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

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

data_compound7
_database_code_depnum_ccdc_archive 'CCDC 1890886'
loop_
_audit_author_name
_audit_author_address
'Nina X. Gu'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT260_compound7           
;
PROBLEM: Large Average Ueq of Residue Including O5 0.328  
RESPONSE: This oxygen atom is part of a disordered THF molecule, which
which has fairly large ellipsoids. 
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT413_compound7           
;
PROBLEM: Short Inter XH3 .. XHn H41A ..H69B . 1.89 Ang.
RESPONSE: These hydrogen atoms are part of a disordered THF molecule, which
which has fairly large ellipsoids. 
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT411_compound7           
;
PROBLEM: Short Inter H...H Contact H71B ..H75A . 1.98 Ang.
RESPONSE: These hydrogen atoms are part of a disordered THF molecule, which
which has fairly large ellipsoids. 
;
# end Validation Reply Form


_audit_creation_date             2018-11-07
_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         'C59 H61 N P3 S3 Si V, 4(C4 H8 O)'
_chemical_formula_sum            'C75 H93 N O4 P3 S3 Si V'
_chemical_formula_weight         1340.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
V V 0.3005 0.5294 '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                   15.9471(8)
_cell_length_b                   16.4072(8)
_cell_length_c                   16.4690(7)
_cell_angle_alpha                117.261(2)
_cell_angle_beta                 102.796(2)
_cell_angle_gamma                100.327(2)
_cell_volume                     3534.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9586
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.980
_cell_measurement_theta_min      2.412
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0780 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.9551. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            115744
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.328
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12494
_reflns_number_total             16220
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         16220
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.052
_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)+(0.0670P)²+5.0920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1455
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C70, C69, C68, O5, C71
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C77, O4, C75, C73, C74, C79, O3, C78, C72
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C70 \\sim C69 \\sim C68 \\sim O5 \\sim C71: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
O4 \\sim C75 \\sim C73 \\sim C74 \\sim C76 \\sim C79 \\sim O3 \\sim C78 \\sim
C72 \\sim C77: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(O5) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C71) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
4. Others
 Sof(O4)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C76)=
 Sof(H76A)=Sof(H76B)=Sof(C79)=Sof(H79A)=Sof(H79B)=1-FVAR(1)
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(O3)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=
 Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 Si1(H1), C49(H49), C52(H52), C37(H37), C40(H40)
5.b Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C67(H67A,H67B), C64(H64A,H64B), C63(H63A,H63B), C62(H62A,
 H62B), C65(H65A,H65B), C66(H66A,H66B), C61(H61A,H61B), C69(H69A,H69B),
 C68(H68B,H68A), C71(H71A,H71B), C70(H70B,H70A), C75(H75A,H75B), C78(H78A,H78B),
  C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C77(H77A,H77B), C76(H76A,
 H76B), C79(H79A,H79B)
5.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C45(H45), C29(H29), C27(H27), C28(H28), C55(H55), C46(H46),
 C32(H32), C10(H10), C34(H34), C47(H47), C58(H58), C22(H22), C33(H33), C35(H35),
  C3(H3), C57(H57), C5(H5), C59(H59), C56(H56), C24(H24), C2(H2), C1(H1A),
 C23(H23), C12(H12), C11(H11), C17(H17), C4(H4), C13(H13), C16(H16), C15(H15),
 C14(H14)
5.d Fitted pentagon refined as free rotating group:
 C69(C68,O5,C71,C70)
5.e Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C54(H54A,H54B,
 H54C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.28507(3) 0.50575(3) 0.82952(3) 0.01414(10) Uani 1 1 d . . . . .
S3 S 0.32876(5) 0.41490(5) 0.70187(5) 0.01909(14) Uani 1 1 d . . . . .
P1 P 0.23106(4) 0.56784(5) 0.73201(5) 0.01478(13) Uani 1 1 d . . . . .
S2 S 0.13732(4) 0.46312(5) 0.82086(5) 0.02238(15) Uani 1 1 d . . . . .
S1 S 0.37197(5) 0.66403(5) 0.93932(5) 0.02054(14) Uani 1 1 d . . . . .
Si1 Si 0.40207(5) 0.32071(5) 0.51983(5) 0.01521(14) Uani 1 1 d . . . . .
H1 H 0.3717 0.2670 0.5273 0.018 Uiso 1 1 calc R . . . .
P3 P 0.55242(5) 0.21986(5) 0.56920(5) 0.02082(15) Uani 1 1 d . . . . .
P2 P 0.23363(5) 0.15467(5) 0.31680(5) 0.02247(15) Uani 1 1 d . . . . .
N1 N 0.34028(14) 0.45817(16) 0.92362(15) 0.0169(4) Uani 1 1 d . . . . .
O2 O 0.22061(17) 0.90951(18) 1.05074(17) 0.0435(6) Uani 1 1 d . . . . .
C30 C 0.33498(16) 0.40693(18) 0.53347(17) 0.0157(5) Uani 1 1 d . . . . .
C9 C 0.28534(17) 0.69819(19) 0.79737(18) 0.0177(5) Uani 1 1 d . . . . .
C25 C 0.30393(16) 0.44828(18) 0.61264(17) 0.0152(5) Uani 1 1 d . . . . .
C26 C 0.25814(16) 0.51589(19) 0.62192(17) 0.0159(5) Uani 1 1 d . . . . .
O1 O -0.10626(17) 0.2493(2) 0.41244(18) 0.0494(7) Uani 1 1 d . . . . .
C31 C 0.41514(17) 0.27225(18) 0.39652(17) 0.0163(5) Uani 1 1 d . . . . .
C44 C 0.54310(17) 0.49615(19) 0.66707(17) 0.0176(5) Uani 1 1 d . . . . .
H44 H 0.4985 0.5248 0.6559 0.021 Uiso 1 1 calc R . . . .
C8 C 0.34974(18) 0.73798(19) 0.89051(19) 0.0182(5) Uani 1 1 d . . . . .
C45 C 0.62969(18) 0.55576(19) 0.73280(18) 0.0197(5) Uani 1 1 d . . . . .
H45 H 0.6440 0.6242 0.7661 0.024 Uiso 1 1 calc R . . . .
C29 C 0.31823(17) 0.43641(19) 0.46592(18) 0.0180(5) Uani 1 1 d . . . . .
H29 H 0.3384 0.4096 0.4121 0.022 Uiso 1 1 calc R . . . .
C48 C 0.58605(17) 0.35349(19) 0.63569(17) 0.0171(5) Uani 1 1 d . . . . .
C43 C 0.51924(17) 0.39484(18) 0.61656(17) 0.0155(5) Uani 1 1 d . . . . .
C7 C 0.39499(18) 0.8385(2) 0.9481(2) 0.0220(5) Uani 1 1 d . . . . .
C36 C 0.34449(18) 0.19921(19) 0.30931(18) 0.0190(5) Uani 1 1 d . . . . .
C6 C 0.46447(19) 0.88423(19) 1.0469(2) 0.0226(6) Uani 1 1 d . . . . .
C27 C 0.24321(18) 0.5430(2) 0.55227(18) 0.0193(5) Uani 1 1 d . . . . .
H27 H 0.2124 0.5888 0.5583 0.023 Uiso 1 1 calc R . . . .
C28 C 0.27335(18) 0.5032(2) 0.47441(18) 0.0206(5) Uani 1 1 d . . . . .
H28 H 0.2633 0.5216 0.4271 0.025 Uiso 1 1 calc R . . . .
C55 C 0.3752(2) 0.3851(2) 0.89498(19) 0.0232(6) Uani 1 1 d . . . . .
H55 H 0.3662 0.3463 0.8278 0.028 Uiso 1 1 calc R . . . .
C46 C 0.69557(18) 0.5144(2) 0.74960(18) 0.0201(5) Uani 1 1 d . . . . .
H46 H 0.7554 0.5546 0.7938 0.024 Uiso 1 1 calc R . . . .
C32 C 0.49867(18) 0.3091(2) 0.39083(19) 0.0204(5) Uani 1 1 d . . . . .
H32 H 0.5466 0.3588 0.4489 0.024 Uiso 1 1 calc R . . . .
C10 C 0.26509(19) 0.7582(2) 0.7626(2) 0.0241(6) Uani 1 1 d . . . . .
H10 H 0.2219 0.7310 0.6994 0.029 Uiso 1 1 calc R . . . .
C20 C 0.07282(17) 0.5051(2) 0.75457(18) 0.0196(5) Uani 1 1 d . . . . .
C21 C 0.11006(17) 0.54674(19) 0.70708(18) 0.0183(5) Uani 1 1 d . . . . .
C34 C 0.4442(2) 0.2012(2) 0.2179(2) 0.0253(6) Uani 1 1 d . . . . .
H34 H 0.4542 0.1763 0.1575 0.030 Uiso 1 1 calc R . . . .
C47 C 0.67376(18) 0.4144(2) 0.70171(18) 0.0192(5) Uani 1 1 d . . . . .
H47 H 0.7190 0.3867 0.7138 0.023 Uiso 1 1 calc R . . . .
C58 C 0.4000(2) 0.4930(2) 1.0872(2) 0.0261(6) Uani 1 1 d . . . . .
H58 H 0.4078 0.5319 1.1540 0.031 Uiso 1 1 calc R . . . .
C22 C 0.05706(19) 0.5764(2) 0.6530(2) 0.0239(6) Uani 1 1 d . . . . .
H22 H 0.0819 0.6020 0.6189 0.029 Uiso 1 1 calc R . . . .
C33 C 0.51309(19) 0.2747(2) 0.3026(2) 0.0240(6) Uani 1 1 d . . . . .
H33 H 0.5699 0.3016 0.3004 0.029 Uiso 1 1 calc R . . . .
C35 C 0.3609(2) 0.1640(2) 0.22119(19) 0.0246(6) Uani 1 1 d . . . . .
H35 H 0.3139 0.1136 0.1626 0.030 Uiso 1 1 calc R . . . .
C19 C -0.01726(18) 0.4985(2) 0.75160(19) 0.0239(6) Uani 1 1 d . . . . .
C3 C 0.5942(2) 0.9711(2) 1.2319(2) 0.0320(7) Uani 1 1 d . . . . .
H3 H 0.6382 1.0003 1.2951 0.038 Uiso 1 1 calc R . . . .
C57 C 0.4357(2) 0.4190(2) 1.0570(2) 0.0268(6) Uani 1 1 d . . . . .
H57 H 0.4683 0.4055 1.1025 0.032 Uiso 1 1 calc R . . . .
C5 C 0.4518(2) 0.9538(2) 1.1284(2) 0.0286(6) Uani 1 1 d . . . . .
H5 H 0.3984 0.9717 1.1209 0.034 Uiso 1 1 calc R . . . .
C18 C -0.05958(18) 0.4598(2) 0.8046(2) 0.0278(6) Uani 1 1 d . . . . .
C59 C 0.35276(19) 0.5104(2) 1.01956(19) 0.0220(5) Uani 1 1 d . . . . .
H59 H 0.3277 0.5616 1.0412 0.026 Uiso 1 1 calc R . . . .
C49 C 0.5413(2) 0.1921(2) 0.6653(2) 0.0284(6) Uani 1 1 d . . . . .
H49 H 0.5268 0.1204 0.6345 0.034 Uiso 1 1 calc R . . . .
C56 C 0.4237(2) 0.3640(2) 0.9593(2) 0.0288(6) Uani 1 1 d . . . . .
H56 H 0.4483 0.3125 0.9367 0.035 Uiso 1 1 calc R . . . .
C24 C -0.06747(19) 0.5317(2) 0.6998(2) 0.0285(6) Uani 1 1 d . . . . .
H24 H -0.1276 0.5292 0.6992 0.034 Uiso 1 1 calc R . . . .
C2 C 0.6081(2) 0.9028(2) 1.1517(2) 0.0303(7) Uani 1 1 d . . . . .
H2 H 0.6618 0.8854 1.1597 0.036 Uiso 1 1 calc R . . . .
C1 C 0.5436(2) 0.8596(2) 1.0595(2) 0.0258(6) Uani 1 1 d . . . . .
H1A H 0.5535 0.8128 1.0046 0.031 Uiso 1 1 calc R . . . .
C23 C -0.03212(19) 0.5682(2) 0.6493(2) 0.0282(6) Uani 1 1 d . . . . .
H23 H -0.0687 0.5876 0.6122 0.034 Uiso 1 1 calc R . . . .
C12 C 0.3719(2) 0.8967(2) 0.9117(2) 0.0274(6) Uani 1 1 d . . . . .
H12 H 0.4008 0.9649 0.9507 0.033 Uiso 1 1 calc R . . . .
C11 C 0.3081(2) 0.8573(2) 0.8203(2) 0.0297(6) Uani 1 1 d . . . . .
H11 H 0.2938 0.8983 0.7971 0.036 Uiso 1 1 calc R . . . .
C17 C -0.0804(2) 0.5230(3) 0.8834(2) 0.0333(7) Uani 1 1 d . . . . .
H17 H -0.0674 0.5893 0.9026 0.040 Uiso 1 1 calc R . . . .
C52 C 0.6590(2) 0.1959(2) 0.5536(2) 0.0292(6) Uani 1 1 d . . . . .
H52 H 0.7087 0.2321 0.6186 0.035 Uiso 1 1 calc R . . . .
C53 C 0.6862(2) 0.2289(2) 0.4874(2) 0.0332(7) Uani 1 1 d . . . . .
H53A H 0.6358 0.1970 0.4253 0.050 Uiso 1 1 calc GR . . . .
H53B H 0.7398 0.2116 0.4756 0.050 Uiso 1 1 calc GR . . . .
H53C H 0.7003 0.2994 0.5189 0.050 Uiso 1 1 calc GR . . . .
C4 C 0.5166(2) 0.9970(2) 1.2203(2) 0.0343(7) Uani 1 1 d . . . . .
H4 H 0.5076 1.0445 1.2754 0.041 Uiso 1 1 calc R . . . .
C60 C 0.2111(2) 0.8207(2) 1.0507(2) 0.0380(8) Uani 1 1 d . . . . .
H60A H 0.2058 0.8299 1.1129 0.046 Uiso 1 1 calc R . . . .
H60B H 0.2649 0.8000 1.0430 0.046 Uiso 1 1 calc R . . . .
C37 C 0.2246(2) 0.0280(2) 0.2855(2) 0.0322(7) Uani 1 1 d . . . . .
H37 H 0.1976 -0.0157 0.2131 0.039 Uiso 1 1 calc R . . . .
C50 C 0.6248(2) 0.2381(2) 0.7570(2) 0.0338(7) Uani 1 1 d . . . . .
H50A H 0.6759 0.2193 0.7390 0.051 Uiso 1 1 calc GR . . . .
H50B H 0.6115 0.2156 0.8000 0.051 Uiso 1 1 calc GR . . . .
H50C H 0.6406 0.3088 0.7909 0.051 Uiso 1 1 calc GR . . . .
C13 C -0.0793(2) 0.3641(3) 0.7779(3) 0.0396(8) Uani 1 1 d . . . . .
H13 H -0.0645 0.3209 0.7250 0.048 Uiso 1 1 calc R . . . .
C40 C 0.1553(2) 0.1346(2) 0.2016(2) 0.0350(7) Uani 1 1 d . . . . .
H40 H 0.1786 0.1008 0.1478 0.042 Uiso 1 1 calc R . . . .
C16 C -0.1203(2) 0.4887(3) 0.9338(2) 0.0400(8) Uani 1 1 d . . . . .
H16 H -0.1334 0.5321 0.9880 0.048 Uiso 1 1 calc R . . . .
C51 C 0.4590(2) 0.2155(3) 0.6914(3) 0.0423(8) Uani 1 1 d . . . . .
H51A H 0.4690 0.2851 0.7196 0.063 Uiso 1 1 calc GR . . . .
H51B H 0.4506 0.1976 0.7390 0.063 Uiso 1 1 calc GR . . . .
H51C H 0.4046 0.1790 0.6326 0.063 Uiso 1 1 calc GR . . . .
C54 C 0.6428(3) 0.0868(2) 0.5087(2) 0.0410(8) Uani 1 1 d . . . . .
H54A H 0.6284 0.0672 0.5533 0.062 Uiso 1 1 calc GR . . . .
H54B H 0.6976 0.0725 0.4974 0.062 Uiso 1 1 calc GR . . . .
H54C H 0.5919 0.0510 0.4466 0.062 Uiso 1 1 calc GR . . . .
C39 C 0.3159(2) 0.0170(2) 0.3210(3) 0.0398(8) Uani 1 1 d . . . . .
H39A H 0.3538 0.0275 0.2852 0.060 Uiso 1 1 calc GR . . . .
H39B H 0.3064 -0.0485 0.3100 0.060 Uiso 1 1 calc GR . . . .
H39C H 0.3461 0.0647 0.3908 0.060 Uiso 1 1 calc GR . . . .
C15 C -0.1406(2) 0.3931(3) 0.9055(3) 0.0449(9) Uani 1 1 d . . . . .
H15 H -0.1683 0.3701 0.9398 0.054 Uiso 1 1 calc R . . . .
C14 C -0.1208(3) 0.3296(3) 0.8271(3) 0.0471(9) Uani 1 1 d . . . . .
H14 H -0.1354 0.2629 0.8070 0.057 Uiso 1 1 calc R . . . .
C41 C 0.0591(2) 0.0723(3) 0.1743(3) 0.0517(10) Uani 1 1 d . . . . .
H41A H 0.0593 0.0081 0.1625 0.078 Uiso 1 1 calc GR . . . .
H41B H 0.0197 0.0656 0.1153 0.078 Uiso 1 1 calc GR . . . .
H41C H 0.0364 0.1031 0.2278 0.078 Uiso 1 1 calc GR . . . .
C42 C 0.1568(2) 0.2335(3) 0.2144(3) 0.0468(9) Uani 1 1 d . . . . .
H42A H 0.1359 0.2684 0.2682 0.070 Uiso 1 1 calc GR . . . .
H42B H 0.1166 0.2241 0.1542 0.070 Uiso 1 1 calc GR . . . .
H42C H 0.2190 0.2711 0.2288 0.070 Uiso 1 1 calc GR . . . .
C67 C -0.0547(3) 0.2006(3) 0.3568(3) 0.0532(10) Uani 1 1 d . . . . .
H67A H -0.0445 0.2253 0.3139 0.064 Uiso 1 1 calc R . . . .
H67B H -0.0876 0.1301 0.3157 0.064 Uiso 1 1 calc R . . . .
C64 C -0.0558(3) 0.2923(4) 0.5129(3) 0.0570(11) Uani 1 1 d . . . . .
H64A H -0.0796 0.2524 0.5383 0.068 Uiso 1 1 calc R . . . .
H64B H -0.0595 0.3580 0.5511 0.068 Uiso 1 1 calc R . . . .
C63 C 0.1484(3) 0.8930(3) 0.9708(3) 0.0573(11) Uani 1 1 d . . . . .
H63A H 0.1729 0.9180 0.9333 0.069 Uiso 1 1 calc R . . . .
H63B H 0.1058 0.9269 0.9945 0.069 Uiso 1 1 calc R . . . .
C62 C 0.1016(4) 0.7890(3) 0.9090(3) 0.0743(15) Uani 1 1 d . . . . .
H62A H 0.1196 0.7614 0.8507 0.089 Uiso 1 1 calc R . . . .
H62B H 0.0349 0.7752 0.8875 0.089 Uiso 1 1 calc R . . . .
C65 C 0.0391(3) 0.2971(4) 0.5195(4) 0.090(2) Uani 1 1 d . . . . .
H65A H 0.0738 0.3604 0.5315 0.109 Uiso 1 1 calc R . . . .
H65B H 0.0694 0.2888 0.5732 0.109 Uiso 1 1 calc R . . . .
C38 C 0.1605(3) -0.0023(3) 0.3310(4) 0.0733(15) Uani 1 1 d . . . . .
H38A H 0.1871 0.0387 0.4021 0.110 Uiso 1 1 calc GR . . . .
H38B H 0.1517 -0.0702 0.3115 0.110 Uiso 1 1 calc GR . . . .
H38C H 0.1018 0.0052 0.3084 0.110 Uiso 1 1 calc GR . . . .
C66 C 0.0346(3) 0.2202(4) 0.4281(3) 0.0743(15) Uani 1 1 d . . . . .
H66A H 0.0366 0.1618 0.4315 0.089 Uiso 1 1 calc R . . . .
H66B H 0.0858 0.2399 0.4091 0.089 Uiso 1 1 calc R . . . .
C61 C 0.1289(3) 0.7474(4) 0.9691(4) 0.0754(15) Uani 1 1 d . . . . .
H61A H 0.0800 0.7326 0.9931 0.091 Uiso 1 1 calc R . . . .
H61B H 0.1415 0.6869 0.9306 0.091 Uiso 1 1 calc R . . . .
C69 C 0.0787(7) 0.1414(7) 0.9208(9) 0.429(12) Uani 1 1 d . U . A 1
H69A H 0.0459 0.1416 0.9654 0.515 Uiso 1 1 calc R . . A 1
H69B H 0.0420 0.0861 0.8544 0.515 Uiso 1 1 calc R . . A 1
C68 C 0.1653(9) 0.1324(6) 0.9516(7) 0.317(7) Uani 1 1 d G U . A 1
H68B H 0.1740 0.1283 1.0109 0.381 Uiso 1 1 calc R . . A 1
H68A H 0.1701 0.0728 0.8998 0.381 Uiso 1 1 calc R . . A 1
O5 O 0.2325(6) 0.2152(7) 0.9714(7) 0.334(6) Uani 1 1 d G U . A 1
C71 C 0.1873(7) 0.2754(5) 0.9530(8) 0.250(7) Uani 1 1 d G U . A 1
H71A H 0.2066 0.3398 1.0129 0.299 Uiso 1 1 calc R . . A 1
H71B H 0.2027 0.2843 0.9019 0.299 Uiso 1 1 calc R . . A 1
C70 C 0.0923(6) 0.2297(7) 0.9217(9) 0.310(7) Uani 1 1 d G U . A 1
H70B H 0.0621 0.2168 0.8556 0.372 Uiso 1 1 calc R . . A 1
H70A H 0.0661 0.2723 0.9667 0.372 Uiso 1 1 calc R . . A 1
O4 O 0.1573(8) 0.1518(9) 0.6125(11) 0.160(5) Uani 0.594(12) 1 d . U P B 2
C75 C 0.1912(18) 0.1375(18) 0.733(2) 0.173(10) Uani 0.406(12) 1 d . U P B 1
H75A H 0.1649 0.1528 0.7852 0.208 Uiso 0.406(12) 1 calc R . P B 1
H75B H 0.2580 0.1577 0.7630 0.208 Uiso 0.406(12) 1 calc R . P B 1
O3 O 0.1591(9) 0.0424(15) 0.6692(16) 0.125(5) Uani 0.406(12) 1 d . U P B 1
C78 C 0.0758(10) 0.0206(12) 0.6099(19) 0.152(6) Uani 0.594(12) 1 d . U P B 2
H78A H 0.0790 0.0359 0.6763 0.183 Uiso 0.594(12) 1 calc R . P B 2
H78B H 0.0261 -0.0406 0.5603 0.183 Uiso 0.594(12) 1 calc R . P B 2
C72 C 0.0768(15) 0.077(2) 0.680(2) 0.139(7) Uani 0.406(12) 1 d . U P B 1
H72A H 0.0213 0.0252 0.6268 0.167 Uiso 0.406(12) 1 calc R . P B 1
H72B H 0.0707 0.0888 0.7423 0.167 Uiso 0.406(12) 1 calc R . P B 1
C73 C 0.081(2) 0.161(2) 0.677(3) 0.169(9) Uani 0.406(12) 1 d . U P B 1
H73A H 0.0434 0.1477 0.6134 0.203 Uiso 0.406(12) 1 calc R . P B 1
H73B H 0.0665 0.2091 0.7304 0.203 Uiso 0.406(12) 1 calc R . P B 1
C74 C 0.172(2) 0.185(2) 0.691(3) 0.166(8) Uani 0.406(12) 1 d . U P B 1
H74A H 0.1836 0.1616 0.6291 0.199 Uiso 0.406(12) 1 calc R . P B 1
H74B H 0.2031 0.2560 0.7345 0.199 Uiso 0.406(12) 1 calc R . P B 1
C77 C 0.1613(14) 0.0221(18) 0.596(2) 0.193(9) Uani 0.594(12) 1 d . U P B 2
H77A H 0.1867 -0.0205 0.6137 0.232 Uiso 0.594(12) 1 calc R . P B 2
H77B H 0.1530 -0.0019 0.5261 0.232 Uiso 0.594(12) 1 calc R . P B 2
C76 C 0.2160(7) 0.1098(12) 0.6491(14) 0.114(5) Uani 0.594(12) 1 d . U P B 2
H76A H 0.2734 0.1175 0.6355 0.137 Uiso 0.594(12) 1 calc R . P B 2
H76B H 0.2291 0.1351 0.7194 0.137 Uiso 0.594(12) 1 calc R . P B 2
C79 C 0.0714(12) 0.1020(15) 0.594(2) 0.188(8) Uani 0.594(12) 1 d . U P B 2
H79A H 0.0330 0.0770 0.5265 0.225 Uiso 0.594(12) 1 calc R . P B 2
H79B H 0.0449 0.1446 0.6389 0.225 Uiso 0.594(12) 1 calc R . P B 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
V1 S3 2.2972(7) . ?
V1 P1 2.3578(7) . ?
V1 S2 2.2869(8) . ?
V1 S1 2.2874(8) . ?
V1 N1 2.130(2) . ?
S3 C25 1.781(2) . ?
P1 C9 1.816(3) . ?
P1 C26 1.806(2) . ?
P1 C21 1.814(3) . ?
S2 C20 1.780(3) . ?
S1 C8 1.779(3) . ?
Si1 H1 1.0000 . ?
Si1 C30 1.885(3) . ?
Si1 C31 1.889(2) . ?
Si1 C43 1.897(3) . ?
P3 C48 1.847(3) . ?
P3 C49 1.870(3) . ?
P3 C52 1.858(3) . ?
P2 C36 1.841(3) . ?
P2 C37 1.866(3) . ?
P2 C40 1.871(3) . ?
N1 C55 1.346(3) . ?
N1 C59 1.353(3) . ?
O2 C60 1.438(4) . ?
O2 C63 1.422(4) . ?
C30 C25 1.415(3) . ?
C30 C29 1.397(3) . ?
C9 C8 1.407(4) . ?
C9 C10 1.396(4) . ?
C25 C26 1.404(3) . ?
C26 C27 1.398(3) . ?
O1 C67 1.433(5) . ?
O1 C64 1.422(4) . ?
C31 C36 1.411(4) . ?
C31 C32 1.402(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(4) . ?
C44 C43 1.402(4) . ?
C8 C7 1.406(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.385(4) . ?
C48 C43 1.414(3) . ?
C48 C47 1.402(4) . ?
C7 C6 1.491(4) . ?
C7 C12 1.400(4) . ?
C36 C35 1.401(4) . ?
C6 C5 1.395(4) . ?
C6 C1 1.394(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(4) . ?
C28 H28 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.380(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(4) . ?
C20 C21 1.408(4) . ?
C20 C19 1.409(4) . ?
C21 C22 1.398(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.383(4) . ?
C34 C35 1.384(4) . ?
C47 H47 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.366(4) . ?
C58 C59 1.374(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C19 C18 1.496(4) . ?
C19 C24 1.395(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.384(4) . ?
C3 C4 1.381(5) . ?
C57 H57 0.9500 . ?
C57 C56 1.382(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(4) . ?
C18 C17 1.396(4) . ?
C18 C13 1.373(5) . ?
C59 H59 0.9500 . ?
C49 H49 1.0000 . ?
C49 C50 1.526(4) . ?
C49 C51 1.528(5) . ?
C56 H56 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.381(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.387(4) . ?
C1 H1A 0.9500 . ?
C23 H23 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.384(4) . ?
C11 H11 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.393(4) . ?
C52 H52 1.0000 . ?
C52 C53 1.529(4) . ?
C52 C54 1.534(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C4 H4 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.465(5) . ?
C37 H37 1.0000 . ?
C37 C39 1.520(5) . ?
C37 C38 1.532(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.393(5) . ?
C40 H40 1.0000 . ?
C40 C41 1.520(5) . ?
C40 C42 1.531(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.366(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.386(6) . ?
C14 H14 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C66 1.503(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.478(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.457(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.472(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.428(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C68 1.4200 . ?
C69 C70 1.4200 . ?
C68 H68B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 O5 1.4200 . ?
O5 C71 1.4200 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C70 1.4200 . ?
C70 H70B 0.9900 . ?
C70 H70A 0.9900 . ?
O4 C76 1.440(15) . ?
O4 C79 1.35(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 O3 1.33(3) . ?
C75 C74 1.29(3) . ?
O3 C72 1.54(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C77 1.43(2) . ?
C78 C79 1.48(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.38(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.36(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C76 1.29(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?

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
S3 V1 P1 83.31(2) . . ?
S2 V1 S3 120.76(3) . . ?
S2 V1 P1 84.10(3) . . ?
S2 V1 S1 116.48(3) . . ?
S1 V1 S3 119.15(3) . . ?
S1 V1 P1 83.61(3) . . ?
N1 V1 S3 97.88(6) . . ?
N1 V1 P1 176.44(7) . . ?
N1 V1 S2 98.10(6) . . ?
N1 V1 S1 92.89(6) . . ?
C25 S3 V1 109.85(9) . . ?
C9 P1 V1 109.95(8) . . ?
C26 P1 V1 110.44(8) . . ?
C26 P1 C9 107.63(12) . . ?
C26 P1 C21 112.33(11) . . ?
C21 P1 V1 109.67(9) . . ?
C21 P1 C9 106.72(12) . . ?
C20 S2 V1 109.41(9) . . ?
C8 S1 V1 110.26(9) . . ?
C30 Si1 H1 111.2 . . ?
C30 Si1 C31 108.05(11) . . ?
C30 Si1 C43 106.81(11) . . ?
C31 Si1 H1 111.2 . . ?
C31 Si1 C43 108.10(11) . . ?
C43 Si1 H1 111.2 . . ?
C48 P3 C49 102.58(12) . . ?
C48 P3 C52 103.29(13) . . ?
C52 P3 C49 102.94(14) . . ?
C36 P2 C37 103.13(13) . . ?
C36 P2 C40 100.38(14) . . ?
C37 P2 C40 101.90(15) . . ?
C55 N1 V1 122.67(17) . . ?
C55 N1 C59 117.0(2) . . ?
C59 N1 V1 119.70(17) . . ?
C63 O2 C60 108.9(3) . . ?
C25 C30 Si1 123.11(18) . . ?
C29 C30 Si1 119.62(19) . . ?
C29 C30 C25 117.2(2) . . ?
C8 C9 P1 114.97(18) . . ?
C10 C9 P1 124.7(2) . . ?
C10 C9 C8 120.3(2) . . ?
C30 C25 S3 117.63(18) . . ?
C26 C25 S3 121.49(18) . . ?
C26 C25 C30 120.8(2) . . ?
C25 C26 P1 114.76(17) . . ?
C27 C26 P1 125.4(2) . . ?
C27 C26 C25 119.7(2) . . ?
C64 O1 C67 108.4(3) . . ?
C36 C31 Si1 122.72(19) . . ?
C32 C31 Si1 119.05(19) . . ?
C32 C31 C36 118.2(2) . . ?
C45 C44 H44 119.0 . . ?
C45 C44 C43 122.1(2) . . ?
C43 C44 H44 119.0 . . ?
C9 C8 S1 121.2(2) . . ?
C7 C8 S1 119.0(2) . . ?
C7 C8 C9 119.8(2) . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.4(2) . . ?
C46 C45 H45 120.3 . . ?
C30 C29 H29 118.7 . . ?
C28 C29 C30 122.5(2) . . ?
C28 C29 H29 118.7 . . ?
C43 C48 P3 117.25(19) . . ?
C47 C48 P3 123.34(19) . . ?
C47 C48 C43 119.4(2) . . ?
C44 C43 Si1 118.35(18) . . ?
C44 C43 C48 118.1(2) . . ?
C48 C43 Si1 123.36(19) . . ?
C8 C7 C6 121.9(2) . . ?
C12 C7 C8 118.4(3) . . ?
C12 C7 C6 119.7(3) . . ?
C31 C36 P2 117.97(19) . . ?
C35 C36 P2 122.8(2) . . ?
C35 C36 C31 119.3(2) . . ?
C5 C6 C7 120.3(3) . . ?
C1 C6 C7 120.9(3) . . ?
C1 C6 C5 118.8(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.7(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
N1 C55 H55 118.7 . . ?
N1 C55 C56 122.7(2) . . ?
C56 C55 H55 118.7 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(2) . . ?
C47 C46 H46 120.0 . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.7(2) . . ?
C33 C32 H32 119.1 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C21 C20 S2 121.80(19) . . ?
C21 C20 C19 119.1(2) . . ?
C19 C20 S2 119.1(2) . . ?
C20 C21 P1 114.62(18) . . ?
C22 C21 P1 124.5(2) . . ?
C22 C21 C20 120.6(2) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(2) . . ?
C35 C34 H34 120.0 . . ?
C48 C47 H47 119.5 . . ?
C46 C47 C48 121.1(2) . . ?
C46 C47 H47 119.5 . . ?
C57 C58 H58 120.5 . . ?
C57 C58 C59 119.1(3) . . ?
C59 C58 H58 120.5 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C20 C19 C18 122.0(2) . . ?
C24 C19 C20 118.9(2) . . ?
C24 C19 C18 119.1(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.1(3) . . ?
C58 C57 H57 120.4 . . ?
C58 C57 C56 119.1(3) . . ?
C56 C57 H57 120.4 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C17 C18 C19 118.8(3) . . ?
C13 C18 C19 122.2(3) . . ?
C13 C18 C17 119.0(3) . . ?
N1 C59 C58 123.1(3) . . ?
N1 C59 H59 118.4 . . ?
C58 C59 H59 118.4 . . ?
P3 C49 H49 106.4 . . ?
C50 C49 P3 117.2(2) . . ?
C50 C49 H49 106.4 . . ?
C50 C49 C51 110.7(3) . . ?
C51 C49 P3 109.1(2) . . ?
C51 C49 H49 106.4 . . ?
C55 C56 C57 119.0(3) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
C19 C24 H24 119.1 . . ?
C23 C24 C19 121.8(3) . . ?
C23 C24 H24 119.1 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 119.9(3) . . ?
C1 C2 H2 120.0 . . ?
C6 C1 H1A 119.7 . . ?
C2 C1 C6 120.6(3) . . ?
C2 C1 H1A 119.7 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
P3 C52 H52 109.4 . . ?
C53 C52 P3 110.0(2) . . ?
C53 C52 H52 109.4 . . ?
C53 C52 C54 110.3(2) . . ?
C54 C52 P3 108.4(2) . . ?
C54 C52 H52 109.4 . . ?
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 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
O2 C60 H60A 110.2 . . ?
O2 C60 H60B 110.2 . . ?
O2 C60 C61 107.4(3) . . ?
H60A C60 H60B 108.5 . . ?
C61 C60 H60A 110.2 . . ?
C61 C60 H60B 110.2 . . ?
P2 C37 H37 108.7 . . ?
C39 C37 P2 112.9(2) . . ?
C39 C37 H37 108.7 . . ?
C39 C37 C38 109.5(3) . . ?
C38 C37 P2 108.5(3) . . ?
C38 C37 H37 108.7 . . ?
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 . . ?
C18 C13 H13 119.5 . . ?
C18 C13 C14 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
P2 C40 H40 108.5 . . ?
C41 C40 P2 111.9(3) . . ?
C41 C40 H40 108.5 . . ?
C41 C40 C42 111.0(3) . . ?
C42 C40 P2 108.5(2) . . ?
C42 C40 H40 108.5 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
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 . . ?
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 . . ?
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 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C67 H67A 110.3 . . ?
O1 C67 H67B 110.3 . . ?
O1 C67 C66 107.1(3) . . ?
H67A C67 H67B 108.5 . . ?
C66 C67 H67A 110.3 . . ?
C66 C67 H67B 110.3 . . ?
O1 C64 H64A 110.5 . . ?
O1 C64 H64B 110.5 . . ?
O1 C64 C65 106.1(3) . . ?
H64A C64 H64B 108.7 . . ?
C65 C64 H64A 110.5 . . ?
C65 C64 H64B 110.5 . . ?
O2 C63 H63A 110.1 . . ?
O2 C63 H63B 110.1 . . ?
O2 C63 C62 108.0(3) . . ?
H63A C63 H63B 108.4 . . ?
C62 C63 H63A 110.1 . . ?
C62 C63 H63B 110.1 . . ?
C63 C62 H62A 110.5 . . ?
C63 C62 H62B 110.5 . . ?
C63 C62 C61 106.1(4) . . ?
H62A C62 H62B 108.7 . . ?
C61 C62 H62A 110.5 . . ?
C61 C62 H62B 110.5 . . ?
C64 C65 H65A 110.5 . . ?
C64 C65 H65B 110.5 . . ?
H65A C65 H65B 108.7 . . ?
C66 C65 C64 106.3(4) . . ?
C66 C65 H65A 110.5 . . ?
C66 C65 H65B 110.5 . . ?
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 . . ?
C67 C66 H66A 110.7 . . ?
C67 C66 H66B 110.7 . . ?
C65 C66 C67 105.0(4) . . ?
C65 C66 H66A 110.7 . . ?
C65 C66 H66B 110.7 . . ?
H66A C66 H66B 108.8 . . ?
C60 C61 C62 106.3(4) . . ?
C60 C61 H61A 110.5 . . ?
C60 C61 H61B 110.5 . . ?
C62 C61 H61A 110.5 . . ?
C62 C61 H61B 110.5 . . ?
H61A C61 H61B 108.7 . . ?
H69A C69 H69B 108.4 . . ?
C68 C69 H69A 110.1 . . ?
C68 C69 H69B 110.1 . . ?
C68 C69 C70 108.0 . . ?
C70 C69 H69A 110.1 . . ?
C70 C69 H69B 110.1 . . ?
C69 C68 H68B 110.1 . . ?
C69 C68 H68A 110.1 . . ?
H68B C68 H68A 108.4 . . ?
O5 C68 C69 108.0 . . ?
O5 C68 H68B 110.1 . . ?
O5 C68 H68A 110.1 . . ?
C71 O5 C68 108.0 . . ?
O5 C71 H71A 110.1 . . ?
O5 C71 H71B 110.1 . . ?
H71A C71 H71B 108.4 . . ?
C70 C71 O5 108.0 . . ?
C70 C71 H71A 110.1 . . ?
C70 C71 H71B 110.1 . . ?
C69 C70 H70B 110.1 . . ?
C69 C70 H70A 110.1 . . ?
C71 C70 C69 108.0 . . ?
C71 C70 H70B 110.1 . . ?
C71 C70 H70A 110.1 . . ?
H70B C70 H70A 108.4 . . ?
C79 O4 C76 106.5(11) . . ?
H75A C75 H75B 108.0 . . ?
O3 C75 H75A 109.4 . . ?
O3 C75 H75B 109.4 . . ?
C74 C75 H75A 109.4 . . ?
C74 C75 H75B 109.4 . . ?
C74 C75 O3 111(2) . . ?
C75 O3 C72 72.8(19) . . ?
H78A C78 H78B 110.5 . . ?
C77 C78 H78A 113.1 . . ?
C77 C78 H78B 113.1 . . ?
C77 C78 C79 92.9(19) . . ?
C79 C78 H78A 113.1 . . ?
C79 C78 H78B 113.1 . . ?
O3 C72 H72A 108.6 . . ?
O3 C72 H72B 108.6 . . ?
H72A C72 H72B 107.6 . . ?
C73 C72 O3 115(2) . . ?
C73 C72 H72A 108.6 . . ?
C73 C72 H72B 108.6 . . ?
C72 C73 H73A 112.7 . . ?
C72 C73 H73B 112.7 . . ?
H73A C73 H73B 110.2 . . ?
C74 C73 C72 95(2) . . ?
C74 C73 H73A 112.7 . . ?
C74 C73 H73B 112.7 . . ?
C75 C74 C73 96(3) . . ?
C75 C74 H74A 112.5 . . ?
C75 C74 H74B 112.5 . . ?
C73 C74 H74A 112.5 . . ?
C73 C74 H74B 112.5 . . ?
H74A C74 H74B 110.0 . . ?
C78 C77 H77A 110.0 . . ?
C78 C77 H77B 110.0 . . ?
H77A C77 H77B 108.4 . . ?
C76 C77 C78 108.5(17) . . ?
C76 C77 H77A 110.0 . . ?
C76 C77 H77B 110.0 . . ?
O4 C76 H76A 112.5 . . ?
O4 C76 H76B 112.5 . . ?
C77 C76 O4 96.1(15) . . ?
C77 C76 H76A 112.5 . . ?
C77 C76 H76B 112.5 . . ?
H76A C76 H76B 110.1 . . ?
O4 C79 C78 107.4(14) . . ?
O4 C79 H79A 110.2 . . ?
O4 C79 H79B 110.2 . . ?
C78 C79 H79A 110.2 . . ?
C78 C79 H79B 110.2 . . ?
H79A C79 H79B 108.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound8
_database_code_depnum_ccdc_archive 'CCDC 1890887'
loop_
_audit_author_name
_audit_author_address
'Nina X. Gu'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_REFNR01_compound8           
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
centrosymmetric structure  
RESPONSE:  Despite repeated attempts, only a poorly diffracting sample could 
be prepared
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_THETM01_compound8           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 
RESPONSE:  Despite repeated attempts, only a poorly diffracting sample could 
be prepared
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT088_compound8           
;
PROBLEM: Poor Data / Parameter Ratio .................... 4.08
RESPONSE:  Despite repeated attempts, only a poorly diffracting sample could 
be prepared.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT411_compound8           
;
PROBLEM: Short Inter H...H Contact H52 ..H63 . 1.63
RESPONSE: Despite repeated attempts, only a poorly diffracting sample could 
be prepared. These hydrogen atoms are bound to carbon atoms with fairly 
large ellipsoids 
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT082_compound8           
;
PROBLEM: High R1 Value .................................. 0.18
RESPONSE: Despite repeated attempts, only a poorly diffracting sample could 
be prepared.  
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT084_compound8           
;
PROBLEM:  High wR2 Value (i.e. > 0.25) ................... 0.39 
RESPONSE: Despite repeated attempts, only a poorly diffracting sample could 
be prepared.  
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT250_compound8           
;
PROBLEM:  Large U3/U1 Ratio for Average U(i,j) Tensor .... 5.4
RESPONSE: Despite repeated attempts, only a poorly diffracting sample could 
be prepared.  
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT341_compound8           
;
PROBLEM:  Low Bond Precision on C-C Bonds ............... 0.06133 
RESPONSE: Despite repeated attempts, only a poorly diffracting sample could 
be prepared.  
;
# end Validation Reply Form


_audit_creation_date             2018-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C59 H60 Fe N3 P3 S3 Si V, C5 H5 N, 0.96(C4 H10 O)'
_chemical_formula_sum            'C67.82 H74.56 Fe N4 O0.95 P3 S3 Si V'
_chemical_formula_weight         1285.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
V V 0.0687 2.1097 '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                   15.535(4)
_cell_length_b                   19.966(5)
_cell_length_c                   19.830(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.207(11)
_cell_angle_gamma                90
_cell_volume                     6134(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5759
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.67
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.613
_exptl_absorpt_coefficient_mu    5.422
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1487 before and 0.0833 after correction. The Ratio of minimum to maximum transmission is 0.5881. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             2693
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_av_unetI/netI     0.1598
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9165
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        37.496
_diffrn_reflns_theta_max         37.496
_diffrn_reflns_theta_min         2.852
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1663
_reflns_number_total             3042
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.00019(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         3042
_refine_ls_number_restraints     1155
_refine_ls_R_factor_all          0.2620
_refine_ls_R_factor_gt           0.1821
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+659.7053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3402
_refine_ls_wR_factor_ref         0.3944
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(C6) = Uanis(C5)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(O1)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C67)=Sof(H67A)=Sof(H67B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C5(H5), C17(H17), C14(H14), C2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B), C67(H67A,H67B)
5.c Aromatic/amide H refined with riding coordinates:
 C52(H52), C47(H47), C56(H56), C40(H40), C57(H57), C22(H22), C27(H27),
 C34(H34), C50(H50), C55(H55), C31(H31), C23(H23), C10(H10), C58(H58), C11(H11),
  C9(H9), C51(H51), C32(H32), C44(H44), C29(H29), C35(H35), C45(H45), C59(H59),
 C8(H8), C39(H39), C28(H28), C43(H43), C33(H33), C46(H46), C62(H62), C60(H60),
 C64(H64), C63(H63), C61(H61), C20(H20), C38(H38), C21(H21)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C6(H6A,H6B,H6C),
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C65(H65A,H65B,
 H65C), C1(H1A,H1B,H1C), C68(H68A,H68B,H68C)
;
_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
Fe1 Fe 0.2997(5) 0.1003(4) 0.0896(3) 0.045(2) Uani 1 1 d . U . . .
V1 V 0.1488(5) 0.2491(4) 0.1670(4) 0.041(2) Uani 1 1 d . U . . .
S1 S 0.2026(8) 0.1806(6) 0.0912(5) 0.041(3) Uani 1 1 d . U . . .
P3 P 0.0829(8) 0.2982(6) 0.0699(6) 0.042(3) Uani 1 1 d . U . . .
Si1 Si 0.2637(9) 0.0915(7) -0.0205(6) 0.044(3) Uani 1 1 d . U . . .
S3 S 0.0113(8) 0.2365(6) 0.1948(5) 0.045(3) Uani 1 1 d . U . . .
S2 S 0.2087(8) 0.3515(6) 0.1844(5) 0.045(3) Uani 1 1 d . U . . .
P2 P 0.2188(8) 0.0092(7) 0.0933(6) 0.044(3) Uani 1 1 d . U . . .
P1 P 0.4096(8) 0.1568(7) 0.0565(6) 0.050(3) Uani 1 1 d . U . . .
C41 C 0.133(3) 0.375(2) 0.060(2) 0.041(4) Uani 1 1 d . U . . .
C26 C 0.179(3) 0.155(2) -0.044(2) 0.040(4) Uani 1 1 d . U . . .
C42 C 0.196(3) 0.398(2) 0.112(2) 0.040(6) Uani 1 1 d . U . . .
C12 C 0.355(3) 0.122(2) -0.070(2) 0.047(5) Uani 1 1 d . U . . .
C52 C -0.084(3) 0.342(2) 0.030(2) 0.046(7) Uani 1 1 d . U . . .
H52 H -0.0629 0.3590 -0.0105 0.055 Uiso 1 1 calc R . . . .
N3 N 0.199(2) 0.2038(18) 0.2537(16) 0.044(5) Uani 1 1 d . U . . .
C47 C -0.252(3) 0.237(2) 0.218(2) 0.052(8) Uani 1 1 d . U . . .
H47 H -0.2816 0.2235 0.1769 0.062 Uiso 1 1 calc R . . . .
C49 C -0.144(3) 0.293(2) 0.156(2) 0.046(6) Uani 1 1 d . U . . .
C56 C 0.192(3) 0.112(2) 0.334(2) 0.044(8) Uani 1 1 d . U . . .
H56 H 0.1686 0.0697 0.3452 0.053 Uiso 1 1 calc R . . . .
C36 C 0.300(3) 0.479(2) 0.154(2) 0.049(6) Uani 1 1 d . U . . .
C40 C 0.121(3) 0.412(2) 0.003(2) 0.037(7) Uani 1 1 d . U . . .
H40 H 0.0822 0.3968 -0.0333 0.044 Uiso 1 1 calc R . . . .
C4 C 0.428(3) 0.260(2) 0.1507(18) 0.042(8) Uani 1 1 d . U . . .
H4A H 0.3747 0.2426 0.1679 0.062 Uiso 1 1 calc GR . . . .
H4B H 0.4327 0.3080 0.1599 0.062 Uiso 1 1 calc GR . . . .
H4C H 0.4777 0.2366 0.1731 0.062 Uiso 1 1 calc GR . . . .
C57 C 0.253(3) 0.145(2) 0.376(2) 0.045(8) Uani 1 1 d . U . . .
H57 H 0.2704 0.1260 0.4184 0.054 Uiso 1 1 calc R . . . .
C22 C 0.193(3) -0.089(2) -0.113(2) 0.038(7) Uani 1 1 d . U . . .
H22 H 0.1842 -0.1092 -0.1562 0.046 Uiso 1 1 calc R . . . .
C25 C 0.157(3) 0.199(2) 0.004(2) 0.040(6) Uani 1 1 d . U . . .
C5 C 0.426(3) 0.248(2) 0.076(2) 0.045(5) Uani 1 1 d . U . . .
H5 H 0.4828 0.2621 0.0605 0.054 Uiso 1 1 calc R . . . .
C27 C 0.137(3) 0.168(2) -0.110(2) 0.040(7) Uani 1 1 d . U . . .
H27 H 0.1514 0.1423 -0.1477 0.049 Uiso 1 1 calc R . . . .
C34 C 0.345(3) 0.546(2) 0.250(2) 0.056(8) Uani 1 1 d . U . . .
H34 H 0.3323 0.5771 0.2841 0.067 Uiso 1 1 calc R . . . .
C50 C -0.201(3) 0.324(2) 0.108(2) 0.045(7) Uani 1 1 d . U . . .
H50 H -0.2599 0.3293 0.1174 0.054 Uiso 1 1 calc R . . . .
C55 C 0.169(3) 0.146(2) 0.276(2) 0.041(7) Uani 1 1 d . U . . .
H55 H 0.1251 0.1249 0.2473 0.049 Uiso 1 1 calc R . . . .
C31 C 0.386(3) 0.456(2) 0.156(2) 0.060(8) Uani 1 1 d . U . . .
H31 H 0.4009 0.4245 0.1231 0.071 Uiso 1 1 calc R . . . .
C37 C 0.238(3) 0.456(2) 0.099(2) 0.046(6) Uani 1 1 d . U . . .
C17 C 0.101(3) 0.012(2) 0.110(2) 0.046(5) Uani 1 1 d . U . . .
H17 H 0.0969 0.0353 0.1548 0.056 Uiso 1 1 calc R . . . .
C30 C 0.096(3) 0.247(2) -0.004(2) 0.041(4) Uani 1 1 d . U . . .
C7 C 0.424(3) 0.153(2) -0.036(2) 0.048(5) Uani 1 1 d . U . . .
C23 C 0.216(3) -0.022(2) -0.108(2) 0.041(6) Uani 1 1 d . U . . .
H23 H 0.2263 0.0043 -0.1469 0.050 Uiso 1 1 calc R . . . .
C10 C 0.423(3) 0.149(2) -0.171(2) 0.047(7) Uani 1 1 d . U . . .
H10 H 0.4257 0.1472 -0.2184 0.056 Uiso 1 1 calc R . . . .
C3 C 0.529(3) 0.056(2) 0.069(2) 0.048(8) Uani 1 1 d . U . . .
H3A H 0.4730 0.0322 0.0649 0.072 Uiso 1 1 calc GR . . . .
H3B H 0.5689 0.0317 0.1004 0.072 Uiso 1 1 calc GR . . . .
H3C H 0.5520 0.0575 0.0242 0.072 Uiso 1 1 calc GR . . . .
C13 C 0.349(3) -0.073(2) 0.147(2) 0.046(8) Uani 1 1 d . U . . .
H13A H 0.3591 -0.0845 0.1003 0.069 Uiso 1 1 calc GR . . . .
H13B H 0.3647 -0.1116 0.1765 0.069 Uiso 1 1 calc GR . . . .
H13C H 0.3851 -0.0346 0.1616 0.069 Uiso 1 1 calc GR . . . .
C58 C 0.288(3) 0.203(2) 0.357(2) 0.044(8) Uani 1 1 d . U . . .
H58 H 0.3315 0.2254 0.3847 0.053 Uiso 1 1 calc R . . . .
C6 C 0.356(3) 0.289(2) 0.0391(19) 0.045(5) Uani 1 1 d . U . . .
H6A H 0.3486 0.2748 -0.0081 0.067 Uiso 1 1 calc GR . . . .
H6B H 0.3725 0.3369 0.0408 0.067 Uiso 1 1 calc GR . . . .
H6C H 0.3016 0.2836 0.0605 0.067 Uiso 1 1 calc GR . . . .
C11 C 0.360(3) 0.116(2) -0.143(2) 0.049(7) Uani 1 1 d . U . . .
H11 H 0.3195 0.0891 -0.1691 0.058 Uiso 1 1 calc R . . . .
C54 C -0.061(3) 0.283(2) 0.138(2) 0.043(6) Uani 1 1 d . U . . .
C18 C 0.053(3) 0.056(2) 0.057(2) 0.051(9) Uani 1 1 d . U . . .
H18A H 0.0747 0.1018 0.0615 0.076 Uiso 1 1 calc GR . . . .
H18B H -0.0087 0.0551 0.0641 0.076 Uiso 1 1 calc GR . . . .
H18C H 0.0626 0.0384 0.0123 0.076 Uiso 1 1 calc GR . . . .
C16 C 0.058(3) -0.056(2) 0.116(2) 0.050(8) Uani 1 1 d . U . . .
H16A H 0.0713 -0.0836 0.0768 0.076 Uiso 1 1 calc GR . . . .
H16B H -0.0044 -0.0504 0.1161 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.0805 -0.0780 0.1575 0.076 Uiso 1 1 calc GR . . . .
C9 C 0.480(3) 0.185(2) -0.134(2) 0.044(7) Uani 1 1 d . U . . .
H9 H 0.5223 0.2087 -0.1567 0.053 Uiso 1 1 calc R . . . .
C51 C -0.175(3) 0.346(2) 0.047(2) 0.046(7) Uani 1 1 d . U . . .
H51 H -0.2169 0.3646 0.0154 0.056 Uiso 1 1 calc R . . . .
C32 C 0.448(3) 0.477(2) 0.203(2) 0.061(8) Uani 1 1 d . U . . .
H32 H 0.5050 0.4607 0.2029 0.073 Uiso 1 1 calc R . . . .
C44 C -0.160(3) 0.275(2) 0.342(2) 0.054(8) Uani 1 1 d . U . . .
H44 H -0.1306 0.2893 0.3829 0.064 Uiso 1 1 calc R . . . .
C48 C -0.181(3) 0.273(2) 0.221(2) 0.049(6) Uani 1 1 d . U . . .
C29 C 0.056(3) 0.258(2) -0.067(2) 0.042(7) Uani 1 1 d . U . . .
H29 H 0.0144 0.2927 -0.0748 0.050 Uiso 1 1 calc R . . . .
C15 C 0.241(3) -0.039(2) 0.2283(19) 0.050(9) Uani 1 1 d . U . . .
H15A H 0.2642 0.0054 0.2391 0.075 Uiso 1 1 calc GR . . . .
H15B H 0.2720 -0.0726 0.2571 0.075 Uiso 1 1 calc GR . . . .
H15C H 0.1795 -0.0404 0.2363 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.281(3) 0.525(2) 0.202(2) 0.054(8) Uani 1 1 d . U . . .
H35 H 0.2245 0.5429 0.2026 0.065 Uiso 1 1 calc R . . . .
C14 C 0.253(3) -0.056(2) 0.152(2) 0.047(5) Uani 1 1 d . U . . .
H14 H 0.2178 -0.0966 0.1403 0.056 Uiso 1 1 calc R . . . .
C24 C 0.222(3) 0.006(2) -0.043(2) 0.043(5) Uani 1 1 d . U . . .
C45 C -0.233(3) 0.241(2) 0.341(2) 0.053(8) Uani 1 1 d . U . . .
H45 H -0.2544 0.2298 0.3829 0.063 Uiso 1 1 calc R . . . .
C59 C 0.257(3) 0.229(2) 0.295(2) 0.046(7) Uani 1 1 d . U . . .
H59 H 0.2822 0.2701 0.2817 0.055 Uiso 1 1 calc R . . . .
C8 C 0.481(3) 0.189(2) -0.064(2) 0.044(7) Uani 1 1 d . U . . .
H8 H 0.5216 0.2158 -0.0386 0.053 Uiso 1 1 calc R . . . .
C39 C 0.163(3) 0.472(2) -0.003(2) 0.045(7) Uani 1 1 d . U . . .
H39 H 0.1482 0.4997 -0.0412 0.054 Uiso 1 1 calc R . . . .
C28 C 0.078(3) 0.217(2) -0.117(2) 0.041(7) Uani 1 1 d . U . . .
H28 H 0.0493 0.2236 -0.1605 0.049 Uiso 1 1 calc R . . . .
C53 C -0.036(3) 0.311(2) 0.077(2) 0.044(5) Uani 1 1 d . U . . .
C43 C -0.131(3) 0.290(2) 0.281(2) 0.051(8) Uani 1 1 d . U . . .
H43 H -0.0767 0.3113 0.2788 0.061 Uiso 1 1 calc R . . . .
C33 C 0.426(3) 0.521(2) 0.250(2) 0.056(8) Uani 1 1 d . U . . .
H33 H 0.4689 0.5346 0.2833 0.067 Uiso 1 1 calc R . . . .
C2 C 0.516(3) 0.126(2) 0.094(2) 0.054(5) Uani 1 1 d . U . . .
H2 H 0.5094 0.1214 0.1436 0.065 Uiso 1 1 calc R . . . .
C46 C -0.279(3) 0.220(2) 0.282(2) 0.055(8) Uani 1 1 d . U . . .
H46 H -0.3301 0.1945 0.2848 0.066 Uiso 1 1 calc R . . . .
C62 C -0.045(3) 0.107(3) 0.313(2) 0.065(9) Uani 1 1 d . U . . .
H62 H -0.0501 0.1535 0.3063 0.078 Uiso 1 1 calc R . . . .
C60 C -0.027(3) -0.004(3) 0.271(2) 0.071(9) Uani 1 1 d . U . . .
H60 H -0.0278 -0.0347 0.2337 0.085 Uiso 1 1 calc R . . . .
C64 C -0.027(3) 0.021(3) 0.381(3) 0.070(9) Uani 1 1 d . U . . .
H64 H -0.0232 0.0041 0.4255 0.084 Uiso 1 1 calc R . . . .
C63 C -0.043(3) 0.084(3) 0.376(2) 0.063(9) Uani 1 1 d . U . . .
H63 H -0.0522 0.1114 0.4141 0.075 Uiso 1 1 calc R . . . .
C61 C -0.042(3) 0.067(3) 0.259(2) 0.066(9) Uani 1 1 d . U . . .
H61 H -0.0485 0.0846 0.2142 0.079 Uiso 1 1 calc R . . . .
N4 N -0.014(3) -0.027(2) 0.3326(19) 0.074(9) Uani 1 1 d . U . . .
C20 C 0.193(3) -0.100(2) 0.004(2) 0.040(6) Uani 1 1 d . U . . .
H20 H 0.1868 -0.1287 0.0414 0.047 Uiso 1 1 calc R . . . .
C38 C 0.230(3) 0.494(2) 0.046(2) 0.050(7) Uani 1 1 d . U . . .
H38 H 0.2648 0.5329 0.0409 0.059 Uiso 1 1 calc R . . . .
N1 N 0.347(2) 0.1043(18) 0.1790(19) 0.045(5) Uani 1 1 d . U . . .
C19 C 0.212(3) -0.032(2) 0.014(2) 0.043(4) Uani 1 1 d . U . . .
C21 C 0.184(3) -0.126(2) -0.058(2) 0.039(7) Uani 1 1 d . U . . .
H21 H 0.1702 -0.1719 -0.0627 0.046 Uiso 1 1 calc R . . . .
N2 N 0.365(2) 0.1033(18) 0.2273(18) 0.040(10) Uani 1 1 d . U . . .
O1 O 0.609(3) 0.410(3) 0.008(2) 0.138(16) Uani 0.96(4) 1 d . U P . .
C65 C 0.577(4) 0.360(4) -0.094(3) 0.13(2) Uani 0.96(4) 1 d . U P . .
H65A H 0.5446 0.3210 -0.1130 0.199 Uiso 0.96(4) 1 calc GR . P . .
H65B H 0.6366 0.3458 -0.0808 0.199 Uiso 0.96(4) 1 calc GR . P . .
H65C H 0.5780 0.3948 -0.1287 0.199 Uiso 0.96(4) 1 calc GR . P . .
C66 C 0.538(5) 0.384(4) -0.038(3) 0.138(17) Uani 0.96(4) 1 d . U P . .
H66A H 0.5072 0.3478 -0.0158 0.165 Uiso 0.96(4) 1 calc R . P . .
H66B H 0.4967 0.4201 -0.0513 0.165 Uiso 0.96(4) 1 calc R . P . .
C1 C 0.590(3) 0.169(2) 0.088(2) 0.065(9) Uani 1 1 d . U . . .
H1A H 0.6074 0.1678 0.0409 0.098 Uiso 1 1 calc GR . . . .
H1B H 0.6387 0.1539 0.1183 0.098 Uiso 1 1 calc GR . . . .
H1C H 0.5754 0.2154 0.0990 0.098 Uiso 1 1 calc GR . . . .
C68 C 0.639(5) 0.478(4) 0.100(3) 0.14(2) Uani 0.96(4) 1 d . U P . .
H68A H 0.6947 0.4561 0.1095 0.214 Uiso 0.96(4) 1 calc GR . P . .
H68B H 0.6120 0.4867 0.1420 0.214 Uiso 0.96(4) 1 calc GR . P . .
H68C H 0.6470 0.5203 0.0760 0.214 Uiso 0.96(4) 1 calc GR . P . .
C67 C 0.588(5) 0.438(4) 0.061(4) 0.145(17) Uani 0.96(4) 1 d . U P . .
H67A H 0.5691 0.4018 0.0904 0.174 Uiso 0.96(4) 1 calc R . P . .
H67B H 0.5353 0.4646 0.0473 0.174 Uiso 0.96(4) 1 calc R . P . .


_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
Fe1 S1 2.204(14) . ?
Fe1 Si1 2.220(13) . ?
Fe1 P2 2.215(15) . ?
Fe1 P1 2.187(16) . ?
Fe1 N1 1.87(4) . ?
V1 S1 2.238(14) . ?
V1 P3 2.330(13) . ?
V1 S3 2.258(15) . ?
V1 S2 2.262(14) . ?
V1 N3 2.04(3) . ?
S1 C25 1.86(4) . ?
P3 C41 1.74(5) . ?
P3 C30 1.81(4) . ?
P3 C53 1.88(5) . ?
Si1 C26 1.87(5) . ?
Si1 C12 1.88(5) . ?
Si1 C24 1.87(5) . ?
S3 C54 1.79(5) . ?
S2 C42 1.70(4) . ?
P2 C17 1.89(5) . ?
P2 C14 1.80(4) . ?
P2 C19 1.77(4) . ?
P1 C5 1.88(5) . ?
P1 C7 1.87(4) . ?
P1 C2 1.86(5) . ?
C41 C42 1.44(5) . ?
C41 C40 1.36(5) . ?
C26 C25 1.35(5) . ?
C26 C27 1.43(5) . ?
C42 C37 1.36(5) . ?
C12 C7 1.37(5) . ?
C12 C11 1.46(5) . ?
C52 C51 1.49(5) . ?
C52 C53 1.31(5) . ?
N3 C55 1.34(5) . ?
N3 C59 1.28(4) . ?
C47 C48 1.31(5) . ?
C47 C46 1.40(5) . ?
C49 C50 1.39(5) . ?
C49 C54 1.38(5) . ?
C49 C48 1.49(6) . ?
C56 C57 1.37(5) . ?
C56 C55 1.36(5) . ?
C36 C31 1.41(6) . ?
C36 C37 1.47(6) . ?
C36 C35 1.37(6) . ?
C40 C39 1.37(5) . ?
C4 C5 1.49(5) . ?
C57 C58 1.35(5) . ?
C22 C23 1.39(5) . ?
C22 C21 1.34(5) . ?
C25 C30 1.34(5) . ?
C5 C6 1.51(5) . ?
C27 C28 1.35(5) . ?
C34 C35 1.39(5) . ?
C34 C33 1.35(6) . ?
C50 C51 1.37(5) . ?
C31 C32 1.35(5) . ?
C37 C38 1.30(5) . ?
C17 C18 1.51(5) . ?
C17 C16 1.53(5) . ?
C30 C29 1.38(5) . ?
C7 C8 1.30(5) . ?
C23 C24 1.41(5) . ?
C10 C11 1.34(5) . ?
C10 C9 1.31(5) . ?
C3 C2 1.50(5) . ?
C13 C14 1.56(5) . ?
C58 C59 1.38(5) . ?
C54 C53 1.41(5) . ?
C9 C8 1.39(5) . ?
C32 C33 1.33(6) . ?
C44 C45 1.31(5) . ?
C44 C43 1.35(5) . ?
C48 C43 1.42(5) . ?
C29 C28 1.35(5) . ?
C15 C14 1.56(5) . ?
C24 C19 1.37(5) . ?
C45 C46 1.39(5) . ?
C39 C38 1.45(5) . ?
C2 C1 1.46(6) . ?
C62 C63 1.32(6) . ?
C62 C61 1.34(6) . ?
C60 C61 1.46(6) . ?
C60 N4 1.31(5) . ?
C64 C63 1.28(6) . ?
C64 N4 1.37(6) . ?
C20 C19 1.42(5) . ?
C20 C21 1.31(5) . ?
N1 N2 0.98(3) . ?
O1 C66 1.47(7) . ?
O1 C67 1.25(6) . ?
C65 C66 1.40(7) . ?
C68 C67 1.33(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
S1 Fe1 Si1 87.0(5) . . ?
S1 Fe1 P2 101.9(5) . . ?
P2 Fe1 Si1 82.3(5) . . ?
P1 Fe1 S1 100.3(6) . . ?
P1 Fe1 Si1 83.8(5) . . ?
P1 Fe1 P2 153.0(6) . . ?
N1 Fe1 S1 100.3(12) . . ?
N1 Fe1 Si1 171.1(12) . . ?
N1 Fe1 P2 100.9(12) . . ?
N1 Fe1 P1 89.9(12) . . ?
S1 V1 P3 82.3(5) . . ?
S1 V1 S3 120.1(5) . . ?
S1 V1 S2 119.0(6) . . ?
S3 V1 P3 83.2(5) . . ?
S3 V1 S2 116.7(6) . . ?
S2 V1 P3 84.0(5) . . ?
N3 V1 S1 99.0(11) . . ?
N3 V1 P3 176.3(12) . . ?
N3 V1 S3 93.1(11) . . ?
N3 V1 S2 98.3(11) . . ?
Fe1 S1 V1 138.1(6) . . ?
C25 S1 Fe1 110.3(16) . . ?
C25 S1 V1 111.6(16) . . ?
C41 P3 V1 106.8(15) . . ?
C41 P3 C30 110(2) . . ?
C41 P3 C53 109(2) . . ?
C30 P3 V1 111.1(16) . . ?
C30 P3 C53 108(2) . . ?
C53 P3 V1 111.6(14) . . ?
C26 Si1 Fe1 108.3(14) . . ?
C26 Si1 C12 101(2) . . ?
C12 Si1 Fe1 109.9(14) . . ?
C24 Si1 Fe1 111.1(15) . . ?
C24 Si1 C26 110(2) . . ?
C24 Si1 C12 116(2) . . ?
C54 S3 V1 110.7(16) . . ?
C42 S2 V1 110.1(16) . . ?
C17 P2 Fe1 122.6(15) . . ?
C14 P2 Fe1 118.2(16) . . ?
C14 P2 C17 99(2) . . ?
C19 P2 Fe1 110.2(17) . . ?
C19 P2 C17 101(2) . . ?
C19 P2 C14 104(2) . . ?
C5 P1 Fe1 122.3(16) . . ?
C7 P1 Fe1 115.1(17) . . ?
C7 P1 C5 103(2) . . ?
C2 P1 Fe1 113.3(16) . . ?
C2 P1 C5 98(2) . . ?
C2 P1 C7 102(2) . . ?
C42 C41 P3 119(3) . . ?
C40 C41 P3 122(3) . . ?
C40 C41 C42 118(4) . . ?
C25 C26 Si1 118(3) . . ?
C25 C26 C27 114(4) . . ?
C27 C26 Si1 127(3) . . ?
C41 C42 S2 117(3) . . ?
C37 C42 S2 127(4) . . ?
C37 C42 C41 116(4) . . ?
C7 C12 Si1 119(3) . . ?
C7 C12 C11 115(4) . . ?
C11 C12 Si1 126(3) . . ?
C53 C52 C51 111(4) . . ?
C55 N3 V1 123(3) . . ?
C59 N3 V1 125(3) . . ?
C59 N3 C55 112(4) . . ?
C48 C47 C46 114(5) . . ?
C50 C49 C48 116(4) . . ?
C54 C49 C50 116(4) . . ?
C54 C49 C48 127(4) . . ?
C55 C56 C57 114(4) . . ?
C31 C36 C37 119(5) . . ?
C35 C36 C31 117(5) . . ?
C35 C36 C37 125(5) . . ?
C41 C40 C39 120(4) . . ?
C58 C57 C56 122(4) . . ?
C21 C22 C23 121(4) . . ?
C26 C25 S1 116(3) . . ?
C30 C25 S1 118(4) . . ?
C30 C25 C26 126(4) . . ?
C4 C5 P1 111(3) . . ?
C4 C5 C6 111(4) . . ?
C6 C5 P1 110(3) . . ?
C28 C27 C26 119(4) . . ?
C33 C34 C35 120(5) . . ?
C51 C50 C49 122(5) . . ?
N3 C55 C56 129(4) . . ?
C32 C31 C36 123(5) . . ?
C42 C37 C36 115(4) . . ?
C38 C37 C42 130(5) . . ?
C38 C37 C36 115(4) . . ?
C18 C17 P2 109(3) . . ?
C18 C17 C16 112(4) . . ?
C16 C17 P2 114(3) . . ?
C25 C30 P3 115(3) . . ?
C25 C30 C29 119(4) . . ?
C29 C30 P3 125(4) . . ?
C12 C7 P1 111(4) . . ?
C8 C7 P1 122(4) . . ?
C8 C7 C12 125(4) . . ?
C22 C23 C24 116(4) . . ?
C9 C10 C11 122(5) . . ?
C57 C58 C59 116(4) . . ?
C10 C11 C12 118(4) . . ?
C49 C54 S3 118(3) . . ?
C49 C54 C53 119(4) . . ?
C53 C54 S3 123(4) . . ?
C10 C9 C8 123(5) . . ?
C50 C51 C52 122(4) . . ?
C33 C32 C31 119(5) . . ?
C45 C44 C43 116(5) . . ?
C47 C48 C49 119(4) . . ?
C47 C48 C43 125(5) . . ?
C43 C48 C49 116(4) . . ?
C28 C29 C30 117(4) . . ?
C36 C35 C34 120(5) . . ?
C13 C14 P2 111(3) . . ?
C13 C14 C15 107(3) . . ?
C15 C14 P2 115(3) . . ?
C23 C24 Si1 125(4) . . ?
C19 C24 Si1 112(3) . . ?
C19 C24 C23 123(4) . . ?
C44 C45 C46 124(5) . . ?
N3 C59 C58 127(4) . . ?
C7 C8 C9 116(4) . . ?
C40 C39 C38 122(4) . . ?
C29 C28 C27 125(4) . . ?
C52 C53 P3 121(4) . . ?
C52 C53 C54 129(5) . . ?
C54 C53 P3 110(3) . . ?
C44 C43 C48 120(5) . . ?
C32 C33 C34 122(5) . . ?
C3 C2 P1 108(3) . . ?
C1 C2 P1 117(3) . . ?
C1 C2 C3 113(4) . . ?
C45 C46 C47 121(5) . . ?
C63 C62 C61 124(6) . . ?
N4 C60 C61 120(5) . . ?
C63 C64 N4 132(6) . . ?
C64 C63 C62 113(6) . . ?
C62 C61 C60 117(5) . . ?
C60 N4 C64 113(5) . . ?
C21 C20 C19 121(4) . . ?
C37 C38 C39 113(4) . . ?
N2 N1 Fe1 172(4) . . ?
C24 C19 P2 118(4) . . ?
C24 C19 C20 116(4) . . ?
C20 C19 P2 125(4) . . ?
C20 C21 C22 122(5) . . ?
C67 O1 C66 117(7) . . ?
C65 C66 O1 106(6) . . ?
O1 C67 C68 125(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound11
_database_code_depnum_ccdc_archive 'CCDC 1890889'
loop_
_audit_author_name
_audit_author_address
'Nina X. Gu'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT094_compound11          
;
PROBLEM:  Ratio of Maximum / Minimum Residual Density .... 4.58
RESPONSE: The largest Q peak is located away from the molecule of interest 
and is likely due to disordered solvent   
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT332_compound11          
;
PROBLEM:  Large Phenyl C-C Range 
RESPONSE: These phenyl carbons are disordered and have fairly large ellipsoids  
;
# end Validation Reply Form



_audit_creation_date             2018-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H29 N P S3 V'
_chemical_formula_sum            'C41 H29 N P S3 V'
_chemical_formula_weight         713.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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                   23.1043(11)
_cell_length_b                   17.8047(9)
_cell_length_c                   16.7185(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.257(3)
_cell_angle_gamma                90
_cell_volume                     6848.5(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.912
_cell_measurement_theta_min      3.136
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.478
_exptl_absorpt_coefficient_mu    4.809
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.5675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0990 before and 0.0792 after correction. The Ratio of minimum to maximum transmission is 0.7525. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42384
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.605
_diffrn_reflns_theta_min         3.138
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5007
_reflns_number_total             6995
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.789
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6995
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+21.6430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1479
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C38, C39, C40, C41, C42, C43, C36, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18, C19, C20, C21, C22, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C24, C25, C26, C27, C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C36 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C37:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Sof(H38A)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=1-FVAR(1)
 Sof(H38)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=FVAR(1)
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C29)=Sof(C24)=Sof(H24)=Sof(C27)=
 Sof(H27)=Sof(C28)=Sof(H28)=1-FVAR(2)
 Sof(C23)=Sof(C22)=Sof(H22)=Sof(C18)=Sof(H18)=Sof(C21)=Sof(H21)=Sof(C19)=
 Sof(H19)=Sof(C20)=Sof(H20)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C1(H1), C47(H47), C31(H31), C22(H22), C13(H13), C10(H10), C14(H14),
 C6(H6), C18(H18), C2(H2), C33(H33), C7(H7), C46(H46), C3(H3), C45(H45),
 C32(H32), C9(H9), C21(H21), C5(H5), C4(H4), C19(H19), C20(H20), C8(H8),
 C38(H38), C38(H38A), C39(H39), C40(H40), C42(H42), C43(H43), C36(H36),
 C37(H37), C25(H25), C26(H26), C24(H24), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.66589(3) 0.54608(3) 0.63418(4) 0.03044(17) Uani 1 1 d . . . . .
S1 S 0.74981(4) 0.57683(5) 0.57753(6) 0.0317(2) Uani 1 1 d . . . . .
S2 S 0.63491(4) 0.42384(5) 0.63901(6) 0.0323(2) Uani 1 1 d . . . . .
P1 P 0.73023(4) 0.50884(5) 0.74454(6) 0.0306(2) Uani 1 1 d . . . . .
S3 S 0.63615(5) 0.63249(6) 0.72379(7) 0.0489(3) Uani 1 1 d . . . . .
N1 N 0.60530(13) 0.56810(18) 0.5317(2) 0.0391(8) Uani 1 1 d . . . . .
C17 C 0.81004(15) 0.56287(19) 0.6493(2) 0.0287(8) Uani 1 1 d . . . . .
C35 C 0.67915(15) 0.3730(2) 0.7129(2) 0.0292(8) Uani 1 1 d . . . . .
C23 C 0.6224(8) 0.2562(17) 0.6719(19) 0.028(4) Uani 0.63(5) 1 d . U P A 1
C30 C 0.67147(16) 0.2955(2) 0.7195(2) 0.0333(8) Uani 1 1 d . . . . .
C11 C 0.87607(16) 0.6180(2) 0.5512(2) 0.0383(9) Uani 1 1 d . . . . .
C12 C 0.86626(16) 0.5840(2) 0.6300(2) 0.0342(8) Uani 1 1 d . . . . .
C34 C 0.72364(16) 0.4087(2) 0.7625(2) 0.0339(8) Uani 1 1 d . . . . .
C16 C 0.80412(16) 0.5322(2) 0.7256(2) 0.0315(8) Uani 1 1 d . . . . .
C15 C 0.85207(19) 0.5253(2) 0.7816(3) 0.0444(10) Uani 1 1 d . . . . .
H15 H 0.8472 0.5058 0.8335 0.053 Uiso 1 1 calc R . . . .
C48 C 0.7170(2) 0.5618(2) 0.8332(3) 0.0430(10) Uani 1 1 d . . . . .
C1 C 0.55180(17) 0.5961(3) 0.5372(3) 0.0498(11) Uani 1 1 d . . . . .
H1 H 0.5417 0.6128 0.5881 0.060 Uiso 1 1 calc R . . . .
C47 C 0.7466(2) 0.5515(3) 0.9091(3) 0.0534(13) Uani 1 1 d . . . . .
H47 H 0.7731 0.5110 0.9186 0.064 Uiso 1 1 calc R . . . .
C49 C 0.6768(2) 0.6207(2) 0.8188(3) 0.0468(11) Uani 1 1 d . . . . .
C31 C 0.70844(18) 0.2552(2) 0.7743(3) 0.0458(10) Uani 1 1 d . . . . .
H31 H 0.7042 0.2023 0.7776 0.055 Uiso 1 1 calc R . . . .
C22 C 0.6375(8) 0.2058(13) 0.6161(14) 0.044(4) Uani 0.63(5) 1 d . U P A 1
H22 H 0.6773 0.1963 0.6099 0.053 Uiso 0.63(5) 1 calc R . P A 1
C13 C 0.91322(17) 0.5754(2) 0.6876(3) 0.0421(10) Uani 1 1 d . . . . .
H13 H 0.9508 0.5900 0.6748 0.050 Uiso 1 1 calc R . . . .
C10 C 0.90225(18) 0.5782(3) 0.4938(3) 0.0513(11) Uani 1 1 d . . . . .
H10 H 0.9134 0.5274 0.5033 0.062 Uiso 1 1 calc R . . . .
C14 C 0.90672(19) 0.5464(3) 0.7627(3) 0.0486(11) Uani 1 1 d . . . . .
H14 H 0.9394 0.5410 0.8010 0.058 Uiso 1 1 calc R . . . .
C6 C 0.86008(18) 0.6926(3) 0.5347(3) 0.0500(11) Uani 1 1 d . . . . .
H6 H 0.8420 0.7209 0.5738 0.060 Uiso 1 1 calc R . . . .
C18 C 0.5647(8) 0.2657(10) 0.6855(11) 0.040(3) Uani 0.63(5) 1 d . U P A 1
H18 H 0.5544 0.2995 0.7258 0.048 Uiso 0.63(5) 1 calc R . P A 1
C2 C 0.51112(18) 0.6013(3) 0.4723(3) 0.0564(13) Uani 1 1 d . . . . .
H2 H 0.4737 0.6214 0.4785 0.068 Uiso 1 1 calc R . . . .
C33 C 0.7588(2) 0.3671(2) 0.8182(3) 0.0505(11) Uani 1 1 d . . . . .
H33 H 0.7881 0.3915 0.8524 0.061 Uiso 1 1 calc R . . . .
C44 C 0.6693(2) 0.6720(2) 0.8818(3) 0.0586(15) Uani 1 1 d . . . . .
C7 C 0.8701(2) 0.7258(3) 0.4627(3) 0.0650(15) Uani 1 1 d . . . . .
H7 H 0.8591 0.7766 0.4525 0.078 Uiso 1 1 calc R . . . .
C46 C 0.7367(3) 0.6017(3) 0.9707(3) 0.0691(17) Uani 1 1 d . . . . .
H46 H 0.7558 0.5946 1.0229 0.083 Uiso 1 1 calc R . . . .
C3 C 0.5248(2) 0.5773(3) 0.3979(3) 0.0585(13) Uani 1 1 d . . . . .
H3 H 0.4972 0.5804 0.3523 0.070 Uiso 1 1 calc R . . . .
C45 C 0.6995(3) 0.6609(3) 0.9563(3) 0.0692(17) Uani 1 1 d . . . . .
H45 H 0.6943 0.6953 0.9984 0.083 Uiso 1 1 calc R . . . .
C32 C 0.7510(2) 0.2905(3) 0.8239(3) 0.0609(14) Uani 1 1 d . . . . .
H32 H 0.7749 0.2621 0.8620 0.073 Uiso 1 1 calc R . . . .
C9 C 0.9124(2) 0.6137(4) 0.4203(3) 0.0655(15) Uani 1 1 d . . . . .
H9 H 0.9309 0.5868 0.3808 0.079 Uiso 1 1 calc R . . . .
C21 C 0.5933(10) 0.1673(12) 0.5671(12) 0.055(4) Uani 0.63(5) 1 d . U P A 1
H21 H 0.6030 0.1344 0.5257 0.066 Uiso 0.63(5) 1 calc R . P A 1
C5 C 0.6178(2) 0.5452(3) 0.4594(3) 0.0604(14) Uani 1 1 d . . . . .
H5 H 0.6554 0.5252 0.4544 0.072 Uiso 1 1 calc R . . . .
C4 C 0.5793(2) 0.5489(4) 0.3915(3) 0.0700(16) Uani 1 1 d . . . . .
H4 H 0.5903 0.5320 0.3412 0.084 Uiso 1 1 calc R . . . .
C19 C 0.5235(5) 0.2269(8) 0.6414(13) 0.046(3) Uani 0.63(5) 1 d . U P A 1
H19 H 0.4840 0.2327 0.6519 0.055 Uiso 0.63(5) 1 calc R . P A 1
C20 C 0.5371(7) 0.1790(10) 0.5813(10) 0.049(3) Uani 0.63(5) 1 d . U P A 1
H20 H 0.5069 0.1538 0.5495 0.058 Uiso 0.63(5) 1 calc R . P A 1
C8 C 0.8956(2) 0.6861(4) 0.4063(4) 0.0741(17) Uani 1 1 d . . . . .
H8 H 0.9019 0.7091 0.3566 0.089 Uiso 1 1 calc R . . . .
C38 C 0.5590(3) 0.8630(4) 0.8403(5) 0.097(2) Uani 1 1 d . U . . .
H38 H 0.5370 0.9062 0.8514 0.116 Uiso 0.47(2) 1 calc R . P B 1
H38A H 0.5330 0.9011 0.8197 0.116 Uiso 0.53(2) 1 calc R . P B 2
C39 C 0.6172(2) 0.8706(3) 0.8470(3) 0.0614(13) Uani 1 1 d . U . . .
H39 H 0.6339 0.9191 0.8430 0.074 Uiso 1 1 calc R . . . .
C40 C 0.6528(2) 0.8088(3) 0.8598(3) 0.0521(11) Uani 1 1 d . U . . .
H40 H 0.6938 0.8156 0.8630 0.063 Uiso 1 1 calc R . . . .
C41 C 0.6309(2) 0.7377(3) 0.8679(3) 0.0624(14) Uani 1 1 d . U . . .
C42 C 0.5643(8) 0.7365(8) 0.8357(13) 0.063(4) Uani 0.47(2) 1 d . U P B 1
H42 H 0.5463 0.6889 0.8264 0.076 Uiso 0.47(2) 1 calc R . P B 1
C43 C 0.5297(8) 0.8015(9) 0.8198(16) 0.080(4) Uani 0.47(2) 1 d . U P B 1
H43 H 0.4905 0.8007 0.7973 0.095 Uiso 0.47(2) 1 calc R . P B 1
C36 C 0.5770(6) 0.7243(8) 0.8815(14) 0.068(4) Uani 0.53(2) 1 d . U P B 2
H36 H 0.5648 0.6762 0.8981 0.082 Uiso 0.53(2) 1 calc R . P B 2
C37 C 0.5387(6) 0.7840(9) 0.8705(15) 0.085(5) Uani 0.53(2) 1 d . U P B 2
H37 H 0.4994 0.7773 0.8813 0.102 Uiso 0.53(2) 1 calc R . P B 2
C25 C 0.5295(14) 0.218(2) 0.607(4) 0.067(8) Uani 0.37(5) 1 d . U P A 2
H25 H 0.4889 0.2274 0.6064 0.081 Uiso 0.37(5) 1 calc R . P A 2
C26 C 0.552(2) 0.168(2) 0.558(3) 0.066(8) Uani 0.37(5) 1 d . U P A 2
H26 H 0.5261 0.1385 0.5228 0.079 Uiso 0.37(5) 1 calc R . P A 2
C29 C 0.6324(15) 0.249(3) 0.664(3) 0.029(5) Uani 0.37(5) 1 d . U P A 2
C24 C 0.5727(14) 0.2590(17) 0.664(3) 0.049(6) Uani 0.37(5) 1 d . U P A 2
H24 H 0.5587 0.2934 0.7007 0.058 Uiso 0.37(5) 1 calc R . P A 2
C27 C 0.611(2) 0.1578(19) 0.559(2) 0.052(6) Uani 0.37(5) 1 d . U P A 2
H27 H 0.6255 0.1214 0.5237 0.062 Uiso 0.37(5) 1 calc R . P A 2
C28 C 0.6492(15) 0.1982(17) 0.607(2) 0.028(5) Uani 0.37(5) 1 d . U P A 2
H28 H 0.6895 0.1918 0.6017 0.034 Uiso 0.37(5) 1 calc R . 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
V1 S1 2.3007(10) . ?
V1 S2 2.2949(10) . ?
V1 P1 2.3560(12) . ?
V1 S3 2.2962(12) . ?
V1 N1 2.148(4) . ?
S1 C17 1.770(4) . ?
S2 C35 1.777(4) . ?
P1 C34 1.816(4) . ?
P1 C16 1.813(4) . ?
P1 C48 1.807(4) . ?
S3 C49 1.781(5) . ?
N1 C1 1.344(5) . ?
N1 C5 1.331(6) . ?
C17 C12 1.418(5) . ?
C17 C16 1.405(5) . ?
C35 C30 1.397(5) . ?
C35 C34 1.412(5) . ?
C23 C30 1.50(2) . ?
C23 C22 1.363(19) . ?
C23 C18 1.383(15) . ?
C30 C31 1.394(6) . ?
C30 C29 1.48(4) . ?
C11 C12 1.487(5) . ?
C11 C10 1.377(6) . ?
C11 C6 1.399(6) . ?
C12 C13 1.391(6) . ?
C34 C33 1.392(6) . ?
C16 C15 1.389(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.382(6) . ?
C48 C47 1.396(7) . ?
C48 C49 1.407(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(7) . ?
C47 H47 0.9500 . ?
C47 C46 1.399(6) . ?
C49 C44 1.417(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.42(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.420(7) . ?
C14 H14 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.380(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.343(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.382(6) . ?
C44 C45 1.385(8) . ?
C44 C41 1.474(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.355(8) . ?
C46 H46 0.9500 . ?
C46 C45 1.366(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(7) . ?
C45 H45 0.9500 . ?
C32 H32 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.360(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.359(15) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(7) . ?
C4 H4 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.377(14) . ?
C20 H20 0.9500 . ?
C8 H8 0.9500 . ?
C38 H38 0.9500 . ?
C38 H38A 0.9500 . ?
C38 C39 1.345(8) . ?
C38 C43 1.317(17) . ?
C38 C37 1.58(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(6) . ?
C41 C42 1.58(2) . ?
C41 C36 1.308(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.42(2) . ?
C43 H43 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.385(17) . ?
C37 H37 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.35(3) . ?
C25 C24 1.49(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.38(3) . ?
C29 C24 1.39(3) . ?
C29 C28 1.40(3) . ?
C24 H24 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.35(4) . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 V1 P1 83.93(4) . . ?
S2 V1 S1 121.17(4) . . ?
S2 V1 P1 83.22(4) . . ?
S2 V1 S3 119.97(4) . . ?
S3 V1 S1 115.03(4) . . ?
S3 V1 P1 83.26(4) . . ?
N1 V1 S1 98.06(9) . . ?
N1 V1 S2 91.07(9) . . ?
N1 V1 P1 174.16(9) . . ?
N1 V1 S3 100.73(10) . . ?
C17 S1 V1 109.10(12) . . ?
C35 S2 V1 110.25(12) . . ?
C34 P1 V1 110.44(13) . . ?
C16 P1 V1 109.58(13) . . ?
C16 P1 C34 110.39(17) . . ?
C48 P1 V1 110.71(16) . . ?
C48 P1 C34 110.70(18) . . ?
C48 P1 C16 104.88(18) . . ?
C49 S3 V1 109.75(15) . . ?
C1 N1 V1 123.3(3) . . ?
C5 N1 V1 119.2(3) . . ?
C5 N1 C1 117.0(4) . . ?
C12 C17 S1 119.2(3) . . ?
C16 C17 S1 122.3(3) . . ?
C16 C17 C12 118.5(3) . . ?
C30 C35 S2 119.3(3) . . ?
C30 C35 C34 119.3(3) . . ?
C34 C35 S2 121.3(3) . . ?
C22 C23 C30 116.3(15) . . ?
C22 C23 C18 120.3(15) . . ?
C18 C23 C30 123.3(17) . . ?
C35 C30 C23 121.0(13) . . ?
C35 C30 C29 125(2) . . ?
C31 C30 C35 119.0(4) . . ?
C31 C30 C23 119.9(13) . . ?
C31 C30 C29 115(2) . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 C6 118.5(4) . . ?
C6 C11 C12 120.2(4) . . ?
C17 C12 C11 121.8(3) . . ?
C13 C12 C17 119.1(4) . . ?
C13 C12 C11 119.0(3) . . ?
C35 C34 P1 114.4(3) . . ?
C33 C34 P1 125.5(3) . . ?
C33 C34 C35 120.1(4) . . ?
C17 C16 P1 114.8(3) . . ?
C15 C16 P1 124.6(3) . . ?
C15 C16 C17 120.6(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C47 C48 P1 124.8(4) . . ?
C47 C48 C49 121.0(4) . . ?
C49 C48 P1 114.0(3) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(5) . . ?
C2 C1 H1 118.7 . . ?
C48 C47 H47 120.5 . . ?
C48 C47 C46 119.0(5) . . ?
C46 C47 H47 120.5 . . ?
C48 C49 S3 121.8(3) . . ?
C48 C49 C44 118.4(5) . . ?
C44 C49 S3 119.8(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.5(4) . . ?
C32 C31 H31 119.3 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.7(12) . . ?
C21 C22 H22 120.1 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.9(4) . . ?
C14 C13 H13 119.1 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.5(5) . . ?
C9 C10 H10 120.3 . . ?
C15 C14 H14 120.4 . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 H14 120.4 . . ?
C11 C6 H6 119.5 . . ?
C7 C6 C11 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C23 C18 H18 120.3 . . ?
C19 C18 C23 119.5(12) . . ?
C19 C18 H18 120.3 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(4) . . ?
C3 C2 H2 120.1 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C49 C44 C41 120.5(5) . . ?
C45 C44 C49 119.4(5) . . ?
C45 C44 C41 120.1(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 119.9 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 C47 120.3(5) . . ?
C45 C46 H46 119.8 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(5) . . ?
C4 C3 H3 120.9 . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.8(4) . . ?
C46 C45 H45 119.1 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C22 C21 H21 120.9 . . ?
C20 C21 C22 118.3(13) . . ?
C20 C21 H21 120.9 . . ?
N1 C5 H5 118.2 . . ?
N1 C5 C4 123.7(4) . . ?
C4 C5 H5 118.2 . . ?
C3 C4 C5 118.8(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.5(10) . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 120.5(11) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C7 C8 C9 120.7(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C39 C38 H38 116.9 . . ?
C39 C38 H38A 123.6 . . ?
C39 C38 C37 112.7(8) . . ?
C43 C38 H38 116.9 . . ?
C43 C38 C39 126.2(9) . . ?
C37 C38 H38A 123.6 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.7(5) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.0(5) . . ?
C41 C40 H40 119.0 . . ?
C44 C41 C42 126.4(6) . . ?
C40 C41 C44 121.7(5) . . ?
C40 C41 C42 109.5(7) . . ?
C36 C41 C44 113.3(9) . . ?
C36 C41 C40 123.4(8) . . ?
C41 C42 H42 117.8 . . ?
C43 C42 C41 124.4(12) . . ?
C43 C42 H42 117.8 . . ?
C38 C43 C42 111.3(16) . . ?
C38 C43 H43 124.3 . . ?
C42 C43 H43 124.3 . . ?
C41 C36 H36 121.9 . . ?
C41 C36 C37 116.3(13) . . ?
C37 C36 H36 121.9 . . ?
C38 C37 H37 119.3 . . ?
C36 C37 C38 121.4(10) . . ?
C36 C37 H37 119.3 . . ?
C26 C25 H25 122.0 . . ?
C26 C25 C24 116(2) . . ?
C24 C25 H25 122.0 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 121(2) . . ?
C27 C26 H26 119.6 . . ?
C24 C29 C30 119(3) . . ?
C24 C29 C28 114(3) . . ?
C28 C29 C30 127(3) . . ?
C25 C24 H24 118.3 . . ?
C29 C24 C25 123(3) . . ?
C29 C24 H24 118.3 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 122(2) . . ?
C28 C27 H27 119.1 . . ?
C29 C28 H28 118.3 . . ?
C27 C28 C29 123(2) . . ?
C27 C28 H28 118.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PS3VTHF
_database_code_depnum_ccdc_archive 'CCDC 1890888'
loop_
_audit_author_name
_audit_author_address
'Nina X. Gu'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;
_audit_creation_date             2018-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 O P S3 V, 0.5(C4 H8 O)'
_chemical_formula_sum            'C42 H36 O1.50 P S3 V'
_chemical_formula_weight         742.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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                   8.9914(4)
_cell_length_b                   28.6309(12)
_cell_length_c                   27.7030(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.749(2)
_cell_angle_gamma                90
_cell_volume                     7082.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9478
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.453
_cell_measurement_theta_min      3.213
_shelx_estimated_absorpt_T_max   0.641
_shelx_estimated_absorpt_T_min   0.414
_exptl_absorpt_coefficient_mu    4.693
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1092 before and 0.0887 after correction. The Ratio of minimum to maximum transmission is 0.7241. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            307714
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.575
_diffrn_reflns_theta_min         3.087
_diffrn_ambient_temperature      100.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12810
_reflns_number_total             14478
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         14478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.068
_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)+(0.0490P)²+6.5320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C74(H74A,H74B), C78(H78A,H78B), C73(H73A,H73B), C75(H75A,
 H75B), C77(H77A,H77B), C80(H80A,H80B), C76(H76A,H76B), C81(H81A,H81B),
 C83(H83A,H83B), C84(H84A,H84B), C82(H82A,H82B)
2.b Aromatic/amide H refined with riding coordinates:
 C60(H60), C46(H46), C23(H23), C34(H34), C35(H35), C26(H26), C10(H10), C8(H8),
 C36(H36), C47(H47), C22(H22), C59(H59), C24(H24), C25(H25), C70(H70), C48(H48),
  C49(H49), C29(H29), C61(H61), C9(H9), C65(H65), C72(H72), C27(H27), C58(H58),
 C28(H28), C64(H64), C53(H53), C62(H62), C63(H63), C37(H37), C1(H1), C71(H71),
 C50(H50), C3(H3), C38(H38), C51(H51), C52(H52), C2(H2), C4(H4), C5(H5),
 C41(H41), C13(H13), C17(H17), C39(H39), C40(H40), C16(H16), C15(H15), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V2 V 0.02100(4) 0.61344(2) 0.25631(2) 0.01529(8) Uani 1 1 d . . . . .
V1 V 0.45627(4) 0.73684(2) 0.57183(2) 0.01652(8) Uani 1 1 d . . . . .
S6 S 0.10400(6) 0.59578(2) 0.18347(2) 0.01911(11) Uani 1 1 d . . . . .
S5 S -0.08340(6) 0.55200(2) 0.29361(2) 0.01859(11) Uani 1 1 d . . . . .
S3 S 0.32171(6) 0.68471(2) 0.52039(2) 0.01939(11) Uani 1 1 d . . . . .
S4 S 0.11838(6) 0.67902(2) 0.29653(2) 0.01982(11) Uani 1 1 d . . . . .
S1 S 0.56589(6) 0.71255(2) 0.64673(2) 0.02018(11) Uani 1 1 d . . . . .
P2 P 0.24833(6) 0.57975(2) 0.28991(2) 0.01543(10) Uani 1 1 d . . . . .
P1 P 0.66252(6) 0.69852(2) 0.54549(2) 0.01601(11) Uani 1 1 d . . . . .
S2 S 0.55455(6) 0.80050(2) 0.53647(2) 0.02172(11) Uani 1 1 d . . . . .
O1 O 0.27199(17) 0.77034(6) 0.59484(5) 0.0228(3) Uani 1 1 d . . . . .
O2 O -0.18084(16) 0.64493(5) 0.23034(5) 0.0210(3) Uani 1 1 d . . . . .
O3 O 1.0481(2) 0.95020(7) 0.37215(8) 0.0437(5) Uani 1 1 d . . . . .
C45 C 0.3625(2) 0.62209(7) 0.32666(7) 0.0178(4) Uani 1 1 d . . . . .
C11 C 0.8018(2) 0.68475(7) 0.59627(8) 0.0183(4) Uani 1 1 d . . . . .
C32 C 0.4457(2) 0.64094(7) 0.50282(7) 0.0178(4) Uani 1 1 d . . . . .
C56 C 0.0601(2) 0.51693(7) 0.32497(7) 0.0174(4) Uani 1 1 d . . . . .
C30 C 0.2263(2) 0.59525(7) 0.45994(8) 0.0193(4) Uani 1 1 d . . . . .
C31 C 0.3870(2) 0.60070(7) 0.47834(7) 0.0184(4) Uani 1 1 d . . . . .
C66 C 0.2936(2) 0.56437(7) 0.10203(7) 0.0185(4) Uani 1 1 d . . . . .
C57 C 0.2118(2) 0.52951(7) 0.32688(7) 0.0173(4) Uani 1 1 d . . . . .
C69 C 0.3528(2) 0.56008(7) 0.24123(7) 0.0182(4) Uani 1 1 d . . . . .
C55 C 0.0214(2) 0.47652(7) 0.35005(7) 0.0184(4) Uani 1 1 d . . . . .
C60 C 0.1347(3) 0.45231(8) 0.37852(8) 0.0214(4) Uani 1 1 d . . . . .
H60 H 0.1090 0.4257 0.3963 0.026 Uiso 1 1 calc R . . . .
C46 C 0.5009(2) 0.61285(8) 0.35317(8) 0.0200(4) Uani 1 1 d . . . . .
H46 H 0.5435 0.5826 0.3522 0.024 Uiso 1 1 calc R . . . .
C7 C 0.8481(2) 0.68118(7) 0.68445(8) 0.0203(4) Uani 1 1 d . . . . .
C12 C 0.7494(2) 0.69053(7) 0.64188(8) 0.0186(4) Uani 1 1 d . . . . .
C67 C 0.3575(2) 0.55581(7) 0.15351(7) 0.0187(4) Uani 1 1 d . . . . .
C23 C 0.9215(3) 0.75291(8) 0.44604(8) 0.0241(5) Uani 1 1 d . . . . .
H23 H 0.9979 0.7435 0.4272 0.029 Uiso 1 1 calc R . . . .
C44 C 0.2996(2) 0.66719(8) 0.32754(7) 0.0182(4) Uani 1 1 d . . . . .
C54 C -0.1339(2) 0.45760(7) 0.34733(8) 0.0194(4) Uani 1 1 d . . . . .
C34 C 0.6966(2) 0.60771(7) 0.50684(7) 0.0193(4) Uani 1 1 d . . . . .
H34 H 0.8016 0.6104 0.5156 0.023 Uiso 1 1 calc R . . . .
C35 C 0.6367(3) 0.56702(8) 0.48508(8) 0.0212(4) Uani 1 1 d . . . . .
H35 H 0.7001 0.5414 0.4800 0.025 Uiso 1 1 calc R . . . .
C26 C 0.0049(3) 0.62035(8) 0.40865(8) 0.0242(5) Uani 1 1 d . . . . .
H26 H -0.0449 0.6429 0.3874 0.029 Uiso 1 1 calc R . . . .
C10 C 0.9489(2) 0.67119(7) 0.59275(8) 0.0197(4) Uani 1 1 d . . . . .
H10 H 0.9832 0.6681 0.5617 0.024 Uiso 1 1 calc R . . . .
C8 C 0.9939(3) 0.66687(8) 0.67959(8) 0.0230(4) Uani 1 1 d . . . . .
H8 H 1.0600 0.6601 0.7081 0.028 Uiso 1 1 calc R . . . .
C33 C 0.6020(2) 0.64441(7) 0.51577(7) 0.0178(4) Uani 1 1 d . . . . .
C68 C 0.2825(2) 0.56831(7) 0.19358(7) 0.0172(4) Uani 1 1 d . . . . .
C36 C 0.4847(3) 0.56407(7) 0.47084(8) 0.0207(4) Uani 1 1 d . . . . .
H36 H 0.4452 0.5363 0.4555 0.025 Uiso 1 1 calc R . . . .
C47 C 0.5766(2) 0.64752(8) 0.38097(8) 0.0225(4) Uani 1 1 d . . . . .
H47 H 0.6703 0.6410 0.3993 0.027 Uiso 1 1 calc R . . . .
C22 C 0.8590(2) 0.72086(8) 0.47512(8) 0.0204(4) Uani 1 1 d . . . . .
H22 H 0.8909 0.6892 0.4758 0.024 Uiso 1 1 calc R . . . .
C59 C 0.2829(3) 0.46582(8) 0.38155(8) 0.0221(4) Uani 1 1 d . . . . .
H59 H 0.3573 0.4492 0.4018 0.027 Uiso 1 1 calc R . . . .
C24 C 0.8721(3) 0.79888(8) 0.44452(8) 0.0247(5) Uani 1 1 d . . . . .
H24 H 0.9161 0.8206 0.4246 0.030 Uiso 1 1 calc R . . . .
C25 C 0.1505(2) 0.62823(8) 0.42928(8) 0.0209(4) Uani 1 1 d . . . . .
H25 H 0.1994 0.6565 0.4225 0.025 Uiso 1 1 calc R . . . .
C70 C 0.4936(2) 0.53945(8) 0.24862(8) 0.0225(4) Uani 1 1 d . . . . .
H70 H 0.5394 0.5336 0.2807 0.027 Uiso 1 1 calc R . . . .
C43 C 0.3776(2) 0.70265(8) 0.35523(8) 0.0200(4) Uani 1 1 d . . . . .
C48 C 0.5149(2) 0.69166(8) 0.38184(8) 0.0220(4) Uani 1 1 d . . . . .
H48 H 0.5674 0.7152 0.4011 0.026 Uiso 1 1 calc R . . . .
C20 C 0.6983(2) 0.78161(8) 0.50174(7) 0.0193(4) Uani 1 1 d . . . . .
C42 C 0.3191(2) 0.75106(8) 0.35944(8) 0.0212(4) Uani 1 1 d . . . . .
C49 C -0.1938(3) 0.44511(8) 0.38963(8) 0.0226(4) Uani 1 1 d . . . . .
H49 H -0.1389 0.4514 0.4204 0.027 Uiso 1 1 calc R . . . .
C29 C 0.1513(3) 0.55452(8) 0.47025(8) 0.0232(4) Uani 1 1 d . . . . .
H29 H 0.2012 0.5317 0.4912 0.028 Uiso 1 1 calc R . . . .
C61 C 0.1552(3) 0.54597(8) 0.08300(8) 0.0223(4) Uani 1 1 d . . . . .
H61 H 0.0963 0.5293 0.1035 0.027 Uiso 1 1 calc R . . . .
C9 C 1.0457(2) 0.66215(8) 0.63466(8) 0.0221(4) Uani 1 1 d . . . . .
H9 H 1.1461 0.6528 0.6325 0.027 Uiso 1 1 calc R . . . .
C65 C 0.3770(3) 0.58912(8) 0.07130(8) 0.0220(4) Uani 1 1 d . . . . .
H65 H 0.4709 0.6021 0.0838 0.026 Uiso 1 1 calc R . . . .
C72 C 0.4991(2) 0.53552(8) 0.16221(8) 0.0220(4) Uani 1 1 d . . . . .
H72 H 0.5502 0.5271 0.1354 0.026 Uiso 1 1 calc R . . . .
C27 C -0.0688(3) 0.57941(8) 0.41901(8) 0.0248(5) Uani 1 1 d . . . . .
H27 H -0.1685 0.5738 0.4048 0.030 Uiso 1 1 calc R . . . .
C21 C 0.7492(2) 0.73517(7) 0.50346(7) 0.0185(4) Uani 1 1 d . . . . .
C58 C 0.3226(2) 0.50381(8) 0.35481(8) 0.0203(4) Uani 1 1 d . . . . .
H58 H 0.4249 0.5124 0.3555 0.024 Uiso 1 1 calc R . . . .
C28 C 0.0051(3) 0.54694(8) 0.45030(9) 0.0268(5) Uani 1 1 d . . . . .
H28 H -0.0451 0.5192 0.4581 0.032 Uiso 1 1 calc R . . . .
C19 C 0.7599(3) 0.81397(8) 0.47141(8) 0.0224(4) Uani 1 1 d . . . . .
C64 C 0.3242(3) 0.59502(8) 0.02236(8) 0.0261(5) Uani 1 1 d . . . . .
H64 H 0.3821 0.6120 0.0017 0.031 Uiso 1 1 calc R . . . .
C53 C -0.2166(3) 0.44770(8) 0.30272(8) 0.0227(4) Uani 1 1 d . . . . .
H53 H -0.1778 0.4560 0.2735 0.027 Uiso 1 1 calc R . . . .
C6 C 0.8022(3) 0.68878(8) 0.73383(8) 0.0219(4) Uani 1 1 d . . . . .
C79 C -0.4151(3) 0.66003(8) 0.18488(9) 0.0257(5) Uani 1 1 d . . . . .
H79A H -0.4743 0.6308 0.1842 0.031 Uiso 1 1 calc R . . . .
H79B H -0.4587 0.6808 0.1583 0.031 Uiso 1 1 calc R . . . .
C74 C 0.0678(3) 0.78656(8) 0.63840(9) 0.0248(5) Uani 1 1 d . . . . .
H74A H 0.0407 0.8064 0.6653 0.030 Uiso 1 1 calc R . . . .
H74B H 0.0076 0.7575 0.6372 0.030 Uiso 1 1 calc R . . . .
C62 C 0.1032(3) 0.55189(8) 0.03410(9) 0.0269(5) Uani 1 1 d . . . . .
H62 H 0.0092 0.5391 0.0214 0.032 Uiso 1 1 calc R . . . .
C63 C 0.1881(3) 0.57633(9) 0.00378(8) 0.0285(5) Uani 1 1 d . . . . .
H63 H 0.1526 0.5802 -0.0297 0.034 Uiso 1 1 calc R . . . .
C37 C 0.2813(3) 0.77911(8) 0.31908(9) 0.0264(5) Uani 1 1 d . . . . .
H37 H 0.2871 0.7670 0.2874 0.032 Uiso 1 1 calc R . . . .
C1 C 0.8865(3) 0.71805(8) 0.76632(8) 0.0239(5) Uani 1 1 d . . . . .
H1 H 0.9744 0.7323 0.7572 0.029 Uiso 1 1 calc R . . . .
C71 C 0.5675(3) 0.52733(8) 0.20894(8) 0.0240(5) Uani 1 1 d . . . . .
H71 H 0.6642 0.5135 0.2139 0.029 Uiso 1 1 calc R . . . .
C78 C -0.4095(3) 0.68421(9) 0.23416(9) 0.0281(5) Uani 1 1 d . . . . .
H78A H -0.3830 0.7176 0.2319 0.034 Uiso 1 1 calc R . . . .
H78B H -0.5064 0.6815 0.2476 0.034 Uiso 1 1 calc R . . . .
C50 C -0.3327(3) 0.42352(8) 0.38756(9) 0.0255(5) Uani 1 1 d . . . . .
H50 H -0.3727 0.4156 0.4168 0.031 Uiso 1 1 calc R . . . .
C3 C 0.7156(3) 0.70634(9) 0.82568(9) 0.0300(5) Uani 1 1 d . . . . .
H3 H 0.6846 0.7130 0.8566 0.036 Uiso 1 1 calc R . . . .
C18 C 0.7051(3) 0.86343(8) 0.46727(9) 0.0249(5) Uani 1 1 d . . . . .
C38 C 0.2347(3) 0.82499(9) 0.32459(10) 0.0305(5) Uani 1 1 d . . . . .
H38 H 0.2091 0.8439 0.2967 0.037 Uiso 1 1 calc R . . . .
C51 C -0.4131(3) 0.41345(8) 0.34313(9) 0.0267(5) Uani 1 1 d . . . . .
H51 H -0.5074 0.3982 0.3417 0.032 Uiso 1 1 calc R . . . .
C52 C -0.3550(3) 0.42578(8) 0.30060(9) 0.0266(5) Uani 1 1 d . . . . .
H52 H -0.4101 0.4192 0.2700 0.032 Uiso 1 1 calc R . . . .
C2 C 0.8435(3) 0.72670(9) 0.81205(9) 0.0291(5) Uani 1 1 d . . . . .
H2 H 0.9024 0.7467 0.8340 0.035 Uiso 1 1 calc R . . . .
C4 C 0.6323(3) 0.67600(9) 0.79389(9) 0.0311(5) Uani 1 1 d . . . . .
H4 H 0.5457 0.6612 0.8034 0.037 Uiso 1 1 calc R . . . .
C73 C 0.2326(3) 0.77590(9) 0.64429(8) 0.0267(5) Uani 1 1 d . . . . .
H73A H 0.2902 0.8018 0.6612 0.032 Uiso 1 1 calc R . . . .
H73B H 0.2537 0.7469 0.6633 0.032 Uiso 1 1 calc R . . . .
C75 C 0.0448(3) 0.81249(9) 0.59006(9) 0.0285(5) Uani 1 1 d . . . . .
H75A H -0.0606 0.8104 0.5751 0.034 Uiso 1 1 calc R . . . .
H75B H 0.0731 0.8458 0.5941 0.034 Uiso 1 1 calc R . . . .
C5 C 0.6756(3) 0.66731(9) 0.74841(8) 0.0276(5) Uani 1 1 d . . . . .
H5 H 0.6184 0.6465 0.7269 0.033 Uiso 1 1 calc R . . . .
C77 C -0.2880(3) 0.65742(9) 0.26444(8) 0.0256(5) Uani 1 1 d . . . . .
H77A H -0.2395 0.6770 0.2912 0.031 Uiso 1 1 calc R . . . .
H77B H -0.3291 0.6291 0.2784 0.031 Uiso 1 1 calc R . . . .
C41 C 0.3101(3) 0.76980(8) 0.40579(9) 0.0279(5) Uani 1 1 d . . . . .
H41 H 0.3363 0.7510 0.4338 0.033 Uiso 1 1 calc R . . . .
C13 C 0.6094(3) 0.87725(10) 0.42626(9) 0.0337(6) Uani 1 1 d . . . . .
H13 H 0.5793 0.8552 0.4014 0.040 Uiso 1 1 calc R . . . .
C17 C 0.7444(3) 0.89578(9) 0.50356(10) 0.0314(5) Uani 1 1 d . . . . .
H17 H 0.8068 0.8867 0.5321 0.038 Uiso 1 1 calc R . . . .
C39 C 0.2253(3) 0.84331(9) 0.37063(10) 0.0327(6) Uani 1 1 d . . . . .
H39 H 0.1932 0.8746 0.3743 0.039 Uiso 1 1 calc R . . . .
C80 C -0.2530(3) 0.64998(11) 0.18073(9) 0.0341(6) Uani 1 1 d . . . . .
H80A H -0.2428 0.6209 0.1621 0.041 Uiso 1 1 calc R . . . .
H80B H -0.2073 0.6760 0.1641 0.041 Uiso 1 1 calc R . . . .
C40 C 0.2634(3) 0.81543(9) 0.41109(10) 0.0335(6) Uani 1 1 d . . . . .
H40 H 0.2575 0.8277 0.4427 0.040 Uiso 1 1 calc R . . . .
C76 C 0.1486(3) 0.78692(9) 0.55999(9) 0.0277(5) Uani 1 1 d . . . . .
H76A H 0.0963 0.7604 0.5425 0.033 Uiso 1 1 calc R . . . .
H76B H 0.1859 0.8082 0.5359 0.033 Uiso 1 1 calc R . . . .
C16 C 0.6935(3) 0.94157(9) 0.49864(11) 0.0365(6) Uani 1 1 d . . . . .
H16 H 0.7224 0.9636 0.5236 0.044 Uiso 1 1 calc R . . . .
C15 C 0.6015(3) 0.95530(9) 0.45793(11) 0.0369(6) Uani 1 1 d . . . . .
H15 H 0.5680 0.9867 0.4546 0.044 Uiso 1 1 calc R . . . .
C14 C 0.5580(3) 0.92296(10) 0.42162(10) 0.0402(7) Uani 1 1 d . . . . .
H14 H 0.4931 0.9321 0.3937 0.048 Uiso 1 1 calc R . . . .
C81 C 1.0656(4) 0.96034(11) 0.32248(12) 0.0481(8) Uani 1 1 d . . . . .
H81A H 1.1594 0.9464 0.3137 0.058 Uiso 1 1 calc R . . . .
H81B H 1.0694 0.9945 0.3173 0.058 Uiso 1 1 calc R . . . .
C83 C 0.8137(3) 0.93879(11) 0.32689(12) 0.0446(7) Uani 1 1 d . . . . .
H83A H 0.7371 0.9145 0.3179 0.054 Uiso 1 1 calc R . . . .
H83B H 0.7640 0.9695 0.3285 0.054 Uiso 1 1 calc R . . . .
C84 C 0.9093(4) 0.92718(11) 0.37431(12) 0.0465(7) Uani 1 1 d . . . . .
H84A H 0.8609 0.9385 0.4024 0.056 Uiso 1 1 calc R . . . .
H84B H 0.9244 0.8930 0.3775 0.056 Uiso 1 1 calc R . . . .
C82 C 0.9319(4) 0.93955(13) 0.29195(12) 0.0546(8) Uani 1 1 d . . . . .
H82A H 0.9539 0.9076 0.2810 0.066 Uiso 1 1 calc R . . . .
H82B H 0.9001 0.9593 0.2632 0.066 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
V2 S6 2.2887(6) . ?
V2 S5 2.2961(6) . ?
V2 S4 2.3030(6) . ?
V2 P2 2.3512(6) . ?
V2 O2 2.0777(15) . ?
V1 S3 2.3057(6) . ?
V1 S1 2.2979(6) . ?
V1 P1 2.3437(6) . ?
V1 S2 2.2947(6) . ?
V1 O1 2.0785(15) . ?
S6 C68 1.780(2) . ?
S5 C56 1.778(2) . ?
S3 C32 1.782(2) . ?
S4 C44 1.783(2) . ?
S1 C12 1.786(2) . ?
P2 C45 1.821(2) . ?
P2 C57 1.818(2) . ?
P2 C69 1.821(2) . ?
P1 C11 1.814(2) . ?
P1 C33 1.808(2) . ?
P1 C21 1.811(2) . ?
S2 C20 1.783(2) . ?
O1 C73 1.463(3) . ?
O1 C76 1.462(3) . ?
O2 C77 1.470(2) . ?
O2 C80 1.456(3) . ?
O3 C81 1.433(3) . ?
O3 C84 1.418(4) . ?
C45 C46 1.394(3) . ?
C45 C44 1.411(3) . ?
C11 C12 1.410(3) . ?
C11 C10 1.393(3) . ?
C32 C31 1.408(3) . ?
C32 C33 1.413(3) . ?
C56 C57 1.406(3) . ?
C56 C55 1.414(3) . ?
C30 C31 1.483(3) . ?
C30 C25 1.393(3) . ?
C30 C29 1.393(3) . ?
C31 C36 1.399(3) . ?
C66 C67 1.494(3) . ?
C66 C61 1.396(3) . ?
C66 C65 1.393(3) . ?
C57 C58 1.397(3) . ?
C69 C68 1.415(3) . ?
C69 C70 1.389(3) . ?
C55 C60 1.397(3) . ?
C55 C54 1.491(3) . ?
C60 H60 0.9500 . ?
C60 C59 1.380(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(3) . ?
C7 C12 1.416(3) . ?
C7 C8 1.395(3) . ?
C7 C6 1.491(3) . ?
C67 C68 1.411(3) . ?
C67 C72 1.395(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(3) . ?
C23 C24 1.388(3) . ?
C44 C43 1.409(3) . ?
C54 C49 1.393(3) . ?
C54 C53 1.394(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(3) . ?
C34 C33 1.392(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.384(3) . ?
C26 C27 1.393(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(3) . ?
C36 H36 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.393(3) . ?
C59 H59 0.9500 . ?
C59 C58 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C19 1.392(3) . ?
C25 H25 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.394(3) . ?
C43 C48 1.398(3) . ?
C43 C42 1.492(3) . ?
C48 H48 0.9500 . ?
C20 C21 1.405(3) . ?
C20 C19 1.407(3) . ?
C42 C37 1.386(3) . ?
C42 C41 1.403(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(3) . ?
C9 H9 0.9500 . ?
C65 H65 0.9500 . ?
C65 C64 1.393(3) . ?
C72 H72 0.9500 . ?
C72 C71 1.387(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C58 H58 0.9500 . ?
C28 H28 0.9500 . ?
C19 C18 1.499(3) . ?
C64 H64 0.9500 . ?
C64 C63 1.379(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.389(3) . ?
C6 C1 1.388(3) . ?
C6 C5 1.395(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C78 1.526(3) . ?
C79 C80 1.503(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C73 1.503(3) . ?
C74 C75 1.524(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.389(4) . ?
C63 H63 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.393(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(3) . ?
C71 H71 0.9500 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C77 1.507(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.382(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.381(4) . ?
C3 C4 1.391(4) . ?
C18 C13 1.399(3) . ?
C18 C17 1.382(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(3) . ?
C52 H52 0.9500 . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.511(3) . ?
C5 H5 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C41 H41 0.9500 . ?
C41 C40 1.385(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.390(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C40 H40 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C15 1.375(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.389(4) . ?
C14 H14 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.508(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.520(5) . ?
C83 C82 1.520(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?

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
S6 V2 S5 114.86(2) . . ?
S6 V2 S4 117.51(2) . . ?
S6 V2 P2 84.27(2) . . ?
S5 V2 S4 124.00(2) . . ?
S5 V2 P2 83.67(2) . . ?
S4 V2 P2 83.08(2) . . ?
O2 V2 S6 98.78(4) . . ?
O2 V2 S5 95.83(5) . . ?
O2 V2 S4 94.63(5) . . ?
O2 V2 P2 176.81(5) . . ?
S3 V1 P1 83.20(2) . . ?
S1 V1 S3 120.03(2) . . ?
S1 V1 P1 82.43(2) . . ?
S2 V1 S3 116.79(2) . . ?
S2 V1 S1 118.69(2) . . ?
S2 V1 P1 83.13(2) . . ?
O1 V1 S3 96.25(5) . . ?
O1 V1 S1 97.79(5) . . ?
O1 V1 P1 179.44(5) . . ?
O1 V1 S2 97.20(5) . . ?
C68 S6 V2 109.90(7) . . ?
C56 S5 V2 109.94(7) . . ?
C32 S3 V1 108.93(7) . . ?
C44 S4 V2 110.62(7) . . ?
C12 S1 V1 109.93(7) . . ?
C45 P2 V2 110.80(7) . . ?
C45 P2 C69 108.29(10) . . ?
C57 P2 V2 109.98(7) . . ?
C57 P2 C45 109.82(9) . . ?
C57 P2 C69 108.40(10) . . ?
C69 P2 V2 109.50(7) . . ?
C11 P1 V1 111.10(7) . . ?
C33 P1 V1 109.65(7) . . ?
C33 P1 C11 108.08(10) . . ?
C33 P1 C21 109.44(9) . . ?
C21 P1 V1 110.19(7) . . ?
C21 P1 C11 108.32(10) . . ?
C20 S2 V1 109.23(7) . . ?
C73 O1 V1 128.80(13) . . ?
C76 O1 V1 121.20(13) . . ?
C76 O1 C73 109.54(16) . . ?
C77 O2 V2 119.65(12) . . ?
C80 O2 V2 130.07(14) . . ?
C80 O2 C77 109.23(16) . . ?
C84 O3 C81 109.3(2) . . ?
C46 C45 P2 125.31(17) . . ?
C46 C45 C44 120.0(2) . . ?
C44 C45 P2 114.71(16) . . ?
C12 C11 P1 113.35(16) . . ?
C10 C11 P1 125.55(16) . . ?
C10 C11 C12 121.1(2) . . ?
C31 C32 S3 119.74(16) . . ?
C31 C32 C33 119.03(19) . . ?
C33 C32 S3 121.11(16) . . ?
C57 C56 S5 121.25(16) . . ?
C57 C56 C55 118.99(19) . . ?
C55 C56 S5 119.72(16) . . ?
C25 C30 C31 121.67(19) . . ?
C25 C30 C29 118.6(2) . . ?
C29 C30 C31 119.5(2) . . ?
C32 C31 C30 123.15(19) . . ?
C36 C31 C32 118.6(2) . . ?
C36 C31 C30 118.26(19) . . ?
C61 C66 C67 121.63(19) . . ?
C65 C66 C67 119.51(19) . . ?
C65 C66 C61 118.8(2) . . ?
C56 C57 P2 114.84(15) . . ?
C58 C57 P2 124.38(16) . . ?
C58 C57 C56 120.77(19) . . ?
C68 C69 P2 115.23(15) . . ?
C70 C69 P2 124.22(16) . . ?
C70 C69 C68 120.53(19) . . ?
C56 C55 C54 123.74(19) . . ?
C60 C55 C56 118.6(2) . . ?
C60 C55 C54 117.70(19) . . ?
C55 C60 H60 119.0 . . ?
C59 C60 C55 122.0(2) . . ?
C59 C60 H60 119.0 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.5(2) . . ?
C47 C46 H46 119.8 . . ?
C12 C7 C6 121.5(2) . . ?
C8 C7 C12 118.7(2) . . ?
C8 C7 C6 119.7(2) . . ?
C11 C12 S1 121.23(16) . . ?
C11 C12 C7 118.8(2) . . ?
C7 C12 S1 119.90(16) . . ?
C68 C67 C66 122.95(19) . . ?
C72 C67 C66 118.31(18) . . ?
C72 C67 C68 118.73(19) . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C45 C44 S4 120.73(16) . . ?
C43 C44 S4 119.58(17) . . ?
C43 C44 C45 119.6(2) . . ?
C49 C54 C55 120.2(2) . . ?
C49 C54 C53 118.3(2) . . ?
C53 C54 C55 121.14(19) . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.7(2) . . ?
C33 C34 H34 120.1 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.7(2) . . ?
C36 C35 H35 120.2 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.3(2) . . ?
C9 C8 H8 118.9 . . ?
C32 C33 P1 114.38(15) . . ?
C34 C33 P1 124.78(17) . . ?
C34 C33 C32 120.8(2) . . ?
C69 C68 S6 121.10(16) . . ?
C67 C68 S6 119.58(16) . . ?
C67 C68 C69 119.29(19) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 C31 122.0(2) . . ?
C35 C36 H36 119.0 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.5(2) . . ?
C48 C47 H47 120.2 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C60 C59 H59 120.2 . . ?
C60 C59 C58 119.6(2) . . ?
C58 C59 H59 120.2 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C19 121.9(2) . . ?
C19 C24 H24 119.1 . . ?
C30 C25 H25 119.6 . . ?
C26 C25 C30 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0(2) . . ?
C71 C70 H70 120.0 . . ?
C44 C43 C42 123.7(2) . . ?
C48 C43 C44 118.5(2) . . ?
C48 C43 C42 117.7(2) . . ?
C47 C48 C43 121.9(2) . . ?
C47 C48 H48 119.1 . . ?
C43 C48 H48 119.1 . . ?
C21 C20 S2 121.49(16) . . ?
C21 C20 C19 119.6(2) . . ?
C19 C20 S2 118.91(17) . . ?
C37 C42 C43 122.0(2) . . ?
C37 C42 C41 118.8(2) . . ?
C41 C42 C43 119.1(2) . . ?
C54 C49 H49 119.5 . . ?
C50 C49 C54 121.0(2) . . ?
C50 C49 H49 119.5 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.7(2) . . ?
C28 C29 H29 119.7 . . ?
C66 C61 H61 119.8 . . ?
C62 C61 C66 120.3(2) . . ?
C62 C61 H61 119.8 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.3(2) . . ?
C8 C9 H9 120.4 . . ?
C66 C65 H65 119.7 . . ?
C66 C65 C64 120.7(2) . . ?
C64 C65 H65 119.7 . . ?
C67 C72 H72 119.1 . . ?
C71 C72 C67 121.8(2) . . ?
C71 C72 H72 119.1 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(2) . . ?
C28 C27 H27 120.4 . . ?
C22 C21 P1 125.40(17) . . ?
C22 C21 C20 120.6(2) . . ?
C20 C21 P1 114.01(16) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.9(2) . . ?
C59 C58 H58 120.1 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C24 C19 C20 118.4(2) . . ?
C24 C19 C18 120.3(2) . . ?
C20 C19 C18 121.2(2) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 C65 120.1(2) . . ?
C63 C64 H64 119.9 . . ?
C54 C53 H53 119.6 . . ?
C52 C53 C54 120.7(2) . . ?
C52 C53 H53 119.6 . . ?
C1 C6 C7 119.6(2) . . ?
C1 C6 C5 118.7(2) . . ?
C5 C6 C7 121.7(2) . . ?
H79A C79 H79B 109.1 . . ?
C78 C79 H79A 111.2 . . ?
C78 C79 H79B 111.2 . . ?
C80 C79 H79A 111.2 . . ?
C80 C79 H79B 111.2 . . ?
C80 C79 C78 103.01(19) . . ?
H74A C74 H74B 109.1 . . ?
C73 C74 H74A 111.2 . . ?
C73 C74 H74B 111.2 . . ?
C73 C74 C75 102.98(19) . . ?
C75 C74 H74A 111.2 . . ?
C75 C74 H74B 111.2 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(2) . . ?
C63 C62 H62 119.8 . . ?
C64 C63 C62 119.8(2) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C42 C37 H37 119.8 . . ?
C42 C37 C38 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C6 C1 H1 119.7 . . ?
C6 C1 C2 120.6(2) . . ?
C2 C1 H1 119.7 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.6(2) . . ?
C72 C71 H71 120.2 . . ?
C79 C78 H78A 111.3 . . ?
C79 C78 H78B 111.3 . . ?
H78A C78 H78B 109.2 . . ?
C77 C78 C79 102.26(19) . . ?
C77 C78 H78A 111.3 . . ?
C77 C78 H78B 111.3 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(2) . . ?
C51 C50 H50 119.9 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C13 C18 C19 119.6(2) . . ?
C17 C18 C19 121.6(2) . . ?
C17 C18 C13 118.8(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.7 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.5(2) . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
O1 C73 C74 105.33(18) . . ?
O1 C73 H73A 110.7 . . ?
O1 C73 H73B 110.7 . . ?
C74 C73 H73A 110.7 . . ?
C74 C73 H73B 110.7 . . ?
H73A C73 H73B 108.8 . . ?
C74 C75 H75A 111.2 . . ?
C74 C75 H75B 111.2 . . ?
H75A C75 H75B 109.1 . . ?
C76 C75 C74 102.68(19) . . ?
C76 C75 H75A 111.2 . . ?
C76 C75 H75B 111.2 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
O2 C77 C78 104.67(18) . . ?
O2 C77 H77A 110.8 . . ?
O2 C77 H77B 110.8 . . ?
C78 C77 H77A 110.8 . . ?
C78 C77 H77B 110.8 . . ?
H77A C77 H77B 108.9 . . ?
C42 C41 H41 119.7 . . ?
C40 C41 C42 120.6(2) . . ?
C40 C41 H41 119.7 . . ?
C18 C13 H13 119.7 . . ?
C14 C13 C18 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.3(2) . . ?
C40 C39 H39 120.4 . . ?
O2 C80 C79 105.97(19) . . ?
O2 C80 H80A 110.5 . . ?
O2 C80 H80B 110.5 . . ?
C79 C80 H80A 110.5 . . ?
C79 C80 H80B 110.5 . . ?
H80A C80 H80B 108.7 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
O1 C76 C75 105.28(18) . . ?
O1 C76 H76A 110.7 . . ?
O1 C76 H76B 110.7 . . ?
C75 C76 H76A 110.7 . . ?
C75 C76 H76B 110.7 . . ?
H76A C76 H76B 108.8 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.6(2) . . ?
C14 C15 H15 120.2 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
O3 C81 H81A 110.4 . . ?
O3 C81 H81B 110.4 . . ?
O3 C81 C82 106.8(2) . . ?
H81A C81 H81B 108.6 . . ?
C82 C81 H81A 110.4 . . ?
C82 C81 H81B 110.4 . . ?
H83A C83 H83B 109.4 . . ?
C84 C83 H83A 111.6 . . ?
C84 C83 H83B 111.6 . . ?
C82 C83 H83A 111.6 . . ?
C82 C83 H83B 111.6 . . ?
C82 C83 C84 100.7(3) . . ?
O3 C84 C83 105.9(2) . . ?
O3 C84 H84A 110.6 . . ?
O3 C84 H84B 110.6 . . ?
C83 C84 H84A 110.6 . . ?
C83 C84 H84B 110.6 . . ?
H84A C84 H84B 108.7 . . ?
C81 C82 C83 102.7(3) . . ?
C81 C82 H82A 111.2 . . ?
C81 C82 H82B 111.2 . . ?
C83 C82 H82A 111.2 . . ?
C83 C82 H82B 111.2 . . ?
H82A C82 H82B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V2 S6 C68 C69 0.20(19) . . . . ?
V2 S6 C68 C67 -177.82(15) . . . . ?
V2 S5 C56 C57 3.39(19) . . . . ?
V2 S5 C56 C55 -179.00(15) . . . . ?
V2 S4 C44 C45 -2.02(18) . . . . ?
V2 S4 C44 C43 -178.80(14) . . . . ?
V2 P2 C45 C46 177.25(16) . . . . ?
V2 P2 C45 C44 -1.93(17) . . . . ?
V2 P2 C57 C56 6.21(17) . . . . ?
V2 P2 C57 C58 -175.02(16) . . . . ?
V2 P2 C69 C68 0.27(18) . . . . ?
V2 P2 C69 C70 178.58(17) . . . . ?
V2 O2 C77 C78 173.37(14) . . . . ?
V2 O2 C80 C79 160.81(15) . . . . ?
V1 S3 C32 C31 169.04(14) . . . . ?
V1 S3 C32 C33 -6.87(18) . . . . ?
V1 S1 C12 C11 -7.25(19) . . . . ?
V1 S1 C12 C7 168.96(15) . . . . ?
V1 P1 C11 C12 12.23(17) . . . . ?
V1 P1 C11 C10 -165.72(16) . . . . ?
V1 P1 C33 C32 15.38(17) . . . . ?
V1 P1 C33 C34 -162.83(16) . . . . ?
V1 P1 C21 C22 -169.45(17) . . . . ?
V1 P1 C21 C20 11.73(18) . . . . ?
V1 S2 C20 C21 -7.7(2) . . . . ?
V1 S2 C20 C19 171.22(15) . . . . ?
V1 O1 C73 C74 -159.97(14) . . . . ?
V1 O1 C76 C75 -175.33(14) . . . . ?
S5 C56 C57 P2 -6.4(2) . . . . ?
S5 C56 C57 C58 174.83(16) . . . . ?
S5 C56 C55 C60 -173.44(16) . . . . ?
S5 C56 C55 C54 7.6(3) . . . . ?
S3 C32 C31 C30 8.8(3) . . . . ?
S3 C32 C31 C36 -171.39(16) . . . . ?
S3 C32 C33 P1 -5.7(2) . . . . ?
S3 C32 C33 C34 172.60(16) . . . . ?
S4 C44 C43 C48 175.75(16) . . . . ?
S4 C44 C43 C42 -1.7(3) . . . . ?
P2 C45 C46 C47 -178.33(16) . . . . ?
P2 C45 C44 S4 2.6(2) . . . . ?
P2 C45 C44 C43 179.36(15) . . . . ?
P2 C57 C58 C59 -179.60(17) . . . . ?
P2 C69 C68 S6 -0.3(2) . . . . ?
P2 C69 C68 C67 177.71(16) . . . . ?
P2 C69 C70 C71 -177.28(18) . . . . ?
P1 C11 C12 S1 -3.3(2) . . . . ?
P1 C11 C12 C7 -179.56(16) . . . . ?
P1 C11 C10 C9 179.17(16) . . . . ?
S2 C20 C21 P1 -2.7(2) . . . . ?
S2 C20 C21 C22 178.40(16) . . . . ?
S2 C20 C19 C24 179.93(17) . . . . ?
S2 C20 C19 C18 -1.0(3) . . . . ?
O3 C81 C82 C83 25.7(3) . . . . ?
C45 P2 C57 C56 128.39(16) . . . . ?
C45 P2 C57 C58 -52.8(2) . . . . ?
C45 P2 C69 C68 -120.64(16) . . . . ?
C45 P2 C69 C70 57.7(2) . . . . ?
C45 C46 C47 C48 -0.8(3) . . . . ?
C45 C44 C43 C48 -1.1(3) . . . . ?
C45 C44 C43 C42 -178.54(19) . . . . ?
C11 P1 C33 C32 136.63(15) . . . . ?
C11 P1 C33 C34 -41.6(2) . . . . ?
C11 P1 C21 C22 68.8(2) . . . . ?
C11 P1 C21 C20 -110.00(17) . . . . ?
C11 C10 C9 C8 -0.1(3) . . . . ?
C32 C31 C36 C35 -2.5(3) . . . . ?
C56 C57 C58 C59 -0.9(3) . . . . ?
C56 C55 C60 C59 -2.1(3) . . . . ?
C56 C55 C54 C49 -132.6(2) . . . . ?
C56 C55 C54 C53 53.8(3) . . . . ?
C30 C31 C36 C35 177.39(19) . . . . ?
C30 C29 C28 C27 1.0(3) . . . . ?
C31 C32 C33 P1 178.38(15) . . . . ?
C31 C32 C33 C34 -3.3(3) . . . . ?
C31 C30 C25 C26 173.6(2) . . . . ?
C31 C30 C29 C28 -174.7(2) . . . . ?
C66 C67 C68 S6 -0.3(3) . . . . ?
C66 C67 C68 C69 -178.33(19) . . . . ?
C66 C67 C72 C71 178.6(2) . . . . ?
C66 C61 C62 C63 -0.3(3) . . . . ?
C66 C65 C64 C63 0.0(3) . . . . ?
C57 P2 C45 C46 55.6(2) . . . . ?
C57 P2 C45 C44 -123.62(16) . . . . ?
C57 P2 C69 C68 120.26(16) . . . . ?
C57 P2 C69 C70 -61.4(2) . . . . ?
C57 C56 C55 C60 4.2(3) . . . . ?
C57 C56 C55 C54 -174.77(19) . . . . ?
C69 P2 C45 C46 -62.6(2) . . . . ?
C69 P2 C45 C44 118.18(16) . . . . ?
C69 P2 C57 C56 -113.48(16) . . . . ?
C69 P2 C57 C58 65.3(2) . . . . ?
C69 C70 C71 C72 -0.7(4) . . . . ?
C55 C56 C57 P2 176.02(15) . . . . ?
C55 C56 C57 C58 -2.8(3) . . . . ?
C55 C60 C59 C58 -1.6(3) . . . . ?
C55 C54 C49 C50 -174.1(2) . . . . ?
C55 C54 C53 C52 173.5(2) . . . . ?
C60 C55 C54 C49 48.4(3) . . . . ?
C60 C55 C54 C53 -125.2(2) . . . . ?
C60 C59 C58 C57 3.1(3) . . . . ?
C46 C45 C44 S4 -176.65(16) . . . . ?
C46 C45 C44 C43 0.1(3) . . . . ?
C46 C47 C48 C43 -0.2(3) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C7 C6 C1 C2 178.2(2) . . . . ?
C7 C6 C5 C4 -178.0(2) . . . . ?
C12 C11 C10 C9 1.4(3) . . . . ?
C12 C7 C8 C9 0.9(3) . . . . ?
C12 C7 C6 C1 -123.5(2) . . . . ?
C12 C7 C6 C5 56.2(3) . . . . ?
C67 C66 C61 C62 -175.7(2) . . . . ?
C67 C66 C65 C64 175.9(2) . . . . ?
C67 C72 C71 C70 0.2(4) . . . . ?
C23 C22 C21 P1 -176.96(17) . . . . ?
C23 C22 C21 C20 1.8(3) . . . . ?
C23 C24 C19 C20 1.6(3) . . . . ?
C23 C24 C19 C18 -177.5(2) . . . . ?
C44 C45 C46 C47 0.8(3) . . . . ?
C44 C43 C48 C47 1.1(3) . . . . ?
C44 C43 C42 C37 -57.8(3) . . . . ?
C44 C43 C42 C41 125.9(2) . . . . ?
C54 C55 C60 C59 177.0(2) . . . . ?
C54 C49 C50 C51 0.9(3) . . . . ?
C54 C53 C52 C51 0.1(4) . . . . ?
C34 C35 C36 C31 -1.1(3) . . . . ?
C35 C34 C33 P1 177.87(16) . . . . ?
C35 C34 C33 C32 -0.2(3) . . . . ?
C26 C27 C28 C29 -1.4(3) . . . . ?
C10 C11 C12 S1 174.74(16) . . . . ?
C10 C11 C12 C7 -1.5(3) . . . . ?
C8 C7 C12 S1 -175.93(16) . . . . ?
C8 C7 C12 C11 0.4(3) . . . . ?
C8 C7 C6 C1 53.1(3) . . . . ?
C8 C7 C6 C5 -127.2(2) . . . . ?
C33 P1 C11 C12 -108.11(16) . . . . ?
C33 P1 C11 C10 73.9(2) . . . . ?
C33 P1 C21 C22 -48.8(2) . . . . ?
C33 P1 C21 C20 132.38(16) . . . . ?
C33 C32 C31 C30 -175.24(19) . . . . ?
C33 C32 C31 C36 4.6(3) . . . . ?
C33 C34 C35 C36 2.5(3) . . . . ?
C68 C69 C70 C71 0.9(3) . . . . ?
C68 C67 C72 C71 0.1(3) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C24 C23 C22 C21 -1.3(3) . . . . ?
C24 C19 C18 C13 76.0(3) . . . . ?
C24 C19 C18 C17 -105.2(3) . . . . ?
C25 C30 C31 C32 53.9(3) . . . . ?
C25 C30 C31 C36 -125.9(2) . . . . ?
C25 C30 C29 C28 0.3(3) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C70 C69 C68 S6 -178.69(17) . . . . ?
C70 C69 C68 C67 -0.7(3) . . . . ?
C43 C42 C37 C38 -176.5(2) . . . . ?
C43 C42 C41 C40 176.8(2) . . . . ?
C48 C43 C42 C37 124.7(2) . . . . ?
C48 C43 C42 C41 -51.6(3) . . . . ?
C20 C19 C18 C13 -103.0(3) . . . . ?
C20 C19 C18 C17 75.7(3) . . . . ?
C42 C43 C48 C47 178.7(2) . . . . ?
C42 C37 C38 C39 -0.1(4) . . . . ?
C42 C41 C40 C39 -0.2(4) . . . . ?
C49 C54 C53 C52 -0.2(3) . . . . ?
C49 C50 C51 C52 -1.1(4) . . . . ?
C29 C30 C31 C32 -131.2(2) . . . . ?
C29 C30 C31 C36 49.0(3) . . . . ?
C29 C30 C25 C26 -1.4(3) . . . . ?
C61 C66 C67 C68 -58.0(3) . . . . ?
C61 C66 C67 C72 123.6(2) . . . . ?
C61 C66 C65 C64 -0.7(3) . . . . ?
C61 C62 C63 C64 -0.4(4) . . . . ?
C65 C66 C67 C68 125.6(2) . . . . ?
C65 C66 C67 C72 -52.9(3) . . . . ?
C65 C66 C61 C62 0.8(3) . . . . ?
C65 C64 C63 C62 0.5(4) . . . . ?
C72 C67 C68 S6 178.20(16) . . . . ?
C72 C67 C68 C69 0.1(3) . . . . ?
C27 C26 C25 C30 1.0(3) . . . . ?
C21 P1 C11 C12 133.40(16) . . . . ?
C21 P1 C11 C10 -44.6(2) . . . . ?
C21 P1 C33 C32 -105.60(16) . . . . ?
C21 P1 C33 C34 76.2(2) . . . . ?
C21 C20 C19 C24 -1.1(3) . . . . ?
C21 C20 C19 C18 178.0(2) . . . . ?
C19 C20 C21 P1 178.34(16) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C19 C18 C13 C14 -179.7(2) . . . . ?
C19 C18 C17 C16 179.3(2) . . . . ?
C53 C54 C49 C50 -0.3(3) . . . . ?
C6 C7 C12 S1 0.7(3) . . . . ?
C6 C7 C12 C11 177.00(19) . . . . ?
C6 C7 C8 C9 -175.8(2) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C79 C78 C77 O2 34.0(2) . . . . ?
C74 C75 C76 O1 -30.5(2) . . . . ?
C37 C42 C41 C40 0.4(4) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C1 C6 C5 C4 1.7(4) . . . . ?
C78 C79 C80 O2 28.2(3) . . . . ?
C50 C51 C52 C53 0.6(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C18 C13 C14 C15 -0.1(4) . . . . ?
C18 C17 C16 C15 0.9(4) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C4 C3 C2 C1 1.9(4) . . . . ?
C73 O1 C76 C75 11.8(3) . . . . ?
C73 C74 C75 C76 37.6(2) . . . . ?
C75 C74 C73 O1 -30.9(2) . . . . ?
C5 C6 C1 C2 -1.5(3) . . . . ?
C77 O2 C80 C79 -7.2(3) . . . . ?
C41 C42 C37 C38 -0.2(4) . . . . ?
C13 C18 C17 C16 -2.0(4) . . . . ?
C17 C18 C13 C14 1.6(4) . . . . ?
C17 C16 C15 C14 0.7(4) . . . . ?
C80 O2 C77 C78 -17.2(3) . . . . ?
C80 C79 C78 C77 -38.1(2) . . . . ?
C76 O1 C73 C74 12.2(2) . . . . ?
C16 C15 C14 C13 -1.1(4) . . . . ?
C81 O3 C84 C83 -20.6(3) . . . . ?
C84 O3 C81 C82 -3.4(3) . . . . ?
C84 C83 C82 C81 -36.4(3) . . . . ?
C82 C83 C84 O3 35.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
