# Electronic Supplementary Material (ESI) for Chemical Science.
# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_msf5_149_2_0m_tw
_audit_block_doi                 10.5517/ccdc.csd.cc210d7q
_database_code_depnum_ccdc_archive 'CCDC 1877212'
loop_
_audit_author_name
_audit_author_address
'Majed Fataftah'
;Northwestern University
United States of America
;
_audit_update_record             
;
2018-11-05 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;
_audit_creation_date             2018-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
'tetraphenyl phosphonium titanium tris(dithiocatecholate)'
_chemical_formula_moiety         'C18 H12 S6 Ti, 2(C24 H20 P)'
_chemical_formula_sum            'C66 H52 P2 S6 Ti'
_chemical_formula_weight         1147.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.870(4)
_cell_length_b                   14.040(4)
_cell_length_c                   33.318(10)
_cell_angle_alpha                100.250(5)
_cell_angle_beta                 91.957(5)
_cell_angle_gamma                119.364(5)
_cell_volume                     5509(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0810 before and 0.0729 after correction. The Ratio of minimum to maximum transmission is 0.8492. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_preparation       
'prepared from dithiocatechole and tetrakis(dimethylamido)titanium(IV) in THF'
_exptl_crystal_recrystallization_method 
'Crystallized from DMF solution layered under diethyl ether'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            22936
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.941
_diffrn_reflns_theta_min         0.627
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   microsource
_diffrn_special_details          none
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19146
_reflns_number_total             22936
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT'
_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         1.575
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.097(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1353
_refine_ls_number_reflns         22936
_refine_ls_number_restraints     2286
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.1259
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1347P)²+58.3364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3289
_refine_ls_wR_factor_ref         0.3370
_refine_special_details          none
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.741(2)
 0.259(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
5.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C013(H013),
 C014(H014), C015(H015), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01E(H01E), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C028(H028), C02A(H02A), C02B(H02B), C02D(H02D), C02E(H02E), C02G(H02G),
 C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O),
 C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U),
 C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C030(H030), C031(H031),
 C032(H032), C033(H033), C034(H034), C035(H035), C037(H037), C038(H038),
 C039(H039), C03A(H03A), C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E),
 C03F(H03F), C03G(H03G), C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03K),
 C03L(H03L), C03M(H03M), C03N(H03N), C03O(H03O), C03P(H03P), C03R(H03R),
 C03S(H03S), C03T(H03T), C03U(H03U), C03W(H03W), C03X(H03X), C03Y(H03Y),
 C03Z(H03Z), C040(H040), C041(H041), C042(H042), C043(H043), C044(H044),
 C045(H045), C046(H046)
;
_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
Ti01 Ti 0.11213(13) 0.23998(12) 0.87661(5) 0.0203(4) Uani 1 1 d . U . . .
Ti02 Ti 0.41354(13) 0.74485(12) 0.62517(5) 0.0184(3) Uani 1 1 d . U . . .
S003 S 0.15761(19) 0.09963(18) 0.84555(7) 0.0237(5) Uani 1 1 d . U . . .
P004 P 0.77945(19) 0.54867(18) 0.84084(7) 0.0207(5) Uani 1 1 d . U . . .
P005 P 1.05380(18) 1.05597(17) 0.59388(7) 0.0175(4) Uani 1 1 d . U . . .
S006 S -0.05255(19) 0.13523(18) 0.82573(7) 0.0243(5) Uani 1 1 d . U . . .
P007 P -0.54665(19) -0.05992(18) 0.91018(7) 0.0201(5) Uani 1 1 d . U . . .
S008 S 0.00350(19) 0.32056(18) 0.90790(7) 0.0240(5) Uani 1 1 d . U . . .
P009 P 0.77059(19) 0.44383(17) 0.65795(7) 0.0186(4) Uani 1 1 d . U . . .
S00A S 0.22197(19) 0.59944(18) 0.59603(7) 0.0228(5) Uani 1 1 d . U . . .
S00B S 0.2806(2) 0.39169(19) 0.92041(7) 0.0268(5) Uani 1 1 d . U . . .
S00C S 0.6050(2) 0.82832(18) 0.65907(8) 0.0269(5) Uani 1 1 d . U . . .
S00D S 0.47250(19) 0.64111(17) 0.57596(7) 0.0235(5) Uani 1 1 d . U . . .
S00E S 0.1991(2) 0.34208(19) 0.82473(8) 0.0278(5) Uani 1 1 d . U . . .
S00F S 0.4242(2) 0.83427(18) 0.56920(7) 0.0235(5) Uani 1 1 d . U . . .
S00G S 0.0756(2) 0.14222(18) 0.93248(7) 0.0251(5) Uani 1 1 d . U . . .
S00H S 0.3642(2) 0.65488(18) 0.68281(7) 0.0238(5) Uani 1 1 d . U . . .
S00I S 0.3988(2) 0.89962(18) 0.66273(7) 0.0255(5) Uani 1 1 d . U . . .
C00K C 0.8222(8) 0.3379(7) 0.7103(3) 0.0223(17) Uani 1 1 d . U . . .
H00K H 0.865915 0.409602 0.728294 0.027 Uiso 1 1 calc R . . . .
C00L C -0.4185(8) -0.0578(7) 0.9247(3) 0.0238(16) Uani 1 1 d . U . . .
C00M C -0.1507(7) 0.1735(7) 0.8405(3) 0.0180(15) Uani 1 1 d . U . . .
C00N C 0.9707(8) 0.6186(8) 0.8029(3) 0.0239(17) Uani 1 1 d . U . . .
H00N H 0.961426 0.679577 0.799565 0.029 Uiso 1 1 calc R . . . .
C00O C 1.2044(7) 1.1477(7) 0.5396(3) 0.0217(16) Uani 1 1 d . U . . .
H00O H 1.173097 1.073277 0.523731 0.026 Uiso 1 1 calc R . . . .
C00P C 0.6459(7) 0.4201(7) 0.8272(3) 0.0204(16) Uani 1 1 d . U . . .
C00Q C 0.8753(8) 0.5511(7) 0.9154(3) 0.0237(17) Uani 1 1 d . U . . .
H00Q H 0.908070 0.514586 0.899343 0.028 Uiso 1 1 calc R . . . .
C00R C -0.6174(8) 0.1892(7) 0.9405(3) 0.0246(18) Uani 1 1 d . U . . .
H00R H -0.679260 0.199350 0.935383 0.030 Uiso 1 1 calc R . . . .
C00S C 0.8891(7) 0.5313(7) 0.8189(3) 0.0213(16) Uani 1 1 d . U . . .
C00T C 0.7071(7) 0.2212(7) 0.6453(3) 0.0218(17) Uani 1 1 d . U . . .
H00T H 0.672321 0.213720 0.618979 0.026 Uiso 1 1 calc R . . . .
C00U C 0.8993(7) 0.4409(7) 0.8219(3) 0.0189(15) Uani 1 1 d . U . . .
H00U H 0.841068 0.379940 0.830848 0.023 Uiso 1 1 calc R . . . .
C00V C 1.0567(8) 0.9291(7) 0.5778(3) 0.0231(17) Uani 1 1 d . U . . .
C00W C 0.4560(8) 0.3102(8) 0.8399(3) 0.0296(19) Uani 1 1 d . U . . .
H00W H 0.398232 0.300870 0.856118 0.036 Uiso 1 1 calc R . . . .
C00X C 1.0766(8) 0.5257(8) 0.7968(3) 0.0256(18) Uani 1 1 d . U . . .
H00X H 1.141698 0.524353 0.789663 0.031 Uiso 1 1 calc R . . . .
C00Y C 0.1152(8) 0.0007(8) 0.8763(3) 0.0251(17) Uani 1 1 d . U . . .
C00Z C 0.8769(8) 0.6595(7) 0.7046(3) 0.0236(17) Uani 1 1 d . U . . .
H00Z H 0.804494 0.648497 0.707520 0.028 Uiso 1 1 calc R . . . .
C010 C -0.2145(8) 0.2692(7) 0.8901(3) 0.0243(17) Uani 1 1 d . U . . .
H010 H -0.201476 0.319530 0.915567 0.029 Uiso 1 1 calc R . . . .
C011 C 0.1713(7) 0.5096(7) 0.6295(3) 0.0202(16) Uani 1 1 d . U . . .
C012 C 1.1683(7) 1.1682(7) 0.5775(3) 0.0186(15) Uani 1 1 d . U . . .
C013 C -0.4321(8) 0.1626(7) 0.9502(3) 0.0259(18) Uani 1 1 d . U . . .
H013 H -0.368647 0.153849 0.952943 0.031 Uiso 1 1 calc R . . . .
C014 C -0.6230(8) -0.0374(7) 0.8359(3) 0.0259(18) Uani 1 1 d . U . . .
H014 H -0.644721 0.010263 0.851830 0.031 Uiso 1 1 calc R . . . .
C015 C 0.4363(8) 0.2287(7) 0.8052(3) 0.0258(18) Uani 1 1 d . U . . .
H015 H 0.364751 0.162850 0.798059 0.031 Uiso 1 1 calc R . . . .
C016 C 0.7702(7) 0.3272(7) 0.6717(3) 0.0196(16) Uani 1 1 d . U . . .
C017 C -0.6636(7) -0.1767(8) 0.9252(3) 0.0246(17) Uani 1 1 d . U . . .
C018 C -0.2168(8) -0.0441(9) 0.9480(3) 0.030(2) Uani 1 1 d . U . . .
H018 H -0.148604 -0.041498 0.955460 0.036 Uiso 1 1 calc R . . . .
C019 C 1.2150(8) 1.2774(7) 0.6002(3) 0.0256(18) Uani 1 1 d . U . . .
H019 H 1.190546 1.291469 0.625707 0.031 Uiso 1 1 calc R . . . .
C01A C -0.2524(8) 0.1257(7) 0.8167(3) 0.0258(17) Uani 1 1 d . U . . .
H01A H -0.265886 0.075837 0.791118 0.031 Uiso 1 1 calc R . . . .
C01B C 0.6955(8) 0.1285(7) 0.6574(3) 0.0242(18) Uani 1 1 d . U . . .
H01B H 0.652559 0.056646 0.639414 0.029 Uiso 1 1 calc R . . . .
C01C C -0.7881(8) -0.2525(8) 0.9734(3) 0.0286(19) Uani 1 1 d . U . . .
H01C H -0.818668 -0.242224 0.997772 0.034 Uiso 1 1 calc R . . . .
C01D C 1.0658(8) 1.0877(7) 0.6495(3) 0.0222(16) Uani 1 1 d . U . . .
C01E C 0.5785(8) 0.3730(7) 0.6966(3) 0.0251(18) Uani 1 1 d . U . . .
H01E H 0.599653 0.325648 0.706565 0.030 Uiso 1 1 calc R . . . .
C01F C -0.5375(8) 0.0702(7) 0.9329(3) 0.0247(17) Uani 1 1 d . U . . .
C01G C 0.9266(8) 1.0429(7) 0.5730(3) 0.0221(16) Uani 1 1 d . U . . .
C01H C -0.1285(8) 0.2491(7) 0.8787(3) 0.0231(16) Uani 1 1 d . U . . .
C01I C 0.6436(7) 0.4427(7) 0.6702(3) 0.0189(15) Uani 1 1 d . U . . .
C01J C -0.5134(8) 0.2809(7) 0.9589(3) 0.0277(19) Uani 1 1 d . U . . .
H01J H -0.506113 0.352313 0.968518 0.033 Uiso 1 1 calc R . . . .
C01K C -0.4218(9) 0.2684(8) 0.9633(3) 0.0290(19) Uani 1 1 d . U . . .
H01K H -0.351018 0.331567 0.975250 0.035 Uiso 1 1 calc R . . . .
C01L C 1.2847(8) 1.2355(8) 0.5258(3) 0.0253(18) Uani 1 1 d . U . . .
H01L H 1.309295 1.221617 0.500318 0.030 Uiso 1 1 calc R . . . .
C01M C 0.0807(8) 0.3678(8) 0.6852(3) 0.0292(19) Uani 1 1 d . U . . .
H01M H 0.051534 0.320099 0.703949 0.035 Uiso 1 1 calc R . . . .
C01N C 0.5184(8) 0.2412(7) 0.7810(3) 0.0255(18) Uani 1 1 d . U . . .
H01N H 0.502802 0.184897 0.757038 0.031 Uiso 1 1 calc R . . . .
C01O C 0.0206(8) 0.3391(7) 0.6460(3) 0.0279(19) Uani 1 1 d . U . . .
H01O H -0.050917 0.273276 0.638462 0.033 Uiso 1 1 calc R . . . .
C01P C 0.9254(8) 1.1294(7) 0.5585(3) 0.0249(18) Uani 1 1 d . U . . .
H01P H 0.994004 1.193076 0.556335 0.030 Uiso 1 1 calc R . . . .
C01Q C 0.4557(8) 0.4464(8) 0.6937(3) 0.0287(19) Uani 1 1 d . U . . .
H01Q H 0.394273 0.452379 0.702823 0.034 Uiso 1 1 calc R . . . .
C01R C 0.8418(9) 0.6231(9) 0.9812(3) 0.035(2) Uani 1 1 d . U . . .
H01R H 0.852174 0.636090 1.010456 0.042 Uiso 1 1 calc R . . . .
C01S C 0.8891(7) 0.5736(7) 0.6845(3) 0.0216(16) Uani 1 1 d . U . . .
C01T C 0.5612(8) 0.4056(8) 0.8507(3) 0.0267(18) Uani 1 1 d . U . . .
H01T H 0.575330 0.461544 0.874509 0.032 Uiso 1 1 calc R . . . .
C01U C 0.6669(8) 0.7589(7) 0.6310(3) 0.0256(17) Uani 1 1 d . U . . .
C01V C -0.3245(8) 0.0008(8) 0.9053(3) 0.0284(19) Uani 1 1 d . U . . .
H01V H -0.329263 0.036325 0.884161 0.034 Uiso 1 1 calc R . . . .
C01W C 0.8092(8) 0.2427(8) 0.7220(3) 0.0260(18) Uani 1 1 d . U . . .
H01W H 0.844016 0.249228 0.748242 0.031 Uiso 1 1 calc R . . . .
C01X C 0.6964(8) 0.6249(8) 0.7856(3) 0.0273(18) Uani 1 1 d . U . . .
H01X H 0.651715 0.547948 0.772189 0.033 Uiso 1 1 calc R . . . .
C01Y C 0.0944(8) -0.1720(8) 0.8890(3) 0.0279(19) Uani 1 1 d . U . . .
H01Y H 0.098240 -0.238067 0.880250 0.034 Uiso 1 1 calc R . . . .
C01Z C -0.6299(8) 0.0833(7) 0.9296(3) 0.0236(17) Uani 1 1 d . U . . .
H01Z H -0.701974 0.019615 0.919906 0.028 Uiso 1 1 calc R . . . .
C020 C 1.0644(8) 0.6151(8) 0.7920(3) 0.0296(19) Uani 1 1 d . U . . .
H020 H 1.120112 0.673826 0.781346 0.036 Uiso 1 1 calc R . . . .
C021 C -0.6457(8) -0.0645(8) 0.7930(3) 0.0293(19) Uani 1 1 d . U . . .
H021 H -0.683670 -0.035198 0.779770 0.035 Uiso 1 1 calc R . . . .
C022 C -0.3393(8) 0.1470(8) 0.8285(3) 0.0283(19) Uani 1 1 d . U . . .
H022 H -0.408715 0.112691 0.811135 0.034 Uiso 1 1 calc R . . . .
C023 C 0.7255(8) 1.0337(8) 0.5509(3) 0.0279(19) Uani 1 1 d . U . . .
H023 H 0.657835 1.032827 0.544210 0.033 Uiso 1 1 calc R . . . .
C024 C 0.6904(9) 0.7051(9) 0.7683(3) 0.031(2) Uani 1 1 d . U . . .
H024 H 0.642975 0.684881 0.743260 0.037 Uiso 1 1 calc R . . . .
C025 C -0.7041(8) -0.1605(8) 0.9610(3) 0.0253(18) Uani 1 1 d . U . . .
H025 H -0.675080 -0.087031 0.977404 0.030 Uiso 1 1 calc R . . . .
C026 C 0.8217(7) 0.9480(7) 0.5745(3) 0.0228(17) Uani 1 1 d . U . . .
H026 H 0.820245 0.885950 0.582775 0.027 Uiso 1 1 calc R . . . .
C027 C 0.3591(8) 0.4846(8) 0.8902(3) 0.0289(18) Uani 1 1 d . U . . .
C028 C 0.8910(9) 0.5692(8) 0.9578(3) 0.0305(19) Uani 1 1 d . U . . .
H028 H 0.934538 0.545502 0.971070 0.037 Uiso 1 1 calc R . . . .
C029 C 0.0845(7) 0.0221(7) 0.9156(3) 0.0227(16) Uani 1 1 d . U . . .
C02A C 0.1175(8) -0.0981(7) 0.8629(3) 0.0266(18) Uani 1 1 d . U . . .
H02A H 0.134648 -0.114960 0.836154 0.032 Uiso 1 1 calc R . . . .
C02B C -0.5573(12) -0.1735(10) 0.7885(3) 0.043(3) Uani 1 1 d . U . . .
H02B H -0.532927 -0.218261 0.772259 0.051 Uiso 1 1 calc R . . . .
C02C C 0.4099(9) 0.9855(7) 0.6292(3) 0.0282(19) Uani 1 1 d . U . . .
C02D C 0.7461(8) 0.1387(8) 0.6958(3) 0.0257(18) Uani 1 1 d . U . . .
H02D H 0.737133 0.073788 0.704120 0.031 Uiso 1 1 calc R . . . .
C02E C 0.4110(8) 1.0873(8) 0.6431(3) 0.0280(18) Uani 1 1 d . U . . .
H02E H 0.410272 1.111988 0.671466 0.034 Uiso 1 1 calc R . . . .
C02F C 0.8119(7) 0.5862(7) 0.8962(3) 0.0224(16) Uani 1 1 d . U . . .
C02G C 0.8672(8) 0.4693(7) 0.5858(3) 0.0230(17) Uani 1 1 d . U . . .
H02G H 0.937061 0.508153 0.603160 0.028 Uiso 1 1 calc R . . . .
C02H C 0.7685(8) 0.4309(7) 0.6033(3) 0.0228(16) Uani 1 1 d . U . . .
C02I C 0.7670(8) 0.6549(7) 0.8223(3) 0.0239(17) Uani 1 1 d . U . . .
C02J C 0.1835(8) 0.4668(7) 0.6963(3) 0.0267(18) Uani 1 1 d . U . . .
H02J H 0.222913 0.487280 0.723198 0.032 Uiso 1 1 calc R . . . .
C02K C 0.4130(9) 1.1504(8) 0.6159(4) 0.036(2) Uani 1 1 d . U . . .
H02K H 0.409212 1.216268 0.625343 0.043 Uiso 1 1 calc R . . . .
C02L C 0.9955(8) 0.4372(7) 0.8119(3) 0.0228(17) Uani 1 1 d . U . . .
H02L H 1.004897 0.376355 0.815262 0.027 Uiso 1 1 calc R . . . .
C02M C 0.6269(8) 0.3387(7) 0.7918(3) 0.0230(17) Uani 1 1 d . U . . .
H02M H 0.684557 0.348298 0.775483 0.028 Uiso 1 1 calc R . . . .
C02N C -0.2266(8) 0.0058(8) 0.9173(3) 0.029(2) Uani 1 1 d . U . . .
H02N H -0.163564 0.044863 0.904052 0.035 Uiso 1 1 calc R . . . .
C02O C -0.7027(9) -0.2842(9) 0.9004(3) 0.033(2) Uani 1 1 d . U . . .
H02O H -0.674365 -0.294453 0.875433 0.039 Uiso 1 1 calc R . . . .
C02P C 0.6670(9) 0.6404(8) 0.5695(3) 0.0308(19) Uani 1 1 d . U . . .
H02P H 0.630123 0.590887 0.543461 0.037 Uiso 1 1 calc R . . . .
C02Q C 0.7209(8) 0.9434(8) 0.5641(3) 0.0266(18) Uani 1 1 d . U . . .
H02Q H 0.651406 0.880545 0.566119 0.032 Uiso 1 1 calc R . . . .
C02R C -0.3194(8) 0.2182(8) 0.8655(3) 0.0304(19) Uani 1 1 d . U . . .
H02R H -0.375732 0.233342 0.874556 0.036 Uiso 1 1 calc R . . . .
C02S C 0.9953(9) 0.8565(8) 0.5399(3) 0.0279(19) Uani 1 1 d . U . . .
H02S H 0.949690 0.872276 0.523493 0.034 Uiso 1 1 calc R . . . .
C02T C -0.6143(11) -0.1324(9) 0.7698(3) 0.038(2) Uani 1 1 d . U . . .
H02T H -0.631937 -0.151215 0.740646 0.045 Uiso 1 1 calc R . . . .
C02U C 0.0591(7) -0.0529(7) 0.9405(3) 0.0239(17) Uani 1 1 d . U . . .
H02U H 0.036936 -0.039192 0.966569 0.029 Uiso 1 1 calc R . . . .
C02V C 0.4200(9) 1.0193(8) 0.5606(3) 0.033(2) Uani 1 1 d . U . . .
H02V H 0.422082 0.995723 0.532207 0.039 Uiso 1 1 calc R . . . .
C02W C -0.5356(10) -0.1494(8) 0.8311(3) 0.033(2) Uani 1 1 d . U . . .
H02W H -0.498279 -0.179646 0.844162 0.039 Uiso 1 1 calc R . . . .
C02X C 1.1240(9) 0.9066(8) 0.6021(3) 0.0305(19) Uani 1 1 d . U . . .
H02X H 1.163671 0.955459 0.627983 0.037 Uiso 1 1 calc R . . . .
C02Y C 0.4830(9) 0.3754(8) 0.7074(3) 0.0298(19) Uani 1 1 d . U . . .
H02Y H 0.437475 0.327899 0.724244 0.036 Uiso 1 1 calc R . . . .
C02Z C -0.5685(9) -0.0809(8) 0.8549(3) 0.0296(19) Uani 1 1 d . U . . .
C030 C 0.8315(8) 0.7659(8) 0.8424(3) 0.031(2) Uani 1 1 d . U . . .
H030 H 0.878142 0.786064 0.867609 0.037 Uiso 1 1 calc R . . . .
C031 C 0.4207(9) 1.1195(8) 0.5743(4) 0.034(2) Uani 1 1 d . U . . .
H031 H 0.426250 1.165794 0.555783 0.041 Uiso 1 1 calc R . . . .
C032 C 0.8326(9) 0.7390(9) 0.6224(4) 0.037(2) Uani 1 1 d . U . . .
H032 H 0.905923 0.756730 0.632290 0.044 Uiso 1 1 calc R . . . .
C033 C 0.7585(9) 0.8188(8) 0.7897(4) 0.033(2) Uani 1 1 d . U . . .
H033 H 0.755924 0.875899 0.778900 0.039 Uiso 1 1 calc R . . . .
C034 C 0.7801(10) 0.6560(10) 0.9622(3) 0.038(2) Uani 1 1 d . U . . .
H034 H 0.747553 0.692706 0.978355 0.046 Uiso 1 1 calc R . . . .
C035 C 0.7752(10) 0.6662(9) 0.5833(4) 0.037(2) Uani 1 1 d . U . . .
H035 H 0.810982 0.634869 0.566330 0.044 Uiso 1 1 calc R . . . .
C036 C 0.6129(8) 0.6853(7) 0.5929(3) 0.0259(17) Uani 1 1 d . U . . .
C037 C 1.1717(9) 1.1341(9) 0.6727(3) 0.032(2) Uani 1 1 d . U . . .
H037 H 1.236251 1.155248 0.659321 0.038 Uiso 1 1 calc R . . . .
C038 C 0.0659(8) -0.1496(7) 0.9275(3) 0.0288(19) Uani 1 1 d . U . . .
H038 H 0.050812 -0.200070 0.945116 0.035 Uiso 1 1 calc R . . . .
C039 C -0.4120(9) -0.1059(8) 0.9562(3) 0.0311(19) Uani 1 1 d . U . . .
H039 H -0.474535 -0.143256 0.969941 0.037 Uiso 1 1 calc R . . . .
C03A C 0.9728(9) 0.7653(8) 0.7212(3) 0.031(2) Uani 1 1 d . U . . .
H03A H 0.964576 0.824585 0.736108 0.037 Uiso 1 1 calc R . . . .
C03B C -0.8267(7) -0.3595(8) 0.9494(4) 0.033(2) Uani 1 1 d . U . . .
H03B H -0.883107 -0.422920 0.957797 0.039 Uiso 1 1 calc R . . . .
C03C C 0.0662(8) 0.4075(7) 0.6185(3) 0.0268(18) Uani 1 1 d . U . . .
H03C H 0.026635 0.385862 0.591570 0.032 Uiso 1 1 calc R . . . .
C03D C 0.6115(8) 0.5075(8) 0.6557(3) 0.0282(18) Uani 1 1 d . U . . .
H03D H 0.654091 0.552553 0.637724 0.034 Uiso 1 1 calc R . . . .
C03E C 0.7625(10) 0.6378(10) 0.9195(3) 0.037(2) Uani 1 1 d . U . . .
H03E H 0.717486 0.660439 0.906531 0.044 Uiso 1 1 calc R . . . .
C03F C 1.0781(9) 0.7830(8) 0.7160(4) 0.036(2) Uani 1 1 d . U . . .
H03F H 1.140877 0.856098 0.725606 0.043 Uiso 1 1 calc R . . . .
C03G C 0.9981(8) 0.5888(8) 0.6819(3) 0.0260(18) Uani 1 1 d . U . . .
H03G H 1.006623 0.527047 0.670027 0.031 Uiso 1 1 calc R . . . .
C03H C 0.7748(8) 0.7831(8) 0.6457(3) 0.0296(19) Uani 1 1 d . U . . .
H03H H 0.809631 0.830628 0.672179 0.036 Uiso 1 1 calc R . . . .
C03I C 1.2968(8) 1.3662(7) 0.5862(3) 0.0247(18) Uani 1 1 d . U . . .
H03I H 1.329353 1.440891 0.601939 0.030 Uiso 1 1 calc R . . . .
C03J C -0.3077(9) -0.0978(9) 0.9677(3) 0.033(2) Uani 1 1 d . U . . .
H03J H -0.300923 -0.130432 0.989562 0.039 Uiso 1 1 calc R . . . .
C03K C 0.8647(9) 0.4517(8) 0.5436(3) 0.030(2) Uani 1 1 d . U . . .
H03K H 0.932242 0.479837 0.531903 0.036 Uiso 1 1 calc R . . . .
C03L C 0.3967(10) 0.5317(8) 0.8243(4) 0.036(2) Uani 1 1 d . U . . .
H03L H 0.376479 0.513106 0.795249 0.043 Uiso 1 1 calc R . . . .
C03M C 0.9710(8) 1.0620(8) 0.6686(3) 0.0259(18) Uani 1 1 d . U . . .
H03M H 0.900602 1.035043 0.652836 0.031 Uiso 1 1 calc R . . . .
C03N C 1.0718(9) 0.7399(8) 0.5507(3) 0.031(2) Uani 1 1 d . U . . .
H03N H 1.077693 0.675144 0.541562 0.038 Uiso 1 1 calc R . . . .
C03O C -0.7840(9) -0.3742(8) 0.9139(4) 0.038(2) Uani 1 1 d . U . . .
H03O H -0.811001 -0.448045 0.898088 0.046 Uiso 1 1 calc R . . . .
C03P C 0.8245(8) 1.1237(8) 0.5471(3) 0.0256(18) Uani 1 1 d . U . . .
H03P H 0.824750 1.182529 0.536681 0.031 Uiso 1 1 calc R . . . .
C03Q C 0.2299(7) 0.5364(7) 0.6689(3) 0.0204(16) Uani 1 1 d . U . . .
C03R C 0.5168(9) 0.5096(8) 0.6667(3) 0.0290(19) Uani 1 1 d . U . . .
H03R H 0.493904 0.554460 0.655640 0.035 Uiso 1 1 calc R . . . .
C03S C 1.3304(8) 1.3436(8) 0.5481(3) 0.0284(19) Uani 1 1 d . U . . .
H03S H 1.385310 1.403692 0.537764 0.034 Uiso 1 1 calc R . . . .
C03T C 1.0033(10) 0.7605(8) 0.5269(3) 0.033(2) Uani 1 1 d . U . . .
H03T H 0.961705 0.709403 0.501607 0.040 Uiso 1 1 calc R . . . .
C03U C 1.1321(9) 0.8137(8) 0.5882(4) 0.034(2) Uani 1 1 d . U . . .
H03U H 1.179305 0.798981 0.604245 0.041 Uiso 1 1 calc R . . . .
C03V C 0.3270(9) 0.4607(7) 0.8478(3) 0.0292(18) Uani 1 1 d . U . . .
C03W C 0.6601(10) 0.3555(10) 0.5352(3) 0.044(3) Uani 1 1 d . U . . .
H03W H 0.590174 0.320390 0.518060 0.053 Uiso 1 1 calc R . . . .
C03X C 1.0851(10) 1.1197(9) 0.7344(3) 0.036(2) Uani 1 1 d . U . . .
H03X H 1.091062 1.129574 0.763533 0.043 Uiso 1 1 calc R . . . .
C03Y C 1.1809(9) 1.1486(10) 0.7151(3) 0.036(2) Uani 1 1 d . U . . .
H03Y H 1.251611 1.177966 0.730961 0.044 Uiso 1 1 calc R . . . .
C03Z C 0.6665(9) 0.3732(9) 0.5780(3) 0.035(2) Uani 1 1 d . U . . .
H03Z H 0.599553 0.345147 0.590097 0.042 Uiso 1 1 calc R . . . .
C040 C 1.0946(9) 0.6973(8) 0.6972(3) 0.033(2) Uani 1 1 d . U . . .
H040 H 1.167666 0.709925 0.694481 0.040 Uiso 1 1 calc R . . . .
C041 C 0.5255(8) 0.6564(8) 0.8847(4) 0.034(2) Uani 1 1 d . U . . .
H041 H 0.591735 0.724385 0.897262 0.040 Uiso 1 1 calc R . . . .
C042 C 0.4601(9) 0.5854(8) 0.9082(4) 0.034(2) Uani 1 1 d . U . . .
H042 H 0.482590 0.603724 0.937087 0.040 Uiso 1 1 calc R . . . .
C043 C 0.8280(9) 0.8482(8) 0.8256(4) 0.035(2) Uani 1 1 d . U . . .
H043 H 0.873752 0.924999 0.839027 0.042 Uiso 1 1 calc R . . . .
C044 C 0.7606(11) 0.3913(9) 0.5183(3) 0.042(3) Uani 1 1 d . U . . .
H044 H 0.758060 0.374484 0.489202 0.051 Uiso 1 1 calc R . . . .
C045 C 0.9818(9) 1.0769(8) 0.7113(3) 0.0290(19) Uani 1 1 d . U . . .
H045 H 0.917537 1.057421 0.724821 0.035 Uiso 1 1 calc R . . . .
C046 C 0.4942(9) 0.6284(9) 0.8422(4) 0.039(2) Uani 1 1 d . U . . .
H046 H 0.540473 0.676188 0.825635 0.046 Uiso 1 1 calc R . . . .
C1 C 0.4163(7) 0.9543(7) 0.5872(3) 0.0211(16) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti01 S003 2.427(3) . ?
Ti01 S006 2.410(3) . ?
Ti01 S008 2.449(3) . ?
Ti01 S00B 2.430(3) . ?
Ti01 S00E 2.414(3) . ?
Ti01 S00G 2.428(3) . ?
Ti02 S00A 2.443(3) . ?
Ti02 S00C 2.444(3) . ?
Ti02 S00D 2.427(3) . ?
Ti02 S00F 2.397(3) . ?
Ti02 S00H 2.420(3) . ?
Ti02 S00I 2.411(3) . ?
S003 C00Y 1.753(10) . ?
P004 C00P 1.808(9) . ?
P004 C00S 1.813(9) . ?
P004 C02F 1.803(9) . ?
P004 C02I 1.791(9) . ?
P005 C00V 1.787(9) . ?
P005 C012 1.793(9) . ?
P005 C01D 1.808(9) . ?
P005 C01G 1.784(10) . ?
S006 C00M 1.747(9) . ?
P007 C00L 1.811(10) . ?
P007 C017 1.820(10) . ?
P007 C01F 1.789(9) . ?
P007 C02Z 1.803(10) . ?
S008 C01H 1.741(10) . ?
P009 C016 1.775(9) . ?
P009 C01I 1.814(9) . ?
P009 C01S 1.788(9) . ?
P009 C02H 1.795(9) . ?
S00A C011 1.736(9) . ?
S00B C027 1.745(11) . ?
S00C C01U 1.765(10) . ?
S00D C036 1.764(10) . ?
S00E C03V 1.751(11) . ?
S00F C1 1.743(9) . ?
S00G C029 1.745(9) . ?
S00H C03Q 1.755(9) . ?
S00I C02C 1.742(10) . ?
C00K H00K 0.9500 . ?
C00K C016 1.398(12) . ?
C00K C01W 1.388(12) . ?
C00L C01V 1.411(13) . ?
C00L C039 1.368(14) . ?
C00M C01A 1.369(13) . ?
C00M C01H 1.420(13) . ?
C00N H00N 0.9500 . ?
C00N C00S 1.407(12) . ?
C00N C020 1.383(14) . ?
C00O H00O 0.9500 . ?
C00O C012 1.408(13) . ?
C00O C01L 1.364(13) . ?
C00P C01T 1.386(13) . ?
C00P C02M 1.404(13) . ?
C00Q H00Q 0.9500 . ?
C00Q C028 1.380(13) . ?
C00Q C02F 1.388(13) . ?
C00R H00R 0.9500 . ?
C00R C01J 1.398(13) . ?
C00R C01Z 1.387(13) . ?
C00S C00U 1.364(12) . ?
C00T H00T 0.9500 . ?
C00T C016 1.400(12) . ?
C00T C01B 1.367(12) . ?
C00U H00U 0.9500 . ?
C00U C02L 1.409(12) . ?
C00V C02S 1.407(14) . ?
C00V C02X 1.399(14) . ?
C00W H00W 0.9500 . ?
C00W C015 1.385(14) . ?
C00W C01T 1.389(14) . ?
C00X H00X 0.9500 . ?
C00X C020 1.380(14) . ?
C00X C02L 1.397(13) . ?
C00Y C029 1.418(13) . ?
C00Y C02A 1.396(13) . ?
C00Z H00Z 0.9500 . ?
C00Z C01S 1.361(13) . ?
C00Z C03A 1.414(13) . ?
C010 H010 0.9500 . ?
C010 C01H 1.404(13) . ?
C010 C02R 1.411(14) . ?
C011 C03C 1.429(12) . ?
C011 C03Q 1.407(13) . ?
C012 C019 1.387(12) . ?
C013 H013 0.9500 . ?
C013 C01F 1.403(13) . ?
C013 C01K 1.404(13) . ?
C014 H014 0.9500 . ?
C014 C021 1.394(13) . ?
C014 C02Z 1.379(14) . ?
C015 H015 0.9500 . ?
C015 C01N 1.379(14) . ?
C017 C025 1.364(14) . ?
C017 C02O 1.407(14) . ?
C018 H018 0.9500 . ?
C018 C02N 1.379(14) . ?
C018 C03J 1.374(15) . ?
C019 H019 0.9500 . ?
C019 C03I 1.385(13) . ?
C01A H01A 0.9500 . ?
C01A C022 1.428(14) . ?
C01B H01B 0.9500 . ?
C01B C02D 1.388(13) . ?
C01C H01C 0.9500 . ?
C01C C025 1.393(13) . ?
C01C C03B 1.392(15) . ?
C01D C037 1.408(14) . ?
C01D C03M 1.392(13) . ?
C01E H01E 0.9500 . ?
C01E C01I 1.427(12) . ?
C01E C02Y 1.399(14) . ?
C01F C01Z 1.385(14) . ?
C01G C01P 1.392(11) . ?
C01G C026 1.422(12) . ?
C01I C03D 1.341(13) . ?
C01J H01J 0.9500 . ?
C01J C01K 1.372(15) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C03S 1.372(14) . ?
C01M H01M 0.9500 . ?
C01M C01O 1.404(15) . ?
C01M C02J 1.392(14) . ?
C01N H01N 0.9500 . ?
C01N C02M 1.427(13) . ?
C01O H01O 0.9500 . ?
C01O C03C 1.387(14) . ?
C01P H01P 0.9500 . ?
C01P C03P 1.398(14) . ?
C01Q H01Q 0.9500 . ?
C01Q C02Y 1.366(14) . ?
C01Q C03R 1.385(14) . ?
C01R H01R 0.9500 . ?
C01R C028 1.407(15) . ?
C01R C034 1.343(16) . ?
C01S C03G 1.428(13) . ?
C01T H01T 0.9500 . ?
C01U C036 1.396(14) . ?
C01U C03H 1.410(14) . ?
C01V H01V 0.9500 . ?
C01V C02N 1.367(14) . ?
C01W H01W 0.9500 . ?
C01W C02D 1.379(14) . ?
C01X H01X 0.9500 . ?
C01X C024 1.388(14) . ?
C01X C02I 1.402(14) . ?
C01Y H01Y 0.9500 . ?
C01Y C02A 1.396(14) . ?
C01Y C038 1.383(15) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C02T 1.366(15) . ?
C022 H022 0.9500 . ?
C022 C02R 1.364(16) . ?
C023 H023 0.9500 . ?
C023 C02Q 1.390(14) . ?
C023 C03P 1.365(14) . ?
C024 H024 0.9500 . ?
C024 C033 1.422(15) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02Q 1.397(13) . ?
C027 C03V 1.397(15) . ?
C027 C042 1.421(14) . ?
C028 H028 0.9500 . ?
C029 C02U 1.374(13) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02T 1.374(16) . ?
C02B C02W 1.387(14) . ?
C02C C02E 1.413(13) . ?
C02C C1 1.410(14) . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9500 . ?
C02E C02K 1.368(15) . ?
C02F C03E 1.385(14) . ?
C02G H02G 0.9500 . ?
C02G C02H 1.396(13) . ?
C02G C03K 1.378(13) . ?
C02H C03Z 1.385(14) . ?
C02I C030 1.377(13) . ?
C02J H02J 0.9500 . ?
C02J C03Q 1.395(12) . ?
C02K H02K 0.9500 . ?
C02K C031 1.401(17) . ?
C02L H02L 0.9500 . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C03O 1.382(15) . ?
C02P H02P 0.9500 . ?
C02P C035 1.398(16) . ?
C02P C036 1.378(14) . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02S H02S 0.9500 . ?
C02S C03T 1.400(14) . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02U C038 1.399(14) . ?
C02V H02V 0.9500 . ?
C02V C031 1.396(15) . ?
C02V C1 1.367(13) . ?
C02W H02W 0.9500 . ?
C02W C02Z 1.394(14) . ?
C02X H02X 0.9500 . ?
C02X C03U 1.364(14) . ?
C02Y H02Y 0.9500 . ?
C030 H030 0.9500 . ?
C030 C043 1.392(14) . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C032 C035 1.428(18) . ?
C032 C03H 1.410(16) . ?
C033 H033 0.9500 . ?
C033 C043 1.373(16) . ?
C034 H034 0.9500 . ?
C034 C03E 1.392(15) . ?
C035 H035 0.9500 . ?
C037 H037 0.9500 . ?
C037 C03Y 1.382(14) . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C039 C03J 1.428(15) . ?
C03A H03A 0.9500 . ?
C03A C03F 1.379(16) . ?
C03B H03B 0.9500 . ?
C03B C03O 1.370(17) . ?
C03C H03C 0.9500 . ?
C03D H03D 0.9500 . ?
C03D C03R 1.388(14) . ?
C03E H03E 0.9500 . ?
C03F H03F 0.9500 . ?
C03F C040 1.380(16) . ?
C03G H03G 0.9500 . ?
C03G C040 1.431(14) . ?
C03H H03H 0.9500 . ?
C03I H03I 0.9500 . ?
C03I C03S 1.402(14) . ?
C03J H03J 0.9500 . ?
C03K H03K 0.9500 . ?
C03K C044 1.408(16) . ?
C03L H03L 0.9500 . ?
C03L C03V 1.388(15) . ?
C03L C046 1.373(16) . ?
C03M H03M 0.9500 . ?
C03M C045 1.395(13) . ?
C03N H03N 0.9500 . ?
C03N C03T 1.385(16) . ?
C03N C03U 1.398(16) . ?
C03O H03O 0.9500 . ?
C03P H03P 0.9500 . ?
C03R H03R 0.9500 . ?
C03S H03S 0.9500 . ?
C03T H03T 0.9500 . ?
C03U H03U 0.9500 . ?
C03W H03W 0.9500 . ?
C03W C03Z 1.396(15) . ?
C03W C044 1.408(17) . ?
C03X H03X 0.9500 . ?
C03X C03Y 1.404(16) . ?
C03X C045 1.386(15) . ?
C03Y H03Y 0.9500 . ?
C03Z H03Z 0.9500 . ?
C040 H040 0.9500 . ?
C041 H041 0.9500 . ?
C041 C042 1.367(15) . ?
C041 C046 1.392(18) . ?
C042 H042 0.9500 . ?
C043 H043 0.9500 . ?
C044 H044 0.9500 . ?
C045 H045 0.9500 . ?
C046 H046 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
S003 Ti01 S008 159.50(10) . . ?
S003 Ti01 S00B 106.55(10) . . ?
S003 Ti01 S00G 82.83(9) . . ?
S006 Ti01 S003 84.60(9) . . ?
S006 Ti01 S008 82.21(9) . . ?
S006 Ti01 S00B 162.94(10) . . ?
S006 Ti01 S00E 85.49(10) . . ?
S006 Ti01 S00G 106.82(10) . . ?
S00B Ti01 S008 90.08(10) . . ?
S00E Ti01 S003 88.19(10) . . ?
S00E Ti01 S008 106.28(10) . . ?
S00E Ti01 S00B 82.08(10) . . ?
S00E Ti01 S00G 163.91(11) . . ?
S00G Ti01 S008 86.03(9) . . ?
S00G Ti01 S00B 87.69(10) . . ?
S00A Ti02 S00C 158.52(10) . . ?
S00D Ti02 S00A 86.67(9) . . ?
S00D Ti02 S00C 82.33(10) . . ?
S00F Ti02 S00A 89.87(9) . . ?
S00F Ti02 S00C 106.48(10) . . ?
S00F Ti02 S00D 81.15(9) . . ?
S00F Ti02 S00H 167.20(11) . . ?
S00F Ti02 S00I 82.50(9) . . ?
S00H Ti02 S00A 81.90(9) . . ?
S00H Ti02 S00C 84.03(9) . . ?
S00H Ti02 S00D 107.98(9) . . ?
S00I Ti02 S00A 105.21(10) . . ?
S00I Ti02 S00C 90.95(10) . . ?
S00I Ti02 S00D 159.73(10) . . ?
S00I Ti02 S00H 90.18(9) . . ?
C00Y S003 Ti01 106.8(3) . . ?
C00P P004 C00S 111.4(4) . . ?
C02F P004 C00P 107.7(4) . . ?
C02F P004 C00S 109.1(4) . . ?
C02I P004 C00P 108.1(4) . . ?
C02I P004 C00S 110.0(4) . . ?
C02I P004 C02F 110.4(4) . . ?
C00V P005 C012 109.8(4) . . ?
C00V P005 C01D 108.3(4) . . ?
C012 P005 C01D 109.7(4) . . ?
C01G P005 C00V 111.7(4) . . ?
C01G P005 C012 108.7(4) . . ?
C01G P005 C01D 108.6(4) . . ?
C00M S006 Ti01 108.8(3) . . ?
C00L P007 C017 109.5(4) . . ?
C01F P007 C00L 110.9(4) . . ?
C01F P007 C017 111.0(5) . . ?
C01F P007 C02Z 108.6(4) . . ?
C02Z P007 C00L 108.3(5) . . ?
C02Z P007 C017 108.4(5) . . ?
C01H S008 Ti01 107.5(3) . . ?
C016 P009 C01I 108.9(4) . . ?
C016 P009 C01S 111.8(4) . . ?
C016 P009 C02H 109.8(4) . . ?
C01S P009 C01I 109.4(4) . . ?
C01S P009 C02H 110.0(4) . . ?
C02H P009 C01I 106.9(4) . . ?
C011 S00A Ti02 107.5(3) . . ?
C027 S00B Ti01 107.7(4) . . ?
C01U S00C Ti02 107.5(3) . . ?
C036 S00D Ti02 108.1(3) . . ?
C03V S00E Ti01 108.7(4) . . ?
C1 S00F Ti02 108.7(3) . . ?
C029 S00G Ti01 107.5(3) . . ?
C03Q S00H Ti02 108.5(3) . . ?
C02C S00I Ti02 108.0(3) . . ?
C016 C00K H00K 120.3 . . ?
C01W C00K H00K 120.3 . . ?
C01W C00K C016 119.4(8) . . ?
C01V C00L P007 119.0(7) . . ?
C039 C00L P007 119.6(7) . . ?
C039 C00L C01V 121.2(9) . . ?
C01A C00M S006 120.5(7) . . ?
C01A C00M C01H 119.2(8) . . ?
C01H C00M S006 120.1(7) . . ?
C00S C00N H00N 120.2 . . ?
C020 C00N H00N 120.2 . . ?
C020 C00N C00S 119.6(9) . . ?
C012 C00O H00O 120.2 . . ?
C01L C00O H00O 120.2 . . ?
C01L C00O C012 119.5(8) . . ?
C01T C00P P004 119.4(7) . . ?
C01T C00P C02M 120.6(8) . . ?
C02M C00P P004 120.0(7) . . ?
C028 C00Q H00Q 120.0 . . ?
C028 C00Q C02F 120.0(9) . . ?
C02F C00Q H00Q 120.0 . . ?
C01J C00R H00R 120.2 . . ?
C01Z C00R H00R 120.2 . . ?
C01Z C00R C01J 119.6(9) . . ?
C00N C00S P004 118.7(7) . . ?
C00U C00S P004 120.4(7) . . ?
C00U C00S C00N 120.5(9) . . ?
C016 C00T H00T 120.0 . . ?
C01B C00T H00T 120.0 . . ?
C01B C00T C016 120.0(8) . . ?
C00S C00U H00U 119.8 . . ?
C00S C00U C02L 120.5(8) . . ?
C02L C00U H00U 119.8 . . ?
C02S C00V P005 119.1(7) . . ?
C02X C00V P005 119.5(7) . . ?
C02X C00V C02S 121.4(8) . . ?
C015 C00W H00W 120.4 . . ?
C015 C00W C01T 119.2(9) . . ?
C01T C00W H00W 120.4 . . ?
C020 C00X H00X 119.2 . . ?
C020 C00X C02L 121.6(9) . . ?
C02L C00X H00X 119.2 . . ?
C029 C00Y S003 121.1(7) . . ?
C02A C00Y S003 119.5(7) . . ?
C02A C00Y C029 119.4(9) . . ?
C01S C00Z H00Z 120.2 . . ?
C01S C00Z C03A 119.6(9) . . ?
C03A C00Z H00Z 120.2 . . ?
C01H C010 H010 118.5 . . ?
C01H C010 C02R 123.1(9) . . ?
C02R C010 H010 118.5 . . ?
C03C C011 S00A 121.0(7) . . ?
C03Q C011 S00A 121.4(7) . . ?
C03Q C011 C03C 117.6(8) . . ?
C00O C012 P005 120.3(6) . . ?
C019 C012 P005 120.0(7) . . ?
C019 C012 C00O 119.4(8) . . ?
C01F C013 H013 120.5 . . ?
C01F C013 C01K 119.0(9) . . ?
C01K C013 H013 120.5 . . ?
C021 C014 H014 120.5 . . ?
C02Z C014 H014 120.5 . . ?
C02Z C014 C021 119.0(9) . . ?
C00W C015 H015 119.3 . . ?
C01N C015 C00W 121.4(9) . . ?
C01N C015 H015 119.3 . . ?
C00K C016 P009 120.8(6) . . ?
C00K C016 C00T 119.8(8) . . ?
C00T C016 P009 119.1(7) . . ?
C025 C017 P007 120.8(7) . . ?
C025 C017 C02O 122.1(9) . . ?
C02O C017 P007 116.9(8) . . ?
C02N C018 H018 120.7 . . ?
C03J C018 H018 120.7 . . ?
C03J C018 C02N 118.6(9) . . ?
C012 C019 H019 119.6 . . ?
C03I C019 C012 120.9(9) . . ?
C03I C019 H019 119.6 . . ?
C00M C01A H01A 118.3 . . ?
C00M C01A C022 123.4(9) . . ?
C022 C01A H01A 118.3 . . ?
C00T C01B H01B 119.8 . . ?
C00T C01B C02D 120.4(8) . . ?
C02D C01B H01B 119.8 . . ?
C025 C01C H01C 120.5 . . ?
C03B C01C H01C 120.5 . . ?
C03B C01C C025 119.0(10) . . ?
C037 C01D P005 118.6(7) . . ?
C03M C01D P005 120.1(7) . . ?
C03M C01D C037 121.2(9) . . ?
C01I C01E H01E 120.5 . . ?
C02Y C01E H01E 120.5 . . ?
C02Y C01E C01I 119.0(8) . . ?
C013 C01F P007 118.6(7) . . ?
C01Z C01F P007 120.9(7) . . ?
C01Z C01F C013 120.2(8) . . ?
C01P C01G P005 121.5(7) . . ?
C01P C01G C026 117.5(9) . . ?
C026 C01G P005 120.7(6) . . ?
C00M C01H S008 120.7(7) . . ?
C010 C01H S008 122.1(7) . . ?
C010 C01H C00M 117.0(8) . . ?
C01E C01I P009 118.9(7) . . ?
C03D C01I P009 121.4(7) . . ?
C03D C01I C01E 119.7(9) . . ?
C00R C01J H01J 119.8 . . ?
C01K C01J C00R 120.4(9) . . ?
C01K C01J H01J 119.8 . . ?
C013 C01K H01K 119.8 . . ?
C01J C01K C013 120.3(9) . . ?
C01J C01K H01K 119.8 . . ?
C00O C01L H01L 119.4 . . ?
C00O C01L C03S 121.1(9) . . ?
C03S C01L H01L 119.4 . . ?
C01O C01M H01M 120.3 . . ?
C02J C01M H01M 120.3 . . ?
C02J C01M C01O 119.4(9) . . ?
C015 C01N H01N 120.0 . . ?
C015 C01N C02M 119.9(9) . . ?
C02M C01N H01N 120.0 . . ?
C01M C01O H01O 120.2 . . ?
C03C C01O C01M 119.6(9) . . ?
C03C C01O H01O 120.2 . . ?
C01G C01P H01P 119.6 . . ?
C01G C01P C03P 120.7(9) . . ?
C03P C01P H01P 119.6 . . ?
C02Y C01Q H01Q 119.8 . . ?
C02Y C01Q C03R 120.4(9) . . ?
C03R C01Q H01Q 119.8 . . ?
C028 C01R H01R 120.1 . . ?
C034 C01R H01R 120.1 . . ?
C034 C01R C028 119.9(10) . . ?
C00Z C01S P009 121.0(7) . . ?
C00Z C01S C03G 120.1(8) . . ?
C03G C01S P009 118.7(7) . . ?
C00P C01T C00W 120.9(9) . . ?
C00P C01T H01T 119.6 . . ?
C00W C01T H01T 119.6 . . ?
C036 C01U S00C 120.5(7) . . ?
C036 C01U C03H 119.4(9) . . ?
C03H C01U S00C 119.9(8) . . ?
C00L C01V H01V 120.5 . . ?
C02N C01V C00L 119.1(9) . . ?
C02N C01V H01V 120.5 . . ?
C00K C01W H01W 119.9 . . ?
C02D C01W C00K 120.3(9) . . ?
C02D C01W H01W 119.9 . . ?
C024 C01X H01X 119.3 . . ?
C024 C01X C02I 121.5(9) . . ?
C02I C01X H01X 119.3 . . ?
C02A C01Y H01Y 119.8 . . ?
C038 C01Y H01Y 119.8 . . ?
C038 C01Y C02A 120.4(9) . . ?
C00R C01Z H01Z 119.9 . . ?
C01F C01Z C00R 120.2(9) . . ?
C01F C01Z H01Z 119.9 . . ?
C00N C020 H020 120.2 . . ?
C00X C020 C00N 119.6(9) . . ?
C00X C020 H020 120.2 . . ?
C014 C021 H021 119.5 . . ?
C02T C021 C014 121.1(10) . . ?
C02T C021 H021 119.5 . . ?
C01A C022 H022 121.0 . . ?
C02R C022 C01A 117.9(9) . . ?
C02R C022 H022 121.0 . . ?
C02Q C023 H023 119.1 . . ?
C03P C023 H023 119.1 . . ?
C03P C023 C02Q 121.8(9) . . ?
C01X C024 H024 121.5 . . ?
C01X C024 C033 116.9(10) . . ?
C033 C024 H024 121.5 . . ?
C017 C025 C01C 119.6(9) . . ?
C017 C025 H025 120.2 . . ?
C01C C025 H025 120.2 . . ?
C01G C026 H026 119.1 . . ?
C02Q C026 C01G 121.8(8) . . ?
C02Q C026 H026 119.1 . . ?
C03V C027 S00B 121.4(7) . . ?
C03V C027 C042 118.1(10) . . ?
C042 C027 S00B 120.5(9) . . ?
C00Q C028 C01R 119.4(10) . . ?
C00Q C028 H028 120.3 . . ?
C01R C028 H028 120.3 . . ?
C00Y C029 S00G 120.5(7) . . ?
C02U C029 S00G 119.3(7) . . ?
C02U C029 C00Y 120.2(8) . . ?
C00Y C02A H02A 120.2 . . ?
C01Y C02A C00Y 119.7(9) . . ?
C01Y C02A H02A 120.2 . . ?
C02T C02B H02B 120.1 . . ?
C02T C02B C02W 119.8(10) . . ?
C02W C02B H02B 120.1 . . ?
C02E C02C S00I 121.2(8) . . ?
C1 C02C S00I 120.6(7) . . ?
C1 C02C C02E 118.1(9) . . ?
C01B C02D H02D 119.9 . . ?
C01W C02D C01B 120.2(8) . . ?
C01W C02D H02D 119.9 . . ?
C02C C02E H02E 119.8 . . ?
C02K C02E C02C 120.4(10) . . ?
C02K C02E H02E 119.8 . . ?
C00Q C02F P004 119.5(7) . . ?
C03E C02F P004 119.8(8) . . ?
C03E C02F C00Q 120.2(9) . . ?
C02H C02G H02G 119.5 . . ?
C03K C02G H02G 119.5 . . ?
C03K C02G C02H 120.9(9) . . ?
C02G C02H P009 121.1(7) . . ?
C03Z C02H P009 119.0(7) . . ?
C03Z C02H C02G 119.6(8) . . ?
C01X C02I P004 119.3(7) . . ?
C030 C02I P004 120.4(8) . . ?
C030 C02I C01X 120.1(9) . . ?
C01M C02J H02J 119.3 . . ?
C01M C02J C03Q 121.4(10) . . ?
C03Q C02J H02J 119.3 . . ?
C02E C02K H02K 119.5 . . ?
C02E C02K C031 121.1(9) . . ?
C031 C02K H02K 119.5 . . ?
C00U C02L H02L 121.0 . . ?
C00X C02L C00U 118.0(8) . . ?
C00X C02L H02L 121.0 . . ?
C00P C02M C01N 118.1(9) . . ?
C00P C02M H02M 121.0 . . ?
C01N C02M H02M 121.0 . . ?
C018 C02N H02N 119.0 . . ?
C01V C02N C018 121.9(9) . . ?
C01V C02N H02N 119.0 . . ?
C017 C02O H02O 121.4 . . ?
C03O C02O C017 117.2(10) . . ?
C03O C02O H02O 121.4 . . ?
C035 C02P H02P 119.4 . . ?
C036 C02P H02P 119.4 . . ?
C036 C02P C035 121.3(11) . . ?
C023 C02Q C026 117.8(9) . . ?
C023 C02Q H02Q 121.1 . . ?
C026 C02Q H02Q 121.1 . . ?
C010 C02R H02R 120.3 . . ?
C022 C02R C010 119.4(9) . . ?
C022 C02R H02R 120.3 . . ?
C00V C02S H02S 120.9 . . ?
C03T C02S C00V 118.1(9) . . ?
C03T C02S H02S 120.9 . . ?
C021 C02T C02B 120.2(10) . . ?
C021 C02T H02T 119.9 . . ?
C02B C02T H02T 119.9 . . ?
C029 C02U H02U 120.0 . . ?
C029 C02U C038 120.0(9) . . ?
C038 C02U H02U 120.0 . . ?
C031 C02V H02V 119.4 . . ?
C1 C02V H02V 119.4 . . ?
C1 C02V C031 121.2(10) . . ?
C02B C02W H02W 120.0 . . ?
C02B C02W C02Z 120.1(10) . . ?
C02Z C02W H02W 120.0 . . ?
C00V C02X H02X 120.4 . . ?
C03U C02X C00V 119.2(10) . . ?
C03U C02X H02X 120.4 . . ?
C01E C02Y H02Y 120.1 . . ?
C01Q C02Y C01E 119.7(9) . . ?
C01Q C02Y H02Y 120.1 . . ?
C014 C02Z P007 121.7(8) . . ?
C014 C02Z C02W 119.9(9) . . ?
C02W C02Z P007 118.3(7) . . ?
C02I C030 H030 120.2 . . ?
C02I C030 C043 119.7(10) . . ?
C043 C030 H030 120.2 . . ?
C02K C031 H031 120.8 . . ?
C02V C031 C02K 118.5(9) . . ?
C02V C031 H031 120.8 . . ?
C035 C032 H032 121.8 . . ?
C03H C032 H032 121.8 . . ?
C03H C032 C035 116.4(10) . . ?
C024 C033 H033 119.2 . . ?
C043 C033 C024 121.6(9) . . ?
C043 C033 H033 119.2 . . ?
C01R C034 H034 119.2 . . ?
C01R C034 C03E 121.7(10) . . ?
C03E C034 H034 119.2 . . ?
C02P C035 C032 120.9(10) . . ?
C02P C035 H035 119.6 . . ?
C032 C035 H035 119.6 . . ?
C01U C036 S00D 120.7(8) . . ?
C02P C036 S00D 119.4(8) . . ?
C02P C036 C01U 119.8(9) . . ?
C01D C037 H037 120.2 . . ?
C03Y C037 C01D 119.5(10) . . ?
C03Y C037 H037 120.2 . . ?
C01Y C038 C02U 120.2(9) . . ?
C01Y C038 H038 119.9 . . ?
C02U C038 H038 119.9 . . ?
C00L C039 H039 121.2 . . ?
C00L C039 C03J 117.5(10) . . ?
C03J C039 H039 121.2 . . ?
C00Z C03A H03A 119.7 . . ?
C03F C03A C00Z 120.5(9) . . ?
C03F C03A H03A 119.7 . . ?
C01C C03B H03B 119.7 . . ?
C03O C03B C01C 120.6(9) . . ?
C03O C03B H03B 119.7 . . ?
C011 C03C H03C 119.2 . . ?
C01O C03C C011 121.6(9) . . ?
C01O C03C H03C 119.2 . . ?
C01I C03D H03D 119.5 . . ?
C01I C03D C03R 121.0(9) . . ?
C03R C03D H03D 119.5 . . ?
C02F C03E C034 118.8(10) . . ?
C02F C03E H03E 120.6 . . ?
C034 C03E H03E 120.6 . . ?
C03A C03F H03F 119.1 . . ?
C03A C03F C040 121.8(9) . . ?
C040 C03F H03F 119.1 . . ?
C01S C03G H03G 120.1 . . ?
C01S C03G C040 119.8(9) . . ?
C040 C03G H03G 120.1 . . ?
C01U C03H C032 122.2(10) . . ?
C01U C03H H03H 118.9 . . ?
C032 C03H H03H 118.9 . . ?
C019 C03I H03I 120.7 . . ?
C019 C03I C03S 118.6(8) . . ?
C03S C03I H03I 120.7 . . ?
C018 C03J C039 121.7(9) . . ?
C018 C03J H03J 119.2 . . ?
C039 C03J H03J 119.2 . . ?
C02G C03K H03K 120.5 . . ?
C02G C03K C044 118.9(9) . . ?
C044 C03K H03K 120.5 . . ?
C03V C03L H03L 119.4 . . ?
C046 C03L H03L 119.4 . . ?
C046 C03L C03V 121.2(12) . . ?
C01D C03M H03M 120.8 . . ?
C01D C03M C045 118.4(9) . . ?
C045 C03M H03M 120.8 . . ?
C03T C03N H03N 119.8 . . ?
C03T C03N C03U 120.4(9) . . ?
C03U C03N H03N 119.8 . . ?
C02O C03O H03O 119.2 . . ?
C03B C03O C02O 121.5(10) . . ?
C03B C03O H03O 119.2 . . ?
C01P C03P H03P 119.9 . . ?
C023 C03P C01P 120.2(8) . . ?
C023 C03P H03P 119.9 . . ?
C011 C03Q S00H 119.8(7) . . ?
C02J C03Q S00H 119.9(7) . . ?
C02J C03Q C011 120.3(8) . . ?
C01Q C03R C03D 120.0(9) . . ?
C01Q C03R H03R 120.0 . . ?
C03D C03R H03R 120.0 . . ?
C01L C03S C03I 120.5(8) . . ?
C01L C03S H03S 119.7 . . ?
C03I C03S H03S 119.7 . . ?
C02S C03T H03T 119.9 . . ?
C03N C03T C02S 120.2(10) . . ?
C03N C03T H03T 119.9 . . ?
C02X C03U C03N 120.7(10) . . ?
C02X C03U H03U 119.7 . . ?
C03N C03U H03U 119.7 . . ?
C027 C03V S00E 119.9(8) . . ?
C03L C03V S00E 120.5(9) . . ?
C03L C03V C027 119.6(10) . . ?
C03Z C03W H03W 121.1 . . ?
C03Z C03W C044 117.8(10) . . ?
C044 C03W H03W 121.1 . . ?
C03Y C03X H03X 119.8 . . ?
C045 C03X H03X 119.8 . . ?
C045 C03X C03Y 120.4(9) . . ?
C037 C03Y C03X 119.5(10) . . ?
C037 C03Y H03Y 120.2 . . ?
C03X C03Y H03Y 120.2 . . ?
C02H C03Z C03W 121.4(10) . . ?
C02H C03Z H03Z 119.3 . . ?
C03W C03Z H03Z 119.3 . . ?
C03F C040 C03G 117.9(10) . . ?
C03F C040 H040 121.1 . . ?
C03G C040 H040 121.1 . . ?
C042 C041 H041 120.2 . . ?
C042 C041 C046 119.5(10) . . ?
C046 C041 H041 120.2 . . ?
C027 C042 H042 119.4 . . ?
C041 C042 C027 121.3(11) . . ?
C041 C042 H042 119.4 . . ?
C030 C043 H043 119.9 . . ?
C033 C043 C030 120.2(9) . . ?
C033 C043 H043 119.9 . . ?
C03K C044 C03W 121.1(10) . . ?
C03K C044 H044 119.4 . . ?
C03W C044 H044 119.4 . . ?
C03M C045 H045 119.6 . . ?
C03X C045 C03M 120.8(10) . . ?
C03X C045 H045 119.6 . . ?
C03L C046 C041 120.1(11) . . ?
C03L C046 H046 119.9 . . ?
C041 C046 H046 119.9 . . ?
C02C C1 S00F 119.9(7) . . ?
C02V C1 S00F 119.4(8) . . ?
C02V C1 C02C 120.6(9) . . ?

_olex2_exptl_crystal_mounting_method 'Mounted under paratone oil'
_olex2_submission_original_sample_id 'Compound 5'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.741(2)
2 0.259(2)

####################################################################### 
# 
# 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_jz6081_0m
_audit_block_doi                 10.5517/ccdc.csd.cc210dbt
_database_code_depnum_ccdc_archive 'CCDC 1877215'
loop_
_audit_author_name
_audit_author_address
'Majed Fataftah'
;Northwestern University
United States of America
;
_audit_update_record             
;
2018-11-05 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;
_audit_creation_date             2018-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
'tetraphenyl phosphonium titanium tis(diselenocatecholate)'
_chemical_formula_moiety         'C18 H12 Se6 V, 2(C24 H20 P)'
_chemical_formula_sum            'C66 H52 P2 Se6 V'
_chemical_formula_weight         1431.71
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      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                   25.121(3)
_cell_length_b                   13.7709(16)
_cell_length_c                   17.8697(19)
_cell_angle_alpha                90
_cell_angle_beta                 113.957(6)
_cell_angle_gamma                90
_cell_volume                     5649.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5487
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.659
_exptl_absorpt_coefficient_mu    4.140
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1070 before and 0.0704 after correction. The Ratio of minimum to maximum transmission is 0.6377. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2820
_exptl_crystal_preparation       
'VOacac2, Ph4PBr, dithiocatechol, and Et3N combined in MeCN and refluxed overnight'
_exptl_crystal_recrystallization_method 
'Crystallized by diffusion of Et2O into MeCN'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25462
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.324
_diffrn_reflns_theta_min         1.724
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_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_special_details          none
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4427
_reflns_number_total             5664
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.118
_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     339
_refine_ls_number_reflns         5664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.035
_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)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          none
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.48912(2) 0.08282(3) 0.33641(2) 0.01714(11) Uani 1 1 d . . . . .
Se02 Se 0.59377(2) 0.23563(3) 0.37058(2) 0.01577(11) Uani 1 1 d . . . . .
Se03 Se 0.54626(2) 0.32383(3) 0.18051(2) 0.01651(11) Uani 1 1 d . . . . .
V004 V 0.500000 0.21595(6) 0.250000 0.0139(2) Uani 1 2 d S T P . .
P005 P 0.68372(4) 0.71077(7) 0.33153(6) 0.0139(2) Uani 1 1 d . . . . .
C006 C 0.62482(16) 0.3446(3) 0.2566(2) 0.0157(8) Uani 1 1 d . . . . .
C007 C 0.78089(16) 0.6023(3) 0.4285(2) 0.0164(8) Uani 1 1 d . . . . .
H007 H 0.761980 0.592824 0.464416 0.020 Uiso 1 1 calc R . . . .
C008 C 0.49828(17) -0.0354(3) 0.2879(2) 0.0185(8) Uani 1 1 d . . . . .
C009 C 0.75341(16) 0.6544(3) 0.3563(2) 0.0152(8) Uani 1 1 d . . . . .
C00A C 0.64396(16) 0.3094(3) 0.3367(2) 0.0146(8) Uani 1 1 d . . . . .
C00B C 0.74974(16) 0.8793(3) 0.3840(2) 0.0151(8) Uani 1 1 d . . . . .
H00B H 0.783202 0.839179 0.398396 0.018 Uiso 1 1 calc R . . . .
C00C C 0.59003(16) 0.5780(3) 0.4793(2) 0.0206(9) Uani 1 1 d . . . . .
H00C H 0.569690 0.550295 0.508779 0.025 Uiso 1 1 calc R . . . .
C00D C 0.63999(16) 0.5584(3) 0.3910(2) 0.0184(8) Uani 1 1 d . . . . .
H00D H 0.654749 0.517796 0.360884 0.022 Uiso 1 1 calc R . . . .
C00E C 0.78164(17) 0.6682(3) 0.3033(2) 0.0176(8) Uani 1 1 d . . . . .
H00E H 0.762823 0.702936 0.253438 0.021 Uiso 1 1 calc R . . . .
C00F C 0.69424(16) 0.8390(3) 0.3504(2) 0.0138(8) Uani 1 1 d . . . . .
C00G C 0.60992(17) 0.5184(3) 0.4329(2) 0.0201(9) Uani 1 1 d . . . . .
H00G H 0.602715 0.450460 0.430179 0.024 Uiso 1 1 calc R . . . .
C00H C 0.75561(17) 0.9788(3) 0.3962(2) 0.0190(8) Uani 1 1 d . . . . .
H00H H 0.793310 1.007232 0.418149 0.023 Uiso 1 1 calc R . . . .
C00I C 0.49871(16) -0.1241(3) 0.3271(3) 0.0232(9) Uani 1 1 d . . . . .
H00I H 0.498116 -0.124578 0.379915 0.028 Uiso 1 1 calc R . . . .
C00J C 0.62851(16) 0.7172(3) 0.4387(2) 0.0163(8) Uani 1 1 d . . . . .
H00J H 0.634429 0.785458 0.439949 0.020 Uiso 1 1 calc R . . . .
C00K C 0.59974(16) 0.6170(3) 0.1970(2) 0.0199(9) Uani 1 1 d . . . . .
H00K H 0.598246 0.569573 0.234742 0.024 Uiso 1 1 calc R . . . .
C00L C 0.63737(16) 0.6957(3) 0.2247(2) 0.0176(8) Uani 1 1 d . . . . .
C00M C 0.64888(15) 0.6587(3) 0.3927(2) 0.0139(8) Uani 1 1 d . . . . .
C00N C 0.70158(16) 0.3236(3) 0.3917(2) 0.0185(8) Uani 1 1 d . . . . .
H00N H 0.714436 0.299147 0.445903 0.022 Uiso 1 1 calc R . . . .
C00O C 0.64495(17) 0.8976(3) 0.3286(2) 0.0179(8) Uani 1 1 d . . . . .
H00O H 0.607118 0.869887 0.304289 0.021 Uiso 1 1 calc R . . . .
C00P C 0.66398(17) 0.3944(3) 0.2334(2) 0.0179(8) Uani 1 1 d . . . . .
H00P H 0.651517 0.418230 0.178988 0.021 Uiso 1 1 calc R . . . .
C00Q C 0.86369(17) 0.5786(3) 0.3957(2) 0.0194(9) Uani 1 1 d . . . . .
H00Q H 0.901392 0.552139 0.409250 0.023 Uiso 1 1 calc R . . . .
C00R C 0.83675(17) 0.6311(3) 0.3241(2) 0.0195(9) Uani 1 1 d . . . . .
H00R H 0.856360 0.641577 0.289218 0.023 Uiso 1 1 calc R . . . .
C00S C 0.49999(18) -0.2107(3) 0.2886(3) 0.0270(10) Uani 1 1 d . . . . .
H00S H 0.500858 -0.270605 0.315455 0.032 Uiso 1 1 calc R . . . .
C00T C 0.72126(17) 0.4097(3) 0.2892(2) 0.0205(9) Uani 1 1 d . . . . .
H00T H 0.747283 0.445276 0.273053 0.025 Uiso 1 1 calc R . . . .
C00U C 0.83587(17) 0.5645(3) 0.4478(2) 0.0188(8) Uani 1 1 d . . . . .
H00U H 0.854666 0.528584 0.496942 0.023 Uiso 1 1 calc R . . . .
C00V C 0.70708(17) 1.0366(3) 0.3766(2) 0.0181(8) Uani 1 1 d . . . . .
H00V H 0.711602 1.104555 0.386314 0.022 Uiso 1 1 calc R . . . .
C00W C 0.56434(17) 0.6078(3) 0.1142(2) 0.0235(9) Uani 1 1 d . . . . .
H00W H 0.538537 0.554084 0.095526 0.028 Uiso 1 1 calc R . . . .
C00X C 0.59965(16) 0.6771(3) 0.4829(2) 0.0183(8) Uani 1 1 d . . . . .
H00X H 0.586587 0.717219 0.515242 0.022 Uiso 1 1 calc R . . . .
C00Y C 0.63910(18) 0.7646(3) 0.1684(2) 0.0238(9) Uani 1 1 d . . . . .
H00Y H 0.664626 0.818659 0.186670 0.029 Uiso 1 1 calc R . . . .
C00Z C 0.65165(17) 0.9966(3) 0.3427(2) 0.0200(9) Uani 1 1 d . . . . .
H00Z H 0.618389 1.037029 0.329261 0.024 Uiso 1 1 calc R . . . .
C010 C 0.74034(17) 0.3732(3) 0.3681(2) 0.0205(9) Uani 1 1 d . . . . .
H010 H 0.779640 0.382087 0.405767 0.025 Uiso 1 1 calc R . . . .
C011 C 0.56634(18) 0.6759(3) 0.0588(2) 0.0266(10) Uani 1 1 d . . . . .
H011 H 0.542177 0.669263 0.002158 0.032 Uiso 1 1 calc R . . . .
C012 C 0.60393(19) 0.7542(3) 0.0866(2) 0.0307(11) Uani 1 1 d . . . . .
H012 H 0.605402 0.801357 0.048660 0.037 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se01 V004 2.4825(7) . ?
Se01 C008 1.902(4) . ?
Se02 V004 2.4785(5) . ?
Se02 C00A 1.899(4) . ?
Se03 V004 2.5043(6) . ?
Se03 C006 1.909(4) . ?
P005 C009 1.798(4) . ?
P005 C00F 1.796(4) . ?
P005 C00L 1.799(4) . ?
P005 C00M 1.803(4) . ?
C006 C00A 1.399(5) . ?
C006 C00P 1.394(5) . ?
C007 C009 1.390(5) . ?
C007 C00U 1.383(5) . ?
C008 C008 1.391(8) 2_655 ?
C008 C00I 1.406(5) . ?
C009 C00E 1.408(5) . ?
C00A C00N 1.395(5) . ?
C00B C00F 1.390(5) . ?
C00B C00H 1.386(5) . ?
C00C C00G 1.397(5) . ?
C00C C00X 1.382(5) . ?
C00D C00G 1.376(5) . ?
C00D C00M 1.397(5) . ?
C00E C00R 1.378(5) . ?
C00F C00O 1.395(5) . ?
C00H C00V 1.377(5) . ?
C00I C00S 1.385(6) . ?
C00J C00M 1.390(5) . ?
C00J C00X 1.384(5) . ?
C00K C00L 1.390(5) . ?
C00K C00W 1.389(5) . ?
C00L C00Y 1.396(5) . ?
C00N C010 1.387(5) . ?
C00O C00Z 1.384(5) . ?
C00P C00T 1.394(5) . ?
C00Q C00R 1.384(5) . ?
C00Q C00U 1.385(5) . ?
C00S C00S 1.378(9) 2_655 ?
C00T C010 1.387(5) . ?
C00V C00Z 1.387(5) . ?
C00W C011 1.380(6) . ?
C00Y C012 1.374(5) . ?
C011 C012 1.386(6) . ?

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
C008 Se01 V004 106.51(12) . . ?
C00A Se02 V004 107.51(11) . . ?
C006 Se03 V004 106.82(11) . . ?
Se01 V004 Se01 84.79(3) . 2_655 ?
Se01 V004 Se03 86.517(15) 2_655 . ?
Se01 V004 Se03 159.55(2) 2_655 2_655 ?
Se01 V004 Se03 159.55(2) . . ?
Se01 V004 Se03 86.517(15) . 2_655 ?
Se02 V004 Se01 108.40(2) 2_655 . ?
Se02 V004 Se01 81.132(17) . . ?
Se02 V004 Se01 81.131(17) 2_655 2_655 ?
Se02 V004 Se01 108.40(2) . 2_655 ?
Se02 V004 Se02 167.45(4) . 2_655 ?
Se02 V004 Se03 88.431(19) . 2_655 ?
Se02 V004 Se03 88.43(2) 2_655 . ?
Se02 V004 Se03 84.125(19) 2_655 2_655 ?
Se02 V004 Se03 84.124(19) . . ?
Se03 V004 Se03 107.23(4) 2_655 . ?
C009 P005 C00L 110.92(17) . . ?
C009 P005 C00M 110.06(17) . . ?
C00F P005 C009 108.87(17) . . ?
C00F P005 C00L 107.14(17) . . ?
C00F P005 C00M 110.37(16) . . ?
C00L P005 C00M 109.44(17) . . ?
C00A C006 Se03 120.2(3) . . ?
C00P C006 Se03 120.8(3) . . ?
C00P C006 C00A 119.0(3) . . ?
C00U C007 C009 119.7(3) . . ?
C008 C008 Se01 120.70(12) 2_655 . ?
C008 C008 C00I 119.6(2) 2_655 . ?
C00I C008 Se01 119.6(3) . . ?
C007 C009 P005 121.2(3) . . ?
C007 C009 C00E 119.9(3) . . ?
C00E C009 P005 118.8(3) . . ?
C006 C00A Se02 121.0(3) . . ?
C00N C00A Se02 119.0(3) . . ?
C00N C00A C006 120.0(3) . . ?
C00H C00B C00F 119.2(3) . . ?
C00X C00C C00G 120.6(3) . . ?
C00G C00D C00M 120.2(3) . . ?
C00R C00E C009 119.5(4) . . ?
C00B C00F P005 121.3(3) . . ?
C00B C00F C00O 120.6(3) . . ?
C00O C00F P005 118.1(3) . . ?
C00D C00G C00C 119.7(4) . . ?
C00V C00H C00B 120.3(4) . . ?
C00S C00I C008 119.9(4) . . ?
C00X C00J C00M 120.6(3) . . ?
C00W C00K C00L 119.9(4) . . ?
C00K C00L P005 121.4(3) . . ?
C00K C00L C00Y 119.3(4) . . ?
C00Y C00L P005 119.3(3) . . ?
C00D C00M P005 119.5(3) . . ?
C00J C00M P005 120.9(3) . . ?
C00J C00M C00D 119.5(3) . . ?
C010 C00N C00A 120.7(4) . . ?
C00Z C00O C00F 119.4(4) . . ?
C006 C00P C00T 120.7(4) . . ?
C00R C00Q C00U 120.2(4) . . ?
C00E C00R C00Q 120.3(3) . . ?
C00S C00S C00I 120.5(3) 2_655 . ?
C010 C00T C00P 120.2(4) . . ?
C007 C00U C00Q 120.3(4) . . ?
C00H C00V C00Z 120.6(4) . . ?
C011 C00W C00K 120.6(4) . . ?
C00C C00X C00J 119.4(3) . . ?
C012 C00Y C00L 120.1(4) . . ?
C00O C00Z C00V 119.8(4) . . ?
C00N C010 C00T 119.5(4) . . ?
C00W C011 C012 119.4(4) . . ?
C00Y C012 C011 120.8(4) . . ?

_olex2_exptl_crystal_mounting_method 'Mounted under paratone oil'
_olex2_submission_original_sample_id 'Compound 2'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_msf6_43_0m
_audit_block_doi                 10.5517/ccdc.csd.cc210ddw
_database_code_depnum_ccdc_archive 'CCDC 1877217'
loop_
_audit_author_name
_audit_author_address
'Majed Fataftah'
;Northwestern University
United States of America
;
_audit_update_record             
;
2018-11-05 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;
_audit_creation_date             2018-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
'tetraphenyl phosphonium nickel bis(diselenocatecholate)'
_chemical_formula_moiety         'C12 H8 Ni Se4, 2(C24 H20 P)'
_chemical_formula_sum            'C60 H48 Ni P2 Se4'
_chemical_formula_weight         1205.47
_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'
Ni Ni 0.3393 1.1124 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1660(14)
_cell_length_b                   14.8566(19)
_cell_length_c                   14.9901(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.939(2)
_cell_angle_gamma                90
_cell_volume                     2477.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9521
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0565 before and 0.0414 after correction. The Ratio of minimum to maximum transmission is 0.8868. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_preparation       
'in DMF, NiCl2, diselenocatechol, NBu4OH, and Ph4PBr were combined'
_exptl_crystal_recrystallization_method 
'Layered a solution of 8 in DMF under Et2O at -35 C'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            88998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.372
_diffrn_reflns_theta_min         1.933
_diffrn_ambient_temperature      99.91
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          none
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5807
_reflns_number_total             6782
_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         0.644
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         6782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.062
_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)+(0.0290P)²+1.8450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0603
_refine_special_details          none
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.38104(2) 0.01595(2) 0.61708(2) 0.01595(5) Uani 1 1 d . . . . .
Se02 Se 0.63666(2) 0.10101(2) 0.56341(2) 0.01768(5) Uani 1 1 d . . . . .
Ni03 Ni 0.500000 0.000000 0.500000 0.01336(7) Uani 1 2 d S T P . .
P004 P 0.52379(4) 0.46362(3) 0.70363(3) 0.01315(8) Uani 1 1 d . . . . .
C005 C 0.39889(15) 0.41184(12) 0.64018(11) 0.0138(3) Uani 1 1 d . . . . .
C006 C 0.38835(15) 0.31832(12) 0.64386(11) 0.0158(3) Uani 1 1 d . . . . .
H006 H 0.446655 0.283946 0.678966 0.019 Uiso 1 1 calc R . . . .
C007 C 0.66060(15) 0.42692(12) 0.66026(11) 0.0154(3) Uani 1 1 d . . . . .
C008 C 0.58015(16) 0.12932(12) 0.67548(11) 0.0153(3) Uani 1 1 d . . . . .
C009 C 0.47107(16) 0.09383(11) 0.69821(11) 0.0162(3) Uani 1 1 d . . . . .
C00A C 0.64757(17) 0.18452(12) 0.73662(11) 0.0177(3) Uani 1 1 d . . . . .
H00A H 0.722185 0.208427 0.721679 0.021 Uiso 1 1 calc R . . . .
C00B C 0.31250(16) 0.46290(12) 0.58999(11) 0.0165(3) Uani 1 1 d . . . . .
H00B H 0.319581 0.526557 0.587579 0.020 Uiso 1 1 calc R . . . .
C00C C 0.29283(16) 0.27577(13) 0.59630(11) 0.0175(3) Uani 1 1 d . . . . .
H00C H 0.286300 0.212040 0.597574 0.021 Uiso 1 1 calc R . . . .
C00D C 0.40366(17) 0.40383(12) 0.84473(12) 0.0191(3) Uani 1 1 d . . . . .
H00D H 0.334805 0.403617 0.802828 0.023 Uiso 1 1 calc R . . . .
C00E C 0.51506(16) 0.43022(12) 0.81804(11) 0.0161(3) Uani 1 1 d . . . . .
C00F C 0.50961(16) 0.58317(11) 0.69299(11) 0.0156(3) Uani 1 1 d . . . . .
C00G C 0.56933(17) 0.62976(12) 0.62957(12) 0.0193(3) Uani 1 1 d . . . . .
H00G H 0.625106 0.599328 0.595813 0.023 Uiso 1 1 calc R . . . .
C00H C 0.77123(17) 0.45851(13) 0.69910(13) 0.0222(4) Uani 1 1 d . . . . .
H00H H 0.773658 0.501555 0.746081 0.027 Uiso 1 1 calc R . . . .
C00I C 0.60592(18) 0.20449(12) 0.81895(12) 0.0206(4) Uani 1 1 d . . . . .
H00I H 0.652372 0.241596 0.860340 0.025 Uiso 1 1 calc R . . . .
C00J C 0.49649(18) 0.17033(13) 0.84096(12) 0.0221(4) Uani 1 1 d . . . . .
H00J H 0.467811 0.184675 0.897101 0.026 Uiso 1 1 calc R . . . .
C00K C 0.42894(17) 0.11528(12) 0.78108(12) 0.0194(4) Uani 1 1 d . . . . .
H00K H 0.354047 0.092090 0.796264 0.023 Uiso 1 1 calc R . . . .
C00L C 0.20645(16) 0.32669(13) 0.54662(11) 0.0182(3) Uani 1 1 d . . . . .
H00L H 0.140391 0.297498 0.514516 0.022 Uiso 1 1 calc R . . . .
C00M C 0.42843(18) 0.62799(13) 0.74324(12) 0.0217(4) Uani 1 1 d . . . . .
H00M H 0.388230 0.596575 0.787100 0.026 Uiso 1 1 calc R . . . .
C00N C 0.65753(16) 0.36617(12) 0.58944(12) 0.0168(3) Uani 1 1 d . . . . .
H00N H 0.582618 0.345235 0.562390 0.020 Uiso 1 1 calc R . . . .
C00O C 0.54712(18) 0.72081(13) 0.61583(13) 0.0227(4) Uani 1 1 d . . . . .
H00O H 0.587673 0.752669 0.572454 0.027 Uiso 1 1 calc R . . . .
C00P C 0.87710(17) 0.42677(14) 0.66877(14) 0.0254(4) Uani 1 1 d . . . . .
H00P H 0.952337 0.446924 0.695953 0.030 Uiso 1 1 calc R . . . .
C00Q C 0.21584(16) 0.41948(13) 0.54351(12) 0.0195(4) Uani 1 1 d . . . . .
H00Q H 0.156142 0.453644 0.509562 0.023 Uiso 1 1 calc R . . . .
C00R C 0.76424(17) 0.33620(13) 0.55836(13) 0.0213(4) Uani 1 1 d . . . . .
H00R H 0.762384 0.295500 0.509378 0.026 Uiso 1 1 calc R . . . .
C00S C 0.61528(18) 0.43244(13) 0.88032(13) 0.0224(4) Uani 1 1 d . . . . .
H00S H 0.691004 0.451662 0.862913 0.027 Uiso 1 1 calc R . . . .
C00T C 0.6032(2) 0.40623(13) 0.96822(13) 0.0287(5) Uani 1 1 d . . . . .
H00T H 0.671243 0.407364 1.010887 0.034 Uiso 1 1 calc R . . . .
C00U C 0.46641(19) 0.76529(13) 0.66486(13) 0.0244(4) Uani 1 1 d . . . . .
H00U H 0.451411 0.827619 0.655160 0.029 Uiso 1 1 calc R . . . .
C00V C 0.3938(2) 0.37788(14) 0.93273(13) 0.0250(4) Uani 1 1 d . . . . .
H00V H 0.318207 0.359513 0.950986 0.030 Uiso 1 1 calc R . . . .
C00W C 0.87323(17) 0.36572(14) 0.59887(14) 0.0242(4) Uani 1 1 d . . . . .
H00W H 0.946053 0.343867 0.578515 0.029 Uiso 1 1 calc R . . . .
C00X C 0.4072(2) 0.71905(14) 0.72827(14) 0.0278(4) Uani 1 1 d . . . . .
H00X H 0.351596 0.749946 0.761803 0.033 Uiso 1 1 calc R . . . .
C00Y C 0.4937(2) 0.37868(14) 0.99385(13) 0.0290(5) Uani 1 1 d . . . . .
H00Y H 0.486761 0.360139 1.053834 0.035 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
Se01 Ni03 2.3026(3) . ?
Se01 C009 1.9022(17) . ?
Se02 Ni03 2.2878(3) . ?
Se02 C008 1.8921(17) . ?
P004 C005 1.7925(17) . ?
P004 C007 1.7957(18) . ?
P004 C00E 1.7960(18) . ?
P004 C00F 1.7892(18) . ?
C005 C006 1.396(2) . ?
C005 C00B 1.395(2) . ?
C006 H006 0.9500 . ?
C006 C00C 1.384(2) . ?
C007 C00H 1.400(2) . ?
C007 C00N 1.392(2) . ?
C008 C009 1.396(3) . ?
C008 C00A 1.400(2) . ?
C009 C00K 1.402(2) . ?
C00A H00A 0.9500 . ?
C00A C00I 1.388(3) . ?
C00B H00B 0.9500 . ?
C00B C00Q 1.392(3) . ?
C00C H00C 0.9500 . ?
C00C C00L 1.390(3) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.395(3) . ?
C00D C00V 1.388(2) . ?
C00E C00S 1.395(2) . ?
C00F C00G 1.392(2) . ?
C00F C00M 1.396(2) . ?
C00G H00G 0.9500 . ?
C00G C00O 1.387(3) . ?
C00H H00H 0.9500 . ?
C00H C00P 1.385(3) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.389(3) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.388(3) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00Q 1.384(3) . ?
C00M H00M 0.9500 . ?
C00M C00X 1.388(3) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.390(2) . ?
C00O H00O 0.9500 . ?
C00O C00U 1.380(3) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.384(3) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00W 1.384(3) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.392(3) . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.375(3) . ?
C00U H00U 0.9500 . ?
C00U C00X 1.386(3) . ?
C00V H00V 0.9500 . ?
C00V C00Y 1.381(3) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y H00Y 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
C009 Se01 Ni03 104.01(6) . . ?
C008 Se02 Ni03 104.67(6) . . ?
Se01 Ni03 Se01 180.0 3_656 . ?
Se02 Ni03 Se01 91.360(10) . . ?
Se02 Ni03 Se01 91.359(10) 3_656 3_656 ?
Se02 Ni03 Se01 88.640(10) 3_656 . ?
Se02 Ni03 Se01 88.641(10) . 3_656 ?
Se02 Ni03 Se02 180.0 . 3_656 ?
C005 P004 C007 108.96(8) . . ?
C005 P004 C00E 106.53(8) . . ?
C007 P004 C00E 112.31(8) . . ?
C00F P004 C005 108.66(8) . . ?
C00F P004 C007 109.91(8) . . ?
C00F P004 C00E 110.35(8) . . ?
C006 C005 P004 118.07(13) . . ?
C00B C005 P004 121.54(14) . . ?
C00B C005 C006 120.38(16) . . ?
C005 C006 H006 120.1 . . ?
C00C C006 C005 119.88(16) . . ?
C00C C006 H006 120.1 . . ?
C00H C007 P004 119.68(14) . . ?
C00N C007 P004 120.48(13) . . ?
C00N C007 C00H 119.82(16) . . ?
C009 C008 Se02 119.83(13) . . ?
C009 C008 C00A 119.52(16) . . ?
C00A C008 Se02 120.65(14) . . ?
C008 C009 Se01 119.86(13) . . ?
C008 C009 C00K 119.78(16) . . ?
C00K C009 Se01 120.36(14) . . ?
C008 C00A H00A 119.8 . . ?
C00I C00A C008 120.31(18) . . ?
C00I C00A H00A 119.8 . . ?
C005 C00B H00B 120.4 . . ?
C00Q C00B C005 119.23(17) . . ?
C00Q C00B H00B 120.4 . . ?
C006 C00C H00C 120.1 . . ?
C006 C00C C00L 119.73(17) . . ?
C00L C00C H00C 120.1 . . ?
C00E C00D H00D 120.1 . . ?
C00V C00D H00D 120.1 . . ?
C00V C00D C00E 119.73(18) . . ?
C00D C00E P004 118.32(13) . . ?
C00S C00E P004 121.76(15) . . ?
C00S C00E C00D 119.90(16) . . ?
C00G C00F P004 120.71(14) . . ?
C00G C00F C00M 120.19(17) . . ?
C00M C00F P004 118.81(14) . . ?
C00F C00G H00G 120.1 . . ?
C00O C00G C00F 119.75(17) . . ?
C00O C00G H00G 120.1 . . ?
C007 C00H H00H 120.1 . . ?
C00P C00H C007 119.78(17) . . ?
C00P C00H H00H 120.1 . . ?
C00A C00I H00I 119.9 . . ?
C00A C00I C00J 120.15(17) . . ?
C00J C00I H00I 119.9 . . ?
C00I C00J H00J 119.9 . . ?
C00K C00J C00I 120.12(17) . . ?
C00K C00J H00J 119.9 . . ?
C009 C00K H00K 119.9 . . ?
C00J C00K C009 120.11(18) . . ?
C00J C00K H00K 119.9 . . ?
C00C C00L H00L 119.7 . . ?
C00Q C00L C00C 120.59(16) . . ?
C00Q C00L H00L 119.7 . . ?
C00F C00M H00M 120.4 . . ?
C00X C00M C00F 119.16(18) . . ?
C00X C00M H00M 120.4 . . ?
C007 C00N H00N 120.1 . . ?
C00R C00N C007 119.88(17) . . ?
C00R C00N H00N 120.1 . . ?
C00G C00O H00O 119.8 . . ?
C00U C00O C00G 120.30(18) . . ?
C00U C00O H00O 119.8 . . ?
C00H C00P H00P 120.0 . . ?
C00W C00P C00H 119.98(18) . . ?
C00W C00P H00P 120.0 . . ?
C00B C00Q H00Q 119.9 . . ?
C00L C00Q C00B 120.18(16) . . ?
C00L C00Q H00Q 119.9 . . ?
C00N C00R H00R 120.1 . . ?
C00W C00R C00N 119.89(17) . . ?
C00W C00R H00R 120.1 . . ?
C00E C00S H00S 120.3 . . ?
C00T C00S C00E 119.32(19) . . ?
C00T C00S H00S 120.3 . . ?
C00S C00T H00T 119.7 . . ?
C00Y C00T C00S 120.57(19) . . ?
C00Y C00T H00T 119.7 . . ?
C00O C00U H00U 120.0 . . ?
C00O C00U C00X 120.01(18) . . ?
C00X C00U H00U 120.0 . . ?
C00D C00V H00V 119.9 . . ?
C00Y C00V C00D 120.2(2) . . ?
C00Y C00V H00V 119.9 . . ?
C00P C00W C00R 120.60(18) . . ?
C00P C00W H00W 119.7 . . ?
C00R C00W H00W 119.7 . . ?
C00M C00X H00X 119.7 . . ?
C00U C00X C00M 120.59(18) . . ?
C00U C00X H00X 119.7 . . ?
C00T C00Y C00V 120.26(18) . . ?
C00T C00Y H00Y 119.9 . . ?
C00V C00Y H00Y 119.9 . . ?

_olex2_exptl_crystal_mounting_method 'mounted under paratone'
_olex2_submission_original_sample_id 'Compound 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_msf5_123
_audit_block_doi                 10.5517/ccdc.csd.cc210d8r
_database_code_depnum_ccdc_archive 'CCDC 1877213'
loop_
_audit_author_name
_audit_author_address
'Majed Fataftah'
;Northwestern University
United States of America
;
_audit_update_record             
;
2018-11-05 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;
_audit_creation_date             2018-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
'tetraphenyl phosphonium titanium(IV) tris(diselenocatecholate)'
_chemical_formula_moiety         'C18 H12 Se6 Ti, 2(C24 H20 P)'
_chemical_formula_sum            'C66 H52 P2 Se6 Ti'
_chemical_formula_weight         1428.67
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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                   25.191(3)
_cell_length_b                   13.8608(13)
_cell_length_c                   17.8294(18)
_cell_angle_alpha                90
_cell_angle_beta                 114.114(10)
_cell_angle_gamma                90
_cell_volume                     5682.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.092
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0783 before and 0.0479 after correction. The Ratio of minimum to maximum transmission is 0.8384. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2816
_exptl_crystal_preparation       
'Synthesized by reaction of Ti(NMe2)4 with diseleno catechol in DMF with Ph4PBr'
_exptl_crystal_recrystallization_method 'Crystallized from DMF at -35 C'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            80453
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.035
_diffrn_reflns_theta_min         1.715
_diffrn_ambient_temperature      99.95
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          none
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6009
_reflns_number_total             6847
_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         0.647
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.076
_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)+(0.0250P)²+12.7200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0604
_refine_special_details          none
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00B(H00B), C00E(H00E), C00F(H00F), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.45304(2) 0.33263(2) 0.81926(2) 0.01631(5) Uani 1 1 d . . . . .
Se02 Se 0.40302(2) 0.23620(2) 0.62857(2) 0.01546(5) Uani 1 1 d . . . . .
Se03 Se 0.51138(2) 0.08471(2) 0.66212(2) 0.01730(6) Uani 1 1 d . . . . .
Ti04 Ti 0.500000 0.22090(4) 0.750000 0.01328(10) Uani 1 2 d S T P . .
P005 P 0.31702(2) 0.71230(4) 0.66947(3) 0.01342(11) Uani 1 1 d . . . . .
C006 C 0.50124(9) -0.03198(16) 0.71144(14) 0.0181(4) Uani 1 1 d . . . . .
C007 C 0.24781(9) 0.65662(15) 0.64603(13) 0.0147(4) Uani 1 1 d . . . . .
C008 C 0.21994(9) 0.60504(15) 0.57316(13) 0.0163(4) Uani 1 1 d . . . . .
H008 H 0.238548 0.595802 0.536877 0.020 Uiso 1 1 calc R . . . .
C009 C 0.37374(9) 0.34817(15) 0.74351(13) 0.0154(4) Uani 1 1 d . . . . .
C00A C 0.25092(9) 0.87953(16) 0.61531(13) 0.0158(4) Uani 1 1 d . . . . .
H00A H 0.217559 0.839585 0.600901 0.019 Uiso 1 1 calc R . . . .
C00B C 0.21998(10) 0.67067(15) 0.69923(14) 0.0177(4) Uani 1 1 d . . . . .
H00B H 0.239023 0.705153 0.749175 0.021 Uiso 1 1 calc R . . . .
C00C C 0.30644(9) 0.83925(15) 0.64952(12) 0.0142(4) Uani 1 1 d . . . . .
C00D C 0.35432(9) 0.31180(15) 0.66354(13) 0.0153(4) Uani 1 1 d . . . . .
C00E C 0.35974(9) 0.55912(15) 0.61041(13) 0.0174(4) Uani 1 1 d . . . . .
H00E H 0.345085 0.519106 0.640862 0.021 Uiso 1 1 calc R . . . .
C00F C 0.38965(10) 0.51874(17) 0.56790(14) 0.0211(5) Uani 1 1 d . . . . .
H00F H 0.396569 0.451192 0.570555 0.025 Uiso 1 1 calc R . . . .
C00G C 0.35119(9) 0.65927(15) 0.60830(13) 0.0145(4) Uani 1 1 d . . . . .
C00H C 0.24472(9) 0.97841(16) 0.60246(13) 0.0182(4) Uani 1 1 d . . . . .
H00H H 0.207014 1.006403 0.580010 0.022 Uiso 1 1 calc R . . . .
C00I C 0.37133(9) 0.71729(15) 0.56161(13) 0.0156(4) Uani 1 1 d . . . . .
H00I H 0.365498 0.785112 0.559945 0.019 Uiso 1 1 calc R . . . .
C00J C 0.40951(9) 0.57716(17) 0.52139(14) 0.0200(4) Uani 1 1 d . . . . .
H00J H 0.429783 0.549158 0.492079 0.024 Uiso 1 1 calc R . . . .
C00K C 0.16489(9) 0.56728(16) 0.55396(14) 0.0181(4) Uani 1 1 d . . . . .
H00K H 0.145952 0.531466 0.504721 0.022 Uiso 1 1 calc R . . . .
C00L C 0.36367(9) 0.69854(16) 0.77684(13) 0.0173(4) Uani 1 1 d . . . . .
C00M C 0.16472(10) 0.63404(16) 0.67856(14) 0.0200(4) Uani 1 1 d . . . . .
H00M H 0.145354 0.644678 0.713718 0.024 Uiso 1 1 calc R . . . .
C00N C 0.33485(9) 0.39878(15) 0.76706(14) 0.0176(4) Uani 1 1 d . . . . .
H00N H 0.347887 0.423842 0.821241 0.021 Uiso 1 1 calc R . . . .
C00O C 0.27754(10) 0.41270(16) 0.71217(14) 0.0198(4) Uani 1 1 d . . . . .
H00O H 0.251570 0.447480 0.728588 0.024 Uiso 1 1 calc R . . . .
C00P C 0.29633(9) 0.32595(15) 0.60914(14) 0.0182(4) Uani 1 1 d . . . . .
H00P H 0.282994 0.301001 0.554894 0.022 Uiso 1 1 calc R . . . .
C00Q C 0.40115(9) 0.61986(16) 0.80487(14) 0.0190(4) Uani 1 1 d . . . . .
H00Q H 0.402502 0.572391 0.767255 0.023 Uiso 1 1 calc R . . . .
C00R C 0.50070(9) -0.12015(17) 0.67260(16) 0.0236(5) Uani 1 1 d . . . . .
H00R H 0.500854 -0.120539 0.619412 0.028 Uiso 1 1 calc R . . . .
C00S C 0.29338(10) 1.03641(16) 0.62229(13) 0.0187(4) Uani 1 1 d . . . . .
H00S H 0.288799 1.103863 0.612274 0.022 Uiso 1 1 calc R . . . .
C00T C 0.35541(9) 0.89854(16) 0.67114(13) 0.0179(4) Uani 1 1 d . . . . .
H00T H 0.393256 0.871269 0.695792 0.021 Uiso 1 1 calc R . . . .
C00U C 0.13750(9) 0.58172(16) 0.60643(14) 0.0199(4) Uani 1 1 d . . . . .
H00U H 0.099836 0.555646 0.592995 0.024 Uiso 1 1 calc R . . . .
C00V C 0.40001(9) 0.67579(17) 0.51739(14) 0.0195(4) Uani 1 1 d . . . . .
H00V H 0.413027 0.715049 0.484582 0.023 Uiso 1 1 calc R . . . .
C00W C 0.25817(10) 0.37531(16) 0.63259(14) 0.0207(5) Uani 1 1 d . . . . .
H00W H 0.218876 0.383919 0.594873 0.025 Uiso 1 1 calc R . . . .
C00X C 0.34885(10) 0.99664(16) 0.65671(14) 0.0202(4) Uani 1 1 d . . . . .
H00X H 0.382071 1.036735 0.670246 0.024 Uiso 1 1 calc R . . . .
C00Y C 0.49993(10) -0.20687(17) 0.71108(17) 0.0282(6) Uani 1 1 d . . . . .
H00Y H 0.499316 -0.266215 0.684077 0.034 Uiso 1 1 calc R . . . .
C00Z C 0.36219(10) 0.76827(19) 0.83257(14) 0.0246(5) Uani 1 1 d . . . . .
H00Z H 0.336759 0.822020 0.813742 0.030 Uiso 1 1 calc R . . . .
C010 C 0.43639(10) 0.61132(18) 0.88787(15) 0.0240(5) Uani 1 1 d . . . . .
H010 H 0.461801 0.557601 0.907126 0.029 Uiso 1 1 calc R . . . .
C011 C 0.43485(11) 0.6806(2) 0.94311(15) 0.0291(6) Uani 1 1 d . . . . .
H011 H 0.459154 0.674365 0.999955 0.035 Uiso 1 1 calc R . . . .
C012 C 0.39783(12) 0.7588(2) 0.91516(15) 0.0316(6) Uani 1 1 d . . . . .
H012 H 0.396879 0.806367 0.952978 0.038 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
Se01 Ti04 2.5526(4) . ?
Se01 C009 1.912(2) . ?
Se02 Ti04 2.5256(5) . ?
Se02 C00D 1.902(2) . ?
Se03 Ti04 2.5432(5) . ?
Se03 C006 1.907(2) . ?
P005 C007 1.793(2) . ?
P005 C00C 1.794(2) . ?
P005 C00G 1.799(2) . ?
P005 C00L 1.801(2) . ?
C006 C006 1.402(5) 2_656 ?
C006 C00R 1.402(3) . ?
C007 C008 1.395(3) . ?
C007 C00B 1.405(3) . ?
C008 H008 0.9500 . ?
C008 C00K 1.388(3) . ?
C009 C00D 1.399(3) . ?
C009 C00N 1.401(3) . ?
C00A H00A 0.9500 . ?
C00A C00C 1.394(3) . ?
C00A C00H 1.388(3) . ?
C00B H00B 0.9500 . ?
C00B C00M 1.383(3) . ?
C00C C00T 1.399(3) . ?
C00D C00P 1.398(3) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.386(3) . ?
C00E C00G 1.403(3) . ?
C00F H00F 0.9500 . ?
C00F C00J 1.390(3) . ?
C00G C00I 1.394(3) . ?
C00H H00H 0.9500 . ?
C00H C00S 1.385(3) . ?
C00I H00I 0.9500 . ?
C00I C00V 1.393(3) . ?
C00J H00J 0.9500 . ?
C00J C00V 1.385(3) . ?
C00K H00K 0.9500 . ?
C00K C00U 1.385(3) . ?
C00L C00Q 1.395(3) . ?
C00L C00Z 1.398(3) . ?
C00M H00M 0.9500 . ?
C00M C00U 1.389(3) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.387(3) . ?
C00O H00O 0.9500 . ?
C00O C00W 1.398(3) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.377(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C010 1.385(3) . ?
C00R H00R 0.9500 . ?
C00R C00Y 1.388(4) . ?
C00S H00S 0.9500 . ?
C00S C00X 1.390(3) . ?
C00T H00T 0.9500 . ?
C00T C00X 1.381(3) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y C00Y 1.387(6) 2_656 ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C012 1.383(3) . ?
C010 H010 0.9500 . ?
C010 C011 1.387(4) . ?
C011 H011 0.9500 . ?
C011 C012 1.383(4) . ?
C012 H012 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
C009 Se01 Ti04 106.47(7) . . ?
C00D Se02 Ti04 107.03(7) . . ?
C006 Se03 Ti04 105.98(7) . . ?
Se01 Ti04 Se01 105.30(2) 2_656 . ?
Se02 Ti04 Se01 83.491(13) 2_656 2_656 ?
Se02 Ti04 Se01 90.659(14) 2_656 . ?
Se02 Ti04 Se01 90.659(14) . 2_656 ?
Se02 Ti04 Se01 83.490(12) . . ?
Se02 Ti04 Se02 170.37(3) 2_656 . ?
Se02 Ti04 Se03 81.212(12) 2_656 2_656 ?
Se02 Ti04 Se03 106.105(14) . 2_656 ?
Se02 Ti04 Se03 106.106(14) 2_656 . ?
Se02 Ti04 Se03 81.212(12) . . ?
Se03 Ti04 Se01 159.975(12) 2_656 2_656 ?
Se03 Ti04 Se01 159.973(12) . . ?
Se03 Ti04 Se01 87.772(10) 2_656 . ?
Se03 Ti04 Se01 87.774(10) . 2_656 ?
Se03 Ti04 Se03 84.15(2) . 2_656 ?
C007 P005 C00C 108.93(10) . . ?
C007 P005 C00G 110.07(10) . . ?
C007 P005 C00L 110.63(10) . . ?
C00C P005 C00G 110.47(10) . . ?
C00C P005 C00L 107.11(10) . . ?
C00G P005 C00L 109.58(10) . . ?
C006 C006 Se03 121.35(7) 2_656 . ?
C006 C006 C00R 119.29(14) 2_656 . ?
C00R C006 Se03 119.18(18) . . ?
C008 C007 P005 120.61(16) . . ?
C008 C007 C00B 119.98(19) . . ?
C00B C007 P005 119.28(16) . . ?
C007 C008 H008 120.2 . . ?
C00K C008 C007 119.7(2) . . ?
C00K C008 H008 120.2 . . ?
C00D C009 Se01 120.58(16) . . ?
C00D C009 C00N 119.32(19) . . ?
C00N C009 Se01 120.08(16) . . ?
C00C C00A H00A 120.2 . . ?
C00H C00A H00A 120.2 . . ?
C00H C00A C00C 119.5(2) . . ?
C007 C00B H00B 120.2 . . ?
C00M C00B C007 119.7(2) . . ?
C00M C00B H00B 120.2 . . ?
C00A C00C P005 121.40(16) . . ?
C00A C00C C00T 119.97(19) . . ?
C00T C00C P005 118.61(16) . . ?
C009 C00D Se02 121.94(15) . . ?
C00P C00D Se02 118.75(16) . . ?
C00P C00D C009 119.19(19) . . ?
C00F C00E H00E 120.1 . . ?
C00F C00E C00G 119.8(2) . . ?
C00G C00E H00E 120.1 . . ?
C00E C00F H00F 120.0 . . ?
C00E C00F C00J 120.0(2) . . ?
C00J C00F H00F 120.0 . . ?
C00E C00G P005 119.62(16) . . ?
C00I C00G P005 120.48(16) . . ?
C00I C00G C00E 119.84(19) . . ?
C00A C00H H00H 119.9 . . ?
C00S C00H C00A 120.2(2) . . ?
C00S C00H H00H 119.9 . . ?
C00G C00I H00I 120.0 . . ?
C00V C00I C00G 120.0(2) . . ?
C00V C00I H00I 120.0 . . ?
C00F C00J H00J 119.7 . . ?
C00V C00J C00F 120.6(2) . . ?
C00V C00J H00J 119.7 . . ?
C008 C00K H00K 119.9 . . ?
C00U C00K C008 120.1(2) . . ?
C00U C00K H00K 119.9 . . ?
C00Q C00L P005 121.06(17) . . ?
C00Q C00L C00Z 119.8(2) . . ?
C00Z C00L P005 119.15(17) . . ?
C00B C00M H00M 120.0 . . ?
C00B C00M C00U 120.1(2) . . ?
C00U C00M H00M 120.0 . . ?
C009 C00N H00N 119.6 . . ?
C00O C00N C009 120.8(2) . . ?
C00O C00N H00N 119.6 . . ?
C00N C00O H00O 120.2 . . ?
C00N C00O C00W 119.7(2) . . ?
C00W C00O H00O 120.2 . . ?
C00D C00P H00P 119.3 . . ?
C00W C00P C00D 121.3(2) . . ?
C00W C00P H00P 119.3 . . ?
C00L C00Q H00Q 120.2 . . ?
C010 C00Q C00L 119.6(2) . . ?
C010 C00Q H00Q 120.2 . . ?
C006 C00R H00R 119.7 . . ?
C00Y C00R C006 120.7(2) . . ?
C00Y C00R H00R 119.7 . . ?
C00H C00S H00S 119.8 . . ?
C00H C00S C00X 120.5(2) . . ?
C00X C00S H00S 119.8 . . ?
C00C C00T H00T 119.9 . . ?
C00X C00T C00C 120.1(2) . . ?
C00X C00T H00T 119.9 . . ?
C00K C00U C00M 120.5(2) . . ?
C00K C00U H00U 119.8 . . ?
C00M C00U H00U 119.8 . . ?
C00I C00V H00V 120.1 . . ?
C00J C00V C00I 119.8(2) . . ?
C00J C00V H00V 120.1 . . ?
C00O C00W H00W 120.2 . . ?
C00P C00W C00O 119.7(2) . . ?
C00P C00W H00W 120.2 . . ?
C00S C00X H00X 120.2 . . ?
C00T C00X C00S 119.7(2) . . ?
C00T C00X H00X 120.2 . . ?
C00R C00Y H00Y 120.0 . . ?
C00Y C00Y C00R 119.99(15) 2_656 . ?
C00Y C00Y H00Y 120.0 2_656 . ?
C00L C00Z H00Z 120.1 . . ?
C012 C00Z C00L 119.8(2) . . ?
C012 C00Z H00Z 120.1 . . ?
C00Q C010 H010 119.7 . . ?
C00Q C010 C011 120.5(2) . . ?
C011 C010 H010 119.7 . . ?
C010 C011 H011 120.1 . . ?
C012 C011 C010 119.8(2) . . ?
C012 C011 H011 120.1 . . ?
C00Z C012 C011 120.4(2) . . ?
C00Z C012 H012 119.8 . . ?
C011 C012 H012 119.8 . . ?

_olex2_exptl_crystal_mounting_method 'Mounted under paratone oil'
_olex2_submission_original_sample_id 'compound 6'
_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_msf6_49_3
_audit_block_doi                 10.5517/ccdc.csd.cc210dfx
_database_code_depnum_ccdc_archive 'CCDC 1877218'
loop_
_audit_author_name
_audit_author_address
'Majed Fataftah'
;Northwestern University
United States of America
;
_audit_update_record             
;
2018-11-05 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;
_audit_creation_date             2018-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
'tetraphenyl phosphonium copper bis(diselenocatecholate)'
_chemical_formula_moiety         'C12 H8 Cu Se4, 2(C24 H20 P)'
_chemical_formula_sum            'C60 H48 Cu P2 Se4'
_chemical_formula_weight         1210.30
_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'
Cu Cu 0.3201 1.2651 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1972(9)
_cell_length_b                   15.0275(12)
_cell_length_c                   15.2359(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.517(2)
_cell_angle_gamma                90
_cell_volume                     2555.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    250.04
_cell_measurement_theta_max      29.89
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.378
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1127 before and 0.0622 after correction. The Ratio of minimum to maximum transmission is 0.6559. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1206
_exptl_crystal_preparation       
'In DMF, with two equivalents of selenocatechol and 1 equivalent of CuCl2 with NBu4OH and Ph4PBr'
_exptl_crystal_recrystallization_method 
'Layered DMF solution of the compound under Et2O at -35 C'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68791
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.606
_diffrn_reflns_theta_min         1.906
_diffrn_ambient_temperature      250.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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_special_details          None
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6612
_reflns_number_total             7855
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         7855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+1.9123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0779
_refine_special_details          None
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y)
;
_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
Se01 Se -0.12337(2) 0.48287(2) 0.62185(2) 0.03928(6) Uani 1 1 d . . . . .
Se02 Se 0.14017(2) 0.39671(2) 0.56658(2) 0.04440(7) Uani 1 1 d . . . . .
Cu03 Cu 0.000000 0.500000 0.500000 0.03125(8) Uani 1 2 d S T P . .
P004 P 0.47725(4) 0.53728(3) 0.79632(3) 0.02835(9) Uani 1 1 d . . . . .
C005 C 0.60103(15) 0.58864(12) 0.85921(11) 0.0290(3) Uani 1 1 d . . . . .
C006 C 0.33992(16) 0.57250(12) 0.83950(13) 0.0318(3) Uani 1 1 d . . . . .
C007 C 0.61132(17) 0.68131(13) 0.85599(13) 0.0339(4) Uani 1 1 d . . . . .
H007 H 0.554691 0.715059 0.821460 0.041 Uiso 1 1 calc R . . . .
C008 C 0.07940(18) 0.37123(12) 0.67613(12) 0.0321(4) Uani 1 1 d . . . . .
C009 C 0.48607(18) 0.57088(12) 0.68341(12) 0.0341(4) Uani 1 1 d . . . . .
C00A C -0.02948(18) 0.40604(12) 0.69903(12) 0.0335(4) Uani 1 1 d . . . . .
C00B C 0.49222(17) 0.41882(12) 0.80608(12) 0.0326(4) Uani 1 1 d . . . . .
C00C C 0.1465(2) 0.31685(13) 0.73676(13) 0.0397(4) Uani 1 1 d . . . . .
H00C H 0.220234 0.293688 0.721978 0.048 Uiso 1 1 calc R . . . .
C00D C 0.70559(18) 0.72311(14) 0.90407(13) 0.0388(4) Uani 1 1 d . . . . .
H00D H 0.712001 0.785463 0.903194 0.047 Uiso 1 1 calc R . . . .
C00E C 0.68587(18) 0.53831(14) 0.90899(13) 0.0363(4) Uani 1 1 d . . . . .
H00E H 0.678991 0.476019 0.911165 0.044 Uiso 1 1 calc R . . . .
C00F C 0.79007(18) 0.67312(16) 0.95325(13) 0.0418(5) Uani 1 1 d . . . . .
H00F H 0.854133 0.701716 0.985381 0.050 Uiso 1 1 calc R . . . .
C00G C 0.4360(2) 0.37268(14) 0.87034(15) 0.0431(5) Uani 1 1 d . . . . .
H00G H 0.382759 0.402453 0.904994 0.052 Uiso 1 1 calc R . . . .
C00H C 0.5960(2) 0.59776(15) 0.65645(14) 0.0428(5) Uani 1 1 d . . . . .
H00H H 0.663798 0.598779 0.696932 0.051 Uiso 1 1 calc R . . . .
C00I C 0.1057(2) 0.29688(14) 0.81771(14) 0.0480(5) Uani 1 1 d . . . . .
H00I H 0.151866 0.260793 0.857742 0.058 Uiso 1 1 calc R . . . .
C00J C 0.34142(18) 0.63284(14) 0.90864(14) 0.0377(4) Uani 1 1 d . . . . .
H00J H 0.414781 0.654353 0.934518 0.045 Uiso 1 1 calc R . . . .
C00K C 0.2306(2) 0.53989(15) 0.80241(17) 0.0480(5) Uani 1 1 d . . . . .
H00K H 0.228899 0.497415 0.757041 0.058 Uiso 1 1 calc R . . . .
C00L C -0.0026(3) 0.32994(16) 0.83958(14) 0.0516(6) Uani 1 1 d . . . . .
H00L H -0.030996 0.315651 0.894272 0.062 Uiso 1 1 calc R . . . .
C00M C -0.0700(2) 0.38435(15) 0.78107(14) 0.0447(5) Uani 1 1 d . . . . .
H00M H -0.143708 0.406909 0.796670 0.054 Uiso 1 1 calc R . . . .
C00N C 0.4585(2) 0.28234(15) 0.88330(17) 0.0512(5) Uani 1 1 d . . . . .
H00N H 0.421344 0.251317 0.927273 0.061 Uiso 1 1 calc R . . . .
C00O C 0.78118(19) 0.58139(17) 0.95559(14) 0.0450(5) Uani 1 1 d . . . . .
H00O H 0.839624 0.547959 0.988731 0.054 Uiso 1 1 calc R . . . .
C00P C 0.5696(2) 0.37440(15) 0.75422(16) 0.0505(6) Uani 1 1 d . . . . .
H00P H 0.607310 0.404943 0.710205 0.061 Uiso 1 1 calc R . . . .
C00Q C 0.3867(2) 0.56815(15) 0.62254(15) 0.0484(5) Uani 1 1 d . . . . .
H00Q H 0.311930 0.549308 0.639736 0.058 Uiso 1 1 calc R . . . .
C00R C 0.2346(2) 0.66131(15) 0.93945(17) 0.0486(5) Uani 1 1 d . . . . .
H00R H 0.235630 0.701518 0.986766 0.058 Uiso 1 1 calc R . . . .
C00S C 0.6057(3) 0.62308(17) 0.56993(16) 0.0546(6) Uani 1 1 d . . . . .
H00S H 0.680234 0.641547 0.551960 0.066 Uiso 1 1 calc R . . . .
C00T C 0.5349(3) 0.23858(15) 0.83205(17) 0.0565(6) Uani 1 1 d . . . . .
H00T H 0.549216 0.177434 0.840517 0.068 Uiso 1 1 calc R . . . .
C00U C 0.1247(2) 0.57036(18) 0.8327(2) 0.0579(7) Uani 1 1 d . . . . .
H00U H 0.050884 0.549739 0.806767 0.069 Uiso 1 1 calc R . . . .
C00V C 0.3993(3) 0.59367(17) 0.53579(17) 0.0620(8) Uani 1 1 d . . . . .
H00V H 0.332580 0.591808 0.494301 0.074 Uiso 1 1 calc R . . . .
C00W C 0.1270(2) 0.63073(17) 0.9008(2) 0.0550(6) Uani 1 1 d . . . . .
H00W H 0.054712 0.651219 0.920991 0.066 Uiso 1 1 calc R . . . .
C00X C 0.5077(3) 0.62140(16) 0.51047(15) 0.0607(8) Uani 1 1 d . . . . .
H00X H 0.514864 0.639347 0.452015 0.073 Uiso 1 1 calc R . . . .
C00Y C 0.5905(3) 0.28384(17) 0.76832(19) 0.0666(8) Uani 1 1 d . . . . .
H00Y H 0.643241 0.253400 0.733820 0.080 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
Se01 Cu03 2.4135(2) . ?
Se01 C00A 1.9043(19) . ?
Se02 Cu03 2.3772(2) . ?
Se02 C008 1.8907(19) . ?
P004 C005 1.7960(18) . ?
P004 C006 1.7991(19) . ?
P004 C009 1.8030(19) . ?
P004 C00B 1.7931(18) . ?
C005 C007 1.398(3) . ?
C005 C00E 1.392(2) . ?
C006 C00J 1.389(3) . ?
C006 C00K 1.396(3) . ?
C007 H007 0.9400 . ?
C007 C00D 1.387(3) . ?
C008 C00A 1.396(3) . ?
C008 C00C 1.406(3) . ?
C009 C00H 1.388(3) . ?
C009 C00Q 1.392(3) . ?
C00A C00M 1.401(3) . ?
C00B C00G 1.390(3) . ?
C00B C00P 1.388(3) . ?
C00C H00C 0.9400 . ?
C00C C00I 1.381(3) . ?
C00D H00D 0.9400 . ?
C00D C00F 1.382(3) . ?
C00E H00E 0.9400 . ?
C00E C00O 1.394(3) . ?
C00F H00F 0.9400 . ?
C00F C00O 1.383(3) . ?
C00G H00G 0.9400 . ?
C00G C00N 1.392(3) . ?
C00H H00H 0.9400 . ?
C00H C00S 1.385(3) . ?
C00I H00I 0.9400 . ?
C00I C00L 1.375(4) . ?
C00J H00J 0.9400 . ?
C00J C00R 1.386(3) . ?
C00K H00K 0.9400 . ?
C00K C00U 1.384(3) . ?
C00L H00L 0.9400 . ?
C00L C00M 1.388(3) . ?
C00M H00M 0.9400 . ?
C00N H00N 0.9400 . ?
C00N C00T 1.370(4) . ?
C00O H00O 0.9400 . ?
C00P H00P 0.9400 . ?
C00P C00Y 1.395(3) . ?
C00Q H00Q 0.9400 . ?
C00Q C00V 1.394(4) . ?
C00R H00R 0.9400 . ?
C00R C00W 1.378(4) . ?
C00S H00S 0.9400 . ?
C00S C00X 1.367(4) . ?
C00T H00T 0.9400 . ?
C00T C00Y 1.374(4) . ?
C00U H00U 0.9400 . ?
C00U C00W 1.376(4) . ?
C00V H00V 0.9400 . ?
C00V C00X 1.368(5) . ?
C00W H00W 0.9400 . ?
C00X H00X 0.9400 . ?
C00Y H00Y 0.9400 . ?

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
C00A Se01 Cu03 102.60(6) . . ?
C008 Se02 Cu03 103.74(6) . . ?
Se01 Cu03 Se01 180.0 . 3_566 ?
Se02 Cu03 Se01 90.044(9) 3_566 3_566 ?
Se02 Cu03 Se01 90.044(8) . . ?
Se02 Cu03 Se01 89.956(8) . 3_566 ?
Se02 Cu03 Se01 89.955(8) 3_566 . ?
Se02 Cu03 Se02 180.0 3_566 . ?
C005 P004 C006 108.92(8) . . ?
C005 P004 C009 106.90(9) . . ?
C006 P004 C009 112.28(9) . . ?
C00B P004 C005 108.62(9) . . ?
C00B P004 C006 109.80(9) . . ?
C00B P004 C009 110.20(9) . . ?
C007 C005 P004 118.13(13) . . ?
C00E C005 P004 121.48(15) . . ?
C00E C005 C007 120.38(17) . . ?
C00J C006 P004 120.65(14) . . ?
C00J C006 C00K 119.60(18) . . ?
C00K C006 P004 119.75(15) . . ?
C005 C007 H007 120.2 . . ?
C00D C007 C005 119.60(18) . . ?
C00D C007 H007 120.2 . . ?
C00A C008 Se02 121.80(13) . . ?
C00A C008 C00C 119.04(18) . . ?
C00C C008 Se02 119.15(16) . . ?
C00H C009 P004 118.71(15) . . ?
C00H C009 C00Q 119.5(2) . . ?
C00Q C009 P004 121.76(17) . . ?
C008 C00A Se01 121.56(13) . . ?
C008 C00A C00M 119.09(18) . . ?
C00M C00A Se01 119.34(17) . . ?
C00G C00B P004 120.59(15) . . ?
C00P C00B P004 119.24(16) . . ?
C00P C00B C00G 119.90(18) . . ?
C008 C00C H00C 119.5 . . ?
C00I C00C C008 121.1(2) . . ?
C00I C00C H00C 119.5 . . ?
C007 C00D H00D 120.0 . . ?
C00F C00D C007 120.0(2) . . ?
C00F C00D H00D 120.0 . . ?
C005 C00E H00E 120.4 . . ?
C005 C00E C00O 119.18(19) . . ?
C00O C00E H00E 120.4 . . ?
C00D C00F H00F 119.7 . . ?
C00D C00F C00O 120.55(19) . . ?
C00O C00F H00F 119.7 . . ?
C00B C00G H00G 120.0 . . ?
C00B C00G C00N 119.9(2) . . ?
C00N C00G H00G 120.0 . . ?
C009 C00H H00H 120.0 . . ?
C00S C00H C009 120.0(2) . . ?
C00S C00H H00H 120.0 . . ?
C00C C00I H00I 120.1 . . ?
C00L C00I C00C 119.8(2) . . ?
C00L C00I H00I 120.1 . . ?
C006 C00J H00J 120.0 . . ?
C00R C00J C006 119.9(2) . . ?
C00R C00J H00J 120.0 . . ?
C006 C00K H00K 120.1 . . ?
C00U C00K C006 119.7(2) . . ?
C00U C00K H00K 120.1 . . ?
C00I C00L H00L 119.9 . . ?
C00I C00L C00M 120.2(2) . . ?
C00M C00L H00L 119.9 . . ?
C00A C00M H00M 119.6 . . ?
C00L C00M C00A 120.8(2) . . ?
C00L C00M H00M 119.6 . . ?
C00G C00N H00N 119.9 . . ?
C00T C00N C00G 120.1(2) . . ?
C00T C00N H00N 119.9 . . ?
C00E C00O H00O 119.9 . . ?
C00F C00O C00E 120.25(19) . . ?
C00F C00O H00O 119.9 . . ?
C00B C00P H00P 120.5 . . ?
C00B C00P C00Y 119.1(2) . . ?
C00Y C00P H00P 120.5 . . ?
C009 C00Q H00Q 120.4 . . ?
C009 C00Q C00V 119.2(3) . . ?
C00V C00Q H00Q 120.4 . . ?
C00J C00R H00R 120.0 . . ?
C00W C00R C00J 120.1(2) . . ?
C00W C00R H00R 120.0 . . ?
C00H C00S H00S 119.8 . . ?
C00X C00S C00H 120.4(3) . . ?
C00X C00S H00S 119.8 . . ?
C00N C00T H00T 119.9 . . ?
C00N C00T C00Y 120.2(2) . . ?
C00Y C00T H00T 119.9 . . ?
C00K C00U H00U 119.9 . . ?
C00W C00U C00K 120.2(2) . . ?
C00W C00U H00U 119.9 . . ?
C00Q C00V H00V 119.7 . . ?
C00X C00V C00Q 120.6(2) . . ?
C00X C00V H00V 119.7 . . ?
C00R C00W H00W 119.8 . . ?
C00U C00W C00R 120.4(2) . . ?
C00U C00W H00W 119.8 . . ?
C00S C00X H00X 119.9 . . ?
C00V C00X C00S 120.2(2) . . ?
C00V C00X H00X 119.9 . . ?
C00P C00Y H00Y 119.6 . . ?
C00T C00Y C00P 120.8(2) . . ?
C00T C00Y H00Y 119.6 . . ?

_olex2_exptl_crystal_mounting_method 'Mounted under paratone'
_olex2_submission_original_sample_id 'Compound 4'
_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_msf6_39_0m
_audit_block_doi                 10.5517/ccdc.csd.cc210dcv
_database_code_depnum_ccdc_archive 'CCDC 1877216'
loop_
_audit_author_name
_audit_author_address
'Majed Fataftah'
;Northwestern University
United States of America
;
_audit_update_record             
;
2018-11-05 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;
_audit_creation_date             2018-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
'tetraphenyl phosphonium nickel bis(dithiocatecholate)'
_chemical_formula_moiety         'C12 H8 Ni S4, 2(C24 H20 P)'
_chemical_formula_sum            'C60 H48 Ni P2 S4'
_chemical_formula_weight         1017.87
_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'
Ni Ni 0.3393 1.1124 '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'

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

_cell_length_a                   11.1212(6)
_cell_length_b                   14.6404(8)
_cell_length_c                   14.8691(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.168(3)
_cell_angle_gamma                90
_cell_volume                     2411.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0943 before and 0.0608 after correction. The Ratio of minimum to maximum transmission is 0.9410. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1060
_exptl_crystal_preparation       
'Made in DMF with NBu4OH, CuCl2, dithiocatechol, and Ph4PBr,'
_exptl_crystal_recrystallization_method 
'Crystallized by layering a solution of DMF under Et2O at -35'
_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  0.0691
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            78942
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.841
_diffrn_reflns_theta_min         1.956
_diffrn_ambient_temperature      99.95
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          none
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5850
_reflns_number_total             7503
_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         0.409
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         7503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.034
_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)+(0.0233P)²+1.6804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0764
_refine_special_details          none
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006), C008(H008), C00A(H00A), C00C(H00C), C00F(H00F),
 C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.500000 1.000000 0.500000 0.01298(7) Uani 1 2 d S T P . .
S002 S 0.61557(4) 0.98191(3) 0.38964(3) 0.01612(8) Uani 1 1 d . . . . .
P003 P 0.47850(3) 0.53482(3) 0.29631(3) 0.01236(8) Uani 1 1 d . . . . .
S004 S 0.36673(4) 0.90613(3) 0.43556(3) 0.01716(9) Uani 1 1 d . . . . .
C005 C 0.60021(15) 0.59272(11) 0.15334(10) 0.0172(3) Uani 1 1 d . . . . .
H005 H 0.669803 0.591350 0.195357 0.021 Uiso 1 1 calc R . . . .
C006 C 0.61591(14) 0.68176(10) 0.35649(10) 0.0149(3) Uani 1 1 d . . . . .
H006 H 0.557561 0.716760 0.320862 0.018 Uiso 1 1 calc R . . . .
C007 C 0.53303(14) 0.91087(10) 0.31162(10) 0.0149(3) Uani 1 1 d . . . . .
C008 C 0.79853(14) 0.67269(11) 0.45545(10) 0.0172(3) Uani 1 1 d . . . . .
H008 H 0.864704 0.702143 0.488388 0.021 Uiso 1 1 calc R . . . .
C009 C 0.34179(14) 0.57385(10) 0.33992(10) 0.0145(3) Uani 1 1 d . . . . .
C00A C 0.69194(14) 0.53459(11) 0.41075(10) 0.0160(3) Uani 1 1 d . . . . .
H00A H 0.684670 0.469993 0.412992 0.019 Uiso 1 1 calc R . . . .
C00B C 0.48744(14) 0.56821(10) 0.18075(10) 0.0151(3) Uani 1 1 d . . . . .
C00C C 0.71200(14) 0.72470(11) 0.40515(10) 0.0161(3) Uani 1 1 d . . . . .
H00C H 0.718736 0.789369 0.404165 0.019 Uiso 1 1 calc R . . . .
C00D C 0.49121(14) 0.41327(10) 0.30787(10) 0.0146(3) Uani 1 1 d . . . . .
C00E C 0.42100(14) 0.87647(10) 0.33269(10) 0.0149(3) Uani 1 1 d . . . . .
C00F C 0.42953(15) 0.36657(11) 0.37152(11) 0.0181(3) Uani 1 1 d . . . . .
H00F H 0.372953 0.397871 0.404536 0.022 Uiso 1 1 calc R . . . .
C00G C 0.57341(15) 0.36675(11) 0.25888(11) 0.0194(3) Uani 1 1 d . . . . .
H00G H 0.614600 0.398095 0.214882 0.023 Uiso 1 1 calc R . . . .
C00H C 0.34628(14) 0.63621(10) 0.41119(10) 0.0165(3) Uani 1 1 d . . . . .
H00H H 0.421997 0.656759 0.438463 0.020 Uiso 1 1 calc R . . . .
C00I C 0.60523(13) 0.58653(10) 0.36008(9) 0.0130(3) Uani 1 1 d . . . . .
C00J C 0.35404(15) 0.82080(10) 0.27013(10) 0.0171(3) Uani 1 1 d . . . . .
H00J H 0.278226 0.797383 0.284022 0.020 Uiso 1 1 calc R . . . .
C00K C 0.57580(16) 0.88854(11) 0.22877(10) 0.0190(3) Uani 1 1 d . . . . .
H00K H 0.651673 0.911436 0.214382 0.023 Uiso 1 1 calc R . . . .
C00L C 0.39734(16) 0.79944(11) 0.18794(10) 0.0203(3) Uani 1 1 d . . . . .
H00L H 0.351043 0.761766 0.145872 0.024 Uiso 1 1 calc R . . . .
C00M C 0.23998(15) 0.66812(11) 0.44214(11) 0.0209(3) Uani 1 1 d . . . . .
H00M H 0.242888 0.710019 0.491072 0.025 Uiso 1 1 calc R . . . .
C00N C 0.38580(15) 0.56822(11) 0.11819(11) 0.0197(3) Uani 1 1 d . . . . .
H00N H 0.309354 0.550336 0.136040 0.024 Uiso 1 1 calc R . . . .
C00O C 0.45136(16) 0.27405(11) 0.38629(11) 0.0216(3) Uani 1 1 d . . . . .
H00O H 0.409199 0.242050 0.429310 0.026 Uiso 1 1 calc R . . . .
C00P C 0.78915(14) 0.57828(11) 0.45798(10) 0.0182(3) Uani 1 1 d . . . . .
H00P H 0.849220 0.543400 0.492034 0.022 Uiso 1 1 calc R . . . .
C00Q C 0.39755(18) 0.59453(11) 0.03000(11) 0.0252(4) Uani 1 1 d . . . . .
H00Q H 0.328800 0.594571 -0.012828 0.030 Uiso 1 1 calc R . . . .
C00R C 0.50829(16) 0.83312(11) 0.16722(11) 0.0212(3) Uani 1 1 d . . . . .
H00R H 0.538047 0.818344 0.111092 0.025 Uiso 1 1 calc R . . . .
C00S C 0.12432(15) 0.57632(12) 0.33160(13) 0.0251(4) Uani 1 1 d . . . . .
H00S H 0.048297 0.556315 0.304396 0.030 Uiso 1 1 calc R . . . .
C00T C 0.22984(15) 0.54285(11) 0.30108(12) 0.0211(3) Uani 1 1 d . . . . .
H00T H 0.226244 0.498938 0.253875 0.025 Uiso 1 1 calc R . . . .
C00U C 0.12946(16) 0.63882(12) 0.40161(12) 0.0236(4) Uani 1 1 d . . . . .
H00U H 0.056838 0.661821 0.422073 0.028 Uiso 1 1 calc R . . . .
C00V C 0.53417(16) 0.22829(11) 0.33867(11) 0.0224(3) Uani 1 1 d . . . . .
H00V H 0.549643 0.165280 0.349694 0.027 Uiso 1 1 calc R . . . .
C00W C 0.61008(17) 0.61900(11) 0.06466(11) 0.0222(3) Uani 1 1 d . . . . .
H00W H 0.686480 0.635749 0.045911 0.027 Uiso 1 1 calc R . . . .
C00X C 0.59460(17) 0.27452(12) 0.27481(12) 0.0249(4) Uani 1 1 d . . . . .
H00X H 0.650820 0.242812 0.241802 0.030 Uiso 1 1 calc R . . . .
C00Y C 0.50898(18) 0.62083(11) 0.00371(11) 0.0253(4) Uani 1 1 d . . . . .
H00Y H 0.515698 0.640207 -0.056606 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 S002 2.1897(4) 3_676 ?
Ni01 S002 2.1897(4) . ?
Ni01 S004 2.1789(4) . ?
Ni01 S004 2.1789(4) 3_676 ?
S002 C007 1.7544(15) . ?
P003 C009 1.7990(16) . ?
P003 C00B 1.7978(16) . ?
P003 C00D 1.7921(15) . ?
P003 C00I 1.7939(15) . ?
S004 C00E 1.7490(16) . ?
C005 H005 0.9500 . ?
C005 C00B 1.400(2) . ?
C005 C00W 1.387(2) . ?
C006 H006 0.9500 . ?
C006 C00C 1.386(2) . ?
C006 C00I 1.401(2) . ?
C007 C00E 1.405(2) . ?
C007 C00K 1.399(2) . ?
C008 H008 0.9500 . ?
C008 C00C 1.391(2) . ?
C008 C00P 1.387(2) . ?
C009 C00H 1.396(2) . ?
C009 C00T 1.400(2) . ?
C00A H00A 0.9500 . ?
C00A C00I 1.395(2) . ?
C00A C00P 1.391(2) . ?
C00B C00N 1.398(2) . ?
C00C H00C 0.9500 . ?
C00D C00F 1.397(2) . ?
C00D C00G 1.396(2) . ?
C00E C00J 1.400(2) . ?
C00F H00F 0.9500 . ?
C00F C00O 1.390(2) . ?
C00G H00G 0.9500 . ?
C00G C00X 1.387(2) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.388(2) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.389(2) . ?
C00K H00K 0.9500 . ?
C00K C00R 1.391(2) . ?
C00L H00L 0.9500 . ?
C00L C00R 1.389(3) . ?
C00M H00M 0.9500 . ?
C00M C00U 1.387(2) . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.384(2) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.384(2) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00Y 1.387(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00T 1.385(2) . ?
C00S C00U 1.383(3) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C00X 1.388(2) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.379(2) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 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
S002 Ni01 S002 180.000(19) 3_676 . ?
S004 Ni01 S002 90.922(15) . . ?
S004 Ni01 S002 90.923(15) 3_676 3_676 ?
S004 Ni01 S002 89.078(15) . 3_676 ?
S004 Ni01 S002 89.078(15) 3_676 . ?
S004 Ni01 S004 180.0 . 3_676 ?
C007 S002 Ni01 105.06(6) . . ?
C00B P003 C009 112.30(7) . . ?
C00D P003 C009 110.05(7) . . ?
C00D P003 C00B 110.55(7) . . ?
C00D P003 C00I 108.48(7) . . ?
C00I P003 C009 108.95(7) . . ?
C00I P003 C00B 106.38(7) . . ?
C00E S004 Ni01 105.46(5) . . ?
C00B C005 H005 120.1 . . ?
C00W C005 H005 120.1 . . ?
C00W C005 C00B 119.82(15) . . ?
C00C C006 H006 120.1 . . ?
C00C C006 C00I 119.71(14) . . ?
C00I C006 H006 120.1 . . ?
C00E C007 S002 119.13(11) . . ?
C00K C007 S002 121.45(13) . . ?
C00K C007 C00E 119.42(14) . . ?
C00C C008 H008 119.7 . . ?
C00P C008 H008 119.7 . . ?
C00P C008 C00C 120.66(14) . . ?
C00H C009 P003 120.51(12) . . ?
C00H C009 C00T 119.65(14) . . ?
C00T C009 P003 119.83(12) . . ?
C00I C00A H00A 120.3 . . ?
C00P C00A H00A 120.3 . . ?
C00P C00A C00I 119.35(15) . . ?
C005 C00B P003 118.43(11) . . ?
C00N C00B P003 121.67(13) . . ?
C00N C00B C005 119.89(14) . . ?
C006 C00C C008 119.72(14) . . ?
C006 C00C H00C 120.1 . . ?
C008 C00C H00C 120.1 . . ?
C00F C00D P003 120.78(12) . . ?
C00G C00D P003 118.94(12) . . ?
C00G C00D C00F 119.95(14) . . ?
C007 C00E S004 119.26(11) . . ?
C00J C00E S004 121.40(13) . . ?
C00J C00E C007 119.33(14) . . ?
C00D C00F H00F 120.2 . . ?
C00O C00F C00D 119.65(15) . . ?
C00O C00F H00F 120.2 . . ?
C00D C00G H00G 120.2 . . ?
C00X C00G C00D 119.66(15) . . ?
C00X C00G H00G 120.2 . . ?
C009 C00H H00H 120.0 . . ?
C00M C00H C009 119.90(15) . . ?
C00M C00H H00H 120.0 . . ?
C006 C00I P003 117.72(11) . . ?
C00A C00I P003 121.84(12) . . ?
C00A C00I C006 120.43(14) . . ?
C00E C00J H00J 119.7 . . ?
C00L C00J C00E 120.66(16) . . ?
C00L C00J H00J 119.7 . . ?
C007 C00K H00K 119.7 . . ?
C00R C00K C007 120.63(16) . . ?
C00R C00K H00K 119.7 . . ?
C00J C00L H00L 120.0 . . ?
C00R C00L C00J 120.04(15) . . ?
C00R C00L H00L 120.0 . . ?
C00H C00M H00M 120.0 . . ?
C00U C00M C00H 119.99(15) . . ?
C00U C00M H00M 120.0 . . ?
C00B C00N H00N 120.3 . . ?
C00Q C00N C00B 119.40(17) . . ?
C00Q C00N H00N 120.3 . . ?
C00F C00O H00O 119.8 . . ?
C00V C00O C00F 120.37(16) . . ?
C00V C00O H00O 119.8 . . ?
C008 C00P C00A 120.10(14) . . ?
C008 C00P H00P 119.9 . . ?
C00A C00P H00P 119.9 . . ?
C00N C00Q H00Q 119.8 . . ?
C00N C00Q C00Y 120.48(16) . . ?
C00Y C00Q H00Q 119.8 . . ?
C00K C00R H00R 120.0 . . ?
C00L C00R C00K 119.91(15) . . ?
C00L C00R H00R 120.0 . . ?
C00T C00S H00S 119.9 . . ?
C00U C00S H00S 119.9 . . ?
C00U C00S C00T 120.11(16) . . ?
C009 C00T H00T 120.1 . . ?
C00S C00T C009 119.89(15) . . ?
C00S C00T H00T 120.1 . . ?
C00M C00U H00U 119.8 . . ?
C00S C00U C00M 120.42(16) . . ?
C00S C00U H00U 119.8 . . ?
C00O C00V H00V 120.0 . . ?
C00O C00V C00X 119.97(15) . . ?
C00X C00V H00V 120.0 . . ?
C005 C00W H00W 120.0 . . ?
C00Y C00W C005 120.02(17) . . ?
C00Y C00W H00W 120.0 . . ?
C00G C00X C00V 120.40(16) . . ?
C00G C00X H00X 119.8 . . ?
C00V C00X H00X 119.8 . . ?
C00Q C00Y H00Y 119.8 . . ?
C00W C00Y C00Q 120.36(16) . . ?
C00W C00Y H00Y 119.8 . . ?

_olex2_exptl_crystal_mounting_method 'Mounted under paratone'
_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_jz5093_0m
_audit_block_doi                 10.5517/ccdc.csd.cc210d9s
_database_code_depnum_ccdc_archive 'CCDC 1877214'
loop_
_audit_author_name
_audit_author_address
'Majed Fataftah'
;Northwestern University
United States of America
;
_audit_update_record             
;
2018-11-05 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;
_audit_creation_date             2018-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
'tetraphenyl phosphonium vanadium tris-dithiocatechol'
_chemical_formula_moiety         'C18 H12 S6 V, 2(C24 H20 P)'
_chemical_formula_sum            'C66 H52 P2 S6 V'
_chemical_formula_weight         1150.31
_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'
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'
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                   13.7448(6)
_cell_length_b                   14.0207(6)
_cell_length_c                   33.4597(15)
_cell_angle_alpha                77.929(2)
_cell_angle_beta                 88.111(2)
_cell_angle_gamma                60.715(2)
_cell_volume                     5481.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0711 before and 0.0563 after correction. The Ratio of minimum to maximum transmission is 0.9394. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2388
_exptl_crystal_preparation       
'Synthesized in MeCN between VO(acac)2 and dithiocatechol with Ph4PBr'
_exptl_crystal_recrystallization_method 
'Crystallized from Et2O diffusion into MeCN'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            88492
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         0.624
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_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_special_details          none
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17727
_reflns_number_total             25012
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1351
_refine_ls_number_reflns         25012
_refine_ls_number_restraints     2286
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      0.967
_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)+(0.0488P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1082
_refine_special_details          none
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
4.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S), C00W(H00W),
 C00X(H00X), C010(H010), C011(H011), C013(H013), C014(H014), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01D(H01D), C01F(H01F), C01G(H01G),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T), C01V(H01V), C01W(H01W),
 C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C02A(H02A), C02C(H02C),
 C02D(H02D), C02E(H02E), C02F(H02F), C02H(H02H), C02J(H02J), C02K(H02K),
 C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02R(H02R),
 C02S(H02S), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C031(H031), C032(H032), C033(H033), C034(H034),
 C035(H035), C036(H036), C037(H037), C038(H038), C039(H039), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M),
 C03N(H03N), C03O(H03O), C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S),
 C03T(H03T), C03U(H03U), C03V(H03V), C03W(H03W), C03X(H03X), C03Y(H03Y),
 C03Z(H03Z), C040(H040), C041(H041), C042(H042), C043(H043), C044(H044),
 C045(H045), C046(H046)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V001 V 0.17227(3) 0.74446(3) 0.37547(2) 0.01421(10) Uani 1 1 d . U . . .
V002 V 0.37247(3) 0.24108(3) 0.12398(2) 0.01477(10) Uani 1 1 d . U . . .
S003 S 0.55390(5) 0.10204(5) 0.15518(2) 0.01689(14) Uani 1 1 d . U . . .
S004 S 0.09054(5) 0.82878(5) 0.43074(2) 0.01725(14) Uani 1 1 d . U . . .
S005 S 0.20737(5) 0.66053(5) 0.31803(2) 0.01700(14) Uani 1 1 d . U . . .
S006 S 0.12907(5) 0.60022(5) 0.40427(2) 0.01724(14) Uani 1 1 d . U . . .
S007 S 0.18811(5) 0.31833(5) 0.09269(2) 0.01775(14) Uani 1 1 d . U . . .
S008 S 0.33110(5) 0.64481(5) 0.42335(2) 0.01741(14) Uani 1 1 d . U . . .
S009 S 0.31163(5) 0.14078(5) 0.17448(2) 0.01765(14) Uani 1 1 d . U . . .
S00A S 0.27705(5) 0.82644(5) 0.34137(2) 0.01855(14) Uani 1 1 d . U . . .
S00B S 0.00973(5) 0.89906(5) 0.33754(2) 0.01792(14) Uani 1 1 d . U . . .
P00C P 0.82832(5) 0.44491(5) 0.34164(2) 0.01350(14) Uani 1 1 d . U . . .
S00D S 0.43351(5) 0.14611(5) 0.06942(2) 0.01733(14) Uani 1 1 d . U . . .
P00E P 0.01318(5) -0.05863(5) 0.09032(2) 0.01416(14) Uani 1 1 d . U . . .
P00F P 0.49871(5) 0.05667(5) 0.40600(2) 0.01381(14) Uani 1 1 d . U . . .
S00G S 0.38325(5) 0.39043(5) 0.07985(2) 0.01911(14) Uani 1 1 d . U . . .
S00H S 0.36436(5) 0.33842(5) 0.17481(2) 0.01862(14) Uani 1 1 d . U . . .
P00I P 0.73010(5) 0.55081(5) 0.15932(2) 0.01436(14) Uani 1 1 d . U . . .
C00J C 0.85341(19) 0.62030(19) 0.19709(7) 0.0166(5) Uani 1 1 d . U . . .
H00J H 0.783489 0.681584 0.200585 0.020 Uiso 1 1 calc R . . . .
C00K C 0.38284(17) 0.04279(18) 0.42667(7) 0.0128(5) Uani 1 1 d . U . . .
C00L C 0.94595(17) 0.32759(19) 0.32766(7) 0.0138(5) Uani 1 1 d . U . . .
C00M C 0.50103(18) 0.16922(19) 0.42285(7) 0.0145(5) Uani 1 1 d . U . . .
C00N C -0.10756(18) 0.07241(19) 0.06726(7) 0.0137(5) Uani 1 1 d . U . . .
C00O C 0.71766(19) 0.66258(19) 0.29468(7) 0.0175(5) Uani 1 1 d . U . . .
H00O H 0.656224 0.650556 0.291778 0.021 Uiso 1 1 calc R . . . .
C00P C 0.98704(18) 0.3377(2) 0.28926(7) 0.0170(5) Uani 1 1 d . U . . .
H00P H 0.958685 0.409402 0.271302 0.020 Uiso 1 1 calc R . . . .
C00Q C 0.61195(18) 0.65649(19) 0.17841(7) 0.0156(5) Uani 1 1 d . U . . .
C00R C 0.55639(18) 0.1481(2) 0.46063(7) 0.0162(5) Uani 1 1 d . U . . .
H00R H 0.598896 0.073420 0.476159 0.019 Uiso 1 1 calc R . . . .
C00S C 0.70727(19) 0.37444(19) 0.30308(7) 0.0160(5) Uani 1 1 d . U . . .
H00S H 0.775902 0.327121 0.293061 0.019 Uiso 1 1 calc R . . . .
C00T C 0.85677(18) 0.53460(19) 0.18117(7) 0.0147(5) Uani 1 1 d . U . . .
C00U C 0.16388(17) 0.51062(19) 0.37041(7) 0.0156(5) Uani 1 1 d . U . . .
C00V C 0.13826(18) -0.05492(18) 0.07537(7) 0.0145(5) Uani 1 1 d . U . . .
C00W C 0.19459(18) -0.10224(19) 0.04313(7) 0.0170(5) Uani 1 1 d . U . . .
H00W H 0.168667 -0.139339 0.029347 0.020 Uiso 1 1 calc R . . . .
C00X C -0.09507(18) 0.16419(19) 0.04950(7) 0.0156(5) Uani 1 1 d . U . . .
H00X H -0.022383 0.155495 0.046485 0.019 Uiso 1 1 calc R . . . .
C00Y C 0.70435(18) 0.44182(18) 0.32884(7) 0.0147(5) Uani 1 1 d . U . . .
C00Z C 0.01479(18) -0.17529(19) 0.07531(7) 0.0165(5) Uani 1 1 d . U . . .
C010 C 0.57148(18) 0.6257(2) 0.21470(7) 0.0192(6) Uani 1 1 d . U . . .
H010 H 0.603485 0.548755 0.227974 0.023 Uiso 1 1 calc R . . . .
C011 C 0.78652(19) 0.34057(19) 0.20724(7) 0.0171(5) Uani 1 1 d . U . . .
H011 H 0.834287 0.350699 0.223709 0.021 Uiso 1 1 calc R . . . .
C012 C -0.07072(18) 0.98479(19) 0.37060(7) 0.0158(5) Uani 1 1 d . U . . .
C013 C 0.29571(18) 0.13152(19) 0.44043(7) 0.0171(5) Uani 1 1 d . U . . .
H013 H 0.301639 0.195395 0.441986 0.021 Uiso 1 1 calc R . . . .
C014 C 0.64161(19) -0.1432(2) 0.45985(8) 0.0210(6) Uani 1 1 d . U . . .
H014 H 0.580035 -0.127835 0.476207 0.025 Uiso 1 1 calc R . . . .
C015 C 0.72607(18) 0.42155(19) 0.17248(7) 0.0151(5) Uani 1 1 d . U . . .
C016 C 0.17613(18) 0.17502(19) 0.15940(7) 0.0150(5) Uani 1 1 d . U . . .
C017 C 0.43955(18) 0.27854(19) 0.39991(7) 0.0157(5) Uani 1 1 d . U . . .
H017 H 0.402345 0.293016 0.374103 0.019 Uiso 1 1 calc R . . . .
C018 C -0.30800(19) 0.1908(2) 0.05954(7) 0.0181(5) Uani 1 1 d . U . . .
H018 H -0.380675 0.200301 0.063554 0.022 Uiso 1 1 calc R . . . .
C019 C 0.77686(19) 0.2445(2) 0.21787(8) 0.0198(6) Uani 1 1 d . U . . .
H019 H 0.818136 0.188490 0.241612 0.024 Uiso 1 1 calc R . . . .
C01A C 1.06924(19) 0.2432(2) 0.27733(8) 0.0202(6) Uani 1 1 d . U . . .
H01A H 1.097224 0.249823 0.251147 0.024 Uiso 1 1 calc R . . . .
C01B C 0.62893(18) -0.07069(19) 0.42273(7) 0.0154(5) Uani 1 1 d . U . . .
C01C C 0.81929(18) 0.57481(19) 0.31506(7) 0.0136(5) Uani 1 1 d . U . . .
C01D C 0.61411(19) -0.05199(19) 0.06060(8) 0.0183(5) Uani 1 1 d . U . . .
H01D H 0.579328 -0.037059 0.034248 0.022 Uiso 1 1 calc R . . . .
C01E C 0.61382(18) 0.00264(19) 0.12484(7) 0.0155(5) Uani 1 1 d . U . . .
C01F C 0.37441(19) -0.05159(19) 0.42508(7) 0.0171(5) Uani 1 1 d . U . . .
H01F H 0.434893 -0.113434 0.416707 0.020 Uiso 1 1 calc R . . . .
C01G C 0.60949(19) 0.3766(2) 0.29208(7) 0.0199(6) Uani 1 1 d . U . . .
H01G H 0.610967 0.331251 0.274325 0.024 Uiso 1 1 calc R . . . .
C01H C 0.19397(17) 0.54057(19) 0.33123(7) 0.0158(5) Uani 1 1 d . U . . .
C01I C 0.56232(18) 0.02452(18) 0.08595(7) 0.0145(5) Uani 1 1 d . U . . .
C01J C 0.90932(19) 0.5932(2) 0.31829(7) 0.0181(5) Uani 1 1 d . U . . .
H01J H 0.979807 0.532875 0.330598 0.022 Uiso 1 1 calc R . . . .
C01K C 0.01748(18) 0.26932(19) 0.10898(8) 0.0184(5) Uani 1 1 d . U . . .
H01K H -0.018102 0.317393 0.083143 0.022 Uiso 1 1 calc R . . . .
C01L C 0.95200(19) 0.6160(2) 0.20778(7) 0.0202(6) Uani 1 1 d . U . . .
H01L H 0.949928 0.674375 0.218607 0.024 Uiso 1 1 calc R . . . .
C01M C -0.04371(19) -0.1607(2) 0.03942(7) 0.0193(6) Uani 1 1 d . U . . .
H01M H -0.090054 -0.087595 0.023225 0.023 Uiso 1 1 calc R . . . .
C01N C 0.19088(19) 0.0345(2) 0.44881(7) 0.0191(6) Uani 1 1 d . U . . .
H01N H 0.124149 0.032643 0.455753 0.023 Uiso 1 1 calc R . . . .
C01O C 0.20008(19) 0.1262(2) 0.45189(7) 0.0208(6) Uani 1 1 d . U . . .
H01O H 0.141079 0.185841 0.461830 0.025 Uiso 1 1 calc R . . . .
C01P C -0.17013(18) 1.08538(19) 0.35662(8) 0.0194(6) Uani 1 1 d . U . . .
H01P H -0.194563 1.109264 0.328278 0.023 Uiso 1 1 calc R . . . .
C01Q C 0.98866(18) 0.22237(19) 0.35427(7) 0.0169(5) Uani 1 1 d . U . . .
H01Q H 0.961443 0.215268 0.380570 0.020 Uiso 1 1 calc R . . . .
C01R C 0.54921(19) 0.2360(2) 0.47532(7) 0.0189(6) Uani 1 1 d . U . . .
H01R H 0.586653 0.222102 0.501010 0.023 Uiso 1 1 calc R . . . .
C01S C 0.12330(18) 0.24922(19) 0.12171(7) 0.0154(5) Uani 1 1 d . U . . .
C01T C -0.21469(18) 0.0857(2) 0.07126(7) 0.0162(5) Uani 1 1 d . U . . .
H01T H -0.223524 0.022309 0.082061 0.019 Uiso 1 1 calc R . . . .
C01U C 0.37383(18) 0.48495(19) 0.10875(8) 0.0192(6) Uani 1 1 d . U . . .
C01V C 0.96018(18) 0.44249(19) 0.17757(7) 0.0162(5) Uani 1 1 d . U . . .
H01V H 0.962827 0.382101 0.168026 0.019 Uiso 1 1 calc R . . . .
C01W C 0.16105(17) 0.41009(19) 0.38112(8) 0.0181(5) Uani 1 1 d . U . . .
H01W H 0.142734 0.387923 0.407802 0.022 Uiso 1 1 calc R . . . .
C01X C 0.42940(18) 0.68591(19) 0.40653(8) 0.0174(5) Uani 1 1 d . U . . .
C01Y C 1.0535(2) 0.5267(2) 0.20270(7) 0.0208(6) Uani 1 1 d . U . . .
H01Y H 1.121043 0.525022 0.209439 0.025 Uiso 1 1 calc R . . . .
C01Z C 0.27731(19) -0.0550(2) 0.43578(7) 0.0177(5) Uani 1 1 d . U . . .
H01Z H 0.270435 -0.118292 0.434138 0.021 Uiso 1 1 calc R . . . .
C020 C 1.07115(18) 0.1283(2) 0.34201(8) 0.0181(5) Uani 1 1 d . U . . .
H020 H 1.100530 0.056508 0.359966 0.022 Uiso 1 1 calc R . . . .
C021 C 0.48691(19) 0.3453(2) 0.45236(7) 0.0200(6) Uani 1 1 d . U . . .
H021 H 0.481599 0.405804 0.462593 0.024 Uiso 1 1 calc R . . . .
C022 C -0.29531(19) 0.2823(2) 0.04194(7) 0.0210(6) Uani 1 1 d . U . . .
H022 H -0.359400 0.354510 0.033819 0.025 Uiso 1 1 calc R . . . .
C023 C 0.36899(18) 0.45931(19) 0.15141(8) 0.0176(5) Uani 1 1 d . U . . .
C024 C 0.7450(2) -0.2387(2) 0.47311(8) 0.0240(6) Uani 1 1 d . U . . .
H024 H 0.753850 -0.289231 0.498375 0.029 Uiso 1 1 calc R . . . .
C025 C 0.21820(18) 0.47072(19) 0.30341(8) 0.0191(6) Uani 1 1 d . U . . .
H025 H 0.237987 0.491282 0.276809 0.023 Uiso 1 1 calc R . . . .
C026 C -0.23350(19) 1.1507(2) 0.38352(8) 0.0205(6) Uani 1 1 d . U . . .
H026 H -0.301519 1.218220 0.373683 0.025 Uiso 1 1 calc R . . . .
C027 C 0.64728(19) 0.3112(2) 0.15881(8) 0.0221(6) Uani 1 1 d . U . . .
H027 H 0.600171 0.300626 0.142184 0.027 Uiso 1 1 calc R . . . .
C028 C 0.7071(2) 0.7665(2) 0.27884(8) 0.0214(6) Uani 1 1 d . U . . .
H028 H 0.639147 0.825522 0.264160 0.026 Uiso 1 1 calc R . . . .
C029 C -0.03485(18) 0.95126(19) 0.41234(7) 0.0164(5) Uani 1 1 d . U . . .
C02A C -0.08659(19) -0.03501(19) 0.16451(7) 0.0165(5) Uani 1 1 d . U . . .
H02A H -0.156037 0.013294 0.148639 0.020 Uiso 1 1 calc R . . . .
C02B C 0.84043(18) 0.43107(19) 0.39610(7) 0.0152(5) Uani 1 1 d . U . . .
C02C C 1.05812(19) 0.4394(2) 0.18786(7) 0.0182(5) Uani 1 1 d . U . . .
H02C H 1.128355 0.377779 0.184823 0.022 Uiso 1 1 calc R . . . .
C02D C -0.09974(19) 1.0188(2) 0.43933(8) 0.0208(6) Uani 1 1 d . U . . .
H02D H -0.075889 0.996143 0.467707 0.025 Uiso 1 1 calc R . . . .
C02E C -0.18922(19) 0.2689(2) 0.03614(7) 0.0204(6) Uani 1 1 d . U . . .
H02E H -0.180923 0.331199 0.023044 0.024 Uiso 1 1 calc R . . . .
C02F C 0.17734(19) -0.00148(19) 0.09566(8) 0.0198(6) Uani 1 1 d . U . . .
H02F H 0.139803 0.029884 0.117887 0.024 Uiso 1 1 calc R . . . .
C02G C 0.01323(19) -0.07985(19) 0.14512(7) 0.0167(5) Uani 1 1 d . U . . .
C02H C 0.43302(19) 0.3663(2) 0.41506(8) 0.0200(6) Uani 1 1 d . U . . .
H02H H 0.391154 0.441170 0.399562 0.024 Uiso 1 1 calc R . . . .
C02I C 0.40873(18) 0.76111(19) 0.36871(8) 0.0184(6) Uani 1 1 d . U . . .
C02J C -0.0340(2) -0.2537(2) 0.02739(8) 0.0229(6) Uani 1 1 d . U . . .
H02J H -0.073561 -0.244418 0.002840 0.027 Uiso 1 1 calc R . . . .
C02K C 0.50976(19) 0.4452(2) 0.30708(8) 0.0213(6) Uani 1 1 d . U . . .
H02K H 0.442914 0.446682 0.299524 0.026 Uiso 1 1 calc R . . . .
C02L C 0.32624(19) -0.0410(2) 0.05143(8) 0.0218(6) Uani 1 1 d . U . . .
H02L H 0.390790 -0.036127 0.043193 0.026 Uiso 1 1 calc R . . . .
C02M C 0.65631(18) 0.4068(2) 0.14814(8) 0.0201(6) Uani 1 1 d . U . . .
H02M H 0.615147 0.462361 0.124290 0.024 Uiso 1 1 calc R . . . .
C02N C 0.60348(18) 0.50998(19) 0.34398(7) 0.0172(5) Uani 1 1 d . U . . .
H02N H 0.601439 0.555320 0.361847 0.021 Uiso 1 1 calc R . . . .
C02O C 0.53103(19) 0.6417(2) 0.42982(8) 0.0224(6) Uani 1 1 d . U . . .
H02O H 0.544805 0.592103 0.455757 0.027 Uiso 1 1 calc R . . . .
C02P C 0.01555(19) 0.1485(2) 0.17144(8) 0.0217(6) Uani 1 1 d . U . . .
H02P H -0.021820 0.115816 0.188565 0.026 Uiso 1 1 calc R . . . .
C02Q C 0.72507(18) 0.58931(19) 0.10442(7) 0.0155(5) Uani 1 1 d . U . . .
C02R C 0.8348(2) -0.2599(2) 0.44932(8) 0.0252(6) Uani 1 1 d . U . . .
H02R H 0.905538 -0.324385 0.458697 0.030 Uiso 1 1 calc R . . . .
C02S C 0.18487(18) 0.3419(2) 0.35303(8) 0.0215(6) Uani 1 1 d . U . . .
H02S H 0.181351 0.274519 0.360528 0.026 Uiso 1 1 calc R . . . .
C02T C 0.47943(18) 0.08905(19) 0.35095(7) 0.0162(5) Uani 1 1 d . U . . .
C02U C 0.48479(19) 0.7065(2) 0.23162(8) 0.0232(6) Uani 1 1 d . U . . .
H02U H 0.457240 0.685066 0.256307 0.028 Uiso 1 1 calc R . . . .
C02V C 0.70650(19) 0.2307(2) 0.19360(8) 0.0214(6) Uani 1 1 d . U . . .
H02V H 0.699130 0.165471 0.201005 0.026 Uiso 1 1 calc R . . . .
C02W C 0.71494(19) -0.1486(2) 0.07356(8) 0.0207(6) Uani 1 1 d . U . . .
H02W H 0.749472 -0.199699 0.056144 0.025 Uiso 1 1 calc R . . . .
C02X C 0.90052(18) 0.47025(19) 0.41373(7) 0.0191(6) Uani 1 1 d . U . . .
H02X H 0.931392 0.510331 0.396747 0.023 Uiso 1 1 calc R . . . .
C02Y C 0.7956(2) 0.7851(2) 0.28433(8) 0.0246(6) Uani 1 1 d . U . . .
H02Y H 0.786736 0.857824 0.274693 0.030 Uiso 1 1 calc R . . . .
C02Z C 0.08169(19) -0.2826(2) 0.09951(8) 0.0220(6) Uani 1 1 d . U . . .
H02Z H 0.120636 -0.292439 0.124294 0.026 Uiso 1 1 calc R . . . .
C030 C 0.43877(19) 0.8185(2) 0.21225(8) 0.0244(6) Uani 1 1 d . U . . .
H030 H 0.380009 0.874143 0.223888 0.029 Uiso 1 1 calc R . . . .
C031 C 0.71998(19) -0.0940(2) 0.39870(8) 0.0216(6) Uani 1 1 d . U . . .
H031 H 0.711232 -0.044896 0.373078 0.026 Uiso 1 1 calc R . . . .
C032 C 0.40989(18) 0.06360(19) 0.33127(7) 0.0180(5) Uani 1 1 d . U . . .
H032 H 0.365681 0.036648 0.346750 0.022 Uiso 1 1 calc R . . . .
C033 C 0.12180(19) 0.1251(2) 0.18405(8) 0.0197(6) Uani 1 1 d . U . . .
H033 H 0.157701 0.074951 0.209532 0.024 Uiso 1 1 calc R . . . .
C034 C 0.36814(18) 0.5319(2) 0.17491(8) 0.0220(6) Uani 1 1 d . U . . .
H034 H 0.366972 0.514194 0.203857 0.026 Uiso 1 1 calc R . . . .
C035 C 0.21351(18) 0.3722(2) 0.31440(8) 0.0229(6) Uani 1 1 d . U . . .
H035 H 0.229969 0.325633 0.295387 0.027 Uiso 1 1 calc R . . . .
C036 C 1.11054(19) 0.1388(2) 0.30382(7) 0.0193(6) Uani 1 1 d . U . . .
H036 H 1.166522 0.073950 0.295543 0.023 Uiso 1 1 calc R . . . .
C037 C 0.56396(19) 0.7693(2) 0.15905(8) 0.0221(6) Uani 1 1 d . U . . .
H037 H 0.590342 0.791025 0.134105 0.027 Uiso 1 1 calc R . . . .
C038 C -0.0836(2) -0.0612(2) 0.20660(7) 0.0205(6) Uani 1 1 d . U . . .
H038 H -0.151366 -0.031315 0.219666 0.025 Uiso 1 1 calc R . . . .
C039 C 0.82427(19) 0.55289(19) 0.08460(7) 0.0173(5) Uani 1 1 d . U . . .
H039 H 0.894475 0.515769 0.100198 0.021 Uiso 1 1 calc R . . . .
C03A C 0.8966(2) 0.6982(2) 0.30374(8) 0.0225(6) Uani 1 1 d . U . . .
H03A H 0.957316 0.710982 0.307038 0.027 Uiso 1 1 calc R . . . .
C03B C 0.28859(19) -0.0947(2) 0.03135(7) 0.0222(6) Uani 1 1 d . U . . .
H03B H 0.327263 -0.126696 0.009381 0.027 Uiso 1 1 calc R . . . .
C03C C 0.71533(18) -0.09733(19) 0.13767(8) 0.0177(5) Uani 1 1 d . U . . .
H03C H 0.749705 -0.114543 0.164312 0.021 Uiso 1 1 calc R . . . .
C03D C -0.03575(19) 0.2196(2) 0.13377(8) 0.0214(6) Uani 1 1 d . U . . .
H03D H -0.107726 0.234426 0.124907 0.026 Uiso 1 1 calc R . . . .
C03E C 0.27108(19) 0.0057(2) 0.08329(8) 0.0223(6) Uani 1 1 d . U . . .
H03E H 0.297350 0.042980 0.096820 0.027 Uiso 1 1 calc R . . . .
C03F C 0.8199(2) 0.5709(2) 0.04250(7) 0.0214(6) Uani 1 1 d . U . . .
H03F H 0.887517 0.544955 0.029226 0.026 Uiso 1 1 calc R . . . .
C03G C 0.6227(2) 0.6458(2) 0.08062(8) 0.0241(6) Uani 1 1 d . U . . .
H03G H 0.554656 0.671712 0.093607 0.029 Uiso 1 1 calc R . . . .
C03H C 0.4058(2) 0.0779(2) 0.28901(8) 0.0224(6) Uani 1 1 d . U . . .
H03H H 0.359040 0.059904 0.275626 0.027 Uiso 1 1 calc R . . . .
C03I C 0.4687(2) 0.1180(2) 0.26612(8) 0.0237(6) Uani 1 1 d . U . . .
H03I H 0.466201 0.126451 0.237186 0.028 Uiso 1 1 calc R . . . .
C03J C 0.76602(19) -0.1711(2) 0.11216(8) 0.0206(6) Uani 1 1 d . U . . .
H03J H 0.835870 -0.237243 0.120996 0.025 Uiso 1 1 calc R . . . .
C03K C 0.50698(19) 0.5114(2) 0.33299(8) 0.0215(6) Uani 1 1 d . U . . .
H03K H 0.438372 0.557976 0.343224 0.026 Uiso 1 1 calc R . . . .
C03L C 0.37200(18) 0.5848(2) 0.09033(8) 0.0225(6) Uani 1 1 d . U . . .
H03L H 0.372786 0.603820 0.061403 0.027 Uiso 1 1 calc R . . . .
C03M C 0.0334(2) -0.3603(2) 0.05125(8) 0.0256(6) Uani 1 1 d . U . . .
H03M H 0.040259 -0.423840 0.042891 0.031 Uiso 1 1 calc R . . . .
C03N C 0.0173(2) -0.1307(2) 0.23017(8) 0.0250(6) Uani 1 1 d . U . . .
H03N H 0.018596 -0.148758 0.259215 0.030 Uiso 1 1 calc R . . . .
C03O C 0.6112(2) 0.6694(2) 0.41551(9) 0.0271(7) Uani 1 1 d . U . . .
H03O H 0.679144 0.639992 0.431844 0.033 Uiso 1 1 calc R . . . .
C03P C 0.49279(19) 0.7848(2) 0.35411(8) 0.0226(6) Uani 1 1 d . U . . .
H03P H 0.481035 0.832383 0.327835 0.027 Uiso 1 1 calc R . . . .
C03Q C 0.5412(2) 0.1318(2) 0.32759(8) 0.0224(6) Uani 1 1 d . U . . .
H03Q H 0.587259 0.151112 0.340703 0.027 Uiso 1 1 calc R . . . .
C03R C -0.19737(19) 1.1173(2) 0.42487(8) 0.0230(6) Uani 1 1 d . U . . .
H03R H -0.240241 1.162588 0.443249 0.028 Uiso 1 1 calc R . . . .
C03S C 0.8228(2) -0.1887(2) 0.41227(9) 0.0261(6) Uani 1 1 d . U . . .
H03S H 0.884696 -0.204402 0.396084 0.031 Uiso 1 1 calc R . . . .
C03T C 0.36905(19) 0.6562(2) 0.11373(9) 0.0267(6) Uani 1 1 d . U . . .
H03T H 0.367065 0.724313 0.100841 0.032 Uiso 1 1 calc R . . . .
C03U C 0.9152(2) 0.4508(2) 0.45583(8) 0.0247(6) Uani 1 1 d . U . . .
H03U H 0.957118 0.476783 0.467675 0.030 Uiso 1 1 calc R . . . .
C03V C 0.7187(2) 0.6263(2) 0.01934(8) 0.0263(6) Uani 1 1 d . U . . .
H03V H 0.716728 0.638331 -0.009708 0.032 Uiso 1 1 calc R . . . .
C03W C 0.0906(2) -0.3744(2) 0.08701(9) 0.0271(6) Uani 1 1 d . U . . .
H03W H 0.136519 -0.447740 0.103188 0.033 Uiso 1 1 calc R . . . .
C03X C 0.36899(19) 0.6287(2) 0.15606(9) 0.0265(6) Uani 1 1 d . U . . .
H03X H 0.369536 0.676932 0.172104 0.032 Uiso 1 1 calc R . . . .
C03Y C 0.4778(2) 0.8500(2) 0.17602(9) 0.0276(6) Uani 1 1 d . U . . .
H03Y H 0.445521 0.927029 0.162799 0.033 Uiso 1 1 calc R . . . .
C03Z C 0.5356(2) 0.1459(2) 0.28559(8) 0.0266(6) Uani 1 1 d . U . . .
H03Z H 0.577891 0.174950 0.269851 0.032 Uiso 1 1 calc R . . . .
C040 C 0.5932(2) 0.7399(2) 0.37748(9) 0.0264(7) Uani 1 1 d . U . . .
H040 H 0.649261 0.757454 0.367392 0.032 Uiso 1 1 calc R . . . .
C041 C 0.1141(2) -0.1485(2) 0.16904(8) 0.0258(6) Uani 1 1 d . U . . .
H041 H 0.182328 -0.178358 0.156247 0.031 Uiso 1 1 calc R . . . .
C042 C 0.1156(2) -0.1736(2) 0.21116(8) 0.0292(7) Uani 1 1 d . U . . .
H042 H 0.184954 -0.220728 0.227221 0.035 Uiso 1 1 calc R . . . .
C043 C 0.7951(2) 0.3730(2) 0.42175(8) 0.0238(6) Uani 1 1 d . U . . .
H043 H 0.754205 0.345541 0.410203 0.029 Uiso 1 1 calc R . . . .
C044 C 0.6202(2) 0.6641(2) 0.03847(8) 0.0302(7) Uani 1 1 d . U . . .
H044 H 0.550381 0.702847 0.022519 0.036 Uiso 1 1 calc R . . . .
C045 C 0.8696(2) 0.3942(2) 0.48088(8) 0.0301(7) Uani 1 1 d . U . . .
H045 H 0.879691 0.381783 0.509828 0.036 Uiso 1 1 calc R . . . .
C046 C 0.8097(2) 0.3556(2) 0.46393(8) 0.0309(7) Uani 1 1 d . U . . .
H046 H 0.778062 0.316742 0.481218 0.037 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V001 S004 2.3574(7) . ?
V001 S005 2.3749(7) . ?
V001 S006 2.3861(7) . ?
V001 S008 2.3653(7) . ?
V001 S00A 2.3790(7) . ?
V001 S00B 2.3662(7) . ?
V002 S003 2.3819(7) . ?
V002 S007 2.3886(7) . ?
V002 S009 2.3655(7) . ?
V002 S00D 2.3733(7) . ?
V002 S00G 2.3628(7) . ?
V002 S00H 2.3618(7) . ?
S003 C01E 1.751(2) . ?
S004 C029 1.741(2) . ?
S005 C01H 1.745(2) . ?
S006 C00U 1.750(2) . ?
S007 C01S 1.752(2) . ?
S008 C01X 1.746(2) . ?
S009 C016 1.743(2) . ?
S00A C02I 1.757(2) . ?
S00B C012 1.751(2) . ?
P00C C00L 1.791(2) . ?
P00C C00Y 1.794(2) . ?
P00C C01C 1.798(2) . ?
P00C C02B 1.796(2) . ?
S00D C01I 1.750(2) . ?
P00E C00N 1.798(2) . ?
P00E C00V 1.797(2) . ?
P00E C00Z 1.799(2) . ?
P00E C02G 1.795(2) . ?
P00F C00K 1.796(2) . ?
P00F C00M 1.798(2) . ?
P00F C01B 1.796(2) . ?
P00F C02T 1.798(2) . ?
S00G C01U 1.752(2) . ?
S00H C023 1.743(2) . ?
P00I C00Q 1.793(2) . ?
P00I C00T 1.801(2) . ?
P00I C015 1.801(2) . ?
P00I C02Q 1.797(2) . ?
C00J H00J 0.9500 . ?
C00J C00T 1.393(3) . ?
C00J C01L 1.382(3) . ?
C00K C013 1.393(3) . ?
C00K C01F 1.395(3) . ?
C00L C00P 1.394(3) . ?
C00L C01Q 1.397(3) . ?
C00M C00R 1.397(3) . ?
C00M C017 1.391(3) . ?
C00N C00X 1.389(3) . ?
C00N C01T 1.397(3) . ?
C00O H00O 0.9500 . ?
C00O C01C 1.400(3) . ?
C00O C028 1.379(3) . ?
C00P H00P 0.9500 . ?
C00P C01A 1.385(3) . ?
C00Q C010 1.393(3) . ?
C00Q C037 1.391(3) . ?
C00R H00R 0.9500 . ?
C00R C01R 1.379(3) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.392(3) . ?
C00S C01G 1.389(3) . ?
C00T C01V 1.400(3) . ?
C00U C01H 1.403(3) . ?
C00U C01W 1.399(3) . ?
C00V C00W 1.395(3) . ?
C00V C02F 1.393(3) . ?
C00W H00W 0.9500 . ?
C00W C03B 1.385(3) . ?
C00X H00X 0.9500 . ?
C00X C02E 1.391(3) . ?
C00Y C02N 1.397(3) . ?
C00Z C01M 1.390(3) . ?
C00Z C02Z 1.397(3) . ?
C010 H010 0.9500 . ?
C010 C02U 1.388(3) . ?
C011 H011 0.9500 . ?
C011 C015 1.386(3) . ?
C011 C019 1.389(3) . ?
C012 C01P 1.398(3) . ?
C012 C029 1.400(3) . ?
C013 H013 0.9500 . ?
C013 C01O 1.389(3) . ?
C014 H014 0.9500 . ?
C014 C01B 1.385(3) . ?
C014 C024 1.393(3) . ?
C015 C02M 1.394(3) . ?
C016 C01S 1.404(3) . ?
C016 C033 1.399(3) . ?
C017 H017 0.9500 . ?
C017 C02H 1.389(3) . ?
C018 H018 0.9500 . ?
C018 C01T 1.384(3) . ?
C018 C022 1.385(3) . ?
C019 H019 0.9500 . ?
C019 C02V 1.390(3) . ?
C01A H01A 0.9500 . ?
C01A C036 1.389(3) . ?
C01B C031 1.401(3) . ?
C01C C01J 1.393(3) . ?
C01D H01D 0.9500 . ?
C01D C01I 1.404(3) . ?
C01D C02W 1.379(3) . ?
C01E C01I 1.403(3) . ?
C01E C03C 1.404(3) . ?
C01F H01F 0.9500 . ?
C01F C01Z 1.391(3) . ?
C01G H01G 0.9500 . ?
C01G C02K 1.386(3) . ?
C01H C025 1.407(3) . ?
C01J H01J 0.9500 . ?
C01J C03A 1.374(3) . ?
C01K H01K 0.9500 . ?
C01K C01S 1.402(3) . ?
C01K C03D 1.388(3) . ?
C01L H01L 0.9500 . ?
C01L C01Y 1.382(3) . ?
C01M H01M 0.9500 . ?
C01M C02J 1.388(3) . ?
C01N H01N 0.9500 . ?
C01N C01O 1.377(3) . ?
C01N C01Z 1.383(3) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C026 1.386(3) . ?
C01Q H01Q 0.9500 . ?
C01Q C020 1.388(3) . ?
C01R H01R 0.9500 . ?
C01R C021 1.392(3) . ?
C01T H01T 0.9500 . ?
C01U C023 1.405(3) . ?
C01U C03L 1.395(3) . ?
C01V H01V 0.9500 . ?
C01V C02C 1.378(3) . ?
C01W H01W 0.9500 . ?
C01W C02S 1.398(3) . ?
C01X C02I 1.403(3) . ?
C01X C02O 1.402(3) . ?
C01Y H01Y 0.9500 . ?
C01Y C02C 1.388(3) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C036 1.379(3) . ?
C021 H021 0.9500 . ?
C021 C02H 1.374(3) . ?
C022 H022 0.9500 . ?
C022 C02E 1.388(3) . ?
C023 C034 1.406(3) . ?
C024 H024 0.9500 . ?
C024 C02R 1.386(3) . ?
C025 H025 0.9500 . ?
C025 C035 1.385(3) . ?
C026 H026 0.9500 . ?
C026 C03R 1.388(3) . ?
C027 H027 0.9500 . ?
C027 C02M 1.378(3) . ?
C027 C02V 1.380(3) . ?
C028 H028 0.9500 . ?
C028 C02Y 1.388(3) . ?
C029 C02D 1.409(3) . ?
C02A H02A 0.9500 . ?
C02A C02G 1.402(3) . ?
C02A C038 1.376(3) . ?
C02B C02X 1.394(3) . ?
C02B C043 1.398(3) . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9500 . ?
C02D C03R 1.376(3) . ?
C02E H02E 0.9500 . ?
C02F H02F 0.9500 . ?
C02F C03E 1.384(3) . ?
C02G C041 1.391(3) . ?
C02H H02H 0.9500 . ?
C02I C03P 1.398(3) . ?
C02J H02J 0.9500 . ?
C02J C03M 1.387(4) . ?
C02K H02K 0.9500 . ?
C02K C03K 1.384(3) . ?
C02L H02L 0.9500 . ?
C02L C03B 1.380(3) . ?
C02L C03E 1.376(3) . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02N C03K 1.378(3) . ?
C02O H02O 0.9500 . ?
C02O C03O 1.379(3) . ?
C02P H02P 0.9500 . ?
C02P C033 1.390(3) . ?
C02P C03D 1.388(3) . ?
C02Q C039 1.400(3) . ?
C02Q C03G 1.400(3) . ?
C02R H02R 0.9500 . ?
C02R C03S 1.377(4) . ?
C02S H02S 0.9500 . ?
C02S C035 1.381(3) . ?
C02T C032 1.396(3) . ?
C02T C03Q 1.396(3) . ?
C02U H02U 0.9500 . ?
C02U C030 1.384(3) . ?
C02V H02V 0.9500 . ?
C02W H02W 0.9500 . ?
C02W C03J 1.390(3) . ?
C02X H02X 0.9500 . ?
C02X C03U 1.380(3) . ?
C02Y H02Y 0.9500 . ?
C02Y C03A 1.380(3) . ?
C02Z H02Z 0.9500 . ?
C02Z C03W 1.384(3) . ?
C030 H030 0.9500 . ?
C030 C03Y 1.385(4) . ?
C031 H031 0.9500 . ?
C031 C03S 1.386(3) . ?
C032 H032 0.9500 . ?
C032 C03H 1.385(3) . ?
C033 H033 0.9500 . ?
C034 H034 0.9500 . ?
C034 C03X 1.377(3) . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C037 H037 0.9500 . ?
C037 C03Y 1.385(3) . ?
C038 H038 0.9500 . ?
C038 C03N 1.386(3) . ?
C039 H039 0.9500 . ?
C039 C03F 1.376(3) . ?
C03A H03A 0.9500 . ?
C03B H03B 0.9500 . ?
C03C H03C 0.9500 . ?
C03C C03J 1.381(3) . ?
C03D H03D 0.9500 . ?
C03E H03E 0.9500 . ?
C03F H03F 0.9500 . ?
C03F C03V 1.379(3) . ?
C03G H03G 0.9500 . ?
C03G C044 1.378(3) . ?
C03H H03H 0.9500 . ?
C03H C03I 1.379(3) . ?
C03I H03I 0.9500 . ?
C03I C03Z 1.386(3) . ?
C03J H03J 0.9500 . ?
C03K H03K 0.9500 . ?
C03L H03L 0.9500 . ?
C03L C03T 1.379(3) . ?
C03M H03M 0.9500 . ?
C03M C03W 1.378(4) . ?
C03N H03N 0.9500 . ?
C03N C042 1.379(3) . ?
C03O H03O 0.9500 . ?
C03O C040 1.383(4) . ?
C03P H03P 0.9500 . ?
C03P C040 1.388(3) . ?
C03Q H03Q 0.9500 . ?
C03Q C03Z 1.377(3) . ?
C03R H03R 0.9500 . ?
C03S H03S 0.9500 . ?
C03T H03T 0.9500 . ?
C03T C03X 1.388(4) . ?
C03U H03U 0.9500 . ?
C03U C045 1.378(4) . ?
C03V H03V 0.9500 . ?
C03V C044 1.381(3) . ?
C03W H03W 0.9500 . ?
C03X H03X 0.9500 . ?
C03Y H03Y 0.9500 . ?
C03Z H03Z 0.9500 . ?
C040 H040 0.9500 . ?
C041 H041 0.9500 . ?
C041 C042 1.378(3) . ?
C042 H042 0.9500 . ?
C043 H043 0.9500 . ?
C043 C046 1.385(3) . ?
C044 H044 0.9500 . ?
C045 H045 0.9500 . ?
C045 C046 1.375(4) . ?
C046 H046 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
S004 V001 S005 164.34(3) . . ?
S004 V001 S006 87.85(2) . . ?
S004 V001 S008 81.56(2) . . ?
S004 V001 S00A 109.54(3) . . ?
S004 V001 S00B 83.02(2) . . ?
S005 V001 S006 82.55(2) . . ?
S005 V001 S00A 83.02(2) . . ?
S008 V001 S005 109.92(2) . . ?
S008 V001 S006 85.95(2) . . ?
S008 V001 S00A 83.21(2) . . ?
S008 V001 S00B 158.56(3) . . ?
S00A V001 S006 157.80(3) . . ?
S00B V001 S005 88.26(2) . . ?
S00B V001 S006 108.29(3) . . ?
S00B V001 S00A 88.02(3) . . ?
S003 V002 S007 158.56(3) . . ?
S009 V002 S003 83.72(2) . . ?
S009 V002 S007 82.83(2) . . ?
S009 V002 S00D 108.52(3) . . ?
S00D V002 S003 82.98(2) . . ?
S00D V002 S007 85.55(2) . . ?
S00G V002 S003 109.71(3) . . ?
S00G V002 S007 87.49(2) . . ?
S00G V002 S009 161.45(3) . . ?
S00G V002 S00D 86.35(3) . . ?
S00H V002 S003 86.45(2) . . ?
S00H V002 S007 108.85(2) . . ?
S00H V002 S009 84.91(2) . . ?
S00H V002 S00D 161.78(3) . . ?
S00H V002 S00G 83.29(2) . . ?
C01E S003 V002 107.88(8) . . ?
C029 S004 V001 108.72(8) . . ?
C01H S005 V001 108.82(8) . . ?
C00U S006 V001 108.42(9) . . ?
C01S S007 V002 108.13(8) . . ?
C01X S008 V001 108.68(9) . . ?
C016 S009 V002 109.00(9) . . ?
C02I S00A V001 108.06(9) . . ?
C012 S00B V001 108.78(8) . . ?
C00L P00C C00Y 107.97(10) . . ?
C00L P00C C01C 111.07(11) . . ?
C00L P00C C02B 109.33(11) . . ?
C00Y P00C C01C 110.05(10) . . ?
C00Y P00C C02B 108.11(11) . . ?
C02B P00C C01C 110.24(11) . . ?
C01I S00D V002 108.21(8) . . ?
C00N P00E C00Z 111.95(11) . . ?
C00V P00E C00N 109.64(11) . . ?
C00V P00E C00Z 108.66(10) . . ?
C02G P00E C00N 109.32(10) . . ?
C02G P00E C00V 108.55(11) . . ?
C02G P00E C00Z 108.65(11) . . ?
C00K P00F C00M 108.48(10) . . ?
C00K P00F C02T 108.73(11) . . ?
C00M P00F C02T 109.69(11) . . ?
C01B P00F C00K 111.16(11) . . ?
C01B P00F C00M 109.59(10) . . ?
C01B P00F C02T 109.16(11) . . ?
C01U S00G V002 108.55(9) . . ?
C023 S00H V002 108.56(9) . . ?
C00Q P00I C00T 109.17(10) . . ?
C00Q P00I C015 108.89(11) . . ?
C00Q P00I C02Q 110.74(11) . . ?
C015 P00I C00T 111.21(11) . . ?
C02Q P00I C00T 109.04(11) . . ?
C02Q P00I C015 107.78(11) . . ?
C00T C00J H00J 120.1 . . ?
C01L C00J H00J 120.1 . . ?
C01L C00J C00T 119.9(2) . . ?
C013 C00K P00F 119.66(18) . . ?
C013 C00K C01F 119.9(2) . . ?
C01F C00K P00F 120.13(17) . . ?
C00P C00L P00C 121.08(18) . . ?
C00P C00L C01Q 120.0(2) . . ?
C01Q C00L P00C 118.57(18) . . ?
C00R C00M P00F 119.89(18) . . ?
C017 C00M P00F 119.75(17) . . ?
C017 C00M C00R 120.1(2) . . ?
C00X C00N P00E 119.77(17) . . ?
C00X C00N C01T 119.7(2) . . ?
C01T C00N P00E 120.09(18) . . ?
C01C C00O H00O 120.1 . . ?
C028 C00O H00O 120.1 . . ?
C028 C00O C01C 119.7(2) . . ?
C00L C00P H00P 120.0 . . ?
C01A C00P C00L 120.0(2) . . ?
C01A C00P H00P 120.0 . . ?
C010 C00Q P00I 119.26(18) . . ?
C037 C00Q P00I 121.34(19) . . ?
C037 C00Q C010 119.3(2) . . ?
C00M C00R H00R 120.1 . . ?
C01R C00R C00M 119.8(2) . . ?
C01R C00R H00R 120.1 . . ?
C00Y C00S H00S 120.1 . . ?
C01G C00S H00S 120.1 . . ?
C01G C00S C00Y 119.8(2) . . ?
C00J C00T P00I 119.93(17) . . ?
C00J C00T C01V 119.7(2) . . ?
C01V C00T P00I 119.91(17) . . ?
C01H C00U S006 119.47(18) . . ?
C01W C00U S006 121.69(19) . . ?
C01W C00U C01H 118.8(2) . . ?
C00W C00V P00E 120.75(17) . . ?
C02F C00V P00E 119.31(17) . . ?
C02F C00V C00W 119.9(2) . . ?
C00V C00W H00W 120.2 . . ?
C03B C00W C00V 119.5(2) . . ?
C03B C00W H00W 120.2 . . ?
C00N C00X H00X 120.1 . . ?
C00N C00X C02E 119.8(2) . . ?
C02E C00X H00X 120.1 . . ?
C00S C00Y P00C 120.53(17) . . ?
C00S C00Y C02N 119.8(2) . . ?
C02N C00Y P00C 119.60(17) . . ?
C01M C00Z P00E 121.31(18) . . ?
C01M C00Z C02Z 120.3(2) . . ?
C02Z C00Z P00E 118.25(18) . . ?
C00Q C010 H010 119.7 . . ?
C02U C010 C00Q 120.5(2) . . ?
C02U C010 H010 119.7 . . ?
C015 C011 H011 120.2 . . ?
C015 C011 C019 119.6(2) . . ?
C019 C011 H011 120.2 . . ?
C01P C012 S00B 122.03(19) . . ?
C01P C012 C029 119.0(2) . . ?
C029 C012 S00B 119.00(17) . . ?
C00K C013 H013 120.1 . . ?
C01O C013 C00K 119.7(2) . . ?
C01O C013 H013 120.1 . . ?
C01B C014 H014 120.1 . . ?
C01B C014 C024 119.8(2) . . ?
C024 C014 H014 120.1 . . ?
C011 C015 P00I 120.92(18) . . ?
C011 C015 C02M 120.4(2) . . ?
C02M C015 P00I 118.63(18) . . ?
C01S C016 S009 119.97(18) . . ?
C033 C016 S009 120.00(19) . . ?
C033 C016 C01S 120.0(2) . . ?
C00M C017 H017 120.3 . . ?
C02H C017 C00M 119.4(2) . . ?
C02H C017 H017 120.3 . . ?
C01T C018 H018 120.0 . . ?
C01T C018 C022 119.9(2) . . ?
C022 C018 H018 120.0 . . ?
C011 C019 H019 120.2 . . ?
C011 C019 C02V 119.7(2) . . ?
C02V C019 H019 120.2 . . ?
C00P C01A H01A 120.2 . . ?
C00P C01A C036 119.7(2) . . ?
C036 C01A H01A 120.2 . . ?
C014 C01B P00F 120.80(17) . . ?
C014 C01B C031 119.8(2) . . ?
C031 C01B P00F 119.30(19) . . ?
C00O C01C P00C 119.96(17) . . ?
C01J C01C P00C 120.27(17) . . ?
C01J C01C C00O 119.4(2) . . ?
C01I C01D H01D 119.7 . . ?
C02W C01D H01D 119.7 . . ?
C02W C01D C01I 120.7(2) . . ?
C01I C01E S003 119.75(17) . . ?
C01I C01E C03C 118.6(2) . . ?
C03C C01E S003 121.62(18) . . ?
C00K C01F H01F 120.0 . . ?
C01Z C01F C00K 119.9(2) . . ?
C01Z C01F H01F 120.0 . . ?
C00S C01G H01G 120.1 . . ?
C02K C01G C00S 119.8(2) . . ?
C02K C01G H01G 120.1 . . ?
C00U C01H S005 120.03(17) . . ?
C00U C01H C025 119.7(2) . . ?
C025 C01H S005 120.25(19) . . ?
C01D C01I S00D 120.27(18) . . ?
C01E C01I S00D 120.04(17) . . ?
C01E C01I C01D 119.7(2) . . ?
C01C C01J H01J 119.9 . . ?
C03A C01J C01C 120.3(2) . . ?
C03A C01J H01J 119.9 . . ?
C01S C01K H01K 119.7 . . ?
C03D C01K H01K 119.7 . . ?
C03D C01K C01S 120.6(2) . . ?
C00J C01L H01L 120.0 . . ?
C01Y C01L C00J 119.9(2) . . ?
C01Y C01L H01L 120.0 . . ?
C00Z C01M H01M 120.2 . . ?
C02J C01M C00Z 119.6(2) . . ?
C02J C01M H01M 120.2 . . ?
C01O C01N H01N 119.5 . . ?
C01O C01N C01Z 121.0(2) . . ?
C01Z C01N H01N 119.5 . . ?
C013 C01O H01O 120.0 . . ?
C01N C01O C013 120.0(2) . . ?
C01N C01O H01O 120.0 . . ?
C012 C01P H01P 119.5 . . ?
C026 C01P C012 121.0(2) . . ?
C026 C01P H01P 119.5 . . ?
C00L C01Q H01Q 120.2 . . ?
C020 C01Q C00L 119.5(2) . . ?
C020 C01Q H01Q 120.2 . . ?
C00R C01R H01R 120.1 . . ?
C00R C01R C021 119.7(2) . . ?
C021 C01R H01R 120.1 . . ?
C016 C01S S007 119.57(17) . . ?
C01K C01S S007 121.54(19) . . ?
C01K C01S C016 118.8(2) . . ?
C00N C01T H01T 119.9 . . ?
C018 C01T C00N 120.1(2) . . ?
C018 C01T H01T 119.9 . . ?
C023 C01U S00G 119.37(18) . . ?
C03L C01U S00G 121.4(2) . . ?
C03L C01U C023 119.3(2) . . ?
C00T C01V H01V 120.0 . . ?
C02C C01V C00T 120.1(2) . . ?
C02C C01V H01V 120.0 . . ?
C00U C01W H01W 119.6 . . ?
C02S C01W C00U 120.8(2) . . ?
C02S C01W H01W 119.6 . . ?
C02I C01X S008 120.01(18) . . ?
C02O C01X S008 120.8(2) . . ?
C02O C01X C02I 119.2(2) . . ?
C01L C01Y H01Y 119.6 . . ?
C01L C01Y C02C 120.8(2) . . ?
C02C C01Y H01Y 119.6 . . ?
C01F C01Z H01Z 120.3 . . ?
C01N C01Z C01F 119.5(2) . . ?
C01N C01Z H01Z 120.3 . . ?
C01Q C020 H020 119.9 . . ?
C036 C020 C01Q 120.1(2) . . ?
C036 C020 H020 119.9 . . ?
C01R C021 H021 119.7 . . ?
C02H C021 C01R 120.6(2) . . ?
C02H C021 H021 119.7 . . ?
C018 C022 H022 119.9 . . ?
C018 C022 C02E 120.2(2) . . ?
C02E C022 H022 119.9 . . ?
C01U C023 S00H 120.10(18) . . ?
C01U C023 C034 119.4(2) . . ?
C034 C023 S00H 120.5(2) . . ?
C014 C024 H024 120.1 . . ?
C02R C024 C014 119.8(2) . . ?
C02R C024 H024 120.1 . . ?
C01H C025 H025 119.7 . . ?
C035 C025 C01H 120.7(2) . . ?
C035 C025 H025 119.7 . . ?
C01P C026 H026 120.1 . . ?
C01P C026 C03R 119.8(2) . . ?
C03R C026 H026 120.1 . . ?
C02M C027 H027 119.9 . . ?
C02M C027 C02V 120.2(2) . . ?
C02V C027 H027 119.9 . . ?
C00O C028 H028 120.0 . . ?
C00O C028 C02Y 120.1(2) . . ?
C02Y C028 H028 120.0 . . ?
C012 C029 S004 120.42(17) . . ?
C012 C029 C02D 119.5(2) . . ?
C02D C029 S004 120.06(19) . . ?
C02G C02A H02A 120.1 . . ?
C038 C02A H02A 120.1 . . ?
C038 C02A C02G 119.8(2) . . ?
C02X C02B P00C 121.55(19) . . ?
C02X C02B C043 118.9(2) . . ?
C043 C02B P00C 119.40(18) . . ?
C01V C02C C01Y 119.6(2) . . ?
C01V C02C H02C 120.2 . . ?
C01Y C02C H02C 120.2 . . ?
C029 C02D H02D 119.8 . . ?
C03R C02D C029 120.5(2) . . ?
C03R C02D H02D 119.8 . . ?
C00X C02E H02E 120.0 . . ?
C022 C02E C00X 120.0(2) . . ?
C022 C02E H02E 120.0 . . ?
C00V C02F H02F 120.1 . . ?
C03E C02F C00V 119.7(2) . . ?
C03E C02F H02F 120.1 . . ?
C02A C02G P00E 121.61(18) . . ?
C041 C02G P00E 119.19(18) . . ?
C041 C02G C02A 119.1(2) . . ?
C017 C02H H02H 119.9 . . ?
C021 C02H C017 120.2(2) . . ?
C021 C02H H02H 119.9 . . ?
C01X C02I S00A 119.58(18) . . ?
C03P C02I S00A 121.4(2) . . ?
C03P C02I C01X 119.0(2) . . ?
C01M C02J H02J 120.0 . . ?
C03M C02J C01M 119.9(2) . . ?
C03M C02J H02J 120.0 . . ?
C01G C02K H02K 119.8 . . ?
C03K C02K C01G 120.4(2) . . ?
C03K C02K H02K 119.8 . . ?
C03B C02L H02L 119.7 . . ?
C03E C02L H02L 119.7 . . ?
C03E C02L C03B 120.5(2) . . ?
C015 C02M H02M 120.1 . . ?
C027 C02M C015 119.7(2) . . ?
C027 C02M H02M 120.1 . . ?
C00Y C02N H02N 120.0 . . ?
C03K C02N C00Y 120.0(2) . . ?
C03K C02N H02N 120.0 . . ?
C01X C02O H02O 119.6 . . ?
C03O C02O C01X 120.8(3) . . ?
C03O C02O H02O 119.6 . . ?
C033 C02P H02P 120.1 . . ?
C03D C02P H02P 120.1 . . ?
C03D C02P C033 119.8(2) . . ?
C039 C02Q P00I 120.21(17) . . ?
C039 C02Q C03G 118.8(2) . . ?
C03G C02Q P00I 120.64(18) . . ?
C024 C02R H02R 119.6 . . ?
C03S C02R C024 120.8(2) . . ?
C03S C02R H02R 119.6 . . ?
C01W C02S H02S 119.9 . . ?
C035 C02S C01W 120.2(2) . . ?
C035 C02S H02S 119.9 . . ?
C032 C02T P00F 120.59(19) . . ?
C032 C02T C03Q 119.4(2) . . ?
C03Q C02T P00F 119.81(18) . . ?
C010 C02U H02U 120.3 . . ?
C030 C02U C010 119.5(2) . . ?
C030 C02U H02U 120.3 . . ?
C019 C02V H02V 119.8 . . ?
C027 C02V C019 120.4(2) . . ?
C027 C02V H02V 119.8 . . ?
C01D C02W H02W 120.0 . . ?
C01D C02W C03J 119.9(2) . . ?
C03J C02W H02W 120.0 . . ?
C02B C02X H02X 120.0 . . ?
C03U C02X C02B 120.0(2) . . ?
C03U C02X H02X 120.0 . . ?
C028 C02Y H02Y 119.9 . . ?
C03A C02Y C028 120.2(2) . . ?
C03A C02Y H02Y 119.9 . . ?
C00Z C02Z H02Z 120.3 . . ?
C03W C02Z C00Z 119.3(2) . . ?
C03W C02Z H02Z 120.3 . . ?
C02U C030 H030 119.8 . . ?
C02U C030 C03Y 120.5(2) . . ?
C03Y C030 H030 119.8 . . ?
C01B C031 H031 120.0 . . ?
C03S C031 C01B 120.0(2) . . ?
C03S C031 H031 120.0 . . ?
C02T C032 H032 120.2 . . ?
C03H C032 C02T 119.5(2) . . ?
C03H C032 H032 120.2 . . ?
C016 C033 H033 119.8 . . ?
C02P C033 C016 120.3(2) . . ?
C02P C033 H033 119.8 . . ?
C023 C034 H034 119.9 . . ?
C03X C034 C023 120.2(3) . . ?
C03X C034 H034 119.9 . . ?
C025 C035 H035 120.0 . . ?
C02S C035 C025 119.9(2) . . ?
C02S C035 H035 120.0 . . ?
C01A C036 H036 119.7 . . ?
C020 C036 C01A 120.7(2) . . ?
C020 C036 H036 119.7 . . ?
C00Q C037 H037 119.9 . . ?
C03Y C037 C00Q 120.2(2) . . ?
C03Y C037 H037 119.9 . . ?
C02A C038 H038 119.6 . . ?
C02A C038 C03N 120.7(2) . . ?
C03N C038 H038 119.6 . . ?
C02Q C039 H039 120.1 . . ?
C03F C039 C02Q 119.9(2) . . ?
C03F C039 H039 120.1 . . ?
C01J C03A C02Y 120.1(2) . . ?
C01J C03A H03A 120.0 . . ?
C02Y C03A H03A 120.0 . . ?
C00W C03B H03B 119.9 . . ?
C02L C03B C00W 120.2(2) . . ?
C02L C03B H03B 119.9 . . ?
C01E C03C H03C 119.5 . . ?
C03J C03C C01E 121.0(2) . . ?
C03J C03C H03C 119.5 . . ?
C01K C03D C02P 120.4(2) . . ?
C01K C03D H03D 119.8 . . ?
C02P C03D H03D 119.8 . . ?
C02F C03E H03E 119.9 . . ?
C02L C03E C02F 120.1(2) . . ?
C02L C03E H03E 119.9 . . ?
C039 C03F H03F 119.6 . . ?
C039 C03F C03V 120.8(2) . . ?
C03V C03F H03F 119.6 . . ?
C02Q C03G H03G 119.8 . . ?
C044 C03G C02Q 120.4(2) . . ?
C044 C03G H03G 119.8 . . ?
C032 C03H H03H 119.6 . . ?
C03I C03H C032 120.8(2) . . ?
C03I C03H H03H 119.6 . . ?
C03H C03I H03I 120.2 . . ?
C03H C03I C03Z 119.6(2) . . ?
C03Z C03I H03I 120.2 . . ?
C02W C03J H03J 120.0 . . ?
C03C C03J C02W 120.1(2) . . ?
C03C C03J H03J 120.0 . . ?
C02K C03K H03K 119.9 . . ?
C02N C03K C02K 120.1(2) . . ?
C02N C03K H03K 119.9 . . ?
C01U C03L H03L 119.7 . . ?
C03T C03L C01U 120.6(3) . . ?
C03T C03L H03L 119.7 . . ?
C02J C03M H03M 119.8 . . ?
C03W C03M C02J 120.4(2) . . ?
C03W C03M H03M 119.8 . . ?
C038 C03N H03N 120.2 . . ?
C042 C03N C038 119.5(2) . . ?
C042 C03N H03N 120.2 . . ?
C02O C03O H03O 119.9 . . ?
C02O C03O C040 120.2(2) . . ?
C040 C03O H03O 119.9 . . ?
C02I C03P H03P 119.5 . . ?
C040 C03P C02I 120.9(3) . . ?
C040 C03P H03P 119.5 . . ?
C02T C03Q H03Q 119.9 . . ?
C03Z C03Q C02T 120.2(2) . . ?
C03Z C03Q H03Q 119.9 . . ?
C026 C03R H03R 119.9 . . ?
C02D C03R C026 120.3(2) . . ?
C02D C03R H03R 119.9 . . ?
C02R C03S C031 119.7(2) . . ?
C02R C03S H03S 120.1 . . ?
C031 C03S H03S 120.1 . . ?
C03L C03T H03T 119.9 . . ?
C03L C03T C03X 120.2(2) . . ?
C03X C03T H03T 119.9 . . ?
C02X C03U H03U 119.6 . . ?
C045 C03U C02X 120.7(2) . . ?
C045 C03U H03U 119.6 . . ?
C03F C03V H03V 120.1 . . ?
C03F C03V C044 119.9(2) . . ?
C044 C03V H03V 120.1 . . ?
C02Z C03W H03W 119.8 . . ?
C03M C03W C02Z 120.4(2) . . ?
C03M C03W H03W 119.8 . . ?
C034 C03X C03T 120.3(2) . . ?
C034 C03X H03X 119.8 . . ?
C03T C03X H03X 119.8 . . ?
C030 C03Y C037 120.0(2) . . ?
C030 C03Y H03Y 120.0 . . ?
C037 C03Y H03Y 120.0 . . ?
C03I C03Z H03Z 119.8 . . ?
C03Q C03Z C03I 120.4(2) . . ?
C03Q C03Z H03Z 119.8 . . ?
C03O C040 C03P 119.7(2) . . ?
C03O C040 H040 120.1 . . ?
C03P C040 H040 120.1 . . ?
C02G C041 H041 119.8 . . ?
C042 C041 C02G 120.4(2) . . ?
C042 C041 H041 119.8 . . ?
C03N C042 H042 119.8 . . ?
C041 C042 C03N 120.5(2) . . ?
C041 C042 H042 119.8 . . ?
C02B C043 H043 119.9 . . ?
C046 C043 C02B 120.2(2) . . ?
C046 C043 H043 119.9 . . ?
C03G C044 C03V 120.2(2) . . ?
C03G C044 H044 119.9 . . ?
C03V C044 H044 119.9 . . ?
C03U C045 H045 120.0 . . ?
C046 C045 C03U 119.9(2) . . ?
C046 C045 H045 120.0 . . ?
C043 C046 H046 119.9 . . ?
C045 C046 C043 120.3(3) . . ?
C045 C046 H046 119.9 . . ?

_olex2_exptl_crystal_mounting_method 'Maounted using paratone N'
_olex2_submission_special_instructions 'No special instructions were received'
