th1 C4 H4 112.7 . . ?
C1 C5 C4 108.7(6) . . ?
C1 C5 H5 125.7 . . ?
C1 C5 Th1 77.7(4) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 Th1 75.4(4) . . ?
Th1 C5 H5 113.5 . . ?
C1 C6 C7 109.1(7) . . ?
C8 C6 C1 110.3(6) . . ?
C8 C6 C7 108.1(7) . . ?
C8 C6 C9 111.2(8) . . ?
C9 C6 C1 111.0(6) . . ?
C9 C6 C7 107.0(7) . . ?
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 107.3(5) . . ?
C3 C10 C12 111.8(5) . . ?
C3 C10 C13 110.5(6) . . ?
C12 C10 C11 108.3(6) . . ?
C13 C10 C11 109.5(6) . . ?
C13 C10 C12 109.2(6) . . ?
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 126.0(6) . . ?
C15 C14 Th1 75.7(4) . . ?
C18 C14 C15 106.2(6) . . ?
C18 C14 C19 127.4(6) . . ?
C18 C14 Th1 72.7(4) . . ?
C19 C14 Th1 122.4(4) . . ?
C14 C15 H15 124.9 . . ?
C14 C15 Th1 75.6(4) . . ?
C16 C15 C14 110.2(5) . . ?
C16 C15 H15 124.9 . . ?
C16 C15 Th1 76.4(4) . . ?
Th1 C15 H15 115.0 . . ?
C15 C16 C23 126.3(6) . . ?
C15 C16 Th1 75.4(4) . . ?
C17 C16 C15 106.4(6) . . ?
C17 C16 C23 127.0(6) . . ?
C17 C16 Th1 73.0(4) . . ?
C23 C16 Th1 122.2(4) . . ?
C16 C17 H17 125.3 . . ?
C16 C17 C18 109.4(5) . . ?
C16 C17 Th1 78.6(4) . . ?
C18 C17 H17 125.3 . . ?
C18 C17 Th1 74.7(4) . . ?
Th1 C17 H17 113.6 . . ?
C14 C18 C17 107.7(5) . . ?
C14 C18 H18 126.1 . . ?
C14 C18 Th1 78.4(4) . . ?
C17 C18 H18 126.1 . . ?
C17 C18 Th1 76.0(4) . . ?
Th1 C18 H18 112.1 . . ?
C14 C19 C20 112.2(6) . . ?
C14 C19 C21 107.7(5) . . ?
C14 C19 C22 111.8(5) . . ?
C20 C19 C21 108.6(6) . . ?
C20 C19 C22 108.7(6) . . ?
C22 C19 C21 107.6(6) . . ?
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 C25 108.3(6) . . ?
C16 C23 C26 112.1(6) . . ?
C24 C23 C16 111.4(6) . . ?
C24 C23 C25 107.9(6) . . ?
C24 C23 C26 109.3(6) . . ?
C26 C23 C25 107.9(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 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 121.8(5) . . ?
N1 C27 C28 117.6(5) . . ?
N1 C27 P1 120.6(5) . . ?
C29 C28 C27 120.3(6) . . ?
C33 C28 C27 122.5(6) . . ?
C33 C28 C29 117.2(6) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 C28 122.6(7) . . ?
C30 C29 H29 118.7 . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.6(7) . . ?
C31 C30 H30 120.7 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(6) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(7) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 121.1(7) . . ?
C28 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C39 118.9(6) . . ?
C35 C34 K1 78.8(4) . 2_655 ?
C35 C34 P1 120.7(5) . . ?
C39 C34 K1 85.2(4) . 2_655 ?
C39 C34 P1 119.3(5) . . ?
P1 C34 K1 95.7(2) . 2_655 ?
C34 C35 C36 119.5(6) . . ?
C34 C35 C40 123.8(6) . . ?
C34 C35 K1 74.9(3) . 2_655 ?
C36 C35 C40 116.5(6) . . ?
C36 C35 K1 84.3(4) . 2_655 ?
C40 C35 K1 107.3(4) . 2_655 ?
C35 C36 H36 118.9 . . ?
C35 C36 K1 70.3(3) . 2_655 ?
C37 C36 C35 122.1(6) . . ?
C37 C36 H36 118.9 . . ?
C37 C36 K1 84.7(4) . 2_655 ?
K1 C36 H36 116.4 2_655 . ?
C36 C37 C38 117.7(6) . . ?
C36 C37 C43 123.3(6) . . ?
C36 C37 K1 71.8(3) . 2_655 ?
C38 C37 C43 119.0(6) . . ?
C38 C37 K1 77.5(4) . 2_655 ?
C43 C37 K1 120.8(4) . 2_655 ?
C37 C38 H38 118.7 . . ?
C37 C38 C39 122.6(7) . . ?
C37 C38 K1 79.1(4) . 2_655 ?
C39 C38 H38 118.7 . . ?
C39 C38 K1 71.6(4) . 2_655 ?
K1 C38 H38 121.7 2_655 . ?
C34 C39 C46 123.7(6) . . ?
C34 C39 K1 69.1(4) . 2_655 ?
C38 C39 C34 119.0(6) . . ?
C38 C39 C46 117.2(6) . . ?
C38 C39 K1 84.4(4) . 2_655 ?
C46 C39 K1 115.6(4) . 2_655 ?
C35 C40 H40 107.1 . . ?
C35 C40 C41 113.4(5) . . ?
C35 C40 C42 110.1(5) . . ?
C41 C40 H40 107.1 . . ?
C42 C40 H40 107.1 . . ?
C42 C40 C41 111.7(6) . . ?
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 . . ?
C40 C42 K1 95.5(4) . 2_655 ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
K1 C42 H42A 52.9 2_655 . ?
K1 C42 H42B 154.0 2_655 . ?
K1 C42 H42C 66.9 2_655 . ?
C37 C43 H43 107.8 . . ?
C37 C43 C45 109.9(5) . . ?
C44 C43 C37 114.4(6) . . ?
C44 C43 H43 107.8 . . ?
C44 C43 C45 108.8(6) . . ?
C45 C43 H43 107.8 . . ?
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 107.6 . . ?
C39 C46 C47 112.8(6) . . ?
C39 C46 C48 111.0(6) . . ?
C47 C46 H46 107.6 . . ?
C48 C46 H46 107.6 . . ?
C48 C46 C47 110.0(7) . . ?
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 . . ?
Th1 Cl1 K1 101.67(6) . . ?
C34 K1 C35 26.35(17) 2_655 2_655 ?
C34 K1 C36 45.03(16) 2_655 2_655 ?
C34 K1 C37 51.44(16) 2_655 2_655 ?
C34 K1 C38 43.63(17) 2_655 2_655 ?
C34 K1 C39 25.67(17) 2_655 2_655 ?
C34 K1 K1 68.64(12) 2_655 2_655 ?
C34 K1 P1 29.72(12) 2_655 2_655 ?
C34 K1 P1 114.33(13) 2_655 . ?
C34 K1 Th1 168.88(14) 2_655 . ?
C35 K1 C36 25.41(16) 2_655 2_655 ?
C35 K1 C37 43.51(16) 2_655 2_655 ?
C35 K1 C38 50.14(17) 2_655 2_655 ?
C35 K1 C39 44.82(17) 2_655 2_655 ?
C35 K1 K1 85.06(13) 2_655 2_655 ?
C35 K1 P1 132.78(14) 2_655 . ?
C35 K1 P1 48.12(13) 2_655 2_655 ?
C35 K1 Th1 142.62(14) 2_655 . ?
C36 K1 C37 23.54(16) 2_655 2_655 ?
C36 K1 C38 41.38(16) 2_655 2_655 ?
C36 K1 K1 110.22(12) 2_655 2_655 ?
C36 K1 P1 72.10(12) 2_655 2_655 ?
C36 K1 Th1 125.99(12) 2_655 . ?
C37 K1 K1 119.74(12) 2_655 2_655 ?
C37 K1 P1 81.15(11) 2_655 2_655 ?
C37 K1 Th1 124.01(11) 2_655 . ?
C38 K1 C37 23.39(16) 2_655 2_655 ?
C38 K1 K1 104.47(12) 2_655 2_655 ?
C38 K1 P1 70.29(12) 2_655 2_655 ?
C38 K1 Th1 137.13(12) 2_655 . ?
C39 K1 C36 50.46(17) 2_655 2_655 ?
C39 K1 C37 42.80(16) 2_655 2_655 ?
C39 K1 C38 24.10(16) 2_655 2_655 ?
C39 K1 K1 80.43(13) 2_655 2_655 ?
C39 K1 P1 47.26(13) 2_655 2_655 ?
C39 K1 Th1 159.59(13) 2_655 . ?
Cl1 K1 C34 134.78(13) . 2_655 ?
Cl1 K1 C35 110.99(14) . 2_655 ?
Cl1 K1 C36 89.76(12) . 2_655 ?
Cl1 K1 C37 88.00(12) . 2_655 ?
Cl1 K1 C38 106.03(13) . 2_655 ?
Cl1 K1 C39 129.75(14) . 2_655 ?
Cl1 K1 K1 149.08(5) . 2_655 ?
Cl1 K1 P1 156.48(7) . 2_655 ?
Cl1 K1 P1 110.29(6) . . ?
Cl1 K1 Th1 37.01(3) . . ?
P1 K1 C36 158.04(13) . 2_655 ?
P1 K1 C37 156.99(14) . 2_655 ?
P1 K1 C38 133.61(13) . 2_655 ?
P1 K1 C39 115.73(13) . 2_655 ?
P1 K1 K1 47.82(4) . 2_655 ?
P1 K1 K1 39.10(3) 2_655 2_655 ?
P1 K1 P1 86.15(5) . 2_655 ?
P1 K1 Th1 152.58(5) 2_655 . ?
P1 K1 Th1 73.29(4) . . ?
Th1 K1 K1 116.06(4) . 2_655 ?
C27 N1 Th1 168.2(5) . . ?
C27 P1 C34 108.3(3) . . ?
C27 P1 K1 147.0(2) . 2_655 ?
C27 P1 K1 103.4(2) . . ?
C34 P1 K1 146.9(2) . . ?
C34 P1 K1 54.61(19) . 2_655 ?
K1 P1 K1 93.08(5) . 2_655 ?
C1 Th1 C3 47.55(18) . . ?
C1 Th1 C14 129.51(18) . . ?
C1 Th1 C15 134.02(19) . . ?
C1 Th1 C16 107.15(19) . . ?
C2 Th1 C1 28.59(19) . . ?
C2 Th1 C3 28.84(17) . . ?
C2 Th1 C14 149.15(18) . . ?
C2 Th1 C15 162.54(18) . . ?
C2 Th1 C16 134.80(18) . . ?
C3 Th1 C16 131.05(18) . . ?
C4 Th1 C1 47.64(19) . . ?
C4 Th1 C2 47.08(18) . . ?
C4 Th1 C3 28.33(19) . . ?
C4 Th1 C5 29.09(19) . . ?
C4 Th1 C14 150.17(19) . . ?
C4 Th1 C15 125.35(19) . . ?
C4 Th1 C16 102.73(19) . . ?
C4 Th1 C17 106.37(19) . . ?
C5 Th1 C1 28.7(2) . . ?
C5 Th1 C2 47.01(19) . . ?
C5 Th1 C3 47.29(19) . . ?
C5 Th1 C14 129.96(19) . . ?
C5 Th1 C15 117.53(19) . . ?
C5 Th1 C16 89.56(19) . . ?
C5 Th1 C17 82.4(2) . . ?
C14 Th1 C3 176.97(17) . . ?
C14 Th1 C15 28.69(17) . . ?
C14 Th1 C16 47.51(18) . . ?
C15 Th1 C3 151.59(18) . . ?
C15 Th1 C16 28.22(17) . . ?
C17 Th1 C1 88.67(19) . . ?
C17 Th1 C2 116.87(18) . . ?
C17 Th1 C3 129.67(18) . . ?
C17 Th1 C14 47.55(18) . . ?
C17 Th1 C15 46.56(17) . . ?
C17 Th1 C16 28.48(17) . . ?
C18 Th1 C1 100.57(18) . . ?
C18 Th1 C2 122.78(18) . . ?
C18 Th1 C3 148.12(18) . . ?
C18 Th1 C4 133.29(19) . . ?
C18 Th1 C5 105.7(2) . . ?
C18 Th1 C14 28.94(17) . . ?
C18 Th1 C15 47.22(17) . . ?
C18 Th1 C16 47.84(18) . . ?
C18 Th1 C17 29.33(18) . . ?
Cl1 Th1 C1 134.16(14) . . ?
Cl1 Th1 C2 116.12(13) . . ?
Cl1 Th1 C3 89.10(13) . . ?
Cl1 Th1 C4 87.60(14) . . ?
Cl1 Th1 C5 113.64(15) . . ?
Cl1 Th1 C14 93.50(13) . . ?
Cl1 Th1 C15 75.67(13) . . ?
Cl1 Th1 C16 89.77(13) . . ?
Cl1 Th1 C17 117.92(13) . . ?
Cl1 Th1 C18 121.10(13) . . ?
N1 Th1 C1 98.9(2) . . ?
N1 Th1 C2 80.03(19) . . ?
N1 Th1 C3 92.93(19) . . ?
N1 Th1 C4 121.2(2) . . ?
N1 Th1 C5 125.9(2) . . ?
N1 Th1 C14 88.29(19) . . ?
N1 Th1 C15 112.42(19) . . ?
N1 Th1 C16 135.68(19) . . ?
N1 Th1 C17 121.56(19) . . ?
N1 Th1 C18 93.0(2) . . ?
N1 Th1 Cl1 97.16(14) . . ?

_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 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.806
####################################################################### 
# 
# 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_compound4a
_database_code_depnum_ccdc_archive 'CCDC 1904628'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2018-05-16
_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         'C50 H73 P Th'
_chemical_formula_sum            'C50 H73 P Th'
_chemical_formula_weight         937.09
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.87160(10)
_cell_length_b                   18.6638(2)
_cell_length_c                   23.8696(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.6980(10)
_cell_angle_gamma                90
_cell_volume                     5227.94(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12946
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      72.9120
_cell_measurement_theta_min      3.9300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45889
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22145
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.200
_diffrn_reflns_theta_min         3.747
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(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 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  28.00   1.00    1.00    --  -41.49  37.00  60.00   94
  2  ω   -113.00 -18.00   1.00    1.00    --  -41.49 -37.00-120.00   95
  3  ω     58.00  97.00   1.00    1.00    --   41.49-125.00  30.00   39
  4  ω    103.00 178.00   1.00    1.00    --  107.19  30.00 120.00   75
  5  ω     87.00 178.00   1.00    1.00    --  107.19  45.00-150.00   91
  6  ω     25.00  54.00   1.00    1.00    --  107.19 -94.00   0.00   29
  7  ω     43.00  70.00   1.00    1.00    --  107.19 -94.00-180.00   27
  8  ω     75.00 120.00   1.00    1.00    --  107.19-125.00 150.00   45
  9  ω     84.00 109.00   1.00    1.00    --  107.19 -94.00-180.00   25
 10  ω     47.00 116.00   1.00    1.00    --  107.19 -61.00 -30.00   69
 11  ω    102.00 166.00   1.00    1.00    --  107.19 125.00   0.00   64
 12  ω     42.00 109.00   1.00    1.00    --  107.19 -77.00 -90.00   67
;
_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      -0.0348395000
_diffrn_orient_matrix_UB_12      -0.0774670000
_diffrn_orient_matrix_UB_13      0.0117509000
_diffrn_orient_matrix_UB_21      -0.1029047000
_diffrn_orient_matrix_UB_22      0.0283591000
_diffrn_orient_matrix_UB_23      0.0256846000
_diffrn_orient_matrix_UB_31      -0.0737108000
_diffrn_orient_matrix_UB_32      -0.0030532000
_diffrn_orient_matrix_UB_33      -0.0588395000
_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                9461
_reflns_number_total             10256
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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         2.077
_refine_diff_density_min         -2.147
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.043
_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)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0695
_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)
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),
 C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
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), C42(H42A,H42B,
 H42C)
;
_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 0.5428(3) 0.19581(17) 0.75567(12) 0.0175(6) Uani 1 1 d . . . . .
C2 C 0.6465(2) 0.22516(16) 0.74310(13) 0.0165(6) Uani 1 1 d . . . . .
H2 H 0.6726 0.2214 0.7084 0.020 Uiso 1 1 calc R . . . .
C3 C 0.7041(3) 0.26090(17) 0.79136(12) 0.0174(6) Uani 1 1 d . . . . .
C4 C 0.6345(2) 0.25530(16) 0.83421(12) 0.0175(6) Uani 1 1 d . . . . .
H4 H 0.6507 0.2742 0.8706 0.021 Uiso 1 1 calc R . . . .
C5 C 0.5358(3) 0.21584(17) 0.81218(12) 0.0183(6) Uani 1 1 d . . . . .
H5 H 0.4760 0.2049 0.8317 0.022 Uiso 1 1 calc R . . . .
C6 C 0.4686(3) 0.14218(17) 0.71889(14) 0.0194(7) Uani 1 1 d . . . . .
C7 C 0.5246(3) 0.0684(2) 0.7272(2) 0.0429(10) Uani 1 1 d . . . . .
H7A H 0.6020 0.0714 0.7203 0.064 Uiso 1 1 calc GR . . . .
H7B H 0.4835 0.0350 0.7012 0.064 Uiso 1 1 calc GR . . . .
H7C H 0.5233 0.0525 0.7654 0.064 Uiso 1 1 calc GR . . . .
C8 C 0.3488(3) 0.1372(2) 0.73524(16) 0.0330(9) Uani 1 1 d . . . . .
H8A H 0.3544 0.1235 0.7743 0.050 Uiso 1 1 calc GR . . . .
H8B H 0.3052 0.1020 0.7119 0.050 Uiso 1 1 calc GR . . . .
H8C H 0.3118 0.1829 0.7297 0.050 Uiso 1 1 calc GR . . . .
C9 C 0.4557(3) 0.16164(19) 0.65608(15) 0.0301(8) Uani 1 1 d . . . . .
H9A H 0.4248 0.2091 0.6506 0.045 Uiso 1 1 calc GR . . . .
H9B H 0.4054 0.1281 0.6345 0.045 Uiso 1 1 calc GR . . . .
H9C H 0.5290 0.1600 0.6437 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.8211(3) 0.29704(17) 0.79794(13) 0.0188(6) Uani 1 1 d . . . . .
C11 C 0.8705(3) 0.2950(2) 0.74226(13) 0.0250(7) Uani 1 1 d . . . . .
H11A H 0.8781 0.2461 0.7309 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.9440 0.3176 0.7476 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.8204 0.3199 0.7134 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.8129(3) 0.37571(18) 0.81521(16) 0.0285(8) Uani 1 1 d . . . . .
H12A H 0.7607 0.4004 0.7871 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.8867 0.3976 0.8182 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.7860 0.3784 0.8511 0.043 Uiso 1 1 calc GR . . . .
C13 C 0.9014(3) 0.2571(2) 0.84383(14) 0.0257(7) Uani 1 1 d . . . . .
H13A H 0.8713 0.2590 0.8789 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.9752 0.2793 0.8486 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.9079 0.2081 0.8327 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.4791(3) 0.48382(17) 0.80346(12) 0.0163(6) Uani 1 1 d . . . . .
C15 C 0.3694(2) 0.45344(16) 0.79639(11) 0.0145(6) Uani 1 1 d . . . . .
H15 H 0.3079 0.4682 0.7700 0.017 Uiso 1 1 calc R . . . .
C16 C 0.3672(3) 0.39654(17) 0.83593(12) 0.0179(6) Uani 1 1 d . . . . .
C17 C 0.4783(3) 0.39037(18) 0.86595(13) 0.0216(7) Uani 1 1 d . . . . .
H17 H 0.5023 0.3571 0.8942 0.026 Uiso 1 1 calc R . . . .
C18 C 0.5470(3) 0.44323(19) 0.84582(12) 0.0204(7) Uani 1 1 d . . . . .
H18 H 0.6243 0.4502 0.8584 0.024 Uiso 1 1 calc R . . . .
C19 C 0.5107(3) 0.55432(17) 0.77942(13) 0.0199(7) Uani 1 1 d . . . . .
C20 C 0.6389(3) 0.55811(19) 0.77444(14) 0.0257(7) Uani 1 1 d . . . . .
H20A H 0.6832 0.5530 0.8114 0.039 Uiso 1 1 calc GR . . . .
H20B H 0.6555 0.6035 0.7586 0.039 Uiso 1 1 calc GR . . . .
H20C H 0.6577 0.5202 0.7503 0.039 Uiso 1 1 calc GR . . . .
C21 C 0.4407(3) 0.56908(17) 0.72105(13) 0.0215(7) Uani 1 1 d . . . . .
H21A H 0.4545 0.5319 0.6951 0.032 Uiso 1 1 calc GR . . . .
H21B H 0.4626 0.6145 0.7072 0.032 Uiso 1 1 calc GR . . . .
H21C H 0.3611 0.5701 0.7244 0.032 Uiso 1 1 calc GR . . . .
C22 C 0.4847(3) 0.6138(2) 0.82074(16) 0.0312(8) Uani 1 1 d . . . . .
H22A H 0.4061 0.6113 0.8256 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.5000 0.6598 0.8055 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.5320 0.6073 0.8567 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.2607(3) 0.35535(18) 0.84735(16) 0.0243(7) Uani 1 1 d . . . . .
C24 C 0.1614(4) 0.4072(2) 0.8426(3) 0.074(2) Uani 1 1 d . . . . .
H24A H 0.1794 0.4455 0.8693 0.111 Uiso 1 1 calc GR . . . .
H24B H 0.0948 0.3824 0.8506 0.111 Uiso 1 1 calc GR . . . .
H24C H 0.1473 0.4265 0.8049 0.111 Uiso 1 1 calc GR . . . .
C25 C 0.2825(4) 0.3236(3) 0.90690(17) 0.0492(12) Uani 1 1 d . . . . .
H25A H 0.3459 0.2911 0.9098 0.074 Uiso 1 1 calc GR . . . .
H25B H 0.2160 0.2982 0.9143 0.074 Uiso 1 1 calc GR . . . .
H25C H 0.2996 0.3614 0.9341 0.074 Uiso 1 1 calc GR . . . .
C26 C 0.2320(3) 0.2943(2) 0.80568(14) 0.0329(9) Uani 1 1 d . . . . .
H26A H 0.2197 0.3130 0.7678 0.049 Uiso 1 1 calc GR . . . .
H26B H 0.1642 0.2706 0.8133 0.049 Uiso 1 1 calc GR . . . .
H26C H 0.2940 0.2608 0.8096 0.049 Uiso 1 1 calc GR . . . .
C27 C 0.6480(2) 0.39927(16) 0.59598(11) 0.0132(6) Uani 1 1 d . . . . .
C28 C 0.6796(2) 0.46776(16) 0.58016(11) 0.0139(6) Uani 1 1 d . . . . .
C29 C 0.7402(2) 0.47526(17) 0.53448(11) 0.0159(6) Uani 1 1 d . . . . .
H29 H 0.7623 0.5208 0.5246 0.019 Uiso 1 1 calc R . . . .
C30 C 0.7685(3) 0.41642(17) 0.50340(11) 0.0162(6) Uani 1 1 d . . . . .
C31 C 0.7332(3) 0.34932(16) 0.51841(13) 0.0172(6) Uani 1 1 d . . . . .
H31 H 0.7499 0.3097 0.4975 0.021 Uiso 1 1 calc R . . . .
C32 C 0.6734(3) 0.33894(16) 0.56376(12) 0.0146(6) Uani 1 1 d . . . . .
C33 C 0.6512(3) 0.53621(16) 0.60991(12) 0.0151(6) Uani 1 1 d . . . . .
H33 H 0.6054 0.5226 0.6391 0.018 Uiso 1 1 calc R . . . .
C34 C 0.7590(3) 0.57195(19) 0.63973(14) 0.0251(7) Uani 1 1 d . . . . .
H34A H 0.8027 0.5379 0.6642 0.038 Uiso 1 1 calc GR . . . .
H34B H 0.7389 0.6117 0.6618 0.038 Uiso 1 1 calc GR . . . .
H34C H 0.8036 0.5888 0.6120 0.038 Uiso 1 1 calc GR . . . .
C35 C 0.5788(3) 0.58692(18) 0.56876(13) 0.0242(7) Uani 1 1 d . . . . .
H35A H 0.6250 0.6070 0.5430 0.036 Uiso 1 1 calc GR . . . .
H35B H 0.5495 0.6247 0.5897 0.036 Uiso 1 1 calc GR . . . .
H35C H 0.5166 0.5608 0.5478 0.036 Uiso 1 1 calc GR . . . .
C36 C 0.8372(3) 0.42648(18) 0.45518(12) 0.0205(7) Uani 1 1 d . . . . .
H36 H 0.8456 0.4781 0.4495 0.025 Uiso 1 1 calc R . . . .
C37 C 0.9563(3) 0.3948(3) 0.47006(16) 0.0402(10) Uani 1 1 d . . . . .
H37A H 0.9946 0.4169 0.5040 0.060 Uiso 1 1 calc GR . . . .
H37B H 0.9987 0.4033 0.4395 0.060 Uiso 1 1 calc GR . . . .
H37C H 0.9506 0.3441 0.4761 0.060 Uiso 1 1 calc GR . . . .
C38 C 0.7759(3) 0.3952(2) 0.39995(13) 0.0314(8) Uani 1 1 d . . . . .
H38A H 0.7684 0.3443 0.4039 0.047 Uiso 1 1 calc GR . . . .
H38B H 0.8190 0.4051 0.3699 0.047 Uiso 1 1 calc GR . . . .
H38C H 0.7016 0.4164 0.3912 0.047 Uiso 1 1 calc GR . . . .
C39 C 0.6359(3) 0.26371(16) 0.57550(12) 0.0171(6) Uani 1 1 d . . . . .
H39 H 0.5977 0.2656 0.6091 0.021 Uiso 1 1 calc R . . . .
C40 C 0.5500(3) 0.2352(2) 0.52648(14) 0.0292(8) Uani 1 1 d . . . . .
H40A H 0.4868 0.2677 0.5191 0.044 Uiso 1 1 calc GR . . . .
H40B H 0.5232 0.1890 0.5363 0.044 Uiso 1 1 calc GR . . . .
H40C H 0.5860 0.2310 0.4932 0.044 Uiso 1 1 calc GR . . . .
C41 C 0.7367(3) 0.21229(18) 0.58834(15) 0.0261(7) Uani 1 1 d . . . . .
H41A H 0.7776 0.2109 0.5566 0.039 Uiso 1 1 calc GR . . . .
H41B H 0.7093 0.1652 0.5952 0.039 Uiso 1 1 calc GR . . . .
H41C H 0.7866 0.2286 0.6213 0.039 Uiso 1 1 calc GR . . . .
C42 C 0.3856(3) 0.4090(2) 0.58517(12) 0.0230(7) Uani 1 1 d . . . . .
H42A H 0.3055 0.3996 0.5756 0.034 Uiso 1 1 calc GR . . . .
H42B H 0.4258 0.3856 0.5583 0.034 Uiso 1 1 calc GR . . . .
H42C H 0.3988 0.4597 0.5843 0.034 Uiso 1 1 calc GR . . . .
C43 C 0.4278(2) 0.38052(16) 0.64406(12) 0.0146(6) Uani 1 1 d . . . . .
C44 C 0.3569(3) 0.35568(15) 0.67977(12) 0.0137(6) Uani 1 1 d . . . . .
C45 C 0.2310(3) 0.36049(18) 0.66210(12) 0.0169(6) Uani 1 1 d . . . . .
C46 C 0.1752(3) 0.4265(2) 0.66073(13) 0.0235(7) Uani 1 1 d . . . . .
H46 H 0.2178 0.4676 0.6709 0.028 Uiso 1 1 calc R . . . .
C47 C 0.0578(3) 0.4329(2) 0.64462(14) 0.0297(8) Uani 1 1 d . . . . .
H47 H 0.0231 0.4776 0.6441 0.036 Uiso 1 1 calc R . . . .
C48 C -0.0065(3) 0.3725(2) 0.62946(14) 0.0304(9) Uani 1 1 d . . . . .
H48 H -0.0849 0.3761 0.6185 0.036 Uiso 1 1 calc R . . . .
C49 C 0.0467(3) 0.3066(2) 0.63068(14) 0.0318(9) Uani 1 1 d . . . . .
H49 H 0.0034 0.2659 0.6205 0.038 Uiso 1 1 calc R . . . .
C50 C 0.1642(3) 0.2999(2) 0.64691(13) 0.0241(7) Uani 1 1 d . . . . .
H50 H 0.1981 0.2549 0.6476 0.029 Uiso 1 1 calc R . . . .
P1 P 0.58755(6) 0.38758(4) 0.66203(3) 0.01341(15) Uani 1 1 d . . . . .
Th1 Th 0.51099(2) 0.34779(2) 0.75632(2) 0.01136(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.420(4) . ?
C1 C5 1.414(4) . ?
C1 C6 1.521(4) . ?
C1 Th1 2.862(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.415(4) . ?
C2 Th1 2.843(3) . ?
C3 C4 1.413(4) . ?
C3 C10 1.531(4) . ?
C3 Th1 2.829(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.416(4) . ?
C4 Th1 2.786(3) . ?
C5 H5 0.9300 . ?
C5 Th1 2.795(3) . ?
C6 C7 1.528(5) . ?
C6 C8 1.534(4) . ?
C6 C9 1.528(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 1.532(4) . ?
C10 C12 1.532(5) . ?
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 1.408(4) . ?
C14 C18 1.414(4) . ?
C14 C19 1.505(4) . ?
C14 Th1 2.825(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.424(4) . ?
C15 Th1 2.849(3) . ?
C16 C17 1.407(4) . ?
C16 C23 1.539(4) . ?
C16 Th1 2.887(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.410(5) . ?
C17 Th1 2.817(3) . ?
C18 H18 0.9300 . ?
C18 Th1 2.765(3) . ?
C19 C20 1.546(4) . ?
C19 C21 1.536(4) . ?
C19 C22 1.547(4) . ?
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 1.515(5) . ?
C23 C25 1.526(5) . ?
C23 C26 1.517(5) . ?
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 1.400(4) . ?
C27 C32 1.422(4) . ?
C27 P1 1.841(3) . ?
C28 C29 1.402(4) . ?
C28 C33 1.524(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.394(4) . ?
C30 C31 1.385(4) . ?
C30 C36 1.520(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(4) . ?
C32 C39 1.512(4) . ?
C33 H33 0.9800 . ?
C33 C34 1.521(4) . ?
C33 C35 1.531(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 1.524(5) . ?
C36 C38 1.523(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 . ?
C39 H39 0.9800 . ?
C39 C40 1.527(4) . ?
C39 C41 1.529(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 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C43 1.515(4) . ?
C43 C44 1.367(4) . ?
C43 P1 1.884(3) . ?
C43 Th1 2.780(3) . ?
C44 C45 1.493(4) . ?
C44 Th1 2.387(3) . ?
C45 C46 1.397(5) . ?
C45 C50 1.398(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.394(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.381(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.395(5) . ?
C50 H50 0.9300 . ?
P1 Th1 2.6574(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 C6 125.2(3) . . ?
C2 C1 Th1 74.83(18) . . ?
C5 C1 C2 106.1(3) . . ?
C5 C1 C6 127.7(3) . . ?
C5 C1 Th1 72.90(18) . . ?
C6 C1 Th1 126.1(2) . . ?
C1 C2 H2 125.1 . . ?
C1 C2 Th1 76.33(18) . . ?
C3 C2 C1 109.7(3) . . ?
C3 C2 H2 125.1 . . ?
C3 C2 Th1 75.04(17) . . ?
Th1 C2 H2 115.4 . . ?
C2 C3 C10 127.6(3) . . ?
C2 C3 Th1 76.08(17) . . ?
C4 C3 C2 106.9(3) . . ?
C4 C3 C10 125.4(3) . . ?
C4 C3 Th1 73.73(16) . . ?
C10 C3 Th1 117.38(19) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 Th1 77.14(16) . . ?
C5 C4 H4 125.9 . . ?
C5 C4 Th1 75.64(17) . . ?
Th1 C4 H4 113.6 . . ?
C1 C5 C4 109.1(3) . . ?
C1 C5 H5 125.4 . . ?
C1 C5 Th1 78.17(18) . . ?
C4 C5 H5 125.4 . . ?
C4 C5 Th1 74.97(17) . . ?
Th1 C5 H5 113.6 . . ?
C1 C6 C7 108.4(3) . . ?
C1 C6 C8 111.8(3) . . ?
C1 C6 C9 111.9(3) . . ?
C7 C6 C8 108.3(3) . . ?
C9 C6 C7 108.6(3) . . ?
C9 C6 C8 107.8(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 C11 111.1(3) . . ?
C3 C10 C12 110.8(3) . . ?
C3 C10 C13 108.4(2) . . ?
C11 C10 C12 107.8(3) . . ?
C13 C10 C11 109.3(3) . . ?
C13 C10 C12 109.4(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 C18 106.7(3) . . ?
C15 C14 C19 125.8(3) . . ?
C15 C14 Th1 76.57(17) . . ?
C18 C14 C19 126.4(3) . . ?
C18 C14 Th1 72.98(18) . . ?
C19 C14 Th1 125.28(19) . . ?
C14 C15 H15 125.4 . . ?
C14 C15 C16 109.3(3) . . ?
C14 C15 Th1 74.71(17) . . ?
C16 C15 H15 125.4 . . ?
C16 C15 Th1 77.10(17) . . ?
Th1 C15 H15 114.9 . . ?
C15 C16 C23 126.0(3) . . ?
C15 C16 Th1 74.17(16) . . ?
C17 C16 C15 106.8(3) . . ?
C17 C16 C23 126.9(3) . . ?
C17 C16 Th1 73.00(17) . . ?
C23 C16 Th1 122.9(2) . . ?
C16 C17 H17 125.8 . . ?
C16 C17 C18 108.4(3) . . ?
C16 C17 Th1 78.48(17) . . ?
C18 C17 H17 125.8 . . ?
C18 C17 Th1 73.31(17) . . ?
Th1 C17 H17 114.6 . . ?
C14 C18 H18 125.6 . . ?
C14 C18 Th1 77.74(17) . . ?
C17 C18 C14 108.8(3) . . ?
C17 C18 H18 125.6 . . ?
C17 C18 Th1 77.44(19) . . ?
Th1 C18 H18 111.6 . . ?
C14 C19 C20 112.0(3) . . ?
C14 C19 C21 111.8(3) . . ?
C14 C19 C22 107.4(3) . . ?
C20 C19 C22 108.0(3) . . ?
C21 C19 C20 109.1(3) . . ?
C21 C19 C22 108.5(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 . . ?
C24 C23 C16 108.6(3) . . ?
C24 C23 C25 109.8(4) . . ?
C24 C23 C26 109.6(4) . . ?
C25 C23 C16 109.3(3) . . ?
C26 C23 C16 111.6(3) . . ?
C26 C23 C25 108.0(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 C32 119.3(3) . . ?
C28 C27 P1 119.6(2) . . ?
C32 C27 P1 120.8(2) . . ?
C27 C28 C29 119.4(3) . . ?
C27 C28 C33 123.5(2) . . ?
C29 C28 C33 117.0(3) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.9(3) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C36 120.4(3) . . ?
C31 C30 C29 117.9(3) . . ?
C31 C30 C36 121.7(3) . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.4(3) . . ?
C32 C31 H31 118.8 . . ?
C27 C32 C39 122.9(3) . . ?
C31 C32 C27 119.0(3) . . ?
C31 C32 C39 118.1(3) . . ?
C28 C33 H33 107.4 . . ?
C28 C33 C35 111.2(2) . . ?
C34 C33 C28 110.9(2) . . ?
C34 C33 H33 107.4 . . ?
C34 C33 C35 112.3(3) . . ?
C35 C33 H33 107.4 . . ?
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 107.7 . . ?
C30 C36 C37 111.1(3) . . ?
C30 C36 C38 111.5(3) . . ?
C37 C36 H36 107.7 . . ?
C38 C36 H36 107.7 . . ?
C38 C36 C37 111.0(3) . . ?
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 107.7 . . ?
C32 C39 C40 111.3(3) . . ?
C32 C39 C41 112.1(3) . . ?
C40 C39 H39 107.7 . . ?
C40 C39 C41 110.3(3) . . ?
C41 C39 H39 107.7 . . ?
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 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C42 C43 P1 111.5(2) . . ?
C42 C43 Th1 172.2(2) . . ?
C44 C43 C42 123.3(3) . . ?
C44 C43 P1 125.1(2) . . ?
C44 C43 Th1 59.13(16) . . ?
P1 C43 Th1 66.27(9) . . ?
C43 C44 C45 119.2(3) . . ?
C43 C44 Th1 91.42(19) . . ?
C45 C44 Th1 147.0(2) . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 C50 117.4(3) . . ?
C50 C45 C44 121.9(3) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 C45 122.2(3) . . ?
C47 C46 H46 118.9 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.5(4) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.3(3) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.4(3) . . ?
C50 C49 H49 119.3 . . ?
C45 C50 H50 119.9 . . ?
C49 C50 C45 120.2(3) . . ?
C49 C50 H50 119.9 . . ?
C27 P1 C43 108.80(13) . . ?
C27 P1 Th1 170.34(10) . . ?
C43 P1 Th1 73.26(9) . . ?
C2 Th1 C1 28.83(8) . . ?
C2 Th1 C15 165.30(8) . . ?
C3 Th1 C1 48.07(9) . . ?
C3 Th1 C2 28.88(9) . . ?
C3 Th1 C15 142.23(8) . . ?
C4 Th1 C1 48.16(9) . . ?
C4 Th1 C2 47.60(9) . . ?
C4 Th1 C3 29.13(8) . . ?
C4 Th1 C5 29.39(9) . . ?
C4 Th1 C14 112.31(9) . . ?
C4 Th1 C15 118.86(8) . . ?
C4 Th1 C17 71.79(9) . . ?
C5 Th1 C1 28.93(8) . . ?
C5 Th1 C2 47.38(8) . . ?
C5 Th1 C3 48.06(9) . . ?
C5 Th1 C14 127.78(9) . . ?
C5 Th1 C15 118.35(8) . . ?
C5 Th1 C17 79.92(9) . . ?
C14 Th1 C1 156.70(8) . . ?
C14 Th1 C2 151.62(9) . . ?
C14 Th1 C3 123.27(9) . . ?
C14 Th1 C15 28.72(8) . . ?
C15 Th1 C1 140.62(8) . . ?
C17 Th1 C1 108.76(9) . . ?
C17 Th1 C2 119.35(9) . . ?
C17 Th1 C3 96.12(9) . . ?
C17 Th1 C14 48.02(9) . . ?
C17 Th1 C15 47.29(8) . . ?
C18 Th1 C1 129.62(9) . . ?
C18 Th1 C2 125.49(9) . . ?
C18 Th1 C3 96.72(9) . . ?
C18 Th1 C4 83.06(9) . . ?
C18 Th1 C5 101.90(9) . . ?
C18 Th1 C14 29.28(9) . . ?
C18 Th1 C15 47.54(8) . . ?
C18 Th1 C17 29.25(9) . . ?
C18 Th1 C43 126.45(9) . . ?
C43 Th1 C1 103.92(8) . . ?
C43 Th1 C2 101.21(8) . . ?
C43 Th1 C3 124.38(8) . . ?
C43 Th1 C4 148.62(9) . . ?
C43 Th1 C5 130.54(9) . . ?
C43 Th1 C14 97.87(8) . . ?
C43 Th1 C15 91.71(8) . . ?
C43 Th1 C17 138.99(9) . . ?
C44 Th1 C1 98.25(9) . . ?
C44 Th1 C2 110.24(9) . . ?
C44 Th1 C3 139.00(9) . . ?
C44 Th1 C4 144.52(10) . . ?
C44 Th1 C5 115.66(9) . . ?
C44 Th1 C14 96.67(9) . . ?
C44 Th1 C15 77.95(9) . . ?
C44 Th1 C17 119.75(10) . . ?
C44 Th1 C18 124.26(9) . . ?
C44 Th1 C43 29.44(9) . . ?
C44 Th1 P1 69.83(7) . . ?
P1 Th1 C1 102.12(6) . . ?
P1 Th1 C2 81.90(6) . . ?
P1 Th1 C3 92.57(6) . . ?
P1 Th1 C4 121.70(6) . . ?
P1 Th1 C5 128.71(6) . . ?
P1 Th1 C14 99.77(6) . . ?
P1 Th1 C15 112.69(6) . . ?
P1 Th1 C17 145.15(8) . . ?
P1 Th1 C18 116.21(7) . . ?
P1 Th1 C43 40.47(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.3(3) . . . . ?
C1 C2 C3 C10 176.8(3) . . . . ?
C1 C2 C3 Th1 -69.2(2) . . . . ?
C2 C1 C5 C4 -1.3(3) . . . . ?
C2 C1 C5 Th1 68.1(2) . . . . ?
C2 C1 C6 C7 76.5(4) . . . . ?
C2 C1 C6 C8 -164.2(3) . . . . ?
C2 C1 C6 C9 -43.2(4) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C2 C3 C4 Th1 -69.5(2) . . . . ?
C2 C3 C10 C11 3.8(4) . . . . ?
C2 C3 C10 C12 123.7(3) . . . . ?
C2 C3 C10 C13 -116.2(3) . . . . ?
C3 C4 C5 C1 0.5(4) . . . . ?
C3 C4 C5 Th1 -71.0(2) . . . . ?
C4 C3 C10 C11 -178.4(3) . . . . ?
C4 C3 C10 C12 -58.5(4) . . . . ?
C4 C3 C10 C13 61.6(4) . . . . ?
C5 C1 C2 C3 1.6(3) . . . . ?
C5 C1 C2 Th1 -66.7(2) . . . . ?
C5 C1 C6 C7 -90.6(4) . . . . ?
C5 C1 C6 C8 28.7(5) . . . . ?
C5 C1 C6 C9 149.7(3) . . . . ?
C6 C1 C2 C3 -167.8(3) . . . . ?
C6 C1 C2 Th1 123.8(3) . . . . ?
C6 C1 C5 C4 167.8(3) . . . . ?
C6 C1 C5 Th1 -122.8(3) . . . . ?
C10 C3 C4 C5 -177.7(3) . . . . ?
C10 C3 C4 Th1 112.4(3) . . . . ?
C14 C15 C16 C17 -2.3(3) . . . . ?
C14 C15 C16 C23 172.1(3) . . . . ?
C14 C15 C16 Th1 -68.5(2) . . . . ?
C15 C14 C18 C17 -2.2(3) . . . . ?
C15 C14 C18 Th1 69.8(2) . . . . ?
C15 C14 C19 C20 -157.5(3) . . . . ?
C15 C14 C19 C21 -34.8(4) . . . . ?
C15 C14 C19 C22 84.1(4) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C15 C16 C17 Th1 -67.0(2) . . . . ?
C15 C16 C23 C24 -35.9(5) . . . . ?
C15 C16 C23 C25 -155.7(3) . . . . ?
C15 C16 C23 C26 85.0(4) . . . . ?
C16 C17 C18 C14 0.8(4) . . . . ?
C16 C17 C18 Th1 -71.4(2) . . . . ?
C17 C16 C23 C24 137.3(4) . . . . ?
C17 C16 C23 C25 17.6(5) . . . . ?
C17 C16 C23 C26 -101.8(4) . . . . ?
C18 C14 C15 C16 2.8(3) . . . . ?
C18 C14 C15 Th1 -67.3(2) . . . . ?
C18 C14 C19 C20 36.1(4) . . . . ?
C18 C14 C19 C21 158.7(3) . . . . ?
C18 C14 C19 C22 -82.4(4) . . . . ?
C19 C14 C15 C16 -165.9(3) . . . . ?
C19 C14 C15 Th1 124.1(3) . . . . ?
C19 C14 C18 C17 166.3(3) . . . . ?
C19 C14 C18 Th1 -121.6(3) . . . . ?
C23 C16 C17 C18 -173.4(3) . . . . ?
C23 C16 C17 Th1 118.7(3) . . . . ?
C27 C28 C29 C30 1.2(4) . . . . ?
C27 C28 C33 C34 114.1(3) . . . . ?
C27 C28 C33 C35 -120.2(3) . . . . ?
C27 C32 C39 C40 114.3(3) . . . . ?
C27 C32 C39 C41 -121.7(3) . . . . ?
C28 C27 C32 C31 2.4(4) . . . . ?
C28 C27 C32 C39 -176.0(3) . . . . ?
C28 C27 P1 C43 100.1(2) . . . . ?
C28 C29 C30 C31 1.0(4) . . . . ?
C28 C29 C30 C36 -178.3(3) . . . . ?
C29 C28 C33 C34 -66.1(3) . . . . ?
C29 C28 C33 C35 59.6(3) . . . . ?
C29 C30 C31 C32 -1.5(5) . . . . ?
C29 C30 C36 C37 111.0(4) . . . . ?
C29 C30 C36 C38 -124.5(3) . . . . ?
C30 C31 C32 C27 -0.2(5) . . . . ?
C30 C31 C32 C39 178.3(3) . . . . ?
C31 C30 C36 C37 -68.2(4) . . . . ?
C31 C30 C36 C38 56.2(4) . . . . ?
C31 C32 C39 C40 -64.1(4) . . . . ?
C31 C32 C39 C41 59.9(4) . . . . ?
C32 C27 C28 C29 -2.9(4) . . . . ?
C32 C27 C28 C33 176.8(3) . . . . ?
C32 C27 P1 C43 -86.1(3) . . . . ?
C33 C28 C29 C30 -178.5(3) . . . . ?
C36 C30 C31 C32 177.8(3) . . . . ?
C42 C43 C44 C45 -3.9(5) . . . . ?
C42 C43 C44 Th1 -171.2(3) . . . . ?
C42 C43 P1 C27 -18.1(3) . . . . ?
C42 C43 P1 Th1 171.9(2) . . . . ?
C43 C44 C45 C46 -72.3(4) . . . . ?
C43 C44 C45 C50 108.4(3) . . . . ?
C44 C43 P1 C27 164.3(3) . . . . ?
C44 C43 P1 Th1 -5.7(2) . . . . ?
C44 C45 C46 C47 -179.8(3) . . . . ?
C44 C45 C50 C49 179.9(3) . . . . ?
C45 C46 C47 C48 0.0(5) . . . . ?
C46 C45 C50 C49 0.6(5) . . . . ?
C46 C47 C48 C49 0.2(5) . . . . ?
C47 C48 C49 C50 0.0(5) . . . . ?
C48 C49 C50 C45 -0.3(5) . . . . ?
C50 C45 C46 C47 -0.4(5) . . . . ?
P1 C27 C28 C29 170.9(2) . . . . ?
P1 C27 C28 C33 -9.3(4) . . . . ?
P1 C27 C32 C31 -171.3(2) . . . . ?
P1 C27 C32 C39 10.3(4) . . . . ?
P1 C43 C44 C45 173.4(2) . . . . ?
P1 C43 C44 Th1 6.1(3) . . . . ?
Th1 C1 C2 C3 68.3(2) . . . . ?
Th1 C1 C5 C4 -69.3(2) . . . . ?
Th1 C1 C6 C7 173.4(2) . . . . ?
Th1 C1 C6 C8 -67.4(3) . . . . ?
Th1 C1 C6 C9 53.6(4) . . . . ?
Th1 C2 C3 C4 67.8(2) . . . . ?
Th1 C2 C3 C10 -114.0(3) . . . . ?
Th1 C3 C4 C5 70.0(2) . . . . ?
Th1 C3 C10 C11 -89.4(3) . . . . ?
Th1 C3 C10 C12 30.5(3) . . . . ?
Th1 C3 C10 C13 150.5(2) . . . . ?
Th1 C4 C5 C1 71.5(2) . . . . ?
Th1 C14 C15 C16 70.1(2) . . . . ?
Th1 C14 C18 C17 -72.0(2) . . . . ?
Th1 C14 C19 C20 -58.3(3) . . . . ?
Th1 C14 C19 C21 64.4(3) . . . . ?
Th1 C14 C19 C22 -176.7(2) . . . . ?
Th1 C15 C16 C17 66.2(2) . . . . ?
Th1 C15 C16 C23 -119.4(3) . . . . ?
Th1 C16 C17 C18 67.9(2) . . . . ?
Th1 C16 C23 C24 -129.8(3) . . . . ?
Th1 C16 C23 C25 110.5(3) . . . . ?
Th1 C16 C23 C26 -8.9(4) . . . . ?
Th1 C17 C18 C14 72.2(2) . . . . ?
Th1 C43 C44 C45 167.3(3) . . . . ?
Th1 C43 P1 C27 170.08(11) . . . . ?
Th1 C44 C45 C46 83.9(5) . . . . ?
Th1 C44 C45 C50 -95.5(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.670 0.000 0.500 562.8 90.9 ?
2 -0.929 0.500 0.000 562.8 90.9 ?

_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 1.633
_oxdiff_exptl_absorpt_empirical_full_min 0.738
