# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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. 
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data_rlq230619txf_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2gf0qn
_database_code_depnum_ccdc_archive 'CCDC 2276631'
loop_
_audit_author_name
_audit_author_address
TXF-PSi-Rh
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_audit_creation_date             2023-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C80 H58 Cl F2 P2 Rh Si2), 2(C6 H14), C3 H8 O'
_chemical_formula_sum            'C175 H152 Cl2 F4 O P4 Rh2 Si4'
_chemical_formula_weight         2859.92
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.5095(9)
_cell_length_b                   26.0433(14)
_cell_length_c                   20.4814(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.980(3)
_cell_angle_gamma                90
_cell_volume                     7440.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.34
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.383
_exptl_absorpt_coefficient_mu    3.296
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2972
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            117596
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.361
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                23879
_reflns_number_total             27045
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 9878 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(3)
_refine_ls_extinction_coef       0.00011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1756
_refine_ls_number_reflns         27045
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0941
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C172-C171 = C173-C172 = C174-C173 = C176-C175 = C175-C174 = C161-C160 = C162-
 C161 = C163-C162 = C165-C163 = C166-C165 = C170-C168
 1.54 with sigma of 0.02
 C181-C180 = C180-C179 = C179-C178 = C178-C177 = C177-C169
 1.54 with sigma of 0.02
 C176-C174 = C175-C173 = C181-C179 = C180-C178
 2.52 with sigma of 0.04
 C169-C178 = C177-C179 = C171-C173 = C172-C174
 2.52 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C174 \\sim C173 \\sim C175 \\sim C172 \\sim C176 \\sim C171 \\sim C180 \\sim
C169 \\sim C177 \\sim C178 \\sim C179 \\sim C181: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C168) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(O) \\sim Ueq, Uanis(C170)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C171) = Uanis(C169)
Uanis(C176) = Uanis(C181)
Uanis(C172) = Uanis(C177)
Uanis(C173) = Uanis(C178)
Uanis(C174) = Uanis(C179)
Uanis(C175) = Uanis(C180)
4. Others
 Sof(C169)=Sof(H16O)=Sof(H16P)=Sof(H16Q)=Sof(C177)=Sof(H17O)=Sof(H17P)=
 Sof(C178)=Sof(H17Q)=Sof(H17R)=Sof(C179)=Sof(H17S)=Sof(H17T)=Sof(C180)=
 Sof(H18A)=Sof(H18B)=Sof(C181)=Sof(H18C)=Sof(H18D)=Sof(H18E)=1-FVAR(1)
 Sof(C174)=Sof(H17A)=Sof(H17B)=Sof(C171)=Sof(H17C)=Sof(H17D)=Sof(H17E)=
 Sof(C172)=Sof(H17F)=Sof(H17G)=Sof(C176)=Sof(H17H)=Sof(H17I)=Sof(H17J)=
 Sof(C173)=Sof(H17K)=Sof(H17L)=Sof(C175)=Sof(H17M)=Sof(H17N)=FVAR(1)
5.a Riding coordinates:
 C169(H16O,H16P,H16Q), C181(H18C,H18D,H18E)
5.b Ternary CH refined with riding coordinates:
 C168(H168)
5.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C30(H30A,H30B), C46(H46A,H46B), C63(H63A,H63B), C86(H86A,
 H86B), C107(H10A,H10B), C120(H12A,H12B), C133(H13C,H13D), C162(H16D,H16E),
 C161(H16F,H16G), C163(H16H,H16I), C165(H16J,H16K), C174(H17A,H17B), C172(H17F,
 H17G), C173(H17K,H17L), C175(H17M,H17N), C177(H17O,H17P), C178(H17Q,H17R),
 C179(H17S,H17T), C180(H18A,H18B)
5.d Aromatic/amide H refined with riding coordinates:
 C164(H164), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C48(H48), C49(H49),
  C51(H51), C52(H52), C53(H53), C54(H54), C60(H60), C61(H61), C64(H64),
 C65(H65), C66(H66), C67(H67), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73),
  C75(H75), C76(H76), C78(H78), C79(H79), C81(H81), C82(H82), C83(H83),
 C84(H84), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C99(H99),
  C100(H100), C102(H102), C103(H103), C104(H104), C105(H105), C109(H109),
 C110(H110), C111(H111), C112(H112), C113(H113), C115(H115), C116(H116),
 C118(H118), C119(H119), C125(H125), C126(H126), C128(H128), C129(H129),
 C130(H130), C131(H131), C135(H135), C136(H136), C137(H137), C138(H138),
 C140(H140), C141(H141), C143(H143), C144(H144), C145(H145), C146(H146),
 C149(H149), C150(H150), C152(H152), C153(H153), C155(H155), C156(H156),
 C157(H157), C158(H158), C159(H159)
5.e Idealised Me refined as rotating group:
 C160(H16A,H16B,H16C), C166(H16L,H16M,H16N), C167(H16R,H16S,H16T), C170(H17U,
 H17V,H17W), C171(H17C,H17D,H17E), C176(H17H,H17I,H17J)
5.f Idealised tetrahedral OH refined as rotating group:
 O(H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 1.17832(2) 0.53041(2) 0.62746(2) 0.01917(9) Uani 1 1 d . . . . .
Rh2 Rh 1.57884(3) 0.47195(2) 1.16331(2) 0.02374(10) Uani 1 1 d . . . . .
Si1 Si 1.10636(10) 0.56971(5) 0.52564(8) 0.0208(3) Uani 1 1 d . . . . .
P2 P 1.03614(9) 0.48452(5) 0.59801(7) 0.0222(3) Uani 1 1 d . . . . .
Cl3 Cl 1.16441(10) 0.55324(6) 0.73893(7) 0.0342(3) Uani 1 1 d . . . . .
Si4 Si 1.25722(9) 0.47385(6) 0.57535(7) 0.0213(3) Uani 1 1 d . . . . .
P5 P 1.32249(9) 0.57376(5) 0.64466(7) 0.0192(3) Uani 1 1 d . . . . .
P6 P 1.61333(10) 0.52734(6) 1.08517(7) 0.0267(3) Uani 1 1 d . . . . .
P7 P 1.52020(11) 0.41881(5) 1.23289(8) 0.0259(3) Uani 1 1 d . . . . .
Cl8 Cl 1.74585(11) 0.45226(6) 1.21751(8) 0.0380(3) Uani 1 1 d . . . . .
Si3 Si 1.47634(12) 0.43825(6) 1.06595(8) 0.0274(3) Uani 1 1 d . . . . .
Si2 Si 1.46350(10) 0.52575(6) 1.18403(8) 0.0258(3) Uani 1 1 d . . . . .
F1 F 1.3237(3) 0.68716(14) 0.3612(2) 0.0447(9) Uani 1 1 d . . . . .
C2 C 1.3467(4) 0.51155(19) 0.5428(3) 0.0203(11) Uani 1 1 d . . . . .
F3 F 1.1075(3) 0.30625(13) 0.3708(2) 0.0437(9) Uani 1 1 d . . . . .
F4 F 1.1169(3) 0.32548(16) 1.0715(3) 0.0607(13) Uani 1 1 d . . . . .
F5 F 1.2705(3) 0.69969(16) 1.0034(2) 0.0602(12) Uani 1 1 d . . . . .
C1 C 1.1726(4) 0.6060(2) 0.4726(3) 0.0238(12) Uani 1 1 d . . . . .
C164 C 1.2164(4) 0.5818(2) 0.4280(3) 0.0244(11) Uani 1 1 d . . . . .
H164 H 1.210666 0.545557 0.423034 0.029 Uiso 1 1 calc R U . . .
C3 C 1.2678(4) 0.6081(2) 0.3906(3) 0.0274(12) Uani 1 1 d . . . . .
H3 H 1.297618 0.590583 0.361193 0.033 Uiso 1 1 calc R U . . .
C4 C 1.2738(4) 0.6607(2) 0.3979(3) 0.0286(13) Uani 1 1 d . . . . .
C5 C 1.2317(4) 0.6872(2) 0.4403(3) 0.0303(13) Uani 1 1 d . . . . .
H5 H 1.236816 0.723518 0.444060 0.036 Uiso 1 1 calc R U . . .
C6 C 1.1814(4) 0.6595(2) 0.4773(3) 0.0266(12) Uani 1 1 d . . . . .
H6 H 1.152053 0.677456 0.506738 0.032 Uiso 1 1 calc R U . . .
C7 C 1.0231(4) 0.5216(2) 0.4710(3) 0.0235(11) Uani 1 1 d . . . . .
C8 C 0.9874(4) 0.5238(2) 0.4002(3) 0.0277(12) Uani 1 1 d . . . . .
H8 H 1.009934 0.549905 0.376032 0.033 Uiso 1 1 calc R U . . .
C9 C 0.9198(4) 0.4888(2) 0.3644(3) 0.0347(14) Uani 1 1 d . . . . .
H9 H 0.896337 0.491050 0.316410 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8869(4) 0.4503(2) 0.3996(3) 0.0354(14) Uani 1 1 d . . . . .
H10 H 0.841276 0.426083 0.375431 0.042 Uiso 1 1 calc R U . . .
C11 C 0.9203(4) 0.4472(2) 0.4696(3) 0.0306(13) Uani 1 1 d . . . . .
H11 H 0.897075 0.421024 0.493234 0.037 Uiso 1 1 calc R U . . .
C12 C 0.9884(4) 0.48268(19) 0.5058(3) 0.0237(11) Uani 1 1 d . . . . .
C13 C 1.0332(4) 0.4177(2) 0.6274(3) 0.0280(13) Uani 1 1 d . . . . .
H13A H 0.981171 0.399116 0.594468 0.034 Uiso 1 1 calc R U . . .
H13B H 1.094503 0.400823 0.627820 0.034 Uiso 1 1 calc R U . . .
C14 C 1.0177(4) 0.4129(2) 0.6980(3) 0.0303(13) Uani 1 1 d . . . . .
C15 C 0.9289(4) 0.4228(2) 0.7076(3) 0.0286(12) Uani 1 1 d . . . . .
C16 C 0.9143(5) 0.4189(3) 0.7744(3) 0.0435(16) Uani 1 1 d . . . . .
C17 C 0.8260(6) 0.4310(3) 0.7880(4) 0.0537(19) Uani 1 1 d . . . . .
H17 H 0.775052 0.444277 0.752363 0.064 Uiso 1 1 calc R U . . .
C18 C 0.8121(9) 0.4239(4) 0.8508(5) 0.081(3) Uani 1 1 d . . . . .
H18 H 0.751877 0.431483 0.858378 0.097 Uiso 1 1 calc R U . . .
C19 C 0.8896(11) 0.4051(5) 0.9048(5) 0.099(4) Uani 1 1 d . . . . .
H19 H 0.880820 0.399742 0.948575 0.119 Uiso 1 1 calc R U . . .
C20 C 0.9747(9) 0.3950(4) 0.8938(5) 0.082(3) Uani 1 1 d . . . . .
H20 H 1.025738 0.383397 0.930684 0.099 Uiso 1 1 calc R U . . .
C21 C 0.9916(7) 0.4011(3) 0.8294(4) 0.056(2) Uani 1 1 d . . . . .
C22 C 1.0802(6) 0.3914(3) 0.8170(4) 0.055(2) Uani 1 1 d . . . . .
H22 H 1.132566 0.380647 0.853520 0.066 Uiso 1 1 calc R U . . .
C23 C 1.0935(5) 0.3968(3) 0.7541(4) 0.0454(18) Uani 1 1 d . . . . .
H23 H 1.154683 0.389708 0.747728 0.055 Uiso 1 1 calc R U . . .
C24 C 0.8463(4) 0.4374(2) 0.6486(3) 0.0237(12) Uani 1 1 d . . . . .
C25 C 0.7639(4) 0.4050(2) 0.6280(3) 0.0256(12) Uani 1 1 d . . . . .
C26 C 0.6851(4) 0.4203(2) 0.5740(3) 0.0283(13) Uani 1 1 d . . . . .
C27 C 0.6921(4) 0.4672(2) 0.5390(3) 0.0317(13) Uani 1 1 d . . . . .
H27 H 0.639844 0.477969 0.502432 0.038 Uiso 1 1 calc R U . . .
C28 C 0.7724(4) 0.4961(2) 0.5574(3) 0.0318(13) Uani 1 1 d . . . . .
H28 H 0.776120 0.526703 0.533030 0.038 Uiso 1 1 calc R U . . .
C29 C 0.8514(4) 0.4817(2) 0.6126(3) 0.0269(12) Uani 1 1 d . . . . .
C30 C 0.9407(4) 0.5139(2) 0.6300(3) 0.0283(13) Uani 1 1 d . . . . .
H30A H 0.964036 0.517935 0.679884 0.034 Uiso 1 1 calc R U . . .
H30B H 0.925456 0.548523 0.609811 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6025(4) 0.3889(2) 0.5538(3) 0.0326(14) Uani 1 1 d . . . . .
H31 H 0.549039 0.399699 0.518141 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5994(5) 0.3430(2) 0.5857(4) 0.0375(15) Uani 1 1 d . . . . .
H32 H 0.543292 0.322344 0.572598 0.045 Uiso 1 1 calc R U . . .
C33 C 0.6779(4) 0.3264(2) 0.6372(3) 0.0338(14) Uani 1 1 d . . . . .
H33 H 0.675812 0.293875 0.657749 0.041 Uiso 1 1 calc R U . . .
C34 C 0.7588(4) 0.3566(2) 0.6587(3) 0.0286(13) Uani 1 1 d . . . . .
H34 H 0.811402 0.344872 0.694409 0.034 Uiso 1 1 calc R U . . .
C35 C 1.0215(4) 0.6194(2) 0.5445(3) 0.0242(11) Uani 1 1 d . . . . .
C36 C 0.9442(4) 0.6351(2) 0.4896(3) 0.0334(14) Uani 1 1 d . . . . .
H36 H 0.938821 0.621896 0.445455 0.040 Uiso 1 1 calc R U . . .
C37 C 0.8760(4) 0.6695(2) 0.4990(4) 0.0365(14) Uani 1 1 d . . . . .
H37 H 0.824107 0.679375 0.461570 0.044 Uiso 1 1 calc R U . . .
C38 C 0.8832(4) 0.6894(2) 0.5622(4) 0.0352(15) Uani 1 1 d . . . . .
H38 H 0.835754 0.712485 0.568484 0.042 Uiso 1 1 calc R U . . .
C39 C 0.9585(4) 0.6761(2) 0.6165(3) 0.0326(14) Uani 1 1 d . . . . .
H39 H 0.963811 0.690410 0.659989 0.039 Uiso 1 1 calc R U . . .
C40 C 1.0275(4) 0.6412(2) 0.6074(3) 0.0264(12) Uani 1 1 d . . . . .
H40 H 1.079594 0.632197 0.645229 0.032 Uiso 1 1 calc R U . . .
C41 C 1.3883(4) 0.4961(2) 0.4922(3) 0.0236(11) Uani 1 1 d . . . . .
H41 H 1.368659 0.464655 0.469130 0.028 Uiso 1 1 calc R U . . .
C42 C 1.4574(4) 0.5254(2) 0.4745(3) 0.0274(12) Uani 1 1 d . . . . .
H42 H 1.482388 0.514982 0.438356 0.033 Uiso 1 1 calc R U . . .
C43 C 1.4900(4) 0.5706(2) 0.5106(3) 0.0267(12) Uani 1 1 d . . . . .
H43 H 1.538526 0.590625 0.499821 0.032 Uiso 1 1 calc R U . . .
C44 C 1.4507(4) 0.5858(2) 0.5622(3) 0.0228(11) Uani 1 1 d . . . . .
H44 H 1.473833 0.616100 0.587265 0.027 Uiso 1 1 calc R U . . .
C45 C 1.3786(4) 0.5577(2) 0.5777(3) 0.0206(11) Uani 1 1 d . . . . .
C46 C 1.4164(4) 0.5579(2) 0.7236(3) 0.0216(11) Uani 1 1 d . . . . .
H46A H 1.395834 0.569021 0.763656 0.026 Uiso 1 1 calc R U . . .
H46B H 1.427032 0.520305 0.726713 0.026 Uiso 1 1 calc R U . . .
C47 C 1.5081(4) 0.5849(2) 0.7229(3) 0.0211(11) Uani 1 1 d . . . . .
C48 C 1.5808(4) 0.5568(2) 0.7047(3) 0.0237(11) Uani 1 1 d . . . . .
H48 H 1.574149 0.520642 0.698993 0.028 Uiso 1 1 calc R U . . .
C49 C 1.6600(4) 0.5803(2) 0.6950(3) 0.0247(12) Uani 1 1 d . . . . .
H49 H 1.708192 0.560384 0.683579 0.030 Uiso 1 1 calc R U . . .
C50 C 1.6707(4) 0.6344(2) 0.7021(3) 0.0234(11) Uani 1 1 d . . . . .
C51 C 1.7505(4) 0.6604(2) 0.6898(3) 0.0296(13) Uani 1 1 d . . . . .
H51 H 1.798358 0.641331 0.676852 0.035 Uiso 1 1 calc R U . . .
C52 C 1.7591(4) 0.7124(2) 0.6964(3) 0.0320(13) Uani 1 1 d . . . . .
H52 H 1.812364 0.729471 0.687728 0.038 Uiso 1 1 calc R U . . .
C53 C 1.6881(4) 0.7407(2) 0.7161(3) 0.0294(13) Uani 1 1 d . . . . .
H53 H 1.694607 0.776857 0.721246 0.035 Uiso 1 1 calc R U . . .
C54 C 1.6113(4) 0.7171(2) 0.7278(3) 0.0246(12) Uani 1 1 d . . . . .
H54 H 1.564290 0.737297 0.740251 0.029 Uiso 1 1 calc R U . . .
C55 C 1.5988(4) 0.6631(2) 0.7219(3) 0.0229(11) Uani 1 1 d . . . . .
C56 C 1.5183(4) 0.6375(2) 0.7337(3) 0.0203(11) Uani 1 1 d . . . . .
C57 C 1.4440(4) 0.6653(2) 0.7586(3) 0.0216(11) Uani 1 1 d . . . . .
C58 C 1.4690(4) 0.6869(2) 0.8257(3) 0.0228(11) Uani 1 1 d . . . . .
C59 C 1.3963(4) 0.7090(2) 0.8514(3) 0.0281(13) Uani 1 1 d . . . . .
C60 C 1.3007(4) 0.7078(2) 0.8102(3) 0.0323(14) Uani 1 1 d . . . . .
H60 H 1.251157 0.721601 0.827103 0.039 Uiso 1 1 calc R U . . .
C61 C 1.2782(4) 0.6872(2) 0.7463(3) 0.0299(13) Uani 1 1 d . . . . .
H61 H 1.213315 0.687025 0.719628 0.036 Uiso 1 1 calc R U . . .
C62 C 1.3498(4) 0.6662(2) 0.7193(3) 0.0251(12) Uani 1 1 d . . . . .
C63 C 1.3222(4) 0.6448(2) 0.6483(3) 0.0246(12) Uani 1 1 d . . . . .
H63A H 1.367267 0.658151 0.623803 0.029 Uiso 1 1 calc R U . . .
H63B H 1.257282 0.657316 0.624229 0.029 Uiso 1 1 calc R U . . .
C64 C 1.4223(5) 0.7303(2) 0.9176(3) 0.0351(14) Uani 1 1 d . . . . .
H64 H 1.374220 0.745906 0.934451 0.042 Uiso 1 1 calc R U . . .
C65 C 1.5131(5) 0.7290(2) 0.9574(3) 0.0358(14) Uani 1 1 d . . . . .
H65 H 1.528590 0.743736 1.001535 0.043 Uiso 1 1 calc R U . . .
C66 C 1.5854(4) 0.7056(2) 0.9335(3) 0.0309(13) Uani 1 1 d . . . . .
H66 H 1.649341 0.704190 0.961868 0.037 Uiso 1 1 calc R U . . .
C67 C 1.5639(4) 0.6851(2) 0.8697(3) 0.0262(12) Uani 1 1 d . . . . .
H67 H 1.613208 0.669261 0.854411 0.031 Uiso 1 1 calc R U . . .
C68 C 1.3370(4) 0.4395(2) 0.6525(3) 0.0248(12) Uani 1 1 d . . . . .
C69 C 1.3156(4) 0.4369(2) 0.7149(3) 0.0285(12) Uani 1 1 d . . . . .
H69 H 1.254513 0.448096 0.717760 0.034 Uiso 1 1 calc R U . . .
C70 C 1.3810(5) 0.4183(3) 0.7724(4) 0.0428(16) Uani 1 1 d . . . . .
H70 H 1.364639 0.416740 0.814190 0.051 Uiso 1 1 calc R U . . .
C71 C 1.4702(5) 0.4021(3) 0.7690(4) 0.0435(17) Uani 1 1 d . . . . .
H71 H 1.515966 0.390342 0.808864 0.052 Uiso 1 1 calc R U . . .
C72 C 1.4929(5) 0.4030(3) 0.7080(4) 0.0410(16) Uani 1 1 d . . . . .
H72 H 1.553797 0.391207 0.705466 0.049 Uiso 1 1 calc R U . . .
C73 C 1.4264(4) 0.4212(2) 0.6502(3) 0.0326(13) Uani 1 1 d . . . . .
H73 H 1.442178 0.421214 0.608173 0.039 Uiso 1 1 calc R U . . .
C74 C 1.2029(4) 0.4227(2) 0.5108(3) 0.0257(12) Uani 1 1 d . . . . .
C75 C 1.1664(4) 0.4326(2) 0.4417(3) 0.0278(12) Uani 1 1 d . . . . .
H75 H 1.164584 0.467090 0.426259 0.033 Uiso 1 1 calc R U . . .
C76 C 1.1326(4) 0.3941(2) 0.3945(3) 0.0303(13) Uani 1 1 d . . . . .
H76 H 1.107989 0.401672 0.347497 0.036 Uiso 1 1 calc R U . . .
C77 C 1.1361(4) 0.3451(2) 0.4179(3) 0.0332(15) Uani 1 1 d . . . . .
C78 C 1.1682(4) 0.3319(2) 0.4852(4) 0.0314(14) Uani 1 1 d . . . . .
H78 H 1.167432 0.297286 0.499509 0.038 Uiso 1 1 calc R U . . .
C79 C 1.2018(4) 0.3713(2) 0.5318(3) 0.0270(12) Uani 1 1 d . . . . .
H79 H 1.224514 0.363221 0.578775 0.032 Uiso 1 1 calc R U . . .
C80 C 1.4472(4) 0.4907(2) 1.0003(3) 0.0296(13) Uani 1 1 d . . . . .
C81 C 1.3702(5) 0.4907(2) 0.9426(3) 0.0365(14) Uani 1 1 d . . . . .
H81 H 1.327685 0.462224 0.934388 0.044 Uiso 1 1 calc R U . . .
C82 C 1.3533(5) 0.5307(3) 0.8967(3) 0.0401(14) Uani 1 1 d . . . . .
H82 H 1.299813 0.529615 0.857536 0.048 Uiso 1 1 calc R U . . .
C83 C 1.4150(5) 0.5725(3) 0.9080(3) 0.0410(16) Uani 1 1 d . . . . .
H83 H 1.402398 0.600625 0.877345 0.049 Uiso 1 1 calc R U . . .
C84 C 1.4948(5) 0.5734(2) 0.9638(3) 0.0341(14) Uani 1 1 d . . . . .
H84 H 1.538281 0.601417 0.970319 0.041 Uiso 1 1 calc R U . . .
C85 C 1.5112(4) 0.5327(2) 1.0108(3) 0.0284(12) Uani 1 1 d . . . . .
C86 C 1.7130(5) 0.5051(2) 1.0526(3) 0.0319(13) Uani 1 1 d . . . . .
H86A H 1.769032 0.496974 1.091352 0.038 Uiso 1 1 calc R U . . .
H86B H 1.693634 0.473230 1.026028 0.038 Uiso 1 1 calc R U . . .
C87 C 1.7416(4) 0.5452(2) 1.0080(3) 0.0292(13) Uani 1 1 d . . . . .
C88 C 1.7946(4) 0.5880(2) 1.0375(3) 0.0263(12) Uani 1 1 d . . . . .
C89 C 1.8151(4) 0.6268(2) 0.9941(3) 0.0243(12) Uani 1 1 d . . . . .
C90 C 1.7862(4) 0.6197(2) 0.9227(3) 0.0294(13) Uani 1 1 d . . . . .
C91 C 1.8060(4) 0.6592(3) 0.8802(3) 0.0356(14) Uani 1 1 d . . . . .
H91 H 1.786999 0.654767 0.832307 0.043 Uiso 1 1 calc R U . . .
C92 C 1.8520(5) 0.7032(3) 0.9075(4) 0.0411(16) Uani 1 1 d . . . . .
H92 H 1.865529 0.729010 0.878631 0.049 Uiso 1 1 calc R U . . .
C93 C 1.8793(5) 0.7104(2) 0.9784(3) 0.0368(14) Uani 1 1 d . . . . .
H93 H 1.910154 0.741378 0.997004 0.044 Uiso 1 1 calc R U . . .
C94 C 1.8618(4) 0.6732(2) 1.0208(3) 0.0303(13) Uani 1 1 d . . . . .
H94 H 1.881256 0.678486 1.068504 0.036 Uiso 1 1 calc R U . . .
C95 C 1.7348(4) 0.5755(2) 0.8948(3) 0.0316(13) Uani 1 1 d . . . . .
H95 H 1.715994 0.570498 0.847040 0.038 Uiso 1 1 calc R U . . .
C96 C 1.7119(4) 0.5395(2) 0.9369(3) 0.0334(14) Uani 1 1 d . . . . .
H96 H 1.675323 0.510220 0.917638 0.040 Uiso 1 1 calc R U . . .
C97 C 1.8258(4) 0.5939(2) 1.1127(3) 0.0276(12) Uani 1 1 d . . . . .
C98 C 1.7575(4) 0.5971(2) 1.1479(3) 0.0285(13) Uani 1 1 d . . . . .
C99 C 1.7869(5) 0.6053(2) 1.2189(3) 0.0319(14) Uani 1 1 d . . . . .
H99 H 1.739743 0.607202 1.243106 0.038 Uiso 1 1 calc R U . . .
C100 C 1.8807(5) 0.6106(2) 1.2534(3) 0.0334(14) Uani 1 1 d . . . . .
H100 H 1.897729 0.617175 1.300886 0.040 Uiso 1 1 calc R U . . .
C101 C 1.9537(4) 0.6065(2) 1.2197(3) 0.0317(13) Uani 1 1 d . . . . .
C102 C 2.0508(5) 0.6134(3) 1.2533(3) 0.0406(15) Uani 1 1 d . . . . .
H102 H 2.069305 0.620436 1.300616 0.049 Uiso 1 1 calc R U . . .
C103 C 2.1191(5) 0.6104(3) 1.2194(4) 0.0492(18) Uani 1 1 d . . . . .
H103 H 2.184625 0.615854 1.242845 0.059 Uiso 1 1 calc R U . . .
C104 C 2.0924(5) 0.5990(3) 1.1490(4) 0.0448(17) Uani 1 1 d . . . . .
H104 H 2.140428 0.595879 1.125793 0.054 Uiso 1 1 calc R U . . .
C105 C 1.9995(4) 0.5925(2) 1.1147(3) 0.0357(14) Uani 1 1 d . . . . .
H105 H 1.983023 0.584796 1.067550 0.043 Uiso 1 1 calc R U . . .
C106 C 1.9255(4) 0.5969(2) 1.1481(3) 0.0281(12) Uani 1 1 d . . . . .
C107 C 1.6524(4) 0.5929(2) 1.1116(3) 0.0303(13) Uani 1 1 d . . . . .
H10A H 1.638047 0.615220 1.070949 0.036 Uiso 1 1 calc R U . . .
H10B H 1.614900 0.605766 1.141925 0.036 Uiso 1 1 calc R U . . .
C108 C 1.5518(5) 0.3900(2) 1.0330(3) 0.0340(14) Uani 1 1 d . . . . .
C109 C 1.6457(5) 0.3765(2) 1.0639(4) 0.0418(16) Uani 1 1 d . . . . .
H109 H 1.676787 0.389369 1.107908 0.050 Uiso 1 1 calc R U . . .
C110 C 1.6958(7) 0.3440(3) 1.0308(5) 0.062(2) Uani 1 1 d . . . . .
H110 H 1.761056 0.336138 1.052405 0.074 Uiso 1 1 calc R U . . .
C111 C 1.6540(9) 0.3236(3) 0.9692(5) 0.067(3) Uani 1 1 d . . . . .
H111 H 1.689112 0.301547 0.947951 0.081 Uiso 1 1 calc R U . . .
C112 C 1.5603(9) 0.3351(3) 0.9378(4) 0.067(3) Uani 1 1 d . . . . .
H112 H 1.529980 0.320296 0.894873 0.080 Uiso 1 1 calc R U . . .
C113 C 1.5087(6) 0.3682(3) 0.9680(4) 0.0480(18) Uani 1 1 d . . . . .
H113 H 1.444107 0.376361 0.944905 0.058 Uiso 1 1 calc R U . . .
C114 C 1.3627(5) 0.4027(2) 1.0640(3) 0.0318(13) Uani 1 1 d . . . . .
C115 C 1.2743(5) 0.4273(2) 1.0537(3) 0.0353(14) Uani 1 1 d . . . . .
H115 H 1.271172 0.463259 1.045596 0.042 Uiso 1 1 calc R U . . .
C116 C 1.1913(5) 0.4019(3) 1.0547(4) 0.0442(17) Uani 1 1 d . . . . .
H116 H 1.131830 0.419550 1.046341 0.053 Uiso 1 1 calc R U . . .
C117 C 1.1978(5) 0.3502(3) 1.0682(4) 0.0411(16) Uani 1 1 d . . . . .
C118 C 1.2813(5) 0.3234(2) 1.0781(4) 0.0388(15) Uani 1 1 d . . . . .
H118 H 1.283143 0.287476 1.086561 0.047 Uiso 1 1 calc R U . . .
C119 C 1.3631(5) 0.3495(2) 1.0756(3) 0.0341(14) Uani 1 1 d . . . . .
H119 H 1.421290 0.330971 1.081987 0.041 Uiso 1 1 calc R U . . .
C120 C 1.5413(5) 0.3480(2) 1.2324(3) 0.0314(13) Uani 1 1 d . . . . .
H12A H 1.489503 0.329816 1.245873 0.038 Uiso 1 1 calc R U . . .
H12B H 1.539673 0.336917 1.185858 0.038 Uiso 1 1 calc R U . . .
C121 C 1.6370(5) 0.3341(2) 1.2807(3) 0.0317(14) Uani 1 1 d . . . . .
C122 C 1.6489(4) 0.3316(2) 1.3501(3) 0.0262(12) Uani 1 1 d . . . . .
C123 C 1.5644(4) 0.3433(2) 1.3764(3) 0.0233(12) Uani 1 1 d . . . . .
C124 C 1.5228(4) 0.3914(2) 1.3639(3) 0.0222(11) Uani 1 1 d . . . . .
C125 C 1.4378(4) 0.4025(2) 1.3824(3) 0.0248(12) Uani 1 1 d . . . . .
H125 H 1.409451 0.435493 1.372865 0.030 Uiso 1 1 calc R U . . .
C126 C 1.3960(4) 0.3668(2) 1.4134(3) 0.0239(11) Uani 1 1 d . . . . .
H126 H 1.338550 0.375082 1.424861 0.029 Uiso 1 1 calc R U . . .
C127 C 1.4377(4) 0.3171(2) 1.4289(3) 0.0248(12) Uani 1 1 d . . . . .
C128 C 1.3959(4) 0.2800(2) 1.4631(3) 0.0286(13) Uani 1 1 d . . . . .
H128 H 1.337900 0.287736 1.474033 0.034 Uiso 1 1 calc R U . . .
C129 C 1.4391(4) 0.2332(2) 1.4802(3) 0.0334(14) Uani 1 1 d . . . . .
H129 H 1.411663 0.208641 1.503655 0.040 Uiso 1 1 calc R U . . .
C130 C 1.5238(4) 0.2218(2) 1.4630(3) 0.0292(13) Uani 1 1 d . . . . .
H130 H 1.554183 0.189562 1.475776 0.035 Uiso 1 1 calc R U . . .
C131 C 1.5637(4) 0.2561(2) 1.4281(3) 0.0263(12) Uani 1 1 d . . . . .
H131 H 1.619812 0.246817 1.415535 0.032 Uiso 1 1 calc R U . . .
C132 C 1.5226(4) 0.3052(2) 1.4106(3) 0.0231(11) Uani 1 1 d . . . . .
C133 C 1.5629(4) 0.4305(2) 1.3253(3) 0.0264(12) Uani 1 1 d . . . . .
H13C H 1.633844 0.428882 1.339983 0.032 Uiso 1 1 calc R U . . .
H13D H 1.543277 0.465269 1.335522 0.032 Uiso 1 1 calc R U . . .
C134 C 1.7406(4) 0.3198(2) 1.3953(3) 0.0287(13) Uani 1 1 d . . . . .
C135 C 1.7595(4) 0.3215(2) 1.4668(3) 0.0287(13) Uani 1 1 d . . . . .
H135 H 1.709571 0.331299 1.486042 0.034 Uiso 1 1 calc R U . . .
C136 C 1.8479(4) 0.3093(2) 1.5093(4) 0.0371(15) Uani 1 1 d . . . . .
H136 H 1.858879 0.311111 1.557157 0.044 Uiso 1 1 calc R U . . .
C137 C 1.9224(5) 0.2940(3) 1.4812(4) 0.0462(19) Uani 1 1 d . . . . .
H137 H 1.983004 0.284139 1.510174 0.055 Uiso 1 1 calc R U . . .
C138 C 1.9072(5) 0.2933(3) 1.4125(4) 0.0468(19) Uani 1 1 d . . . . .
H138 H 1.957803 0.283198 1.394186 0.056 Uiso 1 1 calc R U . . .
C139 C 1.8165(4) 0.3076(2) 1.3673(4) 0.0348(15) Uani 1 1 d . . . . .
C140 C 1.8034(5) 0.3099(2) 1.2968(4) 0.0453(18) Uani 1 1 d . . . . .
H140 H 1.854843 0.301847 1.278270 0.054 Uiso 1 1 calc R U . . .
C141 C 1.7161(6) 0.3239(2) 1.2550(4) 0.0431(17) Uani 1 1 d . . . . .
H141 H 1.708490 0.326774 1.207525 0.052 Uiso 1 1 calc R U . . .
C142 C 1.3929(4) 0.4315(2) 1.2203(3) 0.0259(12) Uani 1 1 d . . . . .
C143 C 1.3256(5) 0.3981(2) 1.2329(3) 0.0345(14) Uani 1 1 d . . . . .
H143 H 1.342111 0.363077 1.242835 0.041 Uiso 1 1 calc R U . . .
C144 C 1.2351(5) 0.4149(3) 1.2311(3) 0.0383(15) Uani 1 1 d . . . . .
H144 H 1.189241 0.391210 1.238503 0.046 Uiso 1 1 calc R U . . .
C145 C 1.2102(5) 0.4662(3) 1.2184(4) 0.0425(16) Uani 1 1 d . . . . .
H145 H 1.148503 0.478042 1.219014 0.051 Uiso 1 1 calc R U . . .
C146 C 1.2774(4) 0.5001(2) 1.2049(3) 0.0351(14) Uani 1 1 d . . . . .
H146 H 1.260288 0.535156 1.195794 0.042 Uiso 1 1 calc R U . . .
C147 C 1.3694(4) 0.4839(2) 1.2044(3) 0.0281(12) Uani 1 1 d . . . . .
C148 C 1.4011(4) 0.5804(2) 1.1272(3) 0.0303(13) Uani 1 1 d . . . . .
C149 C 1.3232(5) 0.5728(3) 1.0715(3) 0.0364(14) Uani 1 1 d . . . . .
H149 H 1.298296 0.538983 1.062311 0.044 Uiso 1 1 calc R U . . .
C150 C 1.2796(5) 0.6122(3) 1.0285(4) 0.0397(15) Uani 1 1 d . . . . .
H150 H 1.227357 0.605773 0.989640 0.048 Uiso 1 1 calc R U . . .
C151 C 1.3148(5) 0.6606(3) 1.0442(4) 0.0389(16) Uani 1 1 d . . . . .
C152 C 1.3903(5) 0.6716(2) 1.0979(4) 0.0410(16) Uani 1 1 d . . . . .
H152 H 1.412735 0.705840 1.107020 0.049 Uiso 1 1 calc R U . . .
C153 C 1.4347(5) 0.6309(2) 1.1399(3) 0.0340(14) Uani 1 1 d . . . . .
H153 H 1.488489 0.637675 1.177473 0.041 Uiso 1 1 calc R U . . .
C154 C 1.5306(4) 0.5590(2) 1.2668(3) 0.0273(12) Uani 1 1 d . . . . .
C155 C 1.6279(4) 0.5508(2) 1.3001(3) 0.0296(13) Uani 1 1 d . . . . .
H155 H 1.663906 0.527911 1.280643 0.035 Uiso 1 1 calc R U . . .
C156 C 1.6728(5) 0.5753(2) 1.3604(3) 0.0342(14) Uani 1 1 d . . . . .
H156 H 1.738693 0.569007 1.381914 0.041 Uiso 1 1 calc R U . . .
C157 C 1.6216(5) 0.6089(3) 1.3895(3) 0.0372(15) Uani 1 1 d . . . . .
H157 H 1.652468 0.625846 1.430849 0.045 Uiso 1 1 calc R U . . .
C158 C 1.5258(5) 0.6179(2) 1.3586(3) 0.0370(15) Uani 1 1 d . . . . .
H158 H 1.490628 0.640918 1.378638 0.044 Uiso 1 1 calc R U . . .
C159 C 1.4811(5) 0.5932(2) 1.2980(3) 0.0358(15) Uani 1 1 d . . . . .
H159 H 1.415066 0.599599 1.277151 0.043 Uiso 1 1 calc R U . . .
C160 C 1.0598(10) 0.2568(6) 0.6533(6) 0.110(4) Uani 1 1 d D . . . .
H16A H 1.015979 0.231747 0.625238 0.165 Uiso 1 1 calc R U . . .
H16B H 1.124428 0.251747 0.648244 0.165 Uiso 1 1 calc R U . . .
H16C H 1.037826 0.291640 0.638665 0.165 Uiso 1 1 calc R U . . .
C162 C 0.9709(10) 0.2597(5) 0.7432(8) 0.108(4) Uani 1 1 d D . . . .
H16D H 0.953488 0.295758 0.730047 0.130 Uiso 1 1 calc R U . . .
H16E H 0.921980 0.237869 0.712396 0.130 Uiso 1 1 calc R U . . .
C161 C 1.0617(9) 0.2496(5) 0.7277(7) 0.106(4) Uani 1 1 d D . . . .
H16F H 1.081409 0.213893 0.741146 0.127 Uiso 1 1 calc R U . . .
H16G H 1.111206 0.272677 0.755855 0.127 Uiso 1 1 calc R U . . .
C163 C 0.9594(10) 0.2529(5) 0.8111(9) 0.122(5) Uani 1 1 d D . . . .
H16H H 0.980782 0.217630 0.825896 0.147 Uiso 1 1 calc R U . . .
H16I H 1.004577 0.276719 0.841645 0.147 Uiso 1 1 calc R U . . .
C165 C 0.8679(12) 0.2601(6) 0.8227(9) 0.145(7) Uani 1 1 d D . . . .
H16J H 0.821982 0.236495 0.792230 0.174 Uiso 1 1 calc R U . . .
H16K H 0.846489 0.295544 0.809160 0.174 Uiso 1 1 calc R U . . .
C166 C 0.8620(12) 0.2516(6) 0.8936(9) 0.140(6) Uani 1 1 d D . . . .
H16L H 0.795115 0.254566 0.894680 0.210 Uiso 1 1 calc R U . . .
H16M H 0.900902 0.277419 0.923688 0.210 Uiso 1 1 calc R U . . .
H16N H 0.886071 0.217221 0.908795 0.210 Uiso 1 1 calc R U . . .
C167 C 0.9475(8) 0.5659(5) 0.8146(6) 0.099(4) Uani 1 1 d . U . . .
H16R H 0.949859 0.603276 0.809304 0.149 Uiso 1 1 calc R U . . .
H16S H 0.888412 0.556589 0.826124 0.149 Uiso 1 1 calc R U . . .
H16T H 0.948579 0.549181 0.772000 0.149 Uiso 1 1 calc R U . . .
O O 1.1148(8) 0.5860(7) 0.8767(6) 0.189(6) Uani 1 1 d . U . . .
H H 1.143253 0.578927 0.847263 0.283 Uiso 1 1 calc R U . . .
C170 C 1.0270(13) 0.5409(7) 0.9414(7) 0.152(7) Uani 1 1 d D U . . .
H17U H 1.029506 0.574284 0.963754 0.228 Uiso 1 1 calc R U . . .
H17V H 1.080061 0.519360 0.967110 0.228 Uiso 1 1 calc R U . . .
H17W H 0.965934 0.523994 0.939455 0.228 Uiso 1 1 calc R U . . .
C174 C 1.3374(12) 0.2548(6) 0.7667(8) 0.099(3) Uani 0.795(8) 1 d D U P A 1
H17A H 1.328451 0.292321 0.770206 0.119 Uiso 0.795(8) 1 calc R U P A 1
H17B H 1.275163 0.240408 0.740223 0.119 Uiso 0.795(8) 1 calc R U P A 1
C171 C 1.2678(11) 0.2835(5) 0.8978(8) 0.091(4) Uani 0.795(8) 1 d D U P A 1
H17C H 1.255526 0.310213 0.862678 0.136 Uiso 0.795(8) 1 calc R U P A 1
H17D H 1.323470 0.293262 0.935085 0.136 Uiso 0.795(8) 1 calc R U P A 1
H17E H 1.211552 0.279815 0.915047 0.136 Uiso 0.795(8) 1 calc R U P A 1
C172 C 1.2866(12) 0.2360(6) 0.8694(9) 0.108(4) Uani 0.795(8) 1 d D U P A 1
H17F H 1.225820 0.224397 0.837482 0.130 Uiso 0.795(8) 1 calc R U P A 1
H17G H 1.303465 0.210632 0.906780 0.130 Uiso 0.795(8) 1 calc R U P A 1
C168 C 1.0353(11) 0.5482(7) 0.8722(8) 0.136(5) Uani 1 1 d D U . . .
H168 H 1.056849 0.514742 0.857516 0.163 Uiso 1 1 calc R U . . .
C176 C 1.3734(14) 0.2659(7) 0.6506(8) 0.111(5) Uani 0.795(8) 1 d D U P A 1
H17H H 1.327547 0.241025 0.623861 0.167 Uiso 0.795(8) 1 calc R U P A 1
H17I H 1.426713 0.270223 0.630335 0.167 Uiso 0.795(8) 1 calc R U P A 1
H17J H 1.341279 0.298946 0.650901 0.167 Uiso 0.795(8) 1 calc R U P A 1
C173 C 1.3596(13) 0.2336(7) 0.8341(8) 0.107(3) Uani 0.795(8) 1 d D U P A 1
H17K H 1.417262 0.251376 0.862153 0.129 Uiso 0.795(8) 1 calc R U P A 1
H17L H 1.377085 0.197037 0.831254 0.129 Uiso 0.795(8) 1 calc R U P A 1
C175 C 1.4126(13) 0.2459(7) 0.7249(9) 0.114(4) Uani 0.795(8) 1 d D U P A 1
H17M H 1.472939 0.263991 0.747349 0.137 Uiso 0.795(8) 1 calc R U P A 1
H17N H 1.426910 0.208754 0.724117 0.137 Uiso 0.795(8) 1 calc R U P A 1
C169 C 1.290(4) 0.286(2) 0.810(2) 0.091(4) Uani 0.205(8) 1 d D U P A 2
H16O H 1.344065 0.303336 0.799341 0.136 Uiso 0.205(8) 1 d R U P A 2
H16P H 1.307125 0.278636 0.859111 0.136 Uiso 0.205(8) 1 d R U P A 2
H16Q H 1.233955 0.308956 0.798611 0.136 Uiso 0.205(8) 1 d R U P A 2
C177 C 1.270(4) 0.277(2) 0.731(2) 0.108(4) Uani 0.205(8) 1 d D U P A 2
H17O H 1.200680 0.275257 0.707523 0.130 Uiso 0.205(8) 1 calc R U P A 2
H17P H 1.300045 0.304051 0.709167 0.130 Uiso 0.205(8) 1 calc R U P A 2
C178 C 1.321(3) 0.2231(18) 0.731(3) 0.107(3) Uani 0.205(8) 1 d D U P A 2
H17Q H 1.287455 0.195121 0.748092 0.129 Uiso 0.205(8) 1 calc R U P A 2
H17R H 1.329132 0.213883 0.686270 0.129 Uiso 0.205(8) 1 calc R U P A 2
C179 C 1.416(3) 0.237(2) 0.782(2) 0.099(3) Uani 0.205(8) 1 d D U P A 2
H17S H 1.436641 0.208124 0.813433 0.119 Uiso 0.205(8) 1 calc R U P A 2
H17T H 1.403807 0.266759 0.809467 0.119 Uiso 0.205(8) 1 calc R U P A 2
C180 C 1.498(3) 0.252(3) 0.753(3) 0.114(4) Uani 0.205(8) 1 d D U P A 2
H18A H 1.548757 0.225198 0.764090 0.137 Uiso 0.205(8) 1 calc R U P A 2
H18B H 1.526794 0.284954 0.771941 0.137 Uiso 0.205(8) 1 calc R U P A 2
C181 C 1.459(5) 0.257(3) 0.675(3) 0.111(5) Uani 0.205(8) 1 d D U P A 2
H18C H 1.398406 0.237340 0.662171 0.167 Uiso 0.205(8) 1 d R U P A 2
H18D H 1.504766 0.240620 0.653911 0.167 Uiso 0.205(8) 1 d R U P A 2
H18E H 1.447216 0.292110 0.659481 0.167 Uiso 0.205(8) 1 d R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Si1 2.2996(15) . ?
Rh1 P2 2.3157(13) . ?
Rh1 Cl3 2.4209(15) . ?
Rh1 Si4 2.3004(14) . ?
Rh1 P5 2.3172(13) . ?
Rh2 P6 2.3096(15) . ?
Rh2 P7 2.3103(15) . ?
Rh2 Cl8 2.4261(16) . ?
Rh2 Si3 2.3077(17) . ?
Rh2 Si2 2.3098(15) . ?
Si1 C1 1.890(6) . ?
Si1 C7 1.881(6) . ?
Si1 C35 1.898(5) . ?
P2 C12 1.825(6) . ?
P2 C13 1.845(6) . ?
P2 C30 1.853(5) . ?
Si4 C2 1.889(5) . ?
Si4 C68 1.906(6) . ?
Si4 C74 1.890(6) . ?
P5 C45 1.825(5) . ?
P5 C46 1.853(6) . ?
P5 C63 1.851(5) . ?
P6 C85 1.814(6) . ?
P6 C86 1.845(6) . ?
P6 C107 1.833(6) . ?
P7 C120 1.869(6) . ?
P7 C133 1.847(6) . ?
P7 C142 1.823(6) . ?
Si3 C80 1.882(6) . ?
Si3 C108 1.908(6) . ?
Si3 C114 1.882(6) . ?
Si2 C147 1.881(6) . ?
Si2 C148 1.903(6) . ?
Si2 C154 1.913(6) . ?
F1 C4 1.364(7) . ?
C2 C41 1.395(8) . ?
C2 C45 1.410(7) . ?
F3 C77 1.380(7) . ?
F4 C117 1.357(7) . ?
F5 C151 1.361(7) . ?
C1 C164 1.397(8) . ?
C1 C6 1.402(8) . ?
C164 H164 0.9500 . ?
C164 C3 1.388(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(8) . ?
C4 C5 1.375(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(8) . ?
C7 C12 1.408(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.406(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.528(9) . ?
C14 C15 1.382(8) . ?
C14 C23 1.418(9) . ?
C15 C16 1.444(9) . ?
C15 C24 1.497(8) . ?
C16 C17 1.418(11) . ?
C16 C21 1.431(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.430(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.341(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.414(13) . ?
C21 C22 1.401(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.361(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.429(8) . ?
C24 C29 1.382(8) . ?
C25 C26 1.412(9) . ?
C25 C34 1.421(8) . ?
C26 C27 1.433(9) . ?
C26 C31 1.416(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.351(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.420(9) . ?
C29 C30 1.502(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.369(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.412(8) . ?
C35 C40 1.389(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.402(8) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.384(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.400(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.509(7) . ?
C47 C48 1.415(7) . ?
C47 C56 1.389(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.364(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.423(8) . ?
C50 C51 1.421(8) . ?
C50 C55 1.429(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.362(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.412(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.350(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.420(8) . ?
C55 C56 1.422(7) . ?
C56 C57 1.500(7) . ?
C57 C58 1.436(8) . ?
C57 C62 1.382(8) . ?
C58 C59 1.424(7) . ?
C58 C67 1.423(8) . ?
C59 C60 1.411(9) . ?
C59 C64 1.417(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.368(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.415(8) . ?
C62 C63 1.506(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64 0.9500 . ?
C64 C65 1.346(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.412(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.366(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.397(8) . ?
C68 C73 1.394(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.380(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.381(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.378(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.388(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.392(9) . ?
C74 C79 1.409(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.385(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.359(9) . ?
C77 C78 1.372(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.394(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.385(9) . ?
C80 C85 1.411(8) . ?
C81 H81 0.9500 . ?
C81 C82 1.380(9) . ?
C82 H82 0.9500 . ?
C82 C83 1.387(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.385(10) . ?
C84 H84 0.9500 . ?
C84 C85 1.408(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.518(8) . ?
C87 C88 1.394(8) . ?
C87 C96 1.409(9) . ?
C88 C89 1.430(8) . ?
C88 C97 1.489(9) . ?
C89 C90 1.419(9) . ?
C89 C94 1.418(8) . ?
C90 C91 1.427(9) . ?
C90 C95 1.404(9) . ?
C91 H91 0.9500 . ?
C91 C92 1.367(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.408(10) . ?
C93 H93 0.9500 . ?
C93 C94 1.371(9) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C95 C96 1.375(9) . ?
C96 H96 0.9500 . ?
C97 C98 1.379(8) . ?
C97 C106 1.431(9) . ?
C98 C99 1.415(9) . ?
C98 C107 1.505(9) . ?
C99 H99 0.9500 . ?
C99 C100 1.357(9) . ?
C100 H100 0.9500 . ?
C100 C101 1.419(9) . ?
C101 C102 1.398(9) . ?
C101 C106 1.432(9) . ?
C102 H102 0.9500 . ?
C102 C103 1.361(10) . ?
C103 H103 0.9500 . ?
C103 C104 1.417(11) . ?
C104 H104 0.9500 . ?
C104 C105 1.348(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.428(8) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C108 C109 1.381(10) . ?
C108 C113 1.424(10) . ?
C109 H109 0.9500 . ?
C109 C110 1.407(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.349(14) . ?
C111 H111 0.9500 . ?
C111 C112 1.367(15) . ?
C112 H112 0.9500 . ?
C112 C113 1.393(12) . ?
C113 H113 0.9500 . ?
C114 C115 1.398(9) . ?
C114 C119 1.405(9) . ?
C115 H115 0.9500 . ?
C115 C116 1.378(9) . ?
C116 H116 0.9500 . ?
C116 C117 1.373(10) . ?
C117 C118 1.365(10) . ?
C118 H118 0.9500 . ?
C118 C119 1.380(9) . ?
C119 H119 0.9500 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C121 1.512(9) . ?
C121 C122 1.386(9) . ?
C121 C141 1.413(9) . ?
C122 C123 1.499(7) . ?
C122 C134 1.429(9) . ?
C123 C124 1.383(7) . ?
C123 C132 1.440(8) . ?
C124 C125 1.416(8) . ?
C124 C133 1.501(8) . ?
C125 H125 0.9500 . ?
C125 C126 1.359(8) . ?
C126 H126 0.9500 . ?
C126 C127 1.429(8) . ?
C127 C128 1.422(8) . ?
C127 C132 1.417(7) . ?
C128 H128 0.9500 . ?
C128 C129 1.372(8) . ?
C129 H129 0.9500 . ?
C129 C130 1.402(8) . ?
C130 H130 0.9500 . ?
C130 C131 1.368(8) . ?
C131 H131 0.9500 . ?
C131 C132 1.416(8) . ?
C133 H13C 0.9900 . ?
C133 H13D 0.9900 . ?
C134 C135 1.415(9) . ?
C134 C139 1.412(8) . ?
C135 H135 0.9500 . ?
C135 C136 1.374(9) . ?
C136 H136 0.9500 . ?
C136 C137 1.415(9) . ?
C137 H137 0.9500 . ?
C137 C138 1.363(11) . ?
C138 H138 0.9500 . ?
C138 C139 1.434(10) . ?
C139 C140 1.404(10) . ?
C140 H140 0.9500 . ?
C140 C141 1.369(11) . ?
C141 H141 0.9500 . ?
C142 C143 1.384(8) . ?
C142 C147 1.423(8) . ?
C143 H143 0.9500 . ?
C143 C144 1.374(9) . ?
C144 H144 0.9500 . ?
C144 C145 1.390(10) . ?
C145 H145 0.9500 . ?
C145 C146 1.400(9) . ?
C146 H146 0.9500 . ?
C146 C147 1.403(8) . ?
C148 C149 1.382(9) . ?
C148 C153 1.401(9) . ?
C149 H149 0.9500 . ?
C149 C150 1.387(9) . ?
C150 H150 0.9500 . ?
C150 C151 1.366(10) . ?
C151 C152 1.352(10) . ?
C152 H152 0.9500 . ?
C152 C153 1.404(9) . ?
C153 H153 0.9500 . ?
C154 C155 1.405(9) . ?
C154 C159 1.404(8) . ?
C155 H155 0.9500 . ?
C155 C156 1.383(9) . ?
C156 H156 0.9500 . ?
C156 C157 1.385(9) . ?
C157 H157 0.9500 . ?
C157 C158 1.379(10) . ?
C158 H158 0.9500 . ?
C158 C159 1.391(9) . ?
C159 H159 0.9500 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C160 C161 1.529(16) . ?
C162 H16D 0.9900 . ?
C162 H16E 0.9900 . ?
C162 C161 1.462(15) . ?
C162 C163 1.455(17) . ?
C161 H16F 0.9900 . ?
C161 H16G 0.9900 . ?
C163 H16H 0.9900 . ?
C163 H16I 0.9900 . ?
C163 C165 1.424(17) . ?
C165 H16J 0.9900 . ?
C165 H16K 0.9900 . ?
C165 C166 1.495(18) . ?
C166 H16L 0.9800 . ?
C166 H16M 0.9800 . ?
C166 H16N 0.9800 . ?
C167 H16R 0.9800 . ?
C167 H16S 0.9800 . ?
C167 H16T 0.9800 . ?
C167 C168 1.55(2) . ?
O H 0.8400 . ?
O C168 1.500(19) . ?
C170 H17U 0.9800 . ?
C170 H17V 0.9800 . ?
C170 H17W 0.9800 . ?
C170 C168 1.468(17) . ?
C174 H17A 0.9900 . ?
C174 H17B 0.9900 . ?
C174 C173 1.439(18) . ?
C174 C175 1.579(19) . ?
C171 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 C172 1.425(17) . ?
C172 H17F 0.9900 . ?
C172 H17G 0.9900 . ?
C172 C173 1.440(18) . ?
C168 H168 1.0000 . ?
C176 H17H 0.9800 . ?
C176 H17I 0.9800 . ?
C176 H17J 0.9800 . ?
C176 C175 1.560(19) . ?
C173 H17K 0.9900 . ?
C173 H17L 0.9900 . ?
C175 H17M 0.9900 . ?
C175 H17N 0.9900 . ?
C169 H16O 0.9799 . ?
C169 H16P 0.9802 . ?
C169 H16Q 0.9802 . ?
C169 C177 1.60(3) . ?
C177 H17O 0.9900 . ?
C177 H17P 0.9900 . ?
C177 C178 1.59(3) . ?
C178 H17Q 0.9900 . ?
C178 H17R 0.9900 . ?
C178 C179 1.52(3) . ?
C179 H17S 0.9900 . ?
C179 H17T 0.9900 . ?
C179 C180 1.53(3) . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
C180 C181 1.54(3) . ?
C181 H18C 0.9799 . ?
C181 H18D 0.9801 . ?
C181 H18E 0.9799 . ?

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
Si1 Rh1 P2 81.03(5) . . ?
Si1 Rh1 Cl3 127.66(5) . . ?
Si1 Rh1 Si4 91.37(5) . . ?
Si1 Rh1 P5 94.96(5) . . ?
P2 Rh1 Cl3 94.18(5) . . ?
P2 Rh1 P5 173.35(5) . . ?
Si4 Rh1 P2 94.03(5) . . ?
Si4 Rh1 Cl3 140.91(5) . . ?
Si4 Rh1 P5 80.72(5) . . ?
P5 Rh1 Cl3 92.47(5) . . ?
P6 Rh2 P7 171.29(6) . . ?
P6 Rh2 Cl8 93.98(5) . . ?
P6 Rh2 Si2 93.13(5) . . ?
P7 Rh2 Cl8 94.72(6) . . ?
Si3 Rh2 P6 81.36(5) . . ?
Si3 Rh2 P7 92.63(6) . . ?
Si3 Rh2 Cl8 129.78(6) . . ?
Si3 Rh2 Si2 93.58(6) . . ?
Si2 Rh2 P7 80.89(5) . . ?
Si2 Rh2 Cl8 136.64(6) . . ?
C1 Si1 Rh1 124.61(18) . . ?
C1 Si1 C35 103.7(2) . . ?
C7 Si1 Rh1 107.42(18) . . ?
C7 Si1 C1 109.6(2) . . ?
C7 Si1 C35 103.3(2) . . ?
C35 Si1 Rh1 106.10(18) . . ?
C12 P2 Rh1 109.89(17) . . ?
C12 P2 C13 106.1(3) . . ?
C12 P2 C30 105.6(3) . . ?
C13 P2 Rh1 120.02(19) . . ?
C13 P2 C30 100.8(3) . . ?
C30 P2 Rh1 113.19(19) . . ?
C2 Si4 Rh1 107.99(17) . . ?
C2 Si4 C68 102.5(2) . . ?
C2 Si4 C74 108.3(2) . . ?
C68 Si4 Rh1 100.51(18) . . ?
C74 Si4 Rh1 127.69(17) . . ?
C74 Si4 C68 106.9(2) . . ?
C45 P5 Rh1 110.18(18) . . ?
C45 P5 C46 103.4(2) . . ?
C45 P5 C63 105.4(3) . . ?
C46 P5 Rh1 116.13(17) . . ?
C63 P5 Rh1 118.75(18) . . ?
C63 P5 C46 101.4(3) . . ?
C85 P6 Rh2 110.28(19) . . ?
C85 P6 C86 105.1(3) . . ?
C85 P6 C107 107.0(3) . . ?
C86 P6 Rh2 113.3(2) . . ?
C107 P6 Rh2 119.0(2) . . ?
C107 P6 C86 100.9(3) . . ?
C120 P7 Rh2 119.9(2) . . ?
C133 P7 Rh2 117.17(19) . . ?
C133 P7 C120 99.1(3) . . ?
C142 P7 Rh2 109.58(19) . . ?
C142 P7 C120 109.8(3) . . ?
C142 P7 C133 99.0(3) . . ?
C80 Si3 Rh2 107.80(19) . . ?
C80 Si3 C108 105.3(3) . . ?
C80 Si3 C114 108.6(3) . . ?
C108 Si3 Rh2 105.1(2) . . ?
C114 Si3 Rh2 123.9(2) . . ?
C114 Si3 C108 104.7(3) . . ?
C147 Si2 Rh2 107.20(18) . . ?
C147 Si2 C148 108.5(3) . . ?
C147 Si2 C154 106.8(3) . . ?
C148 Si2 Rh2 126.02(19) . . ?
C148 Si2 C154 104.1(3) . . ?
C154 Si2 Rh2 102.67(19) . . ?
C41 C2 Si4 126.4(4) . . ?
C41 C2 C45 118.2(5) . . ?
C45 C2 Si4 115.2(4) . . ?
C164 C1 Si1 123.0(4) . . ?
C164 C1 C6 116.4(5) . . ?
C6 C1 Si1 120.5(4) . . ?
C1 C164 H164 118.4 . . ?
C3 C164 C1 123.2(5) . . ?
C3 C164 H164 118.4 . . ?
C164 C3 H3 121.4 . . ?
C4 C3 C164 117.3(5) . . ?
C4 C3 H3 121.4 . . ?
F1 C4 C3 118.0(5) . . ?
F1 C4 C5 119.3(5) . . ?
C5 C4 C3 122.7(5) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(5) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 121.9(5) . . ?
C5 C6 H6 119.0 . . ?
C8 C7 Si1 125.6(4) . . ?
C8 C7 C12 118.2(5) . . ?
C12 C7 Si1 116.1(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(6) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(6) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 P2 114.7(4) . . ?
C11 C12 P2 125.1(4) . . ?
C11 C12 C7 120.2(5) . . ?
P2 C13 H13A 108.7 . . ?
P2 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 P2 114.1(4) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 C23 119.0(6) . . ?
C23 C14 C13 120.5(6) . . ?
C14 C15 C16 120.5(6) . . ?
C14 C15 C24 120.1(5) . . ?
C16 C15 C24 119.4(5) . . ?
C17 C16 C15 123.0(7) . . ?
C17 C16 C21 118.2(7) . . ?
C21 C16 C15 118.8(7) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(9) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(10) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(9) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.6(10) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C16 118.1(9) . . ?
C22 C21 C16 118.3(7) . . ?
C22 C21 C20 123.5(9) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(7) . . ?
C23 C22 H22 119.0 . . ?
C14 C23 H23 119.4 . . ?
C22 C23 C14 121.2(7) . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C15 120.5(5) . . ?
C29 C24 C15 119.6(5) . . ?
C29 C24 C25 119.9(5) . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 C34 117.9(5) . . ?
C34 C25 C24 122.3(5) . . ?
C25 C26 C27 118.6(5) . . ?
C25 C26 C31 120.2(6) . . ?
C31 C26 C27 121.2(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.3(6) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C28 119.7(5) . . ?
C24 C29 C30 120.6(5) . . ?
C28 C29 C30 119.7(5) . . ?
P2 C30 H30A 109.3 . . ?
P2 C30 H30B 109.3 . . ?
C29 C30 P2 111.4(4) . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C26 C31 H31 119.9 . . ?
C32 C31 C26 120.2(6) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.3(6) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(6) . . ?
C34 C33 H33 119.6 . . ?
C25 C34 H34 119.8 . . ?
C33 C34 C25 120.5(6) . . ?
C33 C34 H34 119.8 . . ?
C36 C35 Si1 116.9(4) . . ?
C40 C35 Si1 126.0(4) . . ?
C40 C35 C36 117.0(5) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.1(6) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(6) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.5(6) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.7(6) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 121.5(6) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C2 C41 H41 119.0 . . ?
C42 C41 C2 121.9(5) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.3(5) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(5) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.2(5) . . ?
C45 C44 H44 119.4 . . ?
C2 C45 P5 115.0(4) . . ?
C44 C45 P5 125.0(4) . . ?
C44 C45 C2 119.9(5) . . ?
P5 C46 H46A 109.9 . . ?
P5 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 P5 109.0(4) . . ?
C47 C46 H46A 109.9 . . ?
C47 C46 H46B 109.9 . . ?
C48 C47 C46 118.9(5) . . ?
C56 C47 C46 120.9(5) . . ?
C56 C47 C48 119.9(5) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.6(5) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(5) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C55 118.6(5) . . ?
C51 C50 C49 121.7(5) . . ?
C51 C50 C55 119.7(5) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.8(5) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.5(5) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.1(5) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 119.1 . . ?
C53 C54 C55 121.8(5) . . ?
C55 C54 H54 119.1 . . ?
C54 C55 C50 117.1(5) . . ?
C54 C55 C56 122.8(5) . . ?
C56 C55 C50 120.1(5) . . ?
C47 C56 C55 119.4(5) . . ?
C47 C56 C57 118.3(5) . . ?
C55 C56 C57 122.3(5) . . ?
C58 C57 C56 119.9(5) . . ?
C62 C57 C56 119.9(5) . . ?
C62 C57 C58 120.0(5) . . ?
C59 C58 C57 119.6(5) . . ?
C67 C58 C57 122.6(5) . . ?
C67 C58 C59 117.8(5) . . ?
C60 C59 C58 118.5(5) . . ?
C60 C59 C64 122.7(5) . . ?
C64 C59 C58 118.9(6) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.1(5) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.3(5) . . ?
C62 C61 H61 119.4 . . ?
C57 C62 C61 119.5(5) . . ?
C57 C62 C63 120.9(5) . . ?
C61 C62 C63 119.5(5) . . ?
P5 C63 H63A 108.8 . . ?
P5 C63 H63B 108.8 . . ?
C62 C63 P5 113.9(4) . . ?
C62 C63 H63A 108.8 . . ?
C62 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C59 C64 H64 119.1 . . ?
C65 C64 C59 121.9(5) . . ?
C65 C64 H64 119.1 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.9(6) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.3(6) . . ?
C67 C66 H66 119.8 . . ?
C58 C67 H67 119.4 . . ?
C66 C67 C58 121.3(5) . . ?
C66 C67 H67 119.4 . . ?
C69 C68 Si4 122.9(4) . . ?
C73 C68 Si4 119.4(5) . . ?
C73 C68 C69 117.2(5) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 C68 121.6(6) . . ?
C70 C69 H69 119.2 . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.9(6) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.1(7) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 120.2 . . ?
C71 C72 C73 119.7(6) . . ?
C73 C72 H72 120.2 . . ?
C68 C73 H73 119.2 . . ?
C72 C73 C68 121.5(6) . . ?
C72 C73 H73 119.2 . . ?
C75 C74 Si4 123.4(4) . . ?
C75 C74 C79 117.0(5) . . ?
C79 C74 Si4 119.6(5) . . ?
C74 C75 H75 118.7 . . ?
C76 C75 C74 122.6(6) . . ?
C76 C75 H75 118.7 . . ?
C75 C76 H76 121.3 . . ?
C77 C76 C75 117.5(6) . . ?
C77 C76 H76 121.3 . . ?
C76 C77 F3 117.9(6) . . ?
C76 C77 C78 124.0(6) . . ?
C78 C77 F3 118.2(6) . . ?
C77 C78 H78 121.2 . . ?
C77 C78 C79 117.6(6) . . ?
C79 C78 H78 121.2 . . ?
C74 C79 H79 119.3 . . ?
C78 C79 C74 121.3(6) . . ?
C78 C79 H79 119.3 . . ?
C81 C80 Si3 125.4(5) . . ?
C81 C80 C85 118.2(5) . . ?
C85 C80 Si3 116.4(4) . . ?
C80 C81 H81 118.9 . . ?
C82 C81 C80 122.2(6) . . ?
C82 C81 H81 118.9 . . ?
C81 C82 H82 120.3 . . ?
C81 C82 C83 119.5(6) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.4(6) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.8(6) . . ?
C85 C84 H84 120.1 . . ?
C80 C85 P6 114.8(4) . . ?
C84 C85 P6 125.2(5) . . ?
C84 C85 C80 119.9(5) . . ?
P6 C86 H86A 109.2 . . ?
P6 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
C87 C86 P6 111.9(4) . . ?
C87 C86 H86A 109.2 . . ?
C87 C86 H86B 109.2 . . ?
C88 C87 C86 119.9(5) . . ?
C88 C87 C96 120.5(5) . . ?
C96 C87 C86 119.5(5) . . ?
C87 C88 C89 118.7(5) . . ?
C87 C88 C97 120.3(5) . . ?
C89 C88 C97 121.0(5) . . ?
C90 C89 C88 119.7(5) . . ?
C94 C89 C88 121.4(5) . . ?
C94 C89 C90 118.9(5) . . ?
C89 C90 C91 118.9(6) . . ?
C95 C90 C89 120.0(5) . . ?
C95 C90 C91 121.1(6) . . ?
C90 C91 H91 119.6 . . ?
C92 C91 C90 120.9(6) . . ?
C92 C91 H91 119.6 . . ?
C91 C92 H92 120.0 . . ?
C91 C92 C93 120.0(6) . . ?
C93 C92 H92 120.0 . . ?
C92 C93 H93 119.6 . . ?
C94 C93 C92 120.7(6) . . ?
C94 C93 H93 119.6 . . ?
C89 C94 H94 119.7 . . ?
C93 C94 C89 120.7(6) . . ?
C93 C94 H94 119.7 . . ?
C90 C95 H95 120.1 . . ?
C96 C95 C90 119.8(6) . . ?
C96 C95 H95 120.1 . . ?
C87 C96 H96 119.4 . . ?
C95 C96 C87 121.2(6) . . ?
C95 C96 H96 119.4 . . ?
C98 C97 C88 119.3(5) . . ?
C98 C97 C106 120.3(6) . . ?
C106 C97 C88 120.4(5) . . ?
C97 C98 C99 119.3(6) . . ?
C97 C98 C107 120.9(6) . . ?
C99 C98 C107 119.8(5) . . ?
C98 C99 H99 119.1 . . ?
C100 C99 C98 121.8(6) . . ?
C100 C99 H99 119.1 . . ?
C99 C100 H100 119.5 . . ?
C99 C100 C101 121.0(6) . . ?
C101 C100 H100 119.5 . . ?
C100 C101 C106 118.0(6) . . ?
C102 C101 C100 122.5(6) . . ?
C102 C101 C106 119.4(6) . . ?
C101 C102 H102 119.4 . . ?
C103 C102 C101 121.3(7) . . ?
C103 C102 H102 119.4 . . ?
C102 C103 H103 120.1 . . ?
C102 C103 C104 119.8(7) . . ?
C104 C103 H103 120.1 . . ?
C103 C104 H104 119.6 . . ?
C105 C104 C103 120.8(6) . . ?
C105 C104 H104 119.6 . . ?
C104 C105 H105 119.5 . . ?
C104 C105 C106 121.0(6) . . ?
C106 C105 H105 119.5 . . ?
C97 C106 C101 119.5(5) . . ?
C105 C106 C97 122.8(6) . . ?
C105 C106 C101 117.7(6) . . ?
P6 C107 H10A 108.8 . . ?
P6 C107 H10B 108.8 . . ?
C98 C107 P6 113.8(4) . . ?
C98 C107 H10A 108.8 . . ?
C98 C107 H10B 108.8 . . ?
H10A C107 H10B 107.7 . . ?
C109 C108 Si3 126.5(5) . . ?
C109 C108 C113 116.9(6) . . ?
C113 C108 Si3 116.5(5) . . ?
C108 C109 H109 119.8 . . ?
C108 C109 C110 120.5(8) . . ?
C110 C109 H109 119.8 . . ?
C109 C110 H110 119.0 . . ?
C111 C110 C109 121.9(9) . . ?
C111 C110 H110 119.0 . . ?
C110 C111 H111 120.4 . . ?
C110 C111 C112 119.2(8) . . ?
C112 C111 H111 120.4 . . ?
C111 C112 H112 119.6 . . ?
C111 C112 C113 120.9(8) . . ?
C113 C112 H112 119.6 . . ?
C108 C113 H113 119.7 . . ?
C112 C113 C108 120.7(9) . . ?
C112 C113 H113 119.7 . . ?
C115 C114 Si3 122.7(5) . . ?
C115 C114 C119 116.0(6) . . ?
C119 C114 Si3 121.3(5) . . ?
C114 C115 H115 118.4 . . ?
C116 C115 C114 123.2(6) . . ?
C116 C115 H115 118.4 . . ?
C115 C116 H116 121.3 . . ?
C117 C116 C115 117.5(7) . . ?
C117 C116 H116 121.3 . . ?
F4 C117 C116 117.6(6) . . ?
F4 C117 C118 119.6(6) . . ?
C118 C117 C116 122.8(6) . . ?
C117 C118 H118 120.7 . . ?
C117 C118 C119 118.6(6) . . ?
C119 C118 H118 120.7 . . ?
C114 C119 H119 119.0 . . ?
C118 C119 C114 121.9(6) . . ?
C118 C119 H119 119.0 . . ?
P7 C120 H12A 109.5 . . ?
P7 C120 H12B 109.5 . . ?
H12A C120 H12B 108.1 . . ?
C121 C120 P7 110.9(4) . . ?
C121 C120 H12A 109.5 . . ?
C121 C120 H12B 109.5 . . ?
C122 C121 C120 121.0(5) . . ?
C122 C121 C141 119.3(6) . . ?
C141 C121 C120 119.7(6) . . ?
C121 C122 C123 118.5(5) . . ?
C121 C122 C134 120.2(5) . . ?
C134 C122 C123 121.2(5) . . ?
C124 C123 C122 118.4(5) . . ?
C124 C123 C132 119.5(5) . . ?
C132 C123 C122 122.0(5) . . ?
C123 C124 C125 120.2(5) . . ?
C123 C124 C133 119.9(5) . . ?
C125 C124 C133 119.7(5) . . ?
C124 C125 H125 119.3 . . ?
C126 C125 C124 121.3(5) . . ?
C126 C125 H125 119.3 . . ?
C125 C126 H126 119.8 . . ?
C125 C126 C127 120.5(5) . . ?
C127 C126 H126 119.8 . . ?
C128 C127 C126 120.9(5) . . ?
C132 C127 C126 119.0(5) . . ?
C132 C127 C128 120.1(5) . . ?
C127 C128 H128 119.9 . . ?
C129 C128 C127 120.2(5) . . ?
C129 C128 H128 119.9 . . ?
C128 C129 H129 120.2 . . ?
C128 C129 C130 119.6(5) . . ?
C130 C129 H129 120.2 . . ?
C129 C130 H130 119.4 . . ?
C131 C130 C129 121.3(5) . . ?
C131 C130 H130 119.4 . . ?
C130 C131 H131 119.5 . . ?
C130 C131 C132 120.9(5) . . ?
C132 C131 H131 119.5 . . ?
C127 C132 C123 119.4(5) . . ?
C131 C132 C123 122.8(5) . . ?
C131 C132 C127 117.8(5) . . ?
P7 C133 H13C 109.4 . . ?
P7 C133 H13D 109.4 . . ?
C124 C133 P7 111.0(4) . . ?
C124 C133 H13C 109.4 . . ?
C124 C133 H13D 109.4 . . ?
H13C C133 H13D 108.0 . . ?
C135 C134 C122 122.9(5) . . ?
C139 C134 C122 118.6(6) . . ?
C139 C134 C135 118.5(6) . . ?
C134 C135 H135 119.0 . . ?
C136 C135 C134 122.0(5) . . ?
C136 C135 H135 119.0 . . ?
C135 C136 H136 120.3 . . ?
C135 C136 C137 119.5(7) . . ?
C137 C136 H136 120.3 . . ?
C136 C137 H137 120.1 . . ?
C138 C137 C136 119.9(6) . . ?
C138 C137 H137 120.1 . . ?
C137 C138 H138 119.2 . . ?
C137 C138 C139 121.6(6) . . ?
C139 C138 H138 119.2 . . ?
C134 C139 C138 118.4(6) . . ?
C140 C139 C134 120.5(6) . . ?
C140 C139 C138 121.1(6) . . ?
C139 C140 H140 120.1 . . ?
C141 C140 C139 119.7(6) . . ?
C141 C140 H140 120.1 . . ?
C121 C141 H141 119.3 . . ?
C140 C141 C121 121.5(6) . . ?
C140 C141 H141 119.3 . . ?
C143 C142 P7 126.8(5) . . ?
C143 C142 C147 120.6(5) . . ?
C147 C142 P7 112.0(4) . . ?
C142 C143 H143 119.6 . . ?
C144 C143 C142 120.8(6) . . ?
C144 C143 H143 119.6 . . ?
C143 C144 H144 119.7 . . ?
C143 C144 C145 120.6(6) . . ?
C145 C144 H144 119.7 . . ?
C144 C145 H145 120.5 . . ?
C144 C145 C146 119.0(6) . . ?
C146 C145 H145 120.5 . . ?
C145 C146 H146 119.1 . . ?
C145 C146 C147 121.8(6) . . ?
C147 C146 H146 119.1 . . ?
C142 C147 Si2 117.7(4) . . ?
C146 C147 Si2 125.2(5) . . ?
C146 C147 C142 117.1(5) . . ?
C149 C148 Si2 122.7(5) . . ?
C149 C148 C153 116.9(6) . . ?
C153 C148 Si2 120.4(5) . . ?
C148 C149 H149 118.5 . . ?
C148 C149 C150 123.0(6) . . ?
C150 C149 H149 118.5 . . ?
C149 C150 H150 121.4 . . ?
C151 C150 C149 117.2(7) . . ?
C151 C150 H150 121.4 . . ?
F5 C151 C150 117.6(6) . . ?
C152 C151 F5 118.8(6) . . ?
C152 C151 C150 123.6(6) . . ?
C151 C152 H152 121.0 . . ?
C151 C152 C153 118.1(6) . . ?
C153 C152 H152 121.0 . . ?
C148 C153 C152 121.2(6) . . ?
C148 C153 H153 119.4 . . ?
C152 C153 H153 119.4 . . ?
C155 C154 Si2 124.1(4) . . ?
C159 C154 Si2 119.4(5) . . ?
C159 C154 C155 116.5(6) . . ?
C154 C155 H155 119.1 . . ?
C156 C155 C154 121.8(6) . . ?
C156 C155 H155 119.1 . . ?
C155 C156 H156 120.0 . . ?
C155 C156 C157 119.9(6) . . ?
C157 C156 H156 120.0 . . ?
C156 C157 H157 119.9 . . ?
C158 C157 C156 120.2(6) . . ?
C158 C157 H157 119.9 . . ?
C157 C158 H158 120.2 . . ?
C157 C158 C159 119.7(6) . . ?
C159 C158 H158 120.2 . . ?
C154 C159 H159 119.0 . . ?
C158 C159 C154 121.9(6) . . ?
C158 C159 H159 119.0 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C161 C160 H16A 109.5 . . ?
C161 C160 H16B 109.5 . . ?
C161 C160 H16C 109.5 . . ?
H16D C162 H16E 106.6 . . ?
C161 C162 H16D 106.8 . . ?
C161 C162 H16E 106.8 . . ?
C163 C162 H16D 106.8 . . ?
C163 C162 H16E 106.8 . . ?
C163 C162 C161 122.2(14) . . ?
C160 C161 H16F 108.5 . . ?
C160 C161 H16G 108.5 . . ?
C162 C161 C160 115.1(12) . . ?
C162 C161 H16F 108.5 . . ?
C162 C161 H16G 108.5 . . ?
H16F C161 H16G 107.5 . . ?
C162 C163 H16H 107.3 . . ?
C162 C163 H16I 107.3 . . ?
H16H C163 H16I 106.9 . . ?
C165 C163 C162 120.0(15) . . ?
C165 C163 H16H 107.3 . . ?
C165 C163 H16I 107.3 . . ?
C163 C165 H16J 108.1 . . ?
C163 C165 H16K 108.1 . . ?
C163 C165 C166 116.6(15) . . ?
H16J C165 H16K 107.3 . . ?
C166 C165 H16J 108.1 . . ?
C166 C165 H16K 108.1 . . ?
C165 C166 H16L 109.5 . . ?
C165 C166 H16M 109.5 . . ?
C165 C166 H16N 109.5 . . ?
H16L C166 H16M 109.5 . . ?
H16L C166 H16N 109.5 . . ?
H16M C166 H16N 109.5 . . ?
H16R C167 H16S 109.5 . . ?
H16R C167 H16T 109.5 . . ?
H16S C167 H16T 109.5 . . ?
C168 C167 H16R 109.5 . . ?
C168 C167 H16S 109.5 . . ?
C168 C167 H16T 109.5 . . ?
C168 O H 109.5 . . ?
H17U C170 H17V 109.5 . . ?
H17U C170 H17W 109.5 . . ?
H17V C170 H17W 109.5 . . ?
C168 C170 H17U 109.5 . . ?
C168 C170 H17V 109.5 . . ?
C168 C170 H17W 109.5 . . ?
H17A C174 H17B 107.2 . . ?
C173 C174 H17A 108.0 . . ?
C173 C174 H17B 108.0 . . ?
C173 C174 C175 117.2(14) . . ?
C175 C174 H17A 108.0 . . ?
C175 C174 H17B 108.0 . . ?
H17C C171 H17D 109.5 . . ?
H17C C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C172 C171 H17C 109.5 . . ?
C172 C171 H17D 109.5 . . ?
C172 C171 H17E 109.5 . . ?
C171 C172 H17F 107.4 . . ?
C171 C172 H17G 107.4 . . ?
C171 C172 C173 119.6(15) . . ?
H17F C172 H17G 107.0 . . ?
C173 C172 H17F 107.4 . . ?
C173 C172 H17G 107.4 . . ?
C167 C168 H168 106.9 . . ?
O C168 C167 108.0(14) . . ?
O C168 H168 106.9 . . ?
C170 C168 C167 120.3(13) . . ?
C170 C168 O 107.0(13) . . ?
C170 C168 H168 106.9 . . ?
H17H C176 H17I 109.5 . . ?
H17H C176 H17J 109.5 . . ?
H17I C176 H17J 109.5 . . ?
C175 C176 H17H 109.5 . . ?
C175 C176 H17I 109.5 . . ?
C175 C176 H17J 109.5 . . ?
C174 C173 C172 117.6(15) . . ?
C174 C173 H17K 107.9 . . ?
C174 C173 H17L 107.9 . . ?
C172 C173 H17K 107.9 . . ?
C172 C173 H17L 107.9 . . ?
H17K C173 H17L 107.2 . . ?
C174 C175 H17M 109.4 . . ?
C174 C175 H17N 109.4 . . ?
C176 C175 C174 111.0(14) . . ?
C176 C175 H17M 109.4 . . ?
C176 C175 H17N 109.4 . . ?
H17M C175 H17N 108.0 . . ?
H16O C169 H16P 109.5 . . ?
H16O C169 H16Q 109.5 . . ?
H16P C169 H16Q 109.5 . . ?
C177 C169 H16O 76.3 . . ?
C177 C169 H16P 159.2 . . ?
C177 C169 H16Q 86.2 . . ?
C169 C177 H17O 111.8 . . ?
C169 C177 H17P 111.8 . . ?
H17O C177 H17P 109.5 . . ?
C178 C177 C169 100(3) . . ?
C178 C177 H17O 111.8 . . ?
C178 C177 H17P 111.8 . . ?
C177 C178 H17Q 112.4 . . ?
C177 C178 H17R 112.4 . . ?
H17Q C178 H17R 110.0 . . ?
C179 C178 C177 97(3) . . ?
C179 C178 H17Q 112.4 . . ?
C179 C178 H17R 112.4 . . ?
C178 C179 H17S 108.2 . . ?
C178 C179 H17T 108.2 . . ?
C178 C179 C180 117(3) . . ?
H17S C179 H17T 107.3 . . ?
C180 C179 H17S 108.2 . . ?
C180 C179 H17T 108.2 . . ?
C179 C180 H18A 110.0 . . ?
C179 C180 H18B 110.0 . . ?
C179 C180 C181 109(3) . . ?
H18A C180 H18B 108.4 . . ?
C181 C180 H18A 110.0 . . ?
C181 C180 H18B 110.0 . . ?
C180 C181 H18C 106.8 . . ?
C180 C181 H18D 108.5 . . ?
C180 C181 H18E 113.0 . . ?
H18C C181 H18D 109.5 . . ?
H18C C181 H18E 109.5 . . ?
H18D C181 H18E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 Si1 C1 C164 82.3(5) . . . . ?
Rh1 Si1 C1 C6 -96.6(5) . . . . ?
Rh1 Si1 C7 C8 -160.1(4) . . . . ?
Rh1 Si1 C7 C12 25.5(4) . . . . ?
Rh1 Si1 C35 C36 -156.9(4) . . . . ?
Rh1 Si1 C35 C40 22.0(5) . . . . ?
Rh1 P2 C12 C7 -20.8(4) . . . . ?
Rh1 P2 C12 C11 161.0(4) . . . . ?
Rh1 P2 C13 C14 85.9(4) . . . . ?
Rh1 P2 C30 C29 -177.3(4) . . . . ?
Rh1 Si4 C2 C41 -159.7(4) . . . . ?
Rh1 Si4 C2 C45 25.5(4) . . . . ?
Rh1 Si4 C74 C75 82.9(5) . . . . ?
Rh1 Si4 C74 C79 -99.7(4) . . . . ?
Rh1 P5 C45 C2 -20.6(4) . . . . ?
Rh1 P5 C45 C44 162.4(4) . . . . ?
Rh1 P5 C46 C47 173.8(3) . . . . ?
Rh1 P5 C63 C62 98.7(4) . . . . ?
Rh2 P6 C85 C80 -23.2(5) . . . . ?
Rh2 P6 C85 C84 159.2(5) . . . . ?
Rh2 P6 C86 C87 -173.2(4) . . . . ?
Rh2 P6 C107 C98 82.2(4) . . . . ?
Rh2 P7 C120 C121 85.9(4) . . . . ?
Rh2 P7 C133 C124 -177.0(3) . . . . ?
Rh2 P7 C142 C143 156.0(5) . . . . ?
Rh2 P7 C142 C147 -32.5(5) . . . . ?
Rh2 Si3 C80 C81 -161.8(5) . . . . ?
Rh2 Si3 C80 C85 19.9(5) . . . . ?
Rh2 Si3 C114 C115 90.1(6) . . . . ?
Rh2 Si3 C114 C119 -87.4(5) . . . . ?
Rh2 Si2 C147 C142 15.1(5) . . . . ?
Rh2 Si2 C147 C146 -164.7(5) . . . . ?
Si1 C1 C164 C3 -177.8(4) . . . . ?
Si1 C1 C6 C5 178.4(5) . . . . ?
Si1 C7 C8 C9 -174.6(4) . . . . ?
Si1 C7 C12 P2 -3.0(5) . . . . ?
Si1 C7 C12 C11 175.3(4) . . . . ?
Si1 C35 C36 C37 177.1(5) . . . . ?
Si1 C35 C40 C39 -177.2(4) . . . . ?
P2 C13 C14 C15 73.0(6) . . . . ?
P2 C13 C14 C23 -108.8(6) . . . . ?
Si4 C2 C41 C42 -176.3(4) . . . . ?
Si4 C2 C45 P5 -3.1(5) . . . . ?
Si4 C2 C45 C44 174.0(4) . . . . ?
Si4 C68 C69 C70 -170.5(5) . . . . ?
Si4 C68 C73 C72 170.1(5) . . . . ?
Si4 C74 C75 C76 175.7(4) . . . . ?
Si4 C74 C79 C78 -175.8(4) . . . . ?
P5 C46 C47 C48 -100.5(5) . . . . ?
P5 C46 C47 C56 73.7(6) . . . . ?
P6 C86 C87 C88 75.6(6) . . . . ?
P6 C86 C87 C96 -102.6(5) . . . . ?
P7 C120 C121 C122 77.9(6) . . . . ?
P7 C120 C121 C141 -101.5(6) . . . . ?
P7 C142 C143 C144 170.0(5) . . . . ?
P7 C142 C147 Si2 10.7(6) . . . . ?
P7 C142 C147 C146 -169.5(5) . . . . ?
Si3 C80 C81 C82 179.9(5) . . . . ?
Si3 C80 C85 P6 1.9(6) . . . . ?
Si3 C80 C85 C84 179.6(4) . . . . ?
Si3 C108 C109 C110 -173.9(5) . . . . ?
Si3 C108 C113 C112 176.0(5) . . . . ?
Si3 C114 C115 C116 -177.5(5) . . . . ?
Si3 C114 C119 C118 176.4(5) . . . . ?
Si2 C148 C149 C150 -177.6(5) . . . . ?
Si2 C148 C153 C152 179.2(5) . . . . ?
Si2 C154 C155 C156 -179.1(4) . . . . ?
Si2 C154 C159 C158 179.2(5) . . . . ?
F1 C4 C5 C6 -179.9(5) . . . . ?
C2 Si4 C74 C75 -48.9(5) . . . . ?
C2 Si4 C74 C79 128.5(4) . . . . ?
C2 C41 C42 C43 3.1(8) . . . . ?
F3 C77 C78 C79 176.5(5) . . . . ?
F4 C117 C118 C119 -178.9(6) . . . . ?
F5 C151 C152 C153 179.4(6) . . . . ?
C1 Si1 C7 C8 -22.0(5) . . . . ?
C1 Si1 C7 C12 163.6(4) . . . . ?
C1 Si1 C35 C36 70.3(5) . . . . ?
C1 Si1 C35 C40 -110.8(5) . . . . ?
C1 C164 C3 C4 -1.0(8) . . . . ?
C164 C1 C6 C5 -0.6(8) . . . . ?
C164 C3 C4 F1 -179.6(5) . . . . ?
C164 C3 C4 C5 0.2(9) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
C4 C5 C6 C1 -0.1(9) . . . . ?
C6 C1 C164 C3 1.2(8) . . . . ?
C7 Si1 C1 C164 -46.9(5) . . . . ?
C7 Si1 C1 C6 134.1(5) . . . . ?
C7 Si1 C35 C36 -44.1(5) . . . . ?
C7 Si1 C35 C40 134.8(5) . . . . ?
C7 C8 C9 C10 -0.3(9) . . . . ?
C8 C7 C12 P2 -177.9(4) . . . . ?
C8 C7 C12 C11 0.4(7) . . . . ?
C8 C9 C10 C11 0.6(9) . . . . ?
C9 C10 C11 C12 -0.5(9) . . . . ?
C10 C11 C12 P2 178.1(4) . . . . ?
C10 C11 C12 C7 0.0(8) . . . . ?
C12 P2 C13 C14 -148.9(4) . . . . ?
C12 P2 C30 C29 62.4(5) . . . . ?
C12 C7 C8 C9 -0.2(8) . . . . ?
C13 P2 C12 C7 -152.0(4) . . . . ?
C13 P2 C12 C11 29.8(5) . . . . ?
C13 P2 C30 C29 -47.8(5) . . . . ?
C13 C14 C15 C16 -179.3(5) . . . . ?
C13 C14 C15 C24 1.2(8) . . . . ?
C13 C14 C23 C22 -178.6(6) . . . . ?
C14 C15 C16 C17 176.9(7) . . . . ?
C14 C15 C16 C21 -4.4(10) . . . . ?
C14 C15 C24 C25 116.4(6) . . . . ?
C14 C15 C24 C29 -61.7(8) . . . . ?
C15 C14 C23 C22 -0.5(10) . . . . ?
C15 C16 C17 C18 175.9(8) . . . . ?
C15 C16 C21 C20 -176.9(8) . . . . ?
C15 C16 C21 C22 4.1(11) . . . . ?
C15 C24 C25 C26 177.4(5) . . . . ?
C15 C24 C25 C34 -4.5(8) . . . . ?
C15 C24 C29 C28 -178.7(5) . . . . ?
C15 C24 C29 C30 3.1(8) . . . . ?
C16 C15 C24 C25 -63.1(8) . . . . ?
C16 C15 C24 C29 118.8(6) . . . . ?
C16 C17 C18 C19 1.6(15) . . . . ?
C16 C21 C22 C23 -2.2(12) . . . . ?
C17 C16 C21 C20 1.8(12) . . . . ?
C17 C16 C21 C22 -177.2(7) . . . . ?
C17 C18 C19 C20 0.6(18) . . . . ?
C18 C19 C20 C21 -1.6(19) . . . . ?
C19 C20 C21 C16 0.3(16) . . . . ?
C19 C20 C21 C22 179.2(11) . . . . ?
C20 C21 C22 C23 179.0(9) . . . . ?
C21 C16 C17 C18 -2.7(12) . . . . ?
C21 C22 C23 C14 0.3(12) . . . . ?
C23 C14 C15 C16 2.6(9) . . . . ?
C23 C14 C15 C24 -176.9(5) . . . . ?
C24 C15 C16 C17 -3.5(10) . . . . ?
C24 C15 C16 C21 175.1(6) . . . . ?
C24 C25 C26 C27 3.0(8) . . . . ?
C24 C25 C26 C31 -179.1(5) . . . . ?
C24 C25 C34 C33 -179.8(5) . . . . ?
C24 C29 C30 P2 76.4(6) . . . . ?
C25 C24 C29 C28 3.1(8) . . . . ?
C25 C24 C29 C30 -175.0(5) . . . . ?
C25 C26 C27 C28 -0.2(8) . . . . ?
C25 C26 C31 C32 -1.4(8) . . . . ?
C26 C25 C34 C33 -1.6(8) . . . . ?
C26 C27 C28 C29 -1.2(9) . . . . ?
C26 C31 C32 C33 -1.2(9) . . . . ?
C27 C26 C31 C32 176.5(6) . . . . ?
C27 C28 C29 C24 -0.3(9) . . . . ?
C27 C28 C29 C30 177.9(5) . . . . ?
C28 C29 C30 P2 -101.8(5) . . . . ?
C29 C24 C25 C26 -4.5(8) . . . . ?
C29 C24 C25 C34 173.6(5) . . . . ?
C30 P2 C12 C7 101.5(4) . . . . ?
C30 P2 C12 C11 -76.7(5) . . . . ?
C30 P2 C13 C14 -39.1(5) . . . . ?
C31 C26 C27 C28 -178.1(5) . . . . ?
C31 C32 C33 C34 2.4(9) . . . . ?
C32 C33 C34 C25 -0.9(9) . . . . ?
C34 C25 C26 C27 -175.2(5) . . . . ?
C34 C25 C26 C31 2.8(8) . . . . ?
C35 Si1 C1 C164 -156.7(5) . . . . ?
C35 Si1 C1 C6 24.4(5) . . . . ?
C35 Si1 C7 C8 88.1(5) . . . . ?
C35 Si1 C7 C12 -86.4(4) . . . . ?
C35 C36 C37 C38 0.7(10) . . . . ?
C36 C35 C40 C39 1.7(8) . . . . ?
C36 C37 C38 C39 1.0(9) . . . . ?
C37 C38 C39 C40 -1.2(9) . . . . ?
C38 C39 C40 C35 -0.2(8) . . . . ?
C40 C35 C36 C37 -2.0(9) . . . . ?
C41 C2 C45 P5 -178.3(4) . . . . ?
C41 C2 C45 C44 -1.2(7) . . . . ?
C41 C42 C43 C44 -1.6(8) . . . . ?
C42 C43 C44 C45 -1.3(8) . . . . ?
C43 C44 C45 P5 179.5(4) . . . . ?
C43 C44 C45 C2 2.7(8) . . . . ?
C45 P5 C46 C47 53.0(4) . . . . ?
C45 P5 C63 C62 -137.3(4) . . . . ?
C45 C2 C41 C42 -1.7(8) . . . . ?
C46 P5 C45 C2 104.1(4) . . . . ?
C46 P5 C45 C44 -72.9(5) . . . . ?
C46 P5 C63 C62 -29.9(4) . . . . ?
C46 C47 C48 C49 172.0(5) . . . . ?
C46 C47 C56 C55 -169.9(5) . . . . ?
C46 C47 C56 C57 11.0(8) . . . . ?
C47 C48 C49 C50 -1.1(8) . . . . ?
C47 C56 C57 C58 112.4(6) . . . . ?
C47 C56 C57 C62 -62.0(7) . . . . ?
C48 C47 C56 C55 4.2(8) . . . . ?
C48 C47 C56 C57 -174.9(5) . . . . ?
C48 C49 C50 C51 -177.4(5) . . . . ?
C48 C49 C50 C55 2.3(8) . . . . ?
C49 C50 C51 C52 179.5(6) . . . . ?
C49 C50 C55 C54 -179.4(5) . . . . ?
C49 C50 C55 C56 -0.3(8) . . . . ?
C50 C51 C52 C53 0.4(9) . . . . ?
C50 C55 C56 C47 -2.9(8) . . . . ?
C50 C55 C56 C57 176.2(5) . . . . ?
C51 C50 C55 C54 0.4(8) . . . . ?
C51 C50 C55 C56 179.4(5) . . . . ?
C51 C52 C53 C54 -0.8(10) . . . . ?
C52 C53 C54 C55 1.0(9) . . . . ?
C53 C54 C55 C50 -0.8(8) . . . . ?
C53 C54 C55 C56 -179.8(6) . . . . ?
C54 C55 C56 C47 176.1(5) . . . . ?
C54 C55 C56 C57 -4.8(8) . . . . ?
C55 C50 C51 C52 -0.2(9) . . . . ?
C55 C56 C57 C58 -66.7(7) . . . . ?
C55 C56 C57 C62 118.8(6) . . . . ?
C56 C47 C48 C49 -2.3(8) . . . . ?
C56 C57 C58 C59 -174.2(5) . . . . ?
C56 C57 C58 C67 2.7(8) . . . . ?
C56 C57 C62 C61 172.7(5) . . . . ?
C56 C57 C62 C63 -6.9(8) . . . . ?
C57 C58 C59 C60 1.5(8) . . . . ?
C57 C58 C59 C64 -179.9(5) . . . . ?
C57 C58 C67 C66 -179.5(5) . . . . ?
C57 C62 C63 P5 74.1(6) . . . . ?
C58 C57 C62 C61 -1.7(8) . . . . ?
C58 C57 C62 C63 178.7(5) . . . . ?
C58 C59 C60 C61 -1.7(9) . . . . ?
C58 C59 C64 C65 -1.7(9) . . . . ?
C59 C58 C67 C66 -2.5(8) . . . . ?
C59 C60 C61 C62 0.2(9) . . . . ?
C59 C64 C65 C66 -0.4(10) . . . . ?
C60 C59 C64 C65 176.9(6) . . . . ?
C60 C61 C62 C57 1.5(9) . . . . ?
C60 C61 C62 C63 -178.8(5) . . . . ?
C61 C62 C63 P5 -105.5(5) . . . . ?
C62 C57 C58 C59 0.2(8) . . . . ?
C62 C57 C58 C67 177.1(5) . . . . ?
C63 P5 C45 C2 -149.9(4) . . . . ?
C63 P5 C45 C44 33.2(5) . . . . ?
C63 P5 C46 C47 -56.0(4) . . . . ?
C64 C59 C60 C61 179.7(6) . . . . ?
C64 C65 C66 C67 1.1(9) . . . . ?
C65 C66 C67 C58 0.5(9) . . . . ?
C67 C58 C59 C60 -175.5(5) . . . . ?
C67 C58 C59 C64 3.1(8) . . . . ?
C68 Si4 C2 C41 94.7(5) . . . . ?
C68 Si4 C2 C45 -80.1(4) . . . . ?
C68 Si4 C74 C75 -158.7(4) . . . . ?
C68 Si4 C74 C79 18.7(5) . . . . ?
C68 C69 C70 C71 0.3(10) . . . . ?
C69 C68 C73 C72 -2.4(9) . . . . ?
C69 C70 C71 C72 -1.9(11) . . . . ?
C70 C71 C72 C73 1.3(11) . . . . ?
C71 C72 C73 C68 1.0(10) . . . . ?
C73 C68 C69 C70 1.8(8) . . . . ?
C74 Si4 C2 C41 -18.1(5) . . . . ?
C74 Si4 C2 C45 167.2(4) . . . . ?
C74 C75 C76 C77 0.0(8) . . . . ?
C75 C74 C79 C78 1.8(8) . . . . ?
C75 C76 C77 F3 -176.5(5) . . . . ?
C75 C76 C77 C78 2.1(9) . . . . ?
C76 C77 C78 C79 -2.1(8) . . . . ?
C77 C78 C79 C74 0.1(8) . . . . ?
C79 C74 C75 C76 -1.8(8) . . . . ?
C80 Si3 C114 C115 -37.8(6) . . . . ?
C80 Si3 C114 C119 144.7(5) . . . . ?
C80 C81 C82 C83 0.1(10) . . . . ?
C81 C80 C85 P6 -176.6(5) . . . . ?
C81 C80 C85 C84 1.1(9) . . . . ?
C81 C82 C83 C84 2.1(10) . . . . ?
C82 C83 C84 C85 -2.7(10) . . . . ?
C83 C84 C85 P6 178.5(5) . . . . ?
C83 C84 C85 C80 1.0(9) . . . . ?
C85 P6 C86 C87 66.3(5) . . . . ?
C85 P6 C107 C98 -152.1(4) . . . . ?
C85 C80 C81 C82 -1.7(9) . . . . ?
C86 P6 C85 C80 99.3(5) . . . . ?
C86 P6 C85 C84 -78.3(6) . . . . ?
C86 P6 C107 C98 -42.4(5) . . . . ?
C86 C87 C88 C89 -175.9(5) . . . . ?
C86 C87 C88 C97 1.7(8) . . . . ?
C86 C87 C96 C95 178.8(5) . . . . ?
C87 C88 C89 C90 -3.7(8) . . . . ?
C87 C88 C89 C94 174.8(5) . . . . ?
C87 C88 C97 C98 -61.2(7) . . . . ?
C87 C88 C97 C106 119.7(6) . . . . ?
C88 C87 C96 C95 0.5(9) . . . . ?
C88 C89 C90 C91 179.1(5) . . . . ?
C88 C89 C90 C95 2.2(8) . . . . ?
C88 C89 C94 C93 -178.8(5) . . . . ?
C88 C97 C98 C99 -176.8(5) . . . . ?
C88 C97 C98 C107 2.2(8) . . . . ?
C88 C97 C106 C101 175.2(5) . . . . ?
C88 C97 C106 C105 -2.6(8) . . . . ?
C89 C88 C97 C98 116.3(6) . . . . ?
C89 C88 C97 C106 -62.7(7) . . . . ?
C89 C90 C91 C92 0.0(9) . . . . ?
C89 C90 C95 C96 0.6(8) . . . . ?
C90 C89 C94 C93 -0.3(8) . . . . ?
C90 C91 C92 C93 -0.9(10) . . . . ?
C90 C95 C96 C87 -2.0(9) . . . . ?
C91 C90 C95 C96 -176.2(6) . . . . ?
C91 C92 C93 C94 1.2(10) . . . . ?
C92 C93 C94 C89 -0.6(9) . . . . ?
C94 C89 C90 C91 0.6(8) . . . . ?
C94 C89 C90 C95 -176.3(5) . . . . ?
C95 C90 C91 C92 176.8(6) . . . . ?
C96 C87 C88 C89 2.3(8) . . . . ?
C96 C87 C88 C97 179.9(5) . . . . ?
C97 C88 C89 C90 178.8(5) . . . . ?
C97 C88 C89 C94 -2.8(8) . . . . ?
C97 C98 C99 C100 0.6(9) . . . . ?
C97 C98 C107 P6 74.5(6) . . . . ?
C98 C97 C106 C101 -3.8(8) . . . . ?
C98 C97 C106 C105 178.3(6) . . . . ?
C98 C99 C100 C101 -2.0(9) . . . . ?
C99 C98 C107 P6 -106.5(5) . . . . ?
C99 C100 C101 C102 177.8(6) . . . . ?
C99 C100 C101 C106 0.3(9) . . . . ?
C100 C101 C102 C103 -178.6(7) . . . . ?
C100 C101 C106 C97 2.5(8) . . . . ?
C100 C101 C106 C105 -179.5(5) . . . . ?
C101 C102 C103 C104 -1.2(11) . . . . ?
C102 C101 C106 C97 -175.1(6) . . . . ?
C102 C101 C106 C105 2.9(9) . . . . ?
C102 C103 C104 C105 1.8(12) . . . . ?
C103 C104 C105 C106 0.1(11) . . . . ?
C104 C105 C106 C97 175.5(6) . . . . ?
C104 C105 C106 C101 -2.4(9) . . . . ?
C106 C97 C98 C99 2.3(8) . . . . ?
C106 C97 C98 C107 -178.7(5) . . . . ?
C106 C101 C102 C103 -1.1(10) . . . . ?
C107 P6 C85 C80 -154.0(4) . . . . ?
C107 P6 C85 C84 28.4(6) . . . . ?
C107 P6 C86 C87 -44.8(5) . . . . ?
C107 C98 C99 C100 -178.4(5) . . . . ?
C108 Si3 C80 C81 86.4(6) . . . . ?
C108 Si3 C80 C85 -91.9(5) . . . . ?
C108 Si3 C114 C115 -149.9(5) . . . . ?
C108 Si3 C114 C119 32.6(6) . . . . ?
C108 C109 C110 C111 -2.0(11) . . . . ?
C109 C108 C113 C112 -0.2(9) . . . . ?
C109 C110 C111 C112 0.4(12) . . . . ?
C110 C111 C112 C113 1.3(12) . . . . ?
C111 C112 C113 C108 -1.4(11) . . . . ?
C113 C108 C109 C110 1.8(9) . . . . ?
C114 Si3 C80 C81 -25.2(6) . . . . ?
C114 Si3 C80 C85 156.4(4) . . . . ?
C114 C115 C116 C117 1.6(11) . . . . ?
C115 C114 C119 C118 -1.3(10) . . . . ?
C115 C116 C117 F4 177.8(6) . . . . ?
C115 C116 C117 C118 -2.3(11) . . . . ?
C116 C117 C118 C119 1.1(11) . . . . ?
C117 C118 C119 C114 0.7(10) . . . . ?
C119 C114 C115 C116 0.1(10) . . . . ?
C120 P7 C133 C124 -46.5(4) . . . . ?
C120 P7 C142 C143 22.3(6) . . . . ?
C120 P7 C142 C147 -166.2(4) . . . . ?
C120 C121 C122 C123 -0.3(8) . . . . ?
C120 C121 C122 C134 -178.1(5) . . . . ?
C120 C121 C141 C140 -178.4(6) . . . . ?
C121 C122 C123 C124 -60.2(7) . . . . ?
C121 C122 C123 C132 116.1(6) . . . . ?
C121 C122 C134 C135 173.9(5) . . . . ?
C121 C122 C134 C139 -4.2(8) . . . . ?
C122 C121 C141 C140 2.2(10) . . . . ?
C122 C123 C124 C125 174.2(5) . . . . ?
C122 C123 C124 C133 -0.6(8) . . . . ?
C122 C123 C132 C127 -174.3(5) . . . . ?
C122 C123 C132 C131 6.9(9) . . . . ?
C122 C134 C135 C136 179.0(5) . . . . ?
C122 C134 C139 C138 -176.9(5) . . . . ?
C122 C134 C139 C140 3.7(9) . . . . ?
C123 C122 C134 C135 -3.9(8) . . . . ?
C123 C122 C134 C139 178.1(5) . . . . ?
C123 C124 C125 C126 0.8(9) . . . . ?
C123 C124 C133 P7 80.7(6) . . . . ?
C124 C123 C132 C127 1.9(8) . . . . ?
C124 C123 C132 C131 -176.9(5) . . . . ?
C124 C125 C126 C127 0.7(9) . . . . ?
C125 C124 C133 P7 -94.1(5) . . . . ?
C125 C126 C127 C128 178.3(6) . . . . ?
C125 C126 C127 C132 -0.9(8) . . . . ?
C126 C127 C128 C129 -177.2(6) . . . . ?
C126 C127 C132 C123 -0.4(8) . . . . ?
C126 C127 C132 C131 178.4(5) . . . . ?
C127 C128 C129 C130 -1.0(9) . . . . ?
C128 C127 C132 C123 -179.5(5) . . . . ?
C128 C127 C132 C131 -0.8(8) . . . . ?
C128 C129 C130 C131 -1.3(10) . . . . ?
C129 C130 C131 C132 2.5(9) . . . . ?
C130 C131 C132 C123 177.3(6) . . . . ?
C130 C131 C132 C127 -1.4(9) . . . . ?
C132 C123 C124 C125 -2.1(8) . . . . ?
C132 C123 C124 C133 -177.0(5) . . . . ?
C132 C127 C128 C129 2.0(9) . . . . ?
C133 P7 C120 C121 -42.9(5) . . . . ?
C133 P7 C142 C143 -80.9(6) . . . . ?
C133 P7 C142 C147 90.7(4) . . . . ?
C133 C124 C125 C126 175.7(5) . . . . ?
C134 C122 C123 C124 117.6(6) . . . . ?
C134 C122 C123 C132 -66.1(8) . . . . ?
C134 C135 C136 C137 -0.8(9) . . . . ?
C134 C139 C140 C141 -0.4(10) . . . . ?
C135 C134 C139 C138 5.0(8) . . . . ?
C135 C134 C139 C140 -174.4(6) . . . . ?
C135 C136 C137 C138 2.5(10) . . . . ?
C136 C137 C138 C139 -0.4(11) . . . . ?
C137 C138 C139 C134 -3.4(10) . . . . ?
C137 C138 C139 C140 176.0(7) . . . . ?
C138 C139 C140 C141 -179.7(6) . . . . ?
C139 C134 C135 C136 -3.0(8) . . . . ?
C139 C140 C141 C121 -2.6(10) . . . . ?
C141 C121 C122 C123 179.1(5) . . . . ?
C141 C121 C122 C134 1.3(8) . . . . ?
C142 P7 C120 C121 -145.9(4) . . . . ?
C142 P7 C133 C124 65.4(4) . . . . ?
C142 C143 C144 C145 -1.8(10) . . . . ?
C143 C142 C147 Si2 -177.2(5) . . . . ?
C143 C142 C147 C146 2.6(9) . . . . ?
C143 C144 C145 C146 2.5(10) . . . . ?
C144 C145 C146 C147 -0.6(10) . . . . ?
C145 C146 C147 Si2 177.9(5) . . . . ?
C145 C146 C147 C142 -1.9(9) . . . . ?
C147 C142 C143 C144 -0.9(9) . . . . ?
C148 Si2 C147 C142 153.9(4) . . . . ?
C148 Si2 C147 C146 -25.9(6) . . . . ?
C148 C149 C150 C151 -2.1(10) . . . . ?
C149 C148 C153 C152 0.4(9) . . . . ?
C149 C150 C151 F5 -178.0(6) . . . . ?
C149 C150 C151 C152 1.7(10) . . . . ?
C150 C151 C152 C153 -0.2(10) . . . . ?
C151 C152 C153 C148 -0.9(9) . . . . ?
C153 C148 C149 C150 1.1(9) . . . . ?
C154 Si2 C147 C142 -94.4(5) . . . . ?
C154 Si2 C147 C146 85.8(6) . . . . ?
C154 C155 C156 C157 -0.1(9) . . . . ?
C155 C154 C159 C158 0.2(9) . . . . ?
C155 C156 C157 C158 0.3(9) . . . . ?
C156 C157 C158 C159 -0.2(10) . . . . ?
C157 C158 C159 C154 -0.1(10) . . . . ?
C159 C154 C155 C156 -0.1(8) . . . . ?
C162 C163 C165 C166 179.2(13) . . . . ?
C161 C162 C163 C165 -176.0(13) . . . . ?
C163 C162 C161 C160 177.8(12) . . . . ?
C171 C172 C173 C174 -76(2) . . . . ?
C173 C174 C175 C176 173.8(15) . . . . ?
C175 C174 C173 C172 -172.6(15) . . . . ?
C169 C177 C178 C179 -50(5) . . . . ?
C177 C178 C179 C180 -99(6) . . . . ?
C178 C179 C180 C181 9(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.034 -0.164 -0.152 287.4 46.4 '1 C6H14'
2 -0.034 0.336 0.152 287.4 47.3 '1 C6H14'
3 0.219 0.175 0.655 12.9 0.0 ?
4 0.222 0.336 0.675 8.2 0.0 ?
5 0.300 0.119 0.453 17.0 0.0 ?
6 0.347 0.762 0.214 63.6 0.0 ?
7 0.408 0.964 0.129 31.5 0.0 ?
8 0.592 0.464 0.871 31.5 0.0 ?
9 0.653 0.262 0.786 63.6 0.0 ?
10 0.700 0.619 0.547 17.0 0.0 ?
11 0.781 0.675 0.345 12.9 0.0 ?
12 0.778 0.836 0.325 8.2 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_cxy3520_0m
_database_code_depnum_ccdc_archive 'CCDC 2220118'
loop_
_audit_author_name
_audit_author_address
'Xingfa Tan'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H39 O P Si2'
_chemical_formula_sum            'C43 H39 O P Si2'
_chemical_formula_weight         658.89
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   18.5232(6)
_cell_length_b                   8.0913(3)
_cell_length_c                   23.4502(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.7850(10)
_cell_angle_gamma                90
_cell_volume                     3507.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.45
_cell_measurement_theta_min      4.79
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1123 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.7460.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26040
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.482
_diffrn_reflns_theta_min         1.888
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.11
_diffrn_source_power             0.05550000000000001
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6380
_reflns_number_total             6446
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.017(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6446
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.030
_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)+(0.0710P)²+1.4264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 Si2(H2), Si3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4), C5(H5), C11(H11), C12(H12), C15(H15), C16(H16),
 C19(H19), C20(H20), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_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
P1 P 0.65493(3) 0.43923(7) 0.74507(3) 0.01853(16) Uani 1 1 d . . . . .
Si2 Si 0.77173(3) 0.33514(8) 0.85377(3) 0.01486(16) Uani 1 1 d . . . . .
H2 H 0.704022 0.422998 0.864939 0.018 Uiso 1 1 calc R U . . .
Si3 Si 0.65037(4) 0.03610(8) 0.89224(3) 0.02160(17) Uani 1 1 d . . . . .
H3 H 0.632852 0.185222 0.857489 0.026 Uiso 1 1 calc R U . . .
O1 O 1.00275(11) 0.8462(3) 0.81955(8) 0.0282(4) Uani 1 1 d . . . . .
C1 C 0.51973(16) 1.1457(4) 0.57521(12) 0.0266(6) Uani 1 1 d . . . . .
H1 H 0.502988 1.251326 0.562581 0.032 Uiso 1 1 calc R U . . .
C2 C 0.48317(14) 1.0598(4) 0.61427(11) 0.0247(6) Uani 1 1 d . . . . .
H2A H 0.441205 1.107205 0.628803 0.030 Uiso 1 1 calc R U . . .
C3 C 0.50639(13) 0.9015(3) 0.63362(11) 0.0205(5) Uani 1 1 d . . . . .
C4 C 0.46988(14) 0.8126(4) 0.67452(11) 0.0239(6) Uani 1 1 d . . . . .
H4 H 0.428182 0.859367 0.689700 0.029 Uiso 1 1 calc R U . . .
C5 C 0.49336(14) 0.6602(4) 0.69282(11) 0.0222(5) Uani 1 1 d . . . . .
H5 H 0.468667 0.604068 0.721324 0.027 Uiso 1 1 calc R U . . .
C6 C 0.55416(13) 0.5848(3) 0.66975(10) 0.0177(5) Uani 1 1 d . . . . .
C7 C 0.57848(13) 0.4155(3) 0.69017(10) 0.0191(5) Uani 1 1 d . . . . .
H7A H 0.594152 0.349620 0.657632 0.023 Uiso 1 1 calc R U . . .
H7B H 0.537892 0.356942 0.706775 0.023 Uiso 1 1 calc R U . . .
C8 C 0.70625(14) 0.2455(3) 0.74028(10) 0.0169(5) Uani 1 1 d . . . . .
C9 C 0.75792(14) 0.2108(3) 0.78580(10) 0.0165(5) Uani 1 1 d . . . . .
C10 C 0.84605(13) 0.4882(3) 0.84641(10) 0.0174(5) Uani 1 1 d . . . . .
C11 C 0.89890(15) 0.4693(3) 0.80654(11) 0.0236(6) Uani 1 1 d . . . . .
H11 H 0.899231 0.371298 0.784252 0.028 Uiso 1 1 calc R U . . .
C12 C 0.95018(16) 0.5891(4) 0.79895(12) 0.0262(6) Uani 1 1 d . . . . .
H12 H 0.984952 0.573237 0.771435 0.031 Uiso 1 1 calc R U . . .
C13 C 0.95133(14) 0.7331(3) 0.83137(11) 0.0201(5) Uani 1 1 d . . . . .
C14 C 1.01518(17) 0.9800(4) 0.85841(14) 0.0322(7) Uani 1 1 d . . . . .
H14A H 0.973036 1.053503 0.856224 0.048 Uiso 1 1 calc R U . . .
H14B H 1.058051 1.041775 0.848369 0.048 Uiso 1 1 calc R U . . .
H14C H 1.023012 0.936857 0.897376 0.048 Uiso 1 1 calc R U . . .
C15 C 0.64576(15) 0.4140(4) 0.43220(12) 0.0254(6) Uani 1 1 d . . . . .
H15 H 0.643245 0.374435 0.393980 0.031 Uiso 1 1 calc R U . . .
C16 C 0.70219(14) 0.3692(3) 0.46937(13) 0.0252(6) Uani 1 1 d . . . . .
H16 H 0.738412 0.297479 0.456661 0.030 Uiso 1 1 calc R U . . .
C17 C 0.70796(13) 0.4275(3) 0.52658(12) 0.0207(5) Uani 1 1 d . . . . .
C18 C 0.65172(13) 0.5299(3) 0.54611(11) 0.0168(5) Uani 1 1 d . . . . .
C19 C 0.59378(13) 0.5729(3) 0.50619(10) 0.0176(5) Uani 1 1 d . . . . .
H19 H 0.555847 0.640803 0.518309 0.021 Uiso 1 1 calc R U . . .
C20 C 0.59109(14) 0.5193(4) 0.45069(11) 0.0225(5) Uani 1 1 d . . . . .
H20 H 0.552446 0.552864 0.424611 0.027 Uiso 1 1 calc R U . . .
C21 C 0.65441(13) 0.5816(3) 0.60484(11) 0.0163(5) Uani 1 1 d . . . . .
C22 C 0.59138(13) 0.6675(3) 0.62877(10) 0.0161(5) Uani 1 1 d . . . . .
C23 C 0.56899(12) 0.8298(3) 0.61091(10) 0.0168(5) Uani 1 1 d . . . . .
C24 C 0.58256(15) 1.0771(3) 0.55359(12) 0.0227(5) Uani 1 1 d . . . . .
H24 H 0.608495 1.137707 0.526911 0.027 Uiso 1 1 calc R U . . .
C25 C 0.60626(13) 0.9233(3) 0.57095(11) 0.0195(5) Uani 1 1 d . . . . .
H25 H 0.648462 0.878648 0.555916 0.023 Uiso 1 1 calc R U . . .
C26 C 0.71408(14) 0.5776(3) 0.70388(11) 0.0220(5) Uani 1 1 d . . . . .
H26A H 0.698043 0.693409 0.708148 0.026 Uiso 1 1 calc R U . . .
H26B H 0.764444 0.569465 0.720601 0.026 Uiso 1 1 calc R U . . .
C27 C 0.71300(14) 0.5365(3) 0.64131(11) 0.0195(5) Uani 1 1 d . . . . .
C28 C 0.76950(13) 0.4395(4) 0.62044(13) 0.0244(6) Uani 1 1 d . . . . .
H28 H 0.810105 0.411871 0.645486 0.029 Uiso 1 1 calc R U . . .
C29 C 0.76681(14) 0.3852(3) 0.56529(13) 0.0259(6) Uani 1 1 d . . . . .
H29 H 0.804822 0.318296 0.552770 0.031 Uiso 1 1 calc R U . . .
C30 C 0.69988(15) 0.1381(3) 0.69344(11) 0.0212(5) Uani 1 1 d . . . . .
H30 H 0.663647 0.157855 0.663641 0.025 Uiso 1 1 calc R U . . .
C31 C 0.74568(15) 0.0030(3) 0.68979(11) 0.0223(5) Uani 1 1 d . . . . .
H31 H 0.740896 -0.068071 0.657531 0.027 Uiso 1 1 calc R U . . .
C32 C 0.79828(15) -0.0278(3) 0.73319(12) 0.0225(5) Uani 1 1 d . . . . .
H32 H 0.830572 -0.118257 0.730411 0.027 Uiso 1 1 calc R U . . .
C33 C 0.80344(14) 0.0746(3) 0.78083(11) 0.0208(5) Uani 1 1 d . . . . .
H33 H 0.838913 0.051305 0.810880 0.025 Uiso 1 1 calc R U . . .
C34 C 0.79457(13) 0.1825(3) 0.91293(10) 0.0170(5) Uani 1 1 d . . . . .
C35 C 0.86287(14) 0.1885(3) 0.94235(10) 0.0182(5) Uani 1 1 d . . . . .
H35 H 0.897182 0.267873 0.931483 0.022 Uiso 1 1 calc R U . . .
C36 C 0.88152(14) 0.0802(4) 0.98736(11) 0.0227(5) Uani 1 1 d . . . . .
H36 H 0.928002 0.086318 1.006953 0.027 Uiso 1 1 calc R U . . .
C37 C 0.83183(16) -0.0358(4) 1.00315(11) 0.0247(6) Uani 1 1 d . . . . .
H37 H 0.844072 -0.109717 1.033739 0.030 Uiso 1 1 calc R U . . .
C38 C 0.76404(15) -0.0442(4) 0.97433(11) 0.0229(5) Uani 1 1 d . . . . .
H38 H 0.730500 -0.124784 0.985586 0.028 Uiso 1 1 calc R U . . .
C39 C 0.74358(14) 0.0631(3) 0.92894(10) 0.0187(5) Uani 1 1 d . . . . .
C40 C 0.58134(16) 0.0139(5) 0.94621(14) 0.0363(7) Uani 1 1 d . . . . .
H40A H 0.533077 0.005745 0.926631 0.054 Uiso 1 1 calc R U . . .
H40B H 0.583304 0.110564 0.971463 0.054 Uiso 1 1 calc R U . . .
H40C H 0.591399 -0.086164 0.968895 0.054 Uiso 1 1 calc R U . . .
C41 C 0.64886(18) -0.1466(5) 0.84377(17) 0.0433(8) Uani 1 1 d . . . . .
H41A H 0.660792 -0.246353 0.866125 0.065 Uiso 1 1 calc R U . . .
H41B H 0.684473 -0.131131 0.815127 0.065 Uiso 1 1 calc R U . . .
H41C H 0.600515 -0.158254 0.824561 0.065 Uiso 1 1 calc R U . . .
C42 C 0.90084(14) 0.7546(3) 0.87236(11) 0.0204(5) Uani 1 1 d . . . . .
H42 H 0.901885 0.851085 0.895500 0.025 Uiso 1 1 calc R U . . .
C43 C 0.84900(14) 0.6331(3) 0.87887(11) 0.0198(5) Uani 1 1 d . . . . .
H43 H 0.814292 0.649163 0.906425 0.024 Uiso 1 1 calc R 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
P1 C7 1.860(2) . ?
P1 C8 1.841(3) . ?
P1 C26 1.878(3) . ?
Si2 H2 1.4800 . ?
Si2 C9 1.888(3) . ?
Si2 C10 1.868(3) . ?
Si2 C34 1.885(3) . ?
Si3 H3 1.4800 . ?
Si3 C39 1.890(3) . ?
Si3 C40 1.866(3) . ?
Si3 C41 1.864(4) . ?
O1 C13 1.362(3) . ?
O1 C14 1.424(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.365(4) . ?
C1 C24 1.413(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.416(4) . ?
C3 C4 1.407(4) . ?
C3 C23 1.431(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.419(4) . ?
C6 C7 1.510(4) . ?
C6 C22 1.391(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.414(4) . ?
C8 C30 1.399(4) . ?
C9 C33 1.398(4) . ?
C10 C11 1.406(4) . ?
C10 C43 1.397(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(4) . ?
C13 C42 1.396(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.365(4) . ?
C15 C20 1.413(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.420(4) . ?
C17 C18 1.430(3) . ?
C17 C29 1.414(4) . ?
C18 C19 1.420(3) . ?
C18 C21 1.437(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.499(3) . ?
C21 C27 1.386(4) . ?
C22 C23 1.431(4) . ?
C23 C25 1.419(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(4) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.503(4) . ?
C27 C28 1.421(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.364(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.389(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.401(4) . ?
C34 C39 1.419(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.406(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.390(4) . ?
C43 H43 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
C7 P1 C26 98.57(11) . . ?
C8 P1 C7 104.04(12) . . ?
C8 P1 C26 98.93(12) . . ?
C9 Si2 H2 109.6 . . ?
C10 Si2 H2 109.6 . . ?
C10 Si2 C9 109.57(11) . . ?
C10 Si2 C34 111.81(11) . . ?
C34 Si2 H2 109.6 . . ?
C34 Si2 C9 106.47(11) . . ?
C39 Si3 H3 108.5 . . ?
C40 Si3 H3 108.5 . . ?
C40 Si3 C39 110.39(13) . . ?
C41 Si3 H3 108.5 . . ?
C41 Si3 C39 110.24(14) . . ?
C41 Si3 C40 110.74(17) . . ?
C13 O1 C14 117.8(2) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C24 119.8(3) . . ?
C24 C1 H1 120.1 . . ?
C1 C2 H2A 119.3 . . ?
C1 C2 C3 121.5(2) . . ?
C3 C2 H2A 119.3 . . ?
C2 C3 C23 119.0(3) . . ?
C4 C3 C2 122.1(2) . . ?
C4 C3 C23 118.9(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 119.8(2) . . ?
C22 C6 C5 119.9(2) . . ?
C22 C6 C7 120.3(2) . . ?
P1 C7 H7A 109.9 . . ?
P1 C7 H7B 109.9 . . ?
C6 C7 P1 108.89(17) . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 P1 116.72(18) . . ?
C30 C8 P1 124.04(19) . . ?
C30 C8 C9 119.1(2) . . ?
C8 C9 Si2 125.37(19) . . ?
C33 C9 Si2 116.22(18) . . ?
C33 C9 C8 118.4(2) . . ?
C11 C10 Si2 122.6(2) . . ?
C43 C10 Si2 120.57(19) . . ?
C43 C10 C11 116.7(2) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
O1 C13 C12 115.9(2) . . ?
O1 C13 C42 124.5(2) . . ?
C12 C13 C42 119.6(2) . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C20 119.9(2) . . ?
C20 C15 H15 120.1 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.5(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 119.0(2) . . ?
C29 C17 C16 122.2(2) . . ?
C29 C17 C18 118.8(2) . . ?
C17 C18 C21 119.7(2) . . ?
C19 C18 C17 117.8(2) . . ?
C19 C18 C21 122.5(2) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(2) . . ?
C20 C19 H19 119.1 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C18 C21 C22 121.0(2) . . ?
C27 C21 C18 119.4(2) . . ?
C27 C21 C22 119.3(2) . . ?
C6 C22 C21 118.0(2) . . ?
C6 C22 C23 119.8(2) . . ?
C23 C22 C21 122.2(2) . . ?
C3 C23 C22 119.3(2) . . ?
C25 C23 C3 118.1(2) . . ?
C25 C23 C22 122.6(2) . . ?
C1 C24 H24 119.8 . . ?
C25 C24 C1 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C25 H25 119.3 . . ?
C24 C25 C23 121.3(2) . . ?
C24 C25 H25 119.3 . . ?
P1 C26 H26A 108.9 . . ?
P1 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 P1 113.54(18) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C21 C27 C26 120.2(2) . . ?
C21 C27 C28 119.8(2) . . ?
C28 C27 C26 119.7(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28 119.2 . . ?
C17 C29 H29 119.7 . . ?
C28 C29 C17 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
C8 C30 H30 119.4 . . ?
C31 C30 C8 121.1(2) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(2) . . ?
C33 C32 H32 120.3 . . ?
C9 C33 H33 119.1 . . ?
C32 C33 C9 121.8(2) . . ?
C32 C33 H33 119.1 . . ?
C35 C34 Si2 119.40(19) . . ?
C35 C34 C39 119.3(2) . . ?
C39 C34 Si2 121.33(19) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(2) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.5(2) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.9(3) . . ?
C39 C38 H38 119.1 . . ?
C34 C39 Si3 124.22(19) . . ?
C38 C39 Si3 117.75(19) . . ?
C38 C39 C34 118.0(2) . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C13 C42 H42 120.4 . . ?
C43 C42 C13 119.1(2) . . ?
C43 C42 H42 120.4 . . ?
C10 C43 H43 118.8 . . ?
C42 C43 C10 122.4(2) . . ?
C42 C43 H43 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C8 C9 Si2 6.4(3) . . . . ?
P1 C8 C9 C33 -173.10(19) . . . . ?
P1 C8 C30 C31 173.0(2) . . . . ?
P1 C26 C27 C21 76.4(3) . . . . ?
P1 C26 C27 C28 -98.5(3) . . . . ?
Si2 C9 C33 C32 179.3(2) . . . . ?
Si2 C10 C11 C12 175.3(2) . . . . ?
Si2 C10 C43 C42 -176.2(2) . . . . ?
Si2 C34 C35 C36 178.5(2) . . . . ?
Si2 C34 C39 Si3 2.7(3) . . . . ?
Si2 C34 C39 C38 -178.61(19) . . . . ?
O1 C13 C42 C43 177.3(2) . . . . ?
C1 C2 C3 C4 179.0(3) . . . . ?
C1 C2 C3 C23 -0.9(4) . . . . ?
C1 C24 C25 C23 -0.3(4) . . . . ?
C2 C1 C24 C25 1.1(4) . . . . ?
C2 C3 C4 C5 -179.7(2) . . . . ?
C2 C3 C23 C22 -177.9(2) . . . . ?
C2 C3 C23 C25 1.7(3) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
C3 C23 C25 C24 -1.2(3) . . . . ?
C4 C3 C23 C22 2.2(3) . . . . ?
C4 C3 C23 C25 -178.2(2) . . . . ?
C4 C5 C6 C7 -179.3(2) . . . . ?
C4 C5 C6 C22 1.2(4) . . . . ?
C5 C6 C7 P1 -98.3(2) . . . . ?
C5 C6 C22 C21 -178.9(2) . . . . ?
C5 C6 C22 C23 1.2(3) . . . . ?
C6 C22 C23 C3 -2.9(3) . . . . ?
C6 C22 C23 C25 177.5(2) . . . . ?
C7 P1 C8 C9 -165.66(19) . . . . ?
C7 P1 C8 C30 18.1(2) . . . . ?
C7 P1 C26 C27 -37.6(2) . . . . ?
C7 C6 C22 C21 1.6(3) . . . . ?
C7 C6 C22 C23 -178.3(2) . . . . ?
C8 P1 C7 C6 -153.18(17) . . . . ?
C8 P1 C26 C27 68.2(2) . . . . ?
C8 C9 C33 C32 -1.1(4) . . . . ?
C8 C30 C31 C32 0.6(4) . . . . ?
C9 Si2 C10 C11 -21.5(2) . . . . ?
C9 Si2 C10 C43 155.0(2) . . . . ?
C9 Si2 C34 C35 115.7(2) . . . . ?
C9 Si2 C34 C39 -65.3(2) . . . . ?
C9 C8 C30 C31 -3.1(4) . . . . ?
C10 Si2 C9 C8 -95.3(2) . . . . ?
C10 Si2 C9 C33 84.2(2) . . . . ?
C10 Si2 C34 C35 -3.9(2) . . . . ?
C10 Si2 C34 C39 175.05(19) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C11 C10 C43 C42 0.5(4) . . . . ?
C11 C12 C13 O1 -178.1(3) . . . . ?
C11 C12 C13 C42 1.0(4) . . . . ?
C12 C13 C42 C43 -1.7(4) . . . . ?
C13 C42 C43 C10 1.0(4) . . . . ?
C14 O1 C13 C12 -168.3(3) . . . . ?
C14 O1 C13 C42 12.6(4) . . . . ?
C15 C16 C17 C18 2.6(4) . . . . ?
C15 C16 C17 C29 -178.7(3) . . . . ?
C16 C15 C20 C19 -1.6(4) . . . . ?
C16 C17 C18 C19 -2.2(3) . . . . ?
C16 C17 C18 C21 176.2(2) . . . . ?
C16 C17 C29 C28 -178.1(3) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C17 C18 C21 C22 -170.9(2) . . . . ?
C17 C18 C21 C27 2.4(3) . . . . ?
C18 C17 C29 C28 0.7(4) . . . . ?
C18 C19 C20 C15 2.0(4) . . . . ?
C18 C21 C22 C6 112.8(3) . . . . ?
C18 C21 C22 C23 -67.4(3) . . . . ?
C18 C21 C27 C26 -175.1(2) . . . . ?
C18 C21 C27 C28 -0.2(4) . . . . ?
C19 C18 C21 C22 7.4(4) . . . . ?
C19 C18 C21 C27 -179.3(2) . . . . ?
C20 C15 C16 C17 -0.7(4) . . . . ?
C21 C18 C19 C20 -178.3(2) . . . . ?
C21 C22 C23 C3 177.2(2) . . . . ?
C21 C22 C23 C25 -2.4(3) . . . . ?
C21 C27 C28 C29 -1.8(4) . . . . ?
C22 C6 C7 P1 81.3(2) . . . . ?
C22 C21 C27 C26 -1.7(4) . . . . ?
C22 C21 C27 C28 173.2(2) . . . . ?
C22 C23 C25 C24 178.4(2) . . . . ?
C23 C3 C4 C5 0.2(4) . . . . ?
C24 C1 C2 C3 -0.5(4) . . . . ?
C26 P1 C7 C6 -51.68(19) . . . . ?
C26 P1 C8 C9 93.1(2) . . . . ?
C26 P1 C8 C30 -83.1(2) . . . . ?
C26 C27 C28 C29 173.1(3) . . . . ?
C27 C21 C22 C6 -60.5(3) . . . . ?
C27 C21 C22 C23 119.3(3) . . . . ?
C27 C28 C29 C17 1.5(4) . . . . ?
C29 C17 C18 C19 179.0(2) . . . . ?
C29 C17 C18 C21 -2.7(4) . . . . ?
C30 C8 C9 Si2 -177.18(19) . . . . ?
C30 C8 C9 C33 3.3(4) . . . . ?
C30 C31 C32 C33 1.7(4) . . . . ?
C31 C32 C33 C9 -1.4(4) . . . . ?
C34 Si2 C9 C8 143.6(2) . . . . ?
C34 Si2 C9 C33 -36.9(2) . . . . ?
C34 Si2 C10 C11 96.3(2) . . . . ?
C34 Si2 C10 C43 -87.2(2) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C35 C34 C39 Si3 -178.40(18) . . . . ?
C35 C34 C39 C38 0.3(4) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
C36 C37 C38 C39 -0.2(4) . . . . ?
C37 C38 C39 Si3 178.8(2) . . . . ?
C37 C38 C39 C34 0.0(4) . . . . ?
C39 C34 C35 C36 -0.5(4) . . . . ?
C40 Si3 C39 C34 -134.9(2) . . . . ?
C40 Si3 C39 C38 46.4(2) . . . . ?
C41 Si3 C39 C34 102.4(2) . . . . ?
C41 Si3 C39 C38 -76.3(2) . . . . ?
C43 C10 C11 C12 -1.3(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_rlq20230625txf_0m
_database_code_depnum_ccdc_archive 'CCDC 2276694'
loop_
_audit_author_name
_audit_author_address
TXF-PSi-Ir
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_audit_creation_date             2023-06-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C76 H68 Cl Ir O2 P2 Si2), 0.5(C76 H62 Cl Ir O2 P2 Si2), 0.5(C6)'
_chemical_formula_sum            'C79 H65 Cl Ir O2 P2 Si2'
_chemical_formula_weight         1392.08
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   13.7047(5)
_cell_length_b                   13.7047(5)
_cell_length_c                   62.729(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10203.3(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9596
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      3.79
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    5.298
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1230 before and 0.0950 after correction.
The Ratio of minimum to maximum transmission is 0.7648.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4242
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0750
_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       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            111344
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.359
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.11
_diffrn_source_power             0.0555
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                23810
_reflns_number_total             24923
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         1.448
_refine_diff_density_min         -1.602
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Flack x determined using 10069 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(7)
_refine_ls_extinction_coef       0.000048(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1634
_refine_ls_number_reflns         24923
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.378
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+103.7648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1379
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C3 = C3-C4 = C4-C5 = C5-C6 = C6-C7
 1.52 with sigma of 0.02
 C1-C8 = C8-C9 = C9-C10 = C10-C11 = C11-C12
 1.52 with sigma of 0.02
 C1-C9 = C10-C12
 2.53 with sigma of 0.04
 C3-C5 = C4-C6
 2.54 with sigma of 0.04
 C8-C10 = C9-C11
 2.54 with sigma of 0.04
 C2-C4 = C5-C7
 2.53 with sigma of 0.04
 C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C7
 with sigma of 0.02
 C2-C4 \\sim C4-C6 \\sim C3-C5 \\sim C5-C7
 with sigma of 0.04
 C1-C8 \\sim C8-C9 \\sim C9-C10 \\sim C10-C11 \\sim C11-C12
 with sigma of 0.02
 C1-C9 \\sim C9-C11 \\sim C8-C10 \\sim C10-C12
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C1 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C6 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C7 \\sim C12 \\sim C1 \\sim C8
\\sim C9 \\sim C10 \\sim C11: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C8, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1)=Sof(C8)=Sof(C9)=Sof(C10)=Sof(C11)=Sof(C12)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C03G(H03G), C03E(H03E), C030(H030)
6.b Secondary CH2 refined with riding coordinates:
 C00X(H00A,H00B), C00M(H00C,H00D), C01J(H01A,H01B), C02Q(H02A,H02B), C02C(H02C,
 H02D), C04H(H04U,H04V), C010(H01I,H01J), C023(H02H,H02J)
6.c Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C00H(H00H), C00I(H00I), C00U(H00U), C00O(H00O), C00P(H00P),
 C00Y(H00Y), C01P(H01P), C01V(H01V), C01Y(H01Y), C01W(H01W), C01O(H01O),
 C01Q(H01Q), C01A(H01F), C01N(H01N), C01G(H01G), C01D(H01H), C02M(H02M),
 C02N(H02N), C02W(H02W), C02S(H02S), C02V(H02V), C02R(H02R), C02O(H02O),
 C02Y(H02Y), C02K(H02K), C02F(H02F), C02I(H02I), C02G(H02G), C02B(H02E),
 C03D(H03D), C03T(H03T), C03P(H03P), C03N(H03N), C03K(H03K), C03J(H03J),
 C03W(H03W), C03S(H03S), C03V(H03V), C03Y(H03Y), C03O(H03O), C03U(H03U),
 C03M(H03M), C03R(H03R), C03H(H03H), C03B(H03I), C03A(H03A), C04I(H04I),
 C04L(H04T), C04J(H04W), C04K(H04K), C04G(H04G), C04F(H04X), C04D(H04M),
 C04C(H04Y), C04B(H04Z), C014(H014), C015(H015), C016(H016), C020(H020),
 C021(H021), C022(H022), C024(H024), C025(H025), C026(H026), C027(H027),
 C028(H028), C029(H029), C031(H031), C034(H034), C036(H036), C038(H038),
 C040(H040), C042(H042), C043(H043), C044(H044), C045(H045), C047(H047)
6.d Idealised Me refined as rotating group:
 C01X(H01C,H01D,H01E), C04R(H04A,H04B,H04C), C04T(H04D,H04E,H04F), C04M(H04Q,
 H04R,H04S), C04E(H04H,H04J,H04L), C012(H01K,H01L,H01M), C018(H01R,H01S,H01T),
 C032(H03B,H03C,H03F), C046(H04,H,HA), C048(H04N,H04O,H04P), C049(H1,HB,HC)
;
_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
Ir01 Ir 0.68374(5) 0.60562(5) 0.42869(2) 0.01838(13) Uani 1 1 d . . . . .
Ir02 Ir 0.94007(5) 0.35062(5) 0.23829(2) 0.01806(13) Uani 1 1 d . . . . .
Cl00 Cl 0.8556(3) 0.3261(3) 0.27292(5) 0.0260(7) Uani 1 1 d . . . . .
Cl1 Cl 0.6596(3) 0.5217(3) 0.39399(5) 0.0247(7) Uani 1 1 d . . . . .
P005 P 0.5040(3) 0.5775(3) 0.42505(5) 0.0201(7) Uani 1 1 d . . . . .
P006 P 0.9125(3) 0.1713(3) 0.24194(5) 0.0197(7) Uani 1 1 d . . . . .
Si00 Si 0.8211(3) 0.3174(3) 0.20975(6) 0.0229(8) Uani 1 1 d . . . . .
P008 P 0.9765(3) 0.5343(3) 0.23692(5) 0.0233(8) Uani 1 1 d . . . . .
Si1 Si 0.6949(3) 0.7383(3) 0.45347(6) 0.0223(8) Uani 1 1 d . . . . .
Si2 Si 0.6508(3) 0.4866(3) 0.45724(6) 0.0224(8) Uani 1 1 d . . . . .
Si3 Si 1.0731(3) 0.3621(4) 0.21346(6) 0.0214(8) Uani 1 1 d . . . . .
P00A P 0.8674(3) 0.6424(3) 0.43010(5) 0.0223(7) Uani 1 1 d . . . . .
O00E O 1.2874(8) 0.3590(10) 0.20158(15) 0.030(2) Uani 1 1 d . . . . .
O00D O 0.6925(10) 0.9529(9) 0.46546(15) 0.034(3) Uani 1 1 d . . . . .
O00F O 0.6088(9) 0.2997(8) 0.42663(17) 0.032(2) Uani 1 1 d . . . . .
O00G O 0.6339(8) 0.2752(9) 0.24022(17) 0.031(2) Uani 1 1 d . . . . .
C00X C 0.9781(12) 0.7818(11) 0.4407(2) 0.026(3) Uani 1 1 d . . . . .
H00A H 0.966146 0.841365 0.434446 0.031 Uiso 1 1 calc R U . . .
H00B H 0.968204 0.782687 0.456308 0.031 Uiso 1 1 calc R U . . .
C00W C 0.7685(13) 0.6315(13) 0.2090(2) 0.029(3) Uani 1 1 d . . . . .
H00W H 0.758089 0.695016 0.209022 0.035 Uiso 1 1 calc R U . . .
C00L C 0.8730(11) 0.5350(11) 0.4455(2) 0.023(3) Uani 1 1 d . . . . .
C00K C 0.8987(12) 0.0810(12) 0.2930(2) 0.023(3) Uani 1 1 d . . . . .
C00N C 0.8682(12) 0.5395(13) 0.2214(2) 0.026(3) Uani 1 1 d . . . . .
C00H C 0.8318(13) 0.9837(12) 0.4054(2) 0.025(3) Uani 1 1 d . . . . .
H00H H 0.864587 0.989742 0.391747 0.030 Uiso 1 1 calc R U . . .
C00I C 1.3199(12) 0.4997(13) 0.2617(2) 0.025(3) Uani 1 1 d . . . . .
H00I H 1.325764 0.533401 0.275177 0.030 Uiso 1 1 calc R U . . .
C00U C 0.7732(12) -0.0056(13) 0.3250(2) 0.023(3) Uani 1 1 d . . . . .
H00U H 0.733597 -0.076173 0.317897 0.027 Uiso 1 1 calc R U . . .
C00T C 0.5192(13) 0.3461(11) 0.4536(2) 0.025(3) Uani 1 1 d . . . . .
C00O C 1.0878(12) 0.5704(14) 0.2908(2) 0.032(4) Uani 1 1 d . . . . .
H00O H 1.019951 0.504410 0.294787 0.038 Uiso 1 1 calc R U . . .
C00P C 0.1904(12) 0.3784(12) 0.4143(2) 0.024(3) Uani 1 1 d . . . . .
H00P H 0.184299 0.333192 0.426266 0.029 Uiso 1 1 calc R U . . .
C00M C 1.1141(13) 0.6450(13) 0.2261(2) 0.028(3) Uani 1 1 d . . . . .
H00C H 1.174140 0.632607 0.231913 0.033 Uiso 1 1 calc R U . . .
H00D H 1.113291 0.635491 0.210421 0.033 Uiso 1 1 calc R U . . .
C00V C 0.8365(12) -0.0305(12) 0.2812(2) 0.022(3) Uani 1 1 d . . . . .
C00Y C 0.7908(12) 0.8863(12) 0.4170(2) 0.023(3) Uani 1 1 d . . . . .
H00Y H 0.796837 0.825327 0.411252 0.028 Uiso 1 1 calc R U . . .
C00Z C 0.1042(13) 0.4493(14) 0.3898(3) 0.031(4) Uani 1 1 d . . . . .
C00J C 0.5154(12) 0.2652(13) 0.4390(2) 0.027(3) Uani 1 1 d . . . . .
C00R C 1.1399(13) 0.8406(12) 0.4161(2) 0.028(3) Uani 1 1 d . . . . .
C00Q C 0.5995(12) 0.1816(12) 0.2278(2) 0.025(3) Uani 1 1 d . . . . .
C00S C 1.0954(12) 0.8099(11) 0.4363(2) 0.026(3) Uani 1 1 d . . . . .
C01J C 0.9330(13) 0.6439(12) 0.4042(2) 0.027(3) Uani 1 1 d . . . . .
H01A H 0.998205 0.632854 0.406571 0.032 Uiso 1 1 calc R U . . .
H01B H 0.877745 0.581100 0.395179 0.032 Uiso 1 1 calc R U . . .
C01P C 0.9681(13) 0.5184(13) 0.4458(2) 0.028(3) Uani 1 1 d . . . . .
H01P H 1.033253 0.565804 0.437608 0.033 Uiso 1 1 calc R U . . .
C01V C 0.8613(18) -0.3139(17) 0.3012(3) 0.049(5) Uani 1 1 d . . . . .
H01V H 0.865658 -0.377618 0.305793 0.059 Uiso 1 1 calc R U . . .
C01X C 0.7883(14) 0.7927(13) 0.4779(2) 0.028(3) Uani 1 1 d . . . . .
H01C H 0.811516 0.738573 0.482127 0.042 Uiso 1 1 calc R U . . .
H01D H 0.746477 0.802497 0.489574 0.042 Uiso 1 1 calc R U . . .
H01E H 0.855100 0.865322 0.474574 0.042 Uiso 1 1 calc R U . . .
C01M C 1.1841(12) 0.7366(12) 0.2687(2) 0.023(3) Uani 1 1 d . . . . .
C01T C 0.8461(12) -0.1240(12) 0.2880(2) 0.025(3) Uani 1 1 d . . . . .
C01Z C 0.3036(12) 0.5022(12) 0.3858(2) 0.025(3) Uani 1 1 d . . . . .
C01Y C 1.2706(15) 0.8233(14) 0.4490(3) 0.037(4) Uani 1 1 d . . . . .
H01Y H 1.313248 0.817162 0.460315 0.044 Uiso 1 1 calc R U . . .
C01W C 1.1611(15) 0.8010(13) 0.4527(3) 0.035(4) Uani 1 1 d . . . . .
H01W H 1.129854 0.779267 0.466539 0.042 Uiso 1 1 calc R U . . .
C01U C 1.3175(13) 0.8547(12) 0.4287(3) 0.032(4) Uani 1 1 d . . . . .
C01R C 0.7382(14) 0.9674(12) 0.4454(2) 0.030(3) Uani 1 1 d . . . . .
C01S C 0.7779(13) 0.4650(11) 0.4577(2) 0.021(3) Uani 1 1 d . . . . .
C01O C 1.0181(15) 0.2800(14) 0.3162(3) 0.032(4) Uani 1 1 d . . . . .
H01O H 1.062873 0.346962 0.324164 0.039 Uiso 1 1 calc R U . . .
C01Q C 0.5145(14) 0.7188(12) 0.4816(2) 0.029(3) Uani 1 1 d . . . . .
H01Q H 0.571864 0.769686 0.491031 0.035 Uiso 1 1 calc R U . . .
C01A C 0.9340(13) 0.8552(12) 0.3656(2) 0.026(3) Uani 1 1 d . . . . .
H01F H 0.889843 0.855614 0.353946 0.031 Uiso 1 1 calc R U . . .
C01N C 1.4897(14) 0.8824(16) 0.2815(3) 0.045(4) Uani 1 1 d . . . . .
H01N H 1.558374 0.944887 0.276699 0.053 Uiso 1 1 calc R U . . .
C01L C 1.0204(12) 0.2135(14) 0.2040(2) 0.028(3) Uani 1 1 d . . . . .
C01K C 1.4100(13) 0.4928(15) 0.2535(2) 0.033(4) Uani 1 1 d . . . . .
C01I C 0.9835(11) 0.1685(12) 0.2836(2) 0.021(3) Uani 1 1 d . . . . .
C01H C 0.7829(14) -0.2297(12) 0.2774(2) 0.029(3) Uani 1 1 d . . . . .
C01G C 0.3266(14) 0.4371(13) 0.3418(2) 0.029(3) Uani 1 1 d . . . . .
H01G H 0.256316 0.397618 0.348959 0.035 Uiso 1 1 calc R U . . .
C01F C 1.1957(12) 0.9171(13) 0.2553(3) 0.030(3) Uani 1 1 d . . . . .
C01B C 0.2096(12) 0.5127(12) 0.3792(2) 0.026(3) Uani 1 1 d . . . . .
C01E C 0.6804(12) 0.1845(12) 0.2133(2) 0.026(3) Uani 1 1 d . . . . .
C01D C 1.4291(14) 0.8797(14) 0.4244(3) 0.040(4) Uani 1 1 d . . . . .
H01H H 1.473352 0.876220 0.435672 0.048 Uiso 1 1 calc R U . . .
C01C C 0.5459(14) 0.6872(12) 0.4627(2) 0.032(4) Uani 1 1 d . . . . .
C02M C 0.2167(13) 0.5847(15) 0.3620(2) 0.032(4) Uani 1 1 d . . . . .
H02M H 0.286100 0.627388 0.354698 0.039 Uiso 1 1 calc R U . . .
C02N C 0.925(2) -0.2094(17) 0.3110(3) 0.052(5) Uani 1 1 d . . . . .
H02N H 0.974913 -0.202055 0.322151 0.062 Uiso 1 1 calc R U . . .
C02Q C 0.3960(13) 0.4403(12) 0.4135(2) 0.024(3) Uani 1 1 d . . . . .
H02A H 0.431670 0.418497 0.402197 0.029 Uiso 1 1 calc R U . . .
H02B H 0.370005 0.382094 0.424807 0.029 Uiso 1 1 calc R U . . .
C02W C 0.8716(14) 0.3654(13) 0.4701(2) 0.031(3) Uani 1 1 d . . . . .
H02W H 0.871677 0.307528 0.478425 0.037 Uiso 1 1 calc R U . . .
C02X C 0.5049(12) 0.6503(10) 0.3831(2) 0.021(3) Uani 1 1 d . . . . .
C02S C 0.8887(15) 0.1957(15) 0.3467(2) 0.035(4) Uani 1 1 d . . . . .
H02S H 0.929983 0.263841 0.354440 0.042 Uiso 1 1 calc R U . . .
C02V C 0.9645(13) 0.4350(12) 0.4578(2) 0.027(3) Uani 1 1 d . . . . .
H02V H 1.027465 0.423700 0.457765 0.033 Uiso 1 1 calc R U . . .
C02T C 0.5227(13) 0.5912(13) 0.3412(2) 0.026(3) Uani 1 1 d . . . . .
C02R C 0.7923(15) -0.3219(13) 0.2847(3) 0.037(4) Uani 1 1 d . . . . .
H02R H 0.748762 -0.392669 0.277860 0.044 Uiso 1 1 calc R U . . .
C02U C 1.2510(14) 0.8621(13) 0.4115(3) 0.033(4) Uani 1 1 d . . . . .
C02P C 1.0883(13) 0.6395(14) 0.2745(2) 0.027(3) Uani 1 1 d . . . . .
C02O C 1.2165(17) 1.1562(15) 0.3856(3) 0.049(5) Uani 1 1 d . . . . .
H02O H 1.277707 1.225326 0.390546 0.058 Uiso 1 1 calc R U . . .
C02Y C 1.2255(16) 0.9678(17) 0.2758(4) 0.046(5) Uani 1 1 d . . . . .
H02Y H 1.230620 0.925898 0.287396 0.056 Uiso 1 1 calc R U . . .
C02Z C 0.8638(12) 0.0849(13) 0.3147(2) 0.025(3) Uani 1 1 d . . . . .
C02L C 0.7763(11) -0.0382(12) 0.2628(2) 0.024(3) Uani 1 1 d . . . . .
C02K C 0.6449(14) 0.0907(14) 0.2007(2) 0.035(4) Uani 1 1 d . . . . .
H02K H 0.697387 0.090549 0.190766 0.042 Uiso 1 1 calc R U . . .
C02C C 0.4984(14) 0.6773(13) 0.4061(2) 0.029(3) Uani 1 1 d . . . . .
H02C H 0.427264 0.678040 0.408368 0.035 Uiso 1 1 calc R U . . .
H02D H 0.561473 0.753853 0.409194 0.035 Uiso 1 1 calc R U . . .
C02F C 0.7793(12) 0.3797(11) 0.4703(2) 0.024(3) Uani 1 1 d . . . . .
H02F H 0.716098 0.332250 0.478908 0.029 Uiso 1 1 calc R U . . .
C02J C 0.9240(13) 0.1899(13) 0.3259(2) 0.026(3) Uani 1 1 d . . . . .
C02H C 1.0997(13) 0.9540(12) 0.3887(2) 0.027(3) Uani 1 1 d . . . . .
C02I C 0.7135(12) 0.4463(13) 0.1969(2) 0.029(3) Uani 1 1 d . . . . .
H02I H 0.665298 0.382196 0.188594 0.035 Uiso 1 1 calc R U . . .
C02E C 1.1891(13) 0.9840(13) 0.2384(3) 0.032(4) Uani 1 1 d . . . . .
C02G C 1.0519(13) 0.1792(14) 0.1854(2) 0.034(4) Uani 1 1 d . . . . .
H02G H 1.104239 0.236177 0.176123 0.041 Uiso 1 1 calc R U . . .
C02D C 1.2878(12) 0.7639(13) 0.2783(2) 0.028(3) Uani 1 1 d . . . . .
C02B C 0.4250(14) 0.3118(14) 0.4664(2) 0.033(3) Uani 1 1 d . . . . .
H02E H 0.425154 0.364118 0.476320 0.040 Uiso 1 1 calc R U . . .
C02A C 0.7993(11) 0.4455(13) 0.2093(2) 0.026(3) Uani 1 1 d . . . . .
C03D C 0.4415(14) 0.4642(15) 0.3110(2) 0.036(4) Uani 1 1 d . . . . .
H03D H 0.448989 0.440776 0.297094 0.043 Uiso 1 1 calc R U . . .
C03C C 1.3579(14) 0.3553(18) 0.1673(2) 0.045(5) Uani 1 1 d . . . . .
C03T C 0.3311(15) 0.1269(15) 0.4515(3) 0.043(4) Uani 1 1 d . . . . .
H03T H 0.268186 0.052652 0.450892 0.052 Uiso 1 1 calc R U . . .
C03L C 1.4003(12) 0.4432(14) 0.2334(2) 0.029(3) Uani 1 1 d . . . . .
C03P C 0.0120(14) 0.4569(15) 0.3824(3) 0.039(4) Uani 1 1 d . . . . .
H03P H -0.058991 0.412495 0.389100 0.047 Uiso 1 1 calc R U . . .
C03N C 1.1939(15) 1.0556(13) 0.3952(3) 0.036(4) Uani 1 1 d . . . . .
H03N H 1.241876 1.055495 0.406156 0.043 Uiso 1 1 calc R U . . .
C03K C 1.4073(16) 0.9094(14) 0.3878(3) 0.044(4) Uani 1 1 d . . . . .
H03K H 1.436825 0.923282 0.373737 0.053 Uiso 1 1 calc R U . . .
C03J C 1.1365(13) 0.8300(14) 0.2143(3) 0.033(4) Uani 1 1 d . . . . .
H03J H 1.115952 0.799049 0.200410 0.039 Uiso 1 1 calc R U . . .
C03Z C 0.4195(13) 0.5295(13) 0.3521(2) 0.027(3) Uani 1 1 d . . . . .
C03W C 1.4742(15) 0.9081(14) 0.4048(3) 0.046(5) Uani 1 1 d . . . . .
H03W H 1.550154 0.927134 0.402423 0.055 Uiso 1 1 calc R U . . .
C03S C 0.4235(15) 0.1568(14) 0.4384(3) 0.039(4) Uani 1 1 d . . . . .
H03S H 0.423823 0.102652 0.428981 0.047 Uiso 1 1 calc R U . . .
C03G C 0.6922(15) 1.0460(13) 0.4758(2) 0.035(4) Uani 1 1 d . . . . .
H03G H 0.763771 1.116890 0.472332 0.042 Uiso 1 1 calc R U . . .
C03V C 0.9048(14) 0.0071(15) 0.2127(3) 0.040(4) Uani 1 1 d . . . . .
H03V H 0.856272 -0.051427 0.222166 0.048 Uiso 1 1 calc R U . . .
C03I C 0.7397(11) 0.8737(11) 0.4372(2) 0.021(3) Uani 1 1 d . . . . .
C03Y C 0.3183(14) 0.6083(14) 0.4733(3) 0.038(4) Uani 1 1 d . . . . .
H03Y H 0.242170 0.584226 0.476879 0.046 Uiso 1 1 calc R U . . .
C03O C 0.6083(12) 0.7145(14) 0.3718(3) 0.029(3) Uani 1 1 d . . . . .
H03O H 0.670416 0.777350 0.378334 0.035 Uiso 1 1 calc R U . . .
C03X C 1.3819(13) 0.3584(16) 0.1912(2) 0.036(4) Uani 1 1 d . . . . .
C03U C 0.9182(14) -0.1160(15) 0.3049(2) 0.034(4) Uani 1 1 d . . . . .
H03U H 0.961785 -0.046440 0.312169 0.041 Uiso 1 1 calc R U . . .
C03M C 0.4899(15) 0.0894(15) 0.2287(3) 0.038(4) Uani 1 1 d . . . . .
H03M H 0.436171 0.089889 0.238160 0.046 Uiso 1 1 calc R U . . .
C03R C 1.0571(15) 1.0593(14) 0.3624(3) 0.037(4) Uani 1 1 d . . . . .
H03R H 1.010591 1.062029 0.351444 0.045 Uiso 1 1 calc R U . . .
C03H C 0.6168(12) 0.6838(16) 0.3511(3) 0.034(4) Uani 1 1 d . . . . .
H03H H 0.685655 0.724753 0.343478 0.041 Uiso 1 1 calc R U . . .
C03Q C 1.2909(14) 0.6969(14) 0.2950(2) 0.032(3) Uani 1 1 d . . . . .
C03B C 1.2126(14) 1.0951(15) 0.2422(3) 0.042(4) Uani 1 1 d . . . . .
H03I H 1.208775 1.139037 0.230900 0.050 Uiso 1 1 calc R U . . .
C03F C 1.1438(13) 0.7622(14) 0.2306(2) 0.031(3) Uani 1 1 d . . . . .
C03A C 0.1264(16) 0.5930(17) 0.3561(3) 0.044(4) Uani 1 1 d . . . . .
H03A H 0.134090 0.644684 0.345279 0.053 Uiso 1 1 calc R U . . .
C03E C 0.6095(14) 0.2266(14) 0.4105(3) 0.033(4) Uani 1 1 d . . . . .
H03E H 0.585834 0.150585 0.416557 0.040 Uiso 1 1 calc R U . . .
C04R C 0.7334(18) 0.2848(16) 0.4037(3) 0.052(5) Uani 1 1 d . . . . .
H04A H 0.743027 0.240633 0.392490 0.079 Uiso 1 1 calc R U . . .
H04B H 0.780032 0.290707 0.416033 0.079 Uiso 1 1 calc R U . . .
H04C H 0.756432 0.360424 0.398321 0.079 Uiso 1 1 calc R U . . .
C04T C 0.5925(18) 1.0575(16) 0.4685(3) 0.048(5) Uani 1 1 d . . . . .
H04D H 0.522178 0.989462 0.472486 0.073 Uiso 1 1 calc R U . . .
H04E H 0.595340 1.067281 0.453042 0.073 Uiso 1 1 calc R U . . .
H04F H 0.595711 1.123154 0.475466 0.073 Uiso 1 1 calc R U . . .
C04I C 1.1501(19) 1.1565(17) 0.3688(3) 0.058(5) Uani 1 1 d . . . . .
H04I H 1.169756 1.225291 0.361799 0.069 Uiso 1 1 calc R U . . .
C04M C 0.5524(16) 0.2016(18) 0.2751(3) 0.051(5) Uani 1 1 d . . . . .
H04Q H 0.526167 0.125037 0.269888 0.077 Uiso 1 1 calc R U . . .
H04R H 0.498473 0.200394 0.285495 0.077 Uiso 1 1 calc R U . . .
H04S H 0.626244 0.230833 0.281885 0.077 Uiso 1 1 calc R U . . .
C04L C 0.5394(15) -0.0024(15) 0.2013(3) 0.044(4) Uani 1 1 d . . . . .
H04T H 0.520363 -0.065280 0.192314 0.053 Uiso 1 1 calc R U . . .
C04H C 0.7760(12) 0.0640(11) 0.2534(2) 0.022(3) Uani 1 1 d . . . . .
H04U H 0.754309 0.099849 0.264737 0.026 Uiso 1 1 calc R U . . .
H04V H 0.717763 0.038250 0.242125 0.026 Uiso 1 1 calc R U . . .
C04J C 0.4601(16) -0.0031(17) 0.2155(3) 0.049(5) Uani 1 1 d . . . . .
H04W H 0.386174 -0.066498 0.216089 0.059 Uiso 1 1 calc R U . . .
C04K C 0.3303(16) 0.2050(16) 0.4653(3) 0.044(4) Uani 1 1 d . . . . .
H04K H 0.266258 0.186045 0.473971 0.053 Uiso 1 1 calc R U . . .
C04G C 0.4020(14) 0.6781(14) 0.4871(3) 0.036(4) Uani 1 1 d . . . . .
H04G H 0.383428 0.698548 0.500352 0.043 Uiso 1 1 calc R U . . .
C04F C 1.4917(16) 0.8159(18) 0.2979(3) 0.051(5) Uani 1 1 d . . . . .
H04X H 1.561440 0.833943 0.304381 0.061 Uiso 1 1 calc R U . . .
C04E C 0.6874(17) 1.0236(14) 0.4995(2) 0.043(4) Uani 1 1 d . . . . .
H04H H 0.690868 1.087171 0.507308 0.064 Uiso 1 1 calc R U . . .
H04J H 0.751360 1.014439 0.503605 0.064 Uiso 1 1 calc R U . . .
H04L H 0.616844 0.954634 0.502932 0.064 Uiso 1 1 calc R U . . .
C04D C 0.7766(13) 1.0660(12) 0.4336(2) 0.026(3) Uani 1 1 d . . . . .
H04M H 0.769827 1.127001 0.438991 0.032 Uiso 1 1 calc R U . . .
C04C C 1.2413(15) 1.1400(16) 0.2625(3) 0.048(5) Uani 1 1 d . . . . .
H04Y H 1.257381 1.214838 0.265064 0.057 Uiso 1 1 calc R U . . .
C04A C 1.2089(12) 0.4100(11) 0.2299(2) 0.025(3) Uani 1 1 d . . . . .
C04B C 1.0123(13) 0.0694(14) 0.1797(2) 0.031(4) Uani 1 1 d . . . . .
H04Z H 1.033790 0.051160 0.166555 0.038 Uiso 1 1 calc R U . . .
C010 C 1.0117(11) 0.1646(12) 0.2604(2) 0.024(3) Uani 1 1 d . . . . .
H01I H 1.013068 0.094008 0.257816 0.028 Uiso 1 1 calc R U . . .
H01J H 1.088107 0.228411 0.257487 0.028 Uiso 1 1 calc R U . . .
C011 C 0.4126(12) 0.5648(12) 0.3740(2) 0.023(3) Uani 1 1 d . . . . .
C012 C 0.8536(13) 0.3040(14) 0.1812(2) 0.031(3) Uani 1 1 d . . . . .
H01K H 0.917960 0.375353 0.176428 0.046 Uiso 1 1 calc R U . . .
H01L H 0.787866 0.286021 0.172324 0.046 Uiso 1 1 calc R U . . .
H01M H 0.872022 0.243779 0.179938 0.046 Uiso 1 1 calc R U . . .
C013 C 1.3025(12) 0.4047(14) 0.2219(2) 0.030(3) Uani 1 1 d . . . . .
C014 C 0.9025(14) 0.7554(12) 0.3761(2) 0.029(3) Uani 1 1 d . . . . .
H014 H 0.835337 0.688712 0.372135 0.035 Uiso 1 1 calc R U . . .
C015 C 1.2207(12) 0.4569(11) 0.2500(2) 0.020(3) Uani 1 1 d . . . . .
H015 H 1.158601 0.459870 0.255960 0.024 Uiso 1 1 calc R U . . .
C016 C 0.7131(12) -0.1435(13) 0.2528(2) 0.029(3) Uani 1 1 d . . . . .
H016 H 0.667155 -0.150256 0.240903 0.035 Uiso 1 1 calc R U . . .
C017 C 0.9455(11) 0.1225(13) 0.2175(2) 0.024(3) Uani 1 1 d . . . . .
C018 C 1.1268(13) 0.4566(14) 0.1892(2) 0.030(3) Uani 1 1 d . . . . .
H01R H 1.070302 0.475993 0.184585 0.044 Uiso 1 1 calc R U . . .
H01S H 1.140971 0.417074 0.177654 0.044 Uiso 1 1 calc R U . . .
H01T H 1.196965 0.525561 0.192799 0.044 Uiso 1 1 calc R U . . .
C019 C 1.1741(11) 0.8061(12) 0.2510(2) 0.025(3) Uani 1 1 d . . . . .
C020 C 0.3367(14) 0.4047(14) 0.3219(2) 0.031(3) Uani 1 1 d . . . . .
H020 H 0.274189 0.342486 0.315349 0.037 Uiso 1 1 calc R U . . .
C021 C 0.7161(15) -0.2371(16) 0.2599(3) 0.041(4) Uani 1 1 d . . . . .
H021 H 0.672629 -0.307263 0.252781 0.049 Uiso 1 1 calc R U . . .
C022 C 0.7402(15) 0.0055(15) 0.3451(2) 0.036(4) Uani 1 1 d . . . . .
H022 H 0.677515 -0.056835 0.351623 0.043 Uiso 1 1 calc R U . . .
C023 C 0.9781(12) 0.5994(13) 0.2626(2) 0.027(3) Uani 1 1 d . . . . .
H02H H 0.966575 0.664295 0.260130 0.032 Uiso 1 1 calc R U . . .
H02J H 0.915047 0.544031 0.271537 0.032 Uiso 1 1 calc R U . . .
C024 C 1.3032(15) 0.8913(14) 0.3911(3) 0.038(4) Uani 1 1 d . . . . .
H024 H 1.262763 0.898340 0.379480 0.045 Uiso 1 1 calc R U . . .
C025 C 1.3920(13) 0.8601(15) 0.2721(3) 0.040(4) Uani 1 1 d . . . . .
H025 H 1.392394 0.908764 0.261227 0.048 Uiso 1 1 calc R U . . .
C026 C 0.8543(13) 0.6343(14) 0.2213(2) 0.030(3) Uani 1 1 d . . . . .
H026 H 0.902682 0.699227 0.229433 0.036 Uiso 1 1 calc R U . . .
C027 C 0.0198(15) 0.5250(18) 0.3660(3) 0.045(5) Uani 1 1 d . . . . .
H027 H -0.044755 0.527319 0.361184 0.054 Uiso 1 1 calc R U . . .
C028 C 1.0472(15) 0.2733(12) 0.2953(3) 0.032(4) Uani 1 1 d . . . . .
H028 H 1.108336 0.336894 0.288723 0.039 Uiso 1 1 calc R U . . .
C029 C 0.8246(14) 1.0738(13) 0.4139(2) 0.031(3) Uani 1 1 d . . . . .
H029 H 0.853285 1.141728 0.405946 0.037 Uiso 1 1 calc R U . . .
C030 C 0.5623(13) 0.2769(14) 0.2565(3) 0.032(3) Uani 1 1 d . . . . .
H030 H 0.486026 0.253480 0.250585 0.039 Uiso 1 1 calc R U . . .
C031 C 1.1870(14) 0.5992(15) 0.3011(2) 0.035(4) Uani 1 1 d . . . . .
H031 H 1.186944 0.553689 0.312552 0.042 Uiso 1 1 calc R U . . .
C032 C 0.6371(15) 0.5206(15) 0.4862(2) 0.036(4) Uani 1 1 d . . . . .
H03B H 0.706064 0.589024 0.490564 0.055 Uiso 1 1 calc R U . . .
H03C H 0.625705 0.457653 0.495335 0.055 Uiso 1 1 calc R U . . .
H03F H 0.572642 0.532507 0.487626 0.055 Uiso 1 1 calc R U . . .
C033 C 0.9712(13) 0.7526(13) 0.3929(2) 0.030(3) Uani 1 1 d . . . . .
C034 C 0.6986(13) 0.5400(14) 0.1968(2) 0.032(3) Uani 1 1 d . . . . .
H034 H 0.640969 0.540125 0.188439 0.038 Uiso 1 1 calc R U . . .
C035 C 0.2945(12) 0.4411(11) 0.4042(2) 0.024(3) Uani 1 1 d . . . . .
C036 C 0.7987(17) 0.1086(14) 0.3560(2) 0.041(4) Uani 1 1 d . . . . .
H036 H 0.775198 0.116741 0.369823 0.049 Uiso 1 1 calc R U . . .
C037 C 0.4564(14) 0.6105(13) 0.4496(2) 0.030(3) Uani 1 1 d . . . . .
C038 C 0.5309(14) 0.5543(16) 0.3203(2) 0.036(4) Uani 1 1 d . . . . .
H038 H 0.599994 0.593580 0.312687 0.043 Uiso 1 1 calc R U . . .
C039 C 1.0705(12) 0.8486(11) 0.3985(2) 0.024(3) Uani 1 1 d . . . . .
C040 C 1.2469(14) 1.0747(15) 0.2793(3) 0.042(4) Uani 1 1 d . . . . .
H040 H 1.265823 1.105782 0.293272 0.050 Uiso 1 1 calc R U . . .
C041 C 1.0294(14) 0.9557(13) 0.3717(2) 0.031(3) Uani 1 1 d . . . . .
C042 C 0.3414(14) 0.5710(14) 0.4540(2) 0.038(4) Uani 1 1 d . . . . .
H042 H 0.283215 0.522356 0.444489 0.045 Uiso 1 1 calc R U . . .
C043 C 0.9402(14) -0.0148(14) 0.1935(3) 0.036(4) Uani 1 1 d . . . . .
H043 H 0.913759 -0.091056 0.189695 0.043 Uiso 1 1 calc R U . . .
C044 C 1.1572(15) 0.9358(15) 0.2175(3) 0.038(4) Uani 1 1 d . . . . .
H044 H 1.150707 0.977834 0.206142 0.046 Uiso 1 1 calc R U . . .
C045 C 0.0960(14) 0.3806(13) 0.4072(3) 0.037(4) Uani 1 1 d . . . . .
H045 H 0.025616 0.335932 0.414148 0.044 Uiso 1 1 calc R U . . .
C046 C 0.6203(16) 0.3993(17) 0.2632(3) 0.049(5) Uani 1 1 d . . . . .
H04 H 0.574409 0.409853 0.273903 0.074 Uiso 1 1 calc R U . . .
H H 0.629786 0.446333 0.250722 0.074 Uiso 1 1 calc R U . . .
HA H 0.694339 0.420909 0.269235 0.074 Uiso 1 1 calc R U . . .
C047 C 1.3943(14) 0.7246(15) 0.3050(3) 0.038(4) Uani 1 1 d . . . . .
H047 H 1.396085 0.680196 0.316427 0.046 Uiso 1 1 calc R U . . .
C048 C 0.5338(16) 0.2163(16) 0.3920(3) 0.049(5) Uani 1 1 d . . . . .
H04N H 0.553277 0.291681 0.387023 0.073 Uiso 1 1 calc R U . . .
H04O H 0.455074 0.175935 0.396699 0.073 Uiso 1 1 calc R U . . .
H04P H 0.544109 0.174658 0.380360 0.073 Uiso 1 1 calc R U . . .
C049 C 1.3908(17) 0.2578(18) 0.1981(3) 0.048(5) Uani 1 1 d . . . . .
H1 H 1.405593 0.262337 0.213467 0.072 Uiso 1 1 calc R U . . .
HB H 1.452660 0.257082 0.190402 0.072 Uiso 1 1 calc R U . . .
HC H 1.320006 0.188590 0.194950 0.072 Uiso 1 1 calc R U . . .
C2 C 0.037(4) 0.203(4) 0.4725(9) 0.041(7) Uani 0.47(3) 1 d D U P A 1
C3 C 0.132(4) 0.288(4) 0.4861(8) 0.049(6) Uani 0.47(3) 1 d D U P A 1
C4 C 0.099(4) 0.353(4) 0.5012(8) 0.049(6) Uani 0.47(3) 1 d D U P A 1
C5 C 0.186(4) 0.415(4) 0.5180(7) 0.050(7) Uani 0.47(3) 1 d D U P A 1
C6 C 0.178(4) 0.503(4) 0.5308(7) 0.052(8) Uani 0.47(3) 1 d D U P A 1
C7 C 0.276(3) 0.566(3) 0.5459(6) 0.045(7) Uani 0.47(3) 1 d D U P A 1
C1 C 0.044(3) 0.100(3) 0.4540(6) 0.056(8) Uani 0.53(3) 1 d D U P A 2
C8 C 0.017(4) 0.172(4) 0.4687(8) 0.051(7) Uani 0.53(3) 1 d D U P A 2
C9 C 0.112(4) 0.254(3) 0.4824(7) 0.051(6) Uani 0.53(3) 1 d D U P A 2
C10 C 0.090(4) 0.320(4) 0.4987(7) 0.048(6) Uani 0.53(3) 1 d D U P A 2
C11 C 0.186(4) 0.384(4) 0.5142(7) 0.050(7) Uani 0.53(3) 1 d D U P A 2
C12 C 0.169(3) 0.461(3) 0.5286(6) 0.040(7) Uani 0.53(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 Cl1 2.406(3) . ?
Ir01 P005 2.307(4) . ?
Ir01 Si1 2.339(4) . ?
Ir01 Si2 2.310(4) . ?
Ir01 P00A 2.309(4) . ?
Ir02 Cl00 2.405(3) . ?
Ir02 P006 2.304(3) . ?
Ir02 Si00 2.309(4) . ?
Ir02 P008 2.310(4) . ?
Ir02 Si3 2.342(4) . ?
P005 C02Q 1.862(15) . ?
P005 C02C 1.842(14) . ?
P005 C037 1.815(16) . ?
P006 C04H 1.851(14) . ?
P006 C010 1.824(14) . ?
P006 C017 1.820(14) . ?
Si00 C01E 1.891(14) . ?
Si00 C02A 1.923(17) . ?
Si00 C012 1.876(16) . ?
P008 C00N 1.806(15) . ?
P008 C00M 1.860(15) . ?
P008 C023 1.838(15) . ?
Si1 C01X 1.893(14) . ?
Si1 C01C 1.888(18) . ?
Si1 C03I 1.929(13) . ?
Si2 C00T 1.881(15) . ?
Si2 C01S 1.907(15) . ?
Si2 C032 1.909(16) . ?
Si3 C01L 1.883(17) . ?
Si3 C04A 1.934(14) . ?
Si3 C018 1.892(15) . ?
P00A C00X 1.870(14) . ?
P00A C00L 1.794(15) . ?
P00A C01J 1.854(14) . ?
O00E C03X 1.453(16) . ?
O00E C013 1.391(17) . ?
O00D C01R 1.376(18) . ?
O00D C03G 1.432(17) . ?
O00F C00J 1.363(17) . ?
O00F C03E 1.429(18) . ?
O00G C00Q 1.366(18) . ?
O00G C030 1.426(18) . ?
C00X H00A 0.9900 . ?
C00X H00B 0.9900 . ?
C00X C00S 1.48(2) . ?
C00W H00W 0.9500 . ?
C00W C026 1.39(2) . ?
C00W C034 1.37(2) . ?
C00L C01P 1.43(2) . ?
C00L C01S 1.40(2) . ?
C00K C00V 1.52(2) . ?
C00K C01I 1.32(2) . ?
C00K C02Z 1.459(18) . ?
C00N C02A 1.38(2) . ?
C00N C026 1.40(2) . ?
C00H H00H 0.9500 . ?
C00H C00Y 1.37(2) . ?
C00H C029 1.39(2) . ?
C00I H00I 0.9500 . ?
C00I C01K 1.38(2) . ?
C00I C015 1.39(2) . ?
C00U H00U 0.9500 . ?
C00U C02Z 1.40(2) . ?
C00U C022 1.37(2) . ?
C00T C00J 1.42(2) . ?
C00T C02B 1.38(2) . ?
C00O H00O 0.9500 . ?
C00O C02P 1.39(2) . ?
C00O C031 1.37(2) . ?
C00P H00P 0.9500 . ?
C00P C035 1.395(19) . ?
C00P C045 1.38(2) . ?
C00M H00C 0.9900 . ?
C00M H00D 0.9900 . ?
C00M C03F 1.47(2) . ?
C00V C01T 1.42(2) . ?
C00V C02L 1.393(19) . ?
C00Y H00Y 0.9500 . ?
C00Y C03I 1.419(19) . ?
C00Z C01B 1.43(2) . ?
C00Z C03P 1.40(2) . ?
C00Z C045 1.41(3) . ?
C00J C03S 1.39(2) . ?
C00R C00S 1.38(2) . ?
C00R C02U 1.43(2) . ?
C00R C039 1.50(2) . ?
C00Q C01E 1.42(2) . ?
C00Q C03M 1.40(2) . ?
C00S C01W 1.41(2) . ?
C01J H01A 0.9900 . ?
C01J H01B 0.9900 . ?
C01J C033 1.49(2) . ?
C01P H01P 0.9500 . ?
C01P C02V 1.35(2) . ?
C01V H01V 0.9500 . ?
C01V C02N 1.39(3) . ?
C01V C02R 1.37(3) . ?
C01X H01C 0.9800 . ?
C01X H01D 0.9800 . ?
C01X H01E 0.9800 . ?
C01M C02P 1.37(2) . ?
C01M C02D 1.41(2) . ?
C01M C019 1.51(2) . ?
C01T C01H 1.43(2) . ?
C01T C03U 1.42(2) . ?
C01Z C01B 1.43(2) . ?
C01Z C011 1.50(2) . ?
C01Z C035 1.39(2) . ?
C01Y H01Y 0.9500 . ?
C01Y C01W 1.39(2) . ?
C01Y C01U 1.39(2) . ?
C01W H01W 0.9500 . ?
C01U C01D 1.42(2) . ?
C01U C02U 1.45(2) . ?
C01R C03I 1.39(2) . ?
C01R C04D 1.39(2) . ?
C01S C02F 1.419(18) . ?
C01O H01O 0.9500 . ?
C01O C02J 1.40(2) . ?
C01O C028 1.39(2) . ?
C01Q H01Q 0.9500 . ?
C01Q C01C 1.40(2) . ?
C01Q C04G 1.40(2) . ?
C01A H01F 0.9500 . ?
C01A C014 1.38(2) . ?
C01A C041 1.40(2) . ?
C01N H01N 0.9500 . ?
C01N C04F 1.39(3) . ?
C01N C025 1.35(2) . ?
C01L C02G 1.41(2) . ?
C01L C017 1.43(2) . ?
C01K C03L 1.41(2) . ?
C01I C010 1.511(19) . ?
C01I C028 1.45(2) . ?
C01H C02R 1.41(2) . ?
C01H C021 1.40(3) . ?
C01G H01G 0.9500 . ?
C01G C03Z 1.43(2) . ?
C01G C020 1.35(2) . ?
C01F C02Y 1.42(2) . ?
C01F C02E 1.44(2) . ?
C01F C019 1.42(2) . ?
C01B C02M 1.43(2) . ?
C01E C02K 1.38(2) . ?
C01D H01H 0.9500 . ?
C01D C03W 1.34(3) . ?
C01C C037 1.41(2) . ?
C02M H02M 0.9500 . ?
C02M C03A 1.35(2) . ?
C02N H02N 0.9500 . ?
C02N C03U 1.38(2) . ?
C02Q H02A 0.9900 . ?
C02Q H02B 0.9900 . ?
C02Q C035 1.51(2) . ?
C02W H02W 0.9500 . ?
C02W C02V 1.38(2) . ?
C02W C02F 1.37(2) . ?
C02X C02C 1.505(19) . ?
C02X C03O 1.427(19) . ?
C02X C011 1.35(2) . ?
C02S H02S 0.9500 . ?
C02S C02J 1.40(2) . ?
C02S C036 1.35(3) . ?
C02V H02V 0.9500 . ?
C02T C03Z 1.41(2) . ?
C02T C03H 1.42(2) . ?
C02T C038 1.43(2) . ?
C02R H02R 0.9500 . ?
C02U C024 1.42(2) . ?
C02P C023 1.52(2) . ?
C02O H02O 0.9500 . ?
C02O C03N 1.39(2) . ?
C02O C04I 1.39(3) . ?
C02Y H02Y 0.9500 . ?
C02Y C040 1.36(3) . ?
C02Z C02J 1.43(2) . ?
C02L C04H 1.52(2) . ?
C02L C016 1.40(2) . ?
C02K H02K 0.9500 . ?
C02K C04L 1.37(2) . ?
C02C H02C 0.9900 . ?
C02C H02D 0.9900 . ?
C02F H02F 0.9500 . ?
C02H C03N 1.41(2) . ?
C02H C039 1.431(19) . ?
C02H C041 1.44(2) . ?
C02I H02I 0.9500 . ?
C02I C02A 1.41(2) . ?
C02I C034 1.40(2) . ?
C02E C03B 1.41(2) . ?
C02E C044 1.43(2) . ?
C02G H02G 0.9500 . ?
C02G C04B 1.37(2) . ?
C02D C03Q 1.41(2) . ?
C02D C025 1.43(2) . ?
C02B H02E 0.9500 . ?
C02B C04K 1.39(2) . ?
C03D H03D 0.9500 . ?
C03D C020 1.42(2) . ?
C03D C038 1.36(2) . ?
C03C C03X 1.53(2) . ?
C03T H03T 0.9500 . ?
C03T C03S 1.39(3) . ?
C03T C04K 1.38(3) . ?
C03L C013 1.37(2) . ?
C03P H03P 0.9500 . ?
C03P C027 1.36(3) . ?
C03N H03N 0.9500 . ?
C03K H03K 0.9500 . ?
C03K C03W 1.41(3) . ?
C03K C024 1.34(3) . ?
C03J H03J 0.9500 . ?
C03J C03F 1.42(2) . ?
C03J C044 1.35(2) . ?
C03Z C011 1.474(19) . ?
C03W H03W 0.9500 . ?
C03S H03S 0.9500 . ?
C03G H03G 1.0000 . ?
C03G C04T 1.52(3) . ?
C03G C04E 1.51(2) . ?
C03V H03V 0.9500 . ?
C03V C017 1.42(2) . ?
C03V C043 1.39(2) . ?
C03Y H03Y 0.9500 . ?
C03Y C04G 1.37(2) . ?
C03Y C042 1.41(2) . ?
C03O H03O 0.9500 . ?
C03O C03H 1.39(2) . ?
C03X C049 1.51(3) . ?
C03U H03U 0.9500 . ?
C03M H03M 0.9500 . ?
C03M C04J 1.39(3) . ?
C03R H03R 0.9500 . ?
C03R C04I 1.37(3) . ?
C03R C041 1.40(2) . ?
C03H H03H 0.9500 . ?
C03Q C031 1.44(2) . ?
C03Q C047 1.42(2) . ?
C03B H03I 0.9500 . ?
C03B C04C 1.38(3) . ?
C03F C019 1.38(2) . ?
C03A H03A 0.9500 . ?
C03A C027 1.42(3) . ?
C03E H03E 1.0000 . ?
C03E C04R 1.53(3) . ?
C03E C048 1.51(2) . ?
C04R H04A 0.9800 . ?
C04R H04B 0.9800 . ?
C04R H04C 0.9800 . ?
C04T H04D 0.9800 . ?
C04T H04E 0.9800 . ?
C04T H04F 0.9800 . ?
C04I H04I 0.9500 . ?
C04M H04Q 0.9800 . ?
C04M H04R 0.9800 . ?
C04M H04S 0.9800 . ?
C04M C030 1.52(3) . ?
C04L H04T 0.9500 . ?
C04L C04J 1.40(3) . ?
C04H H04U 0.9900 . ?
C04H H04V 0.9900 . ?
C04J H04W 0.9500 . ?
C04K H04K 0.9500 . ?
C04G H04G 0.9500 . ?
C04F H04X 0.9500 . ?
C04F C047 1.37(3) . ?
C04E H04H 0.9800 . ?
C04E H04J 0.9800 . ?
C04E H04L 0.9800 . ?
C04D H04M 0.9500 . ?
C04D C029 1.38(2) . ?
C04C H04Y 0.9500 . ?
C04C C040 1.41(3) . ?
C04A C013 1.41(2) . ?
C04A C015 1.385(19) . ?
C04B H04Z 0.9500 . ?
C04B C043 1.39(2) . ?
C010 H01I 0.9900 . ?
C010 H01J 0.9900 . ?
C012 H01K 0.9800 . ?
C012 H01L 0.9800 . ?
C012 H01M 0.9800 . ?
C014 H014 0.9500 . ?
C014 C033 1.43(2) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C021 1.38(3) . ?
C018 H01R 0.9800 . ?
C018 H01S 0.9800 . ?
C018 H01T 0.9800 . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C036 1.41(2) . ?
C023 H02H 0.9900 . ?
C023 H02J 0.9900 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C030 H030 1.0000 . ?
C030 C046 1.51(2) . ?
C031 H031 0.9500 . ?
C032 H03B 0.9800 . ?
C032 H03C 0.9800 . ?
C032 H03F 0.9800 . ?
C033 C039 1.38(2) . ?
C034 H034 0.9500 . ?
C036 H036 0.9500 . ?
C037 C042 1.41(2) . ?
C038 H038 0.9500 . ?
C040 H040 0.9500 . ?
C042 H042 0.9500 . ?
C043 H043 0.9500 . ?
C044 H044 0.9500 . ?
C045 H045 0.9500 . ?
C046 H04 0.9800 . ?
C046 H 0.9800 . ?
C046 HA 0.9800 . ?
C047 H047 0.9500 . ?
C048 H04N 0.9800 . ?
C048 H04O 0.9800 . ?
C048 H04P 0.9800 . ?
C049 H1 0.9800 . ?
C049 HB 0.9800 . ?
C049 HC 0.9800 . ?
C2 C3 1.499(19) . ?
C3 C4 1.515(19) . ?
C4 C5 1.498(19) . ?
C5 C6 1.494(19) . ?
C6 C7 1.513(19) . ?
C1 C8 1.516(19) . ?
C8 C9 1.495(19) . ?
C9 C10 1.499(18) . ?
C10 C11 1.516(19) . ?
C11 C12 1.503(19) . ?

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
P005 Ir01 Cl1 87.17(12) . . ?
P005 Ir01 Si1 81.06(14) . . ?
P005 Ir01 Si2 98.26(13) . . ?
P005 Ir01 P00A 175.68(12) . . ?
Si1 Ir01 Cl1 155.92(13) . . ?
Si2 Ir01 Cl1 115.60(12) . . ?
Si2 Ir01 Si1 87.00(13) . . ?
P00A Ir01 Cl1 90.75(12) . . ?
P00A Ir01 Si1 99.49(14) . . ?
P00A Ir01 Si2 86.05(13) . . ?
P006 Ir02 Cl00 87.16(12) . . ?
P006 Ir02 Si00 98.27(13) . . ?
P006 Ir02 P008 175.59(12) . . ?
P006 Ir02 Si3 81.08(14) . . ?
Si00 Ir02 Cl00 115.45(13) . . ?
Si00 Ir02 P008 86.12(13) . . ?
Si00 Ir02 Si3 86.95(13) . . ?
P008 Ir02 Cl00 90.71(12) . . ?
P008 Ir02 Si3 99.50(14) . . ?
Si3 Ir02 Cl00 156.09(13) . . ?
C02Q P005 Ir01 116.8(5) . . ?
C02C P005 Ir01 112.2(6) . . ?
C02C P005 C02Q 101.1(7) . . ?
C037 P005 Ir01 111.2(5) . . ?
C037 P005 C02Q 112.2(7) . . ?
C037 P005 C02C 102.1(7) . . ?
C04H P006 Ir02 116.6(5) . . ?
C010 P006 Ir02 112.8(5) . . ?
C010 P006 C04H 101.3(7) . . ?
C017 P006 Ir02 111.7(5) . . ?
C017 P006 C04H 112.0(6) . . ?
C017 P006 C010 100.9(7) . . ?
C01E Si00 Ir02 112.1(5) . . ?
C01E Si00 C02A 109.4(6) . . ?
C02A Si00 Ir02 104.4(4) . . ?
C012 Si00 Ir02 125.5(5) . . ?
C012 Si00 C01E 101.4(7) . . ?
C012 Si00 C02A 103.2(7) . . ?
C00N P008 Ir02 109.2(5) . . ?
C00N P008 C00M 106.8(7) . . ?
C00N P008 C023 105.3(7) . . ?
C00M P008 Ir02 118.8(5) . . ?
C023 P008 Ir02 116.1(5) . . ?
C023 P008 C00M 99.4(7) . . ?
C01X Si1 Ir01 127.8(5) . . ?
C01X Si1 C03I 102.8(6) . . ?
C01C Si1 Ir01 106.1(5) . . ?
C01C Si1 C01X 106.9(7) . . ?
C01C Si1 C03I 106.5(7) . . ?
C03I Si1 Ir01 105.2(4) . . ?
C00T Si2 Ir01 112.3(5) . . ?
C00T Si2 C01S 109.0(6) . . ?
C00T Si2 C032 101.7(7) . . ?
C01S Si2 Ir01 104.5(4) . . ?
C01S Si2 C032 103.4(7) . . ?
C032 Si2 Ir01 125.1(5) . . ?
C01L Si3 Ir02 105.7(5) . . ?
C01L Si3 C04A 108.5(6) . . ?
C01L Si3 C018 107.2(7) . . ?
C04A Si3 Ir02 104.6(5) . . ?
C018 Si3 Ir02 127.2(5) . . ?
C018 Si3 C04A 102.5(7) . . ?
C00X P00A Ir01 118.4(5) . . ?
C00L P00A Ir01 109.3(5) . . ?
C00L P00A C00X 107.5(6) . . ?
C00L P00A C01J 105.3(7) . . ?
C01J P00A Ir01 116.0(5) . . ?
C01J P00A C00X 99.2(7) . . ?
C013 O00E C03X 118.8(11) . . ?
C01R O00D C03G 119.2(11) . . ?
C00J O00F C03E 119.6(12) . . ?
C00Q O00G C030 120.4(12) . . ?
P00A C00X H00A 108.6 . . ?
P00A C00X H00B 108.6 . . ?
H00A C00X H00B 107.5 . . ?
C00S C00X P00A 114.9(10) . . ?
C00S C00X H00A 108.6 . . ?
C00S C00X H00B 108.6 . . ?
C026 C00W H00W 119.0 . . ?
C034 C00W H00W 119.0 . . ?
C034 C00W C026 122.0(15) . . ?
C01P C00L P00A 123.5(11) . . ?
C01S C00L P00A 116.7(11) . . ?
C01S C00L C01P 119.7(13) . . ?
C01I C00K C00V 119.6(12) . . ?
C01I C00K C02Z 122.7(13) . . ?
C02Z C00K C00V 117.7(13) . . ?
C02A C00N P008 116.8(12) . . ?
C02A C00N C026 120.8(14) . . ?
C026 C00N P008 122.3(11) . . ?
C00Y C00H H00H 120.5 . . ?
C00Y C00H C029 119.0(14) . . ?
C029 C00H H00H 120.5 . . ?
C01K C00I H00I 120.2 . . ?
C01K C00I C015 119.6(13) . . ?
C015 C00I H00I 120.2 . . ?
C02Z C00U H00U 119.4 . . ?
C022 C00U H00U 119.4 . . ?
C022 C00U C02Z 121.3(14) . . ?
C00J C00T Si2 121.2(11) . . ?
C02B C00T Si2 122.2(12) . . ?
C02B C00T C00J 116.3(13) . . ?
C02P C00O H00O 120.6 . . ?
C031 C00O H00O 120.6 . . ?
C031 C00O C02P 118.8(15) . . ?
C035 C00P H00P 119.3 . . ?
C045 C00P H00P 119.3 . . ?
C045 C00P C035 121.4(15) . . ?
P008 C00M H00C 108.4 . . ?
P008 C00M H00D 108.4 . . ?
H00C C00M H00D 107.4 . . ?
C03F C00M P008 115.7(11) . . ?
C03F C00M H00C 108.4 . . ?
C03F C00M H00D 108.4 . . ?
C01T C00V C00K 120.2(12) . . ?
C02L C00V C00K 119.6(13) . . ?
C02L C00V C01T 120.1(14) . . ?
C00H C00Y H00Y 119.0 . . ?
C00H C00Y C03I 122.0(14) . . ?
C03I C00Y H00Y 119.0 . . ?
C03P C00Z C01B 118.5(16) . . ?
C03P C00Z C045 122.3(16) . . ?
C045 C00Z C01B 119.2(14) . . ?
O00F C00J C00T 115.8(13) . . ?
O00F C00J C03S 123.3(14) . . ?
C03S C00J C00T 120.8(14) . . ?
C00S C00R C02U 120.7(14) . . ?
C00S C00R C039 120.0(14) . . ?
C02U C00R C039 119.2(13) . . ?
O00G C00Q C01E 116.1(12) . . ?
O00G C00Q C03M 122.5(14) . . ?
C03M C00Q C01E 121.3(14) . . ?
C00R C00S C00X 120.5(14) . . ?
C00R C00S C01W 119.5(15) . . ?
C01W C00S C00X 120.0(14) . . ?
P00A C01J H01A 109.5 . . ?
P00A C01J H01B 109.5 . . ?
H01A C01J H01B 108.1 . . ?
C033 C01J P00A 110.7(10) . . ?
C033 C01J H01A 109.5 . . ?
C033 C01J H01B 109.5 . . ?
C00L C01P H01P 120.3 . . ?
C02V C01P C00L 119.4(14) . . ?
C02V C01P H01P 120.3 . . ?
C02N C01V H01V 121.1 . . ?
C02R C01V H01V 121.1 . . ?
C02R C01V C02N 117.9(17) . . ?
Si1 C01X H01C 109.5 . . ?
Si1 C01X H01D 109.5 . . ?
Si1 C01X H01E 109.5 . . ?
H01C C01X H01D 109.5 . . ?
H01C C01X H01E 109.5 . . ?
H01D C01X H01E 109.5 . . ?
C02P C01M C02D 119.5(13) . . ?
C02P C01M C019 117.5(12) . . ?
C02D C01M C019 122.9(13) . . ?
C00V C01T C01H 119.5(14) . . ?
C03U C01T C00V 122.2(14) . . ?
C03U C01T C01H 118.2(14) . . ?
C01B C01Z C011 119.3(13) . . ?
C035 C01Z C01B 119.3(13) . . ?
C035 C01Z C011 121.2(13) . . ?
C01W C01Y H01Y 120.1 . . ?
C01W C01Y C01U 119.9(15) . . ?
C01U C01Y H01Y 120.1 . . ?
C00S C01W H01W 119.1 . . ?
C01Y C01W C00S 121.7(15) . . ?
C01Y C01W H01W 119.1 . . ?
C01Y C01U C01D 121.7(16) . . ?
C01Y C01U C02U 119.5(14) . . ?
C01D C01U C02U 118.7(16) . . ?
O00D C01R C03I 114.8(13) . . ?
O00D C01R C04D 123.5(13) . . ?
C03I C01R C04D 121.6(13) . . ?
C00L C01S Si2 119.7(10) . . ?
C00L C01S C02F 118.5(13) . . ?
C02F C01S Si2 121.8(11) . . ?
C02J C01O H01O 119.3 . . ?
C028 C01O H01O 119.3 . . ?
C028 C01O C02J 121.3(15) . . ?
C01C C01Q H01Q 118.9 . . ?
C04G C01Q H01Q 118.9 . . ?
C04G C01Q C01C 122.2(15) . . ?
C014 C01A H01F 119.3 . . ?
C014 C01A C041 121.4(14) . . ?
C041 C01A H01F 119.3 . . ?
C04F C01N H01N 119.3 . . ?
C025 C01N H01N 119.3 . . ?
C025 C01N C04F 121.3(18) . . ?
C02G C01L Si3 127.3(12) . . ?
C02G C01L C017 113.9(14) . . ?
C017 C01L Si3 118.6(11) . . ?
C00I C01K C03L 119.6(14) . . ?
C00K C01I C010 121.4(13) . . ?
C00K C01I C028 119.5(14) . . ?
C028 C01I C010 119.0(13) . . ?
C02R C01H C01T 118.6(15) . . ?
C021 C01H C01T 118.9(15) . . ?
C021 C01H C02R 122.5(15) . . ?
C03Z C01G H01G 119.4 . . ?
C020 C01G H01G 119.4 . . ?
C020 C01G C03Z 121.2(15) . . ?
C02Y C01F C02E 116.9(16) . . ?
C019 C01F C02Y 123.4(16) . . ?
C019 C01F C02E 119.7(14) . . ?
C00Z C01B C01Z 119.5(14) . . ?
C00Z C01B C02M 118.1(13) . . ?
C01Z C01B C02M 122.4(14) . . ?
C00Q C01E Si00 120.6(11) . . ?
C02K C01E Si00 123.0(12) . . ?
C02K C01E C00Q 116.0(13) . . ?
C01U C01D H01H 118.9 . . ?
C03W C01D C01U 122.1(17) . . ?
C03W C01D H01H 118.9 . . ?
C01Q C01C Si1 125.8(12) . . ?
C01Q C01C C037 115.9(15) . . ?
C037 C01C Si1 118.3(12) . . ?
C01B C02M H02M 119.5 . . ?
C03A C02M C01B 121.0(15) . . ?
C03A C02M H02M 119.5 . . ?
C01V C02N H02N 118.9 . . ?
C03U C02N C01V 122.3(19) . . ?
C03U C02N H02N 118.9 . . ?
P005 C02Q H02A 108.7 . . ?
P005 C02Q H02B 108.7 . . ?
H02A C02Q H02B 107.6 . . ?
C035 C02Q P005 114.3(10) . . ?
C035 C02Q H02A 108.7 . . ?
C035 C02Q H02B 108.7 . . ?
C02V C02W H02W 119.9 . . ?
C02F C02W H02W 119.9 . . ?
C02F C02W C02V 120.1(13) . . ?
C03O C02X C02C 119.2(14) . . ?
C011 C02X C02C 118.3(12) . . ?
C011 C02X C03O 122.5(13) . . ?
C02J C02S H02S 118.6 . . ?
C036 C02S H02S 118.6 . . ?
C036 C02S C02J 122.8(15) . . ?
C01P C02V C02W 121.8(14) . . ?
C01P C02V H02V 119.1 . . ?
C02W C02V H02V 119.1 . . ?
C03Z C02T C03H 121.0(13) . . ?
C03Z C02T C038 117.7(15) . . ?
C03H C02T C038 121.3(14) . . ?
C01V C02R C01H 122.9(16) . . ?
C01V C02R H02R 118.6 . . ?
C01H C02R H02R 118.6 . . ?
C00R C02U C01U 118.6(14) . . ?
C024 C02U C00R 124.9(16) . . ?
C024 C02U C01U 116.4(15) . . ?
C00O C02P C023 116.7(14) . . ?
C01M C02P C00O 122.2(14) . . ?
C01M C02P C023 121.1(13) . . ?
C03N C02O H02O 119.7 . . ?
C03N C02O C04I 120.6(18) . . ?
C04I C02O H02O 119.7 . . ?
C01F C02Y H02Y 119.1 . . ?
C040 C02Y C01F 122(2) . . ?
C040 C02Y H02Y 119.1 . . ?
C00U C02Z C00K 124.1(13) . . ?
C00U C02Z C02J 118.5(12) . . ?
C02J C02Z C00K 117.4(13) . . ?
C00V C02L C04H 121.6(12) . . ?
C00V C02L C016 119.0(14) . . ?
C016 C02L C04H 119.4(13) . . ?
C01E C02K H02K 117.7 . . ?
C04L C02K C01E 124.6(16) . . ?
C04L C02K H02K 117.7 . . ?
P005 C02C H02C 108.7 . . ?
P005 C02C H02D 108.7 . . ?
C02X C02C P005 114.1(10) . . ?
C02X C02C H02C 108.7 . . ?
C02X C02C H02D 108.7 . . ?
H02C C02C H02D 107.6 . . ?
C01S C02F H02F 119.8 . . ?
C02W C02F C01S 120.4(13) . . ?
C02W C02F H02F 119.8 . . ?
C01O C02J C02S 122.9(15) . . ?
C01O C02J C02Z 119.1(13) . . ?
C02S C02J C02Z 117.9(14) . . ?
C03N C02H C039 121.9(14) . . ?
C03N C02H C041 119.3(14) . . ?
C039 C02H C041 118.8(14) . . ?
C02A C02I H02I 119.5 . . ?
C034 C02I H02I 119.5 . . ?
C034 C02I C02A 121.0(14) . . ?
C03B C02E C01F 120.6(16) . . ?
C03B C02E C044 120.5(15) . . ?
C044 C02E C01F 118.9(14) . . ?
C01L C02G H02G 117.8 . . ?
C04B C02G C01L 124.5(15) . . ?
C04B C02G H02G 117.8 . . ?
C01M C02D C025 122.4(15) . . ?
C03Q C02D C01M 120.0(14) . . ?
C03Q C02D C025 117.6(14) . . ?
C00T C02B H02E 118.2 . . ?
C00T C02B C04K 123.5(15) . . ?
C04K C02B H02E 118.2 . . ?
C00N C02A Si00 119.8(11) . . ?
C00N C02A C02I 118.6(15) . . ?
C02I C02A Si00 121.7(11) . . ?
C020 C03D H03D 119.9 . . ?
C038 C03D H03D 119.9 . . ?
C038 C03D C020 120.2(14) . . ?
C03S C03T H03T 119.9 . . ?
C04K C03T H03T 119.9 . . ?
C04K C03T C03S 120.2(16) . . ?
C013 C03L C01K 119.5(13) . . ?
C00Z C03P H03P 118.6 . . ?
C027 C03P C00Z 122.7(17) . . ?
C027 C03P H03P 118.6 . . ?
C02O C03N C02H 119.6(17) . . ?
C02O C03N H03N 120.2 . . ?
C02H C03N H03N 120.2 . . ?
C03W C03K H03K 119.3 . . ?
C024 C03K H03K 119.3 . . ?
C024 C03K C03W 121.3(18) . . ?
C03F C03J H03J 118.3 . . ?
C044 C03J H03J 118.3 . . ?
C044 C03J C03F 123.5(16) . . ?
C01G C03Z C011 122.6(14) . . ?
C02T C03Z C01G 119.7(13) . . ?
C02T C03Z C011 117.7(14) . . ?
C01D C03W C03K 119.1(17) . . ?
C01D C03W H03W 120.5 . . ?
C03K C03W H03W 120.5 . . ?
C00J C03S C03T 120.4(16) . . ?
C00J C03S H03S 119.8 . . ?
C03T C03S H03S 119.8 . . ?
O00D C03G H03G 109.3 . . ?
O00D C03G C04T 111.2(13) . . ?
O00D C03G C04E 106.4(12) . . ?
C04T C03G H03G 109.3 . . ?
C04E C03G H03G 109.3 . . ?
C04E C03G C04T 111.3(15) . . ?
C017 C03V H03V 122.0 . . ?
C043 C03V H03V 122.0 . . ?
C043 C03V C017 115.9(15) . . ?
C00Y C03I Si1 119.4(11) . . ?
C01R C03I Si1 123.2(10) . . ?
C01R C03I C00Y 116.9(13) . . ?
C04G C03Y H03Y 118.9 . . ?
C04G C03Y C042 122.3(16) . . ?
C042 C03Y H03Y 118.9 . . ?
C02X C03O H03O 120.5 . . ?
C03H C03O C02X 119.0(15) . . ?
C03H C03O H03O 120.5 . . ?
O00E C03X C03C 105.0(12) . . ?
O00E C03X C049 110.9(13) . . ?
C049 C03X C03C 111.8(15) . . ?
C01T C03U H03U 120.0 . . ?
C02N C03U C01T 120.1(17) . . ?
C02N C03U H03U 120.0 . . ?
C00Q C03M H03M 120.2 . . ?
C04J C03M C00Q 119.6(17) . . ?
C04J C03M H03M 120.2 . . ?
C04I C03R H03R 119.6 . . ?
C04I C03R C041 120.9(16) . . ?
C041 C03R H03R 119.6 . . ?
C02T C03H H03H 119.9 . . ?
C03O C03H C02T 120.2(14) . . ?
C03O C03H H03H 119.9 . . ?
C02D C03Q C031 117.9(14) . . ?
C02D C03Q C047 120.4(16) . . ?
C047 C03Q C031 121.6(15) . . ?
C02E C03B H03I 120.0 . . ?
C04C C03B C02E 120.0(17) . . ?
C04C C03B H03I 120.0 . . ?
C03J C03F C00M 120.1(14) . . ?
C019 C03F C00M 120.8(14) . . ?
C019 C03F C03J 119.0(16) . . ?
C02M C03A H03A 119.7 . . ?
C02M C03A C027 120.7(17) . . ?
C027 C03A H03A 119.7 . . ?
O00F C03E H03E 110.2 . . ?
O00F C03E C04R 103.0(13) . . ?
O00F C03E C048 111.4(14) . . ?
C04R C03E H03E 110.2 . . ?
C048 C03E H03E 110.2 . . ?
C048 C03E C04R 111.6(15) . . ?
C03E C04R H04A 109.5 . . ?
C03E C04R H04B 109.5 . . ?
C03E C04R H04C 109.5 . . ?
H04A C04R H04B 109.5 . . ?
H04A C04R H04C 109.5 . . ?
H04B C04R H04C 109.5 . . ?
C03G C04T H04D 109.5 . . ?
C03G C04T H04E 109.5 . . ?
C03G C04T H04F 109.5 . . ?
H04D C04T H04E 109.5 . . ?
H04D C04T H04F 109.5 . . ?
H04E C04T H04F 109.5 . . ?
C02O C04I H04I 119.5 . . ?
C03R C04I C02O 120.9(17) . . ?
C03R C04I H04I 119.5 . . ?
H04Q C04M H04R 109.5 . . ?
H04Q C04M H04S 109.5 . . ?
H04R C04M H04S 109.5 . . ?
C030 C04M H04Q 109.5 . . ?
C030 C04M H04R 109.5 . . ?
C030 C04M H04S 109.5 . . ?
C02K C04L H04T 120.7 . . ?
C02K C04L C04J 118.6(17) . . ?
C04J C04L H04T 120.7 . . ?
P006 C04H H04U 108.6 . . ?
P006 C04H H04V 108.6 . . ?
C02L C04H P006 114.4(10) . . ?
C02L C04H H04U 108.6 . . ?
C02L C04H H04V 108.6 . . ?
H04U C04H H04V 107.6 . . ?
C03M C04J C04L 119.8(17) . . ?
C03M C04J H04W 120.1 . . ?
C04L C04J H04W 120.1 . . ?
C02B C04K H04K 120.7 . . ?
C03T C04K C02B 118.6(16) . . ?
C03T C04K H04K 120.7 . . ?
C01Q C04G H04G 120.2 . . ?
C03Y C04G C01Q 119.6(14) . . ?
C03Y C04G H04G 120.2 . . ?
C01N C04F H04X 119.6 . . ?
C047 C04F C01N 120.7(16) . . ?
C047 C04F H04X 119.6 . . ?
C03G C04E H04H 109.5 . . ?
C03G C04E H04J 109.5 . . ?
C03G C04E H04L 109.5 . . ?
H04H C04E H04J 109.5 . . ?
H04H C04E H04L 109.5 . . ?
H04J C04E H04L 109.5 . . ?
C01R C04D H04M 120.4 . . ?
C029 C04D C01R 119.1(13) . . ?
C029 C04D H04M 120.4 . . ?
C03B C04C H04Y 120.0 . . ?
C03B C04C C040 120.1(17) . . ?
C040 C04C H04Y 120.0 . . ?
C013 C04A Si3 122.6(11) . . ?
C015 C04A Si3 120.8(11) . . ?
C015 C04A C013 116.6(13) . . ?
C02G C04B H04Z 120.7 . . ?
C02G C04B C043 118.5(13) . . ?
C043 C04B H04Z 120.7 . . ?
P006 C010 H01I 108.9 . . ?
P006 C010 H01J 108.9 . . ?
C01I C010 P006 113.5(9) . . ?
C01I C010 H01I 108.9 . . ?
C01I C010 H01J 108.9 . . ?
H01I C010 H01J 107.7 . . ?
C02X C011 C01Z 121.5(12) . . ?
C02X C011 C03Z 119.5(13) . . ?
C03Z C011 C01Z 118.9(13) . . ?
Si00 C012 H01K 109.5 . . ?
Si00 C012 H01L 109.5 . . ?
Si00 C012 H01M 109.5 . . ?
H01K C012 H01L 109.5 . . ?
H01K C012 H01M 109.5 . . ?
H01L C012 H01M 109.5 . . ?
O00E C013 C04A 114.5(12) . . ?
C03L C013 O00E 123.3(13) . . ?
C03L C013 C04A 122.2(13) . . ?
C01A C014 H014 120.1 . . ?
C01A C014 C033 119.7(14) . . ?
C033 C014 H014 120.1 . . ?
C00I C015 H015 118.7 . . ?
C04A C015 C00I 122.5(13) . . ?
C04A C015 H015 118.7 . . ?
C02L C016 H016 119.2 . . ?
C021 C016 C02L 121.6(15) . . ?
C021 C016 H016 119.2 . . ?
C01L C017 P006 112.3(11) . . ?
C03V C017 P006 123.6(11) . . ?
C03V C017 C01L 124.1(14) . . ?
Si3 C018 H01R 109.5 . . ?
Si3 C018 H01S 109.5 . . ?
Si3 C018 H01T 109.5 . . ?
H01R C018 H01S 109.5 . . ?
H01R C018 H01T 109.5 . . ?
H01S C018 H01T 109.5 . . ?
C01F C019 C01M 119.8(13) . . ?
C03F C019 C01M 120.3(13) . . ?
C03F C019 C01F 119.9(14) . . ?
C01G C020 C03D 119.8(15) . . ?
C01G C020 H020 120.1 . . ?
C03D C020 H020 120.1 . . ?
C01H C021 H021 119.8 . . ?
C016 C021 C01H 120.4(16) . . ?
C016 C021 H021 119.8 . . ?
C00U C022 H022 119.8 . . ?
C00U C022 C036 120.4(16) . . ?
C036 C022 H022 119.8 . . ?
P008 C023 H02H 109.2 . . ?
P008 C023 H02J 109.2 . . ?
C02P C023 P008 111.9(10) . . ?
C02P C023 H02H 109.2 . . ?
C02P C023 H02J 109.2 . . ?
H02H C023 H02J 107.9 . . ?
C02U C024 H024 118.9 . . ?
C03K C024 C02U 122.1(18) . . ?
C03K C024 H024 118.9 . . ?
C01N C025 C02D 120.6(18) . . ?
C01N C025 H025 119.7 . . ?
C02D C025 H025 119.7 . . ?
C00W C026 C00N 118.8(15) . . ?
C00W C026 H026 120.6 . . ?
C00N C026 H026 120.6 . . ?
C03P C027 C03A 118.8(15) . . ?
C03P C027 H027 120.6 . . ?
C03A C027 H027 120.6 . . ?
C01O C028 C01I 119.6(15) . . ?
C01O C028 H028 120.2 . . ?
C01I C028 H028 120.2 . . ?
C00H C029 H029 119.4 . . ?
C04D C029 C00H 121.1(14) . . ?
C04D C029 H029 119.4 . . ?
O00G C030 C04M 111.6(14) . . ?
O00G C030 H030 110.2 . . ?
O00G C030 C046 103.4(13) . . ?
C04M C030 H030 110.2 . . ?
C046 C030 C04M 111.2(15) . . ?
C046 C030 H030 110.2 . . ?
C00O C031 C03Q 121.4(15) . . ?
C00O C031 H031 119.3 . . ?
C03Q C031 H031 119.3 . . ?
Si2 C032 H03B 109.5 . . ?
Si2 C032 H03C 109.5 . . ?
Si2 C032 H03F 109.5 . . ?
H03B C032 H03C 109.5 . . ?
H03B C032 H03F 109.5 . . ?
H03C C032 H03F 109.5 . . ?
C014 C033 C01J 118.1(14) . . ?
C039 C033 C01J 121.2(14) . . ?
C039 C033 C014 120.7(13) . . ?
C00W C034 C02I 118.8(14) . . ?
C00W C034 H034 120.6 . . ?
C02I C034 H034 120.6 . . ?
C00P C035 C02Q 118.8(13) . . ?
C01Z C035 C00P 120.1(14) . . ?
C01Z C035 C02Q 121.2(12) . . ?
C02S C036 C022 119.1(14) . . ?
C02S C036 H036 120.4 . . ?
C022 C036 H036 120.4 . . ?
C01C C037 P005 113.1(12) . . ?
C01C C037 C042 124.0(15) . . ?
C042 C037 P005 122.7(12) . . ?
C02T C038 H038 119.3 . . ?
C03D C038 C02T 121.3(15) . . ?
C03D C038 H038 119.3 . . ?
C02H C039 C00R 121.6(13) . . ?
C033 C039 C00R 118.5(13) . . ?
C033 C039 C02H 119.7(14) . . ?
C02Y C040 C04C 120.7(18) . . ?
C02Y C040 H040 119.7 . . ?
C04C C040 H040 119.7 . . ?
C01A C041 C02H 119.3(14) . . ?
C01A C041 C03R 122.1(15) . . ?
C03R C041 C02H 118.6(15) . . ?
C03Y C042 C037 115.9(15) . . ?
C03Y C042 H042 122.0 . . ?
C037 C042 H042 122.0 . . ?
C03V C043 H043 118.5 . . ?
C04B C043 C03V 123.0(16) . . ?
C04B C043 H043 118.5 . . ?
C02E C044 H044 120.5 . . ?
C03J C044 C02E 119.0(15) . . ?
C03J C044 H044 120.5 . . ?
C00P C045 C00Z 120.0(15) . . ?
C00P C045 H045 120.0 . . ?
C00Z C045 H045 120.0 . . ?
C030 C046 H04 109.5 . . ?
C030 C046 H 109.5 . . ?
C030 C046 HA 109.5 . . ?
H04 C046 H 109.5 . . ?
H04 C046 HA 109.5 . . ?
H C046 HA 109.5 . . ?
C03Q C047 H047 120.3 . . ?
C04F C047 C03Q 119.4(16) . . ?
C04F C047 H047 120.3 . . ?
C03E C048 H04N 109.5 . . ?
C03E C048 H04O 109.5 . . ?
C03E C048 H04P 109.5 . . ?
H04N C048 H04O 109.5 . . ?
H04N C048 H04P 109.5 . . ?
H04O C048 H04P 109.5 . . ?
C03X C049 H1 109.5 . . ?
C03X C049 HB 109.5 . . ?
C03X C049 HC 109.5 . . ?
H1 C049 HB 109.5 . . ?
H1 C049 HC 109.5 . . ?
HB C049 HC 109.5 . . ?
C2 C3 C4 115(2) . . ?
C5 C4 C3 113(2) . . ?
C6 C5 C4 119(3) . . ?
C5 C6 C7 113(3) . . ?
C9 C8 C1 116(3) . . ?
C8 C9 C10 119(2) . . ?
C9 C10 C11 114(2) . . ?
C12 C11 C10 113(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir01 P005 C02Q C035 -159.1(8) . . . . ?
Ir01 P005 C02C C02X 75.8(12) . . . . ?
Ir01 P005 C037 C01C 24.4(13) . . . . ?
Ir01 P005 C037 C042 -161.1(12) . . . . ?
Ir01 Si1 C01C C01Q 159.5(12) . . . . ?
Ir01 Si1 C01C C037 -20.8(13) . . . . ?
Ir01 Si2 C00T C00J 73.2(13) . . . . ?
Ir01 Si2 C00T C02B -112.9(12) . . . . ?
Ir01 P00A C00X C00S -165.9(9) . . . . ?
Ir01 P00A C00L C01P 166.1(10) . . . . ?
Ir01 P00A C00L C01S -13.6(11) . . . . ?
Ir01 P00A C01J C033 79.3(12) . . . . ?
Ir02 P006 C04H C02L -159.3(8) . . . . ?
Ir02 P006 C010 C01I 77.1(11) . . . . ?
Ir02 P006 C017 C01L 22.7(11) . . . . ?
Ir02 P006 C017 C03V -159.8(12) . . . . ?
Ir02 Si00 C01E C00Q 74.1(12) . . . . ?
Ir02 Si00 C01E C02K -113.6(12) . . . . ?
Ir02 P008 C00N C02A -14.0(11) . . . . ?
Ir02 P008 C00N C026 166.9(10) . . . . ?
Ir02 P008 C00M C03F -165.0(9) . . . . ?
Ir02 P008 C023 C02P 79.3(11) . . . . ?
Ir02 Si3 C01L C02G 161.2(13) . . . . ?
Ir02 Si3 C01L C017 -23.2(12) . . . . ?
P005 C02Q C035 C00P -112.0(13) . . . . ?
P005 C02Q C035 C01Z 68.5(15) . . . . ?
P005 C037 C042 C03Y -177.1(13) . . . . ?
Si00 C01E C02K C04L -172.8(14) . . . . ?
P008 C00N C02A Si00 0.5(15) . . . . ?
P008 C00N C02A C02I -180.0(10) . . . . ?
P008 C00N C026 C00W -179.7(11) . . . . ?
P008 C00M C03F C03J -105.3(15) . . . . ?
P008 C00M C03F C019 71.7(17) . . . . ?
Si1 C01C C037 P005 -1.6(16) . . . . ?
Si1 C01C C037 C042 -176.0(13) . . . . ?
Si2 C00T C00J O00F -5.4(19) . . . . ?
Si2 C00T C00J C03S 171.6(12) . . . . ?
Si2 C00T C02B C04K -174.3(13) . . . . ?
Si2 C01S C02F C02W 179.3(11) . . . . ?
Si3 C01L C02G C04B 178.4(13) . . . . ?
Si3 C01L C017 P006 1.1(15) . . . . ?
Si3 C01L C017 C03V -176.4(12) . . . . ?
Si3 C04A C013 O00E -1.9(19) . . . . ?
Si3 C04A C013 C03L 177.3(13) . . . . ?
Si3 C04A C015 C00I -175.3(11) . . . . ?
P00A C00X C00S C00R 73.7(16) . . . . ?
P00A C00X C00S C01W -103.8(14) . . . . ?
P00A C00L C01P C02V -179.6(11) . . . . ?
P00A C00L C01S Si2 0.0(15) . . . . ?
P00A C00L C01S C02F -179.4(10) . . . . ?
P00A C01J C033 C014 -101.2(14) . . . . ?
P00A C01J C033 C039 78.9(16) . . . . ?
O00D C01R C03I Si1 -5.6(19) . . . . ?
O00D C01R C03I C00Y -177.2(13) . . . . ?
O00D C01R C04D C029 177.8(15) . . . . ?
O00F C00J C03S C03T 179.8(16) . . . . ?
O00G C00Q C01E Si00 -6.3(18) . . . . ?
O00G C00Q C01E C02K -179.1(13) . . . . ?
O00G C00Q C03M C04J 179.5(15) . . . . ?
C00X P00A C00L C01P -64.2(13) . . . . ?
C00X P00A C00L C01S 116.1(11) . . . . ?
C00X P00A C01J C033 -48.6(12) . . . . ?
C00X C00S C01W C01Y 178.0(14) . . . . ?
C00L P00A C00X C00S 69.7(12) . . . . ?
C00L P00A C01J C033 -159.7(11) . . . . ?
C00L C01P C02V C02W -1(2) . . . . ?
C00L C01S C02F C02W -1(2) . . . . ?
C00K C00V C01T C01H 177.0(12) . . . . ?
C00K C00V C01T C03U -4(2) . . . . ?
C00K C00V C02L C04H 3.2(19) . . . . ?
C00K C00V C02L C016 -175.8(12) . . . . ?
C00K C01I C010 P006 73.8(16) . . . . ?
C00K C01I C028 C01O 0(2) . . . . ?
C00K C02Z C02J C01O -5.0(19) . . . . ?
C00K C02Z C02J C02S 178.0(13) . . . . ?
C00N P008 C00M C03F 71.1(12) . . . . ?
C00N P008 C023 C02P -159.8(11) . . . . ?
C00H C00Y C03I Si1 -175.2(11) . . . . ?
C00H C00Y C03I C01R -3(2) . . . . ?
C00I C01K C03L C013 2(2) . . . . ?
C00U C02Z C02J C01O 177.2(13) . . . . ?
C00U C02Z C02J C02S 0(2) . . . . ?
C00U C022 C036 C02S -1(3) . . . . ?
C00T C00J C03S C03T 3(3) . . . . ?
C00T C02B C04K C03T 2(3) . . . . ?
C00O C02P C023 P008 -100.7(14) . . . . ?
C00M P008 C00N C02A 115.7(11) . . . . ?
C00M P008 C00N C026 -63.5(13) . . . . ?
C00M P008 C023 C02P -49.4(12) . . . . ?
C00M C03F C019 C01M 4(2) . . . . ?
C00M C03F C019 C01F -176.1(13) . . . . ?
C00V C00K C01I C010 7(2) . . . . ?
C00V C00K C01I C028 -176.5(12) . . . . ?
C00V C00K C02Z C00U -3(2) . . . . ?
C00V C00K C02Z C02J 179.0(12) . . . . ?
C00V C01T C01H C02R -179.0(13) . . . . ?
C00V C01T C01H C021 3(2) . . . . ?
C00V C01T C03U C02N -179.7(15) . . . . ?
C00V C02L C04H P006 68.8(15) . . . . ?
C00V C02L C016 C021 -5(2) . . . . ?
C00Y C00H C029 C04D 0(2) . . . . ?
C00Z C01B C02M C03A 0(2) . . . . ?
C00Z C03P C027 C03A -1(3) . . . . ?
C00J O00F C03E C04R -168.9(13) . . . . ?
C00J O00F C03E C048 71.4(18) . . . . ?
C00J C00T C02B C04K 0(2) . . . . ?
C00R C00S C01W C01Y 0(2) . . . . ?
C00R C02U C024 C03K -179.3(16) . . . . ?
C00Q O00G C030 C04M 71.1(17) . . . . ?
C00Q O00G C030 C046 -169.3(13) . . . . ?
C00Q C01E C02K C04L 0(2) . . . . ?
C00Q C03M C04J C04L -1(3) . . . . ?
C00S C00R C02U C01U -2(2) . . . . ?
C00S C00R C02U C024 178.3(15) . . . . ?
C00S C00R C039 C02H 114.0(16) . . . . ?
C00S C00R C039 C033 -60.9(19) . . . . ?
C01J P00A C00X C00S -39.6(12) . . . . ?
C01J P00A C00L C01P 40.8(13) . . . . ?
C01J P00A C00L C01S -138.9(11) . . . . ?
C01J C033 C039 C00R 1(2) . . . . ?
C01J C033 C039 C02H -174.4(13) . . . . ?
C01P C00L C01S Si2 -179.7(10) . . . . ?
C01P C00L C01S C02F 0.9(19) . . . . ?
C01V C02N C03U C01T -1(3) . . . . ?
C01X Si1 C01C C01Q 20.6(15) . . . . ?
C01X Si1 C01C C037 -159.7(12) . . . . ?
C01M C02P C023 P008 76.8(16) . . . . ?
C01M C02D C03Q C031 2(2) . . . . ?
C01M C02D C03Q C047 -179.1(14) . . . . ?
C01M C02D C025 C01N -179.0(17) . . . . ?
C01T C00V C02L C04H -172.4(12) . . . . ?
C01T C00V C02L C016 9(2) . . . . ?
C01T C01H C02R C01V -1(2) . . . . ?
C01T C01H C021 C016 1(2) . . . . ?
C01Z C01B C02M C03A -179.9(15) . . . . ?
C01Y C01U C01D C03W 178.8(16) . . . . ?
C01Y C01U C02U C00R 2(2) . . . . ?
C01Y C01U C02U C024 -178.2(15) . . . . ?
C01W C01Y C01U C01D 179.1(15) . . . . ?
C01W C01Y C01U C02U -1(2) . . . . ?
C01U C01Y C01W C00S 0(2) . . . . ?
C01U C01D C03W C03K -2(3) . . . . ?
C01U C02U C024 C03K 1(2) . . . . ?
C01R O00D C03G C04T 83.3(18) . . . . ?
C01R O00D C03G C04E -155.4(14) . . . . ?
C01R C04D C029 C00H 2(2) . . . . ?
C01S Si2 C00T C00J -42.1(13) . . . . ?
C01S Si2 C00T C02B 131.9(13) . . . . ?
C01S C00L C01P C02V 0(2) . . . . ?
C01Q C01C C037 P005 178.1(11) . . . . ?
C01Q C01C C037 C042 4(2) . . . . ?
C01A C014 C033 C01J 178.7(13) . . . . ?
C01A C014 C033 C039 -1(2) . . . . ?
C01N C04F C047 C03Q 1(3) . . . . ?
C01L C02G C04B C043 -3(2) . . . . ?
C01K C00I C015 C04A -2(2) . . . . ?
C01K C03L C013 O00E 177.2(15) . . . . ?
C01K C03L C013 C04A -2(3) . . . . ?
C01I C00K C00V C01T 111.1(15) . . . . ?
C01I C00K C00V C02L -64.5(18) . . . . ?
C01I C00K C02Z C00U 178.8(13) . . . . ?
C01I C00K C02Z C02J 1(2) . . . . ?
C01H C01T C03U C02N -1(2) . . . . ?
C01G C03Z C011 C01Z -1(2) . . . . ?
C01G C03Z C011 C02X 177.6(13) . . . . ?
C01F C02Y C040 C04C -1(3) . . . . ?
C01F C02E C03B C04C -1(2) . . . . ?
C01F C02E C044 C03J -1(2) . . . . ?
C01B C00Z C03P C027 -2(2) . . . . ?
C01B C00Z C045 C00P 2(2) . . . . ?
C01B C01Z C011 C02X 112.3(15) . . . . ?
C01B C01Z C011 C03Z -69.4(17) . . . . ?
C01B C01Z C035 C00P 9(2) . . . . ?
C01B C01Z C035 C02Q -171.9(12) . . . . ?
C01B C02M C03A C027 -4(3) . . . . ?
C01E C00Q C03M C04J 2(2) . . . . ?
C01E C02K C04L C04J 1(3) . . . . ?
C01D C01U C02U C00R -177.9(14) . . . . ?
C01D C01U C02U C024 2(2) . . . . ?
C01C C01Q C04G C03Y -3(2) . . . . ?
C01C C037 C042 C03Y -3(2) . . . . ?
C02M C03A C027 C03P 4(3) . . . . ?
C02N C01V C02R C01H 0(3) . . . . ?
C02Q P005 C02C C02X -49.3(13) . . . . ?
C02Q P005 C037 C01C 157.2(11) . . . . ?
C02Q P005 C037 C042 -28.3(16) . . . . ?
C02X C03O C03H C02T 1(2) . . . . ?
C02V C02W C02F C01S 1(2) . . . . ?
C02T C03Z C011 C01Z 178.9(13) . . . . ?
C02T C03Z C011 C02X -3(2) . . . . ?
C02R C01V C02N C03U 2(3) . . . . ?
C02R C01H C021 C016 -177.4(15) . . . . ?
C02U C00R C00S C00X -176.7(13) . . . . ?
C02U C00R C00S C01W 1(2) . . . . ?
C02U C00R C039 C02H -67.7(19) . . . . ?
C02U C00R C039 C033 117.4(16) . . . . ?
C02U C01U C01D C03W -1(2) . . . . ?
C02P C00O C031 C03Q -2(2) . . . . ?
C02P C01M C02D C03Q -5(2) . . . . ?
C02P C01M C02D C025 176.1(15) . . . . ?
C02P C01M C019 C01F 116.5(15) . . . . ?
C02P C01M C019 C03F -63.3(19) . . . . ?
C02Y C01F C02E C03B 1(2) . . . . ?
C02Y C01F C02E C044 -178.8(15) . . . . ?
C02Y C01F C019 C01M -1(2) . . . . ?
C02Y C01F C019 C03F 179.0(15) . . . . ?
C02Z C00K C00V C01T -66.7(17) . . . . ?
C02Z C00K C00V C02L 117.7(14) . . . . ?
C02Z C00K C01I C010 -175.0(12) . . . . ?
C02Z C00K C01I C028 1(2) . . . . ?
C02Z C00U C022 C036 -1(2) . . . . ?
C02L C00V C01T C01H -7(2) . . . . ?
C02L C00V C01T C03U 171.6(13) . . . . ?
C02L C016 C021 C01H 0(2) . . . . ?
C02K C04L C04J C03M -1(3) . . . . ?
C02C P005 C02Q C035 -37.2(11) . . . . ?
C02C P005 C037 C01C -95.4(12) . . . . ?
C02C P005 C037 C042 79.1(15) . . . . ?
C02C C02X C03O C03H 175.0(14) . . . . ?
C02C C02X C011 C01Z 4(2) . . . . ?
C02C C02X C011 C03Z -174.3(12) . . . . ?
C02F C02W C02V C01P 0(2) . . . . ?
C02J C01O C028 C01I -4(2) . . . . ?
C02J C02S C036 C022 3(3) . . . . ?
C02E C01F C02Y C040 0(2) . . . . ?
C02E C01F C019 C01M 178.4(13) . . . . ?
C02E C01F C019 C03F -2(2) . . . . ?
C02E C03B C04C C040 0(3) . . . . ?
C02G C01L C017 P006 177.3(11) . . . . ?
C02G C01L C017 C03V 0(2) . . . . ?
C02G C04B C043 C03V 1(3) . . . . ?
C02D C01M C02P C00O 5(2) . . . . ?
C02D C01M C02P C023 -172.3(13) . . . . ?
C02D C01M C019 C01F -67.5(19) . . . . ?
C02D C01M C019 C03F 112.7(16) . . . . ?
C02D C03Q C031 C00O 1(2) . . . . ?
C02D C03Q C047 C04F -1(2) . . . . ?
C02B C00T C00J O00F -179.7(13) . . . . ?
C02B C00T C00J C03S -3(2) . . . . ?
C02A Si00 C01E C00Q -41.2(13) . . . . ?
C02A Si00 C01E C02K 131.0(13) . . . . ?
C02A C00N C026 C00W 1(2) . . . . ?
C02A C02I C034 C00W 0(2) . . . . ?
C03P C00Z C01B C01Z -177.1(14) . . . . ?
C03P C00Z C01B C02M 3(2) . . . . ?
C03P C00Z C045 C00P -178.3(15) . . . . ?
C03N C02O C04I C03R 4(3) . . . . ?
C03N C02H C039 C00R -1(2) . . . . ?
C03N C02H C039 C033 173.8(14) . . . . ?
C03N C02H C041 C01A -178.2(14) . . . . ?
C03N C02H C041 C03R -1(2) . . . . ?
C03J C03F C019 C01M -179.2(13) . . . . ?
C03J C03F C019 C01F 1(2) . . . . ?
C03Z C01G C020 C03D -1(2) . . . . ?
C03Z C02T C03H C03O 0(2) . . . . ?
C03Z C02T C038 C03D 1(2) . . . . ?
C03W C03K C024 C02U -5(3) . . . . ?
C03S C03T C04K C02B -2(3) . . . . ?
C03G O00D C01R C03I 176.8(13) . . . . ?
C03G O00D C01R C04D -6(2) . . . . ?
C03I Si1 C01C C01Q -88.8(14) . . . . ?
C03I Si1 C01C C037 90.9(13) . . . . ?
C03I C01R C04D C029 -5(2) . . . . ?
C03O C02X C02C P005 -103.2(14) . . . . ?
C03O C02X C011 C01Z -177.0(13) . . . . ?
C03O C02X C011 C03Z 5(2) . . . . ?
C03X O00E C013 C03L -4(2) . . . . ?
C03X O00E C013 C04A 174.9(13) . . . . ?
C03U C01T C01H C02R 2(2) . . . . ?
C03U C01T C01H C021 -176.4(14) . . . . ?
C03M C00Q C01E Si00 171.4(12) . . . . ?
C03M C00Q C01E C02K -1(2) . . . . ?
C03H C02T C03Z C01G 179.9(14) . . . . ?
C03H C02T C03Z C011 0(2) . . . . ?
C03H C02T C038 C03D 178.6(15) . . . . ?
C03Q C02D C025 C01N 2(3) . . . . ?
C03B C02E C044 C03J 179.2(15) . . . . ?
C03B C04C C040 C02Y 1(3) . . . . ?
C03F C03J C044 C02E 0(3) . . . . ?
C03E O00F C00J C00T -175.7(13) . . . . ?
C03E O00F C00J C03S 7(2) . . . . ?
C04I C02O C03N C02H -3(3) . . . . ?
C04I C03R C041 C01A 179.1(17) . . . . ?
C04I C03R C041 C02H 2(2) . . . . ?
C04H P006 C010 C01I -48.3(12) . . . . ?
C04H P006 C017 C01L 155.5(10) . . . . ?
C04H P006 C017 C03V -27.0(15) . . . . ?
C04H C02L C016 C021 175.9(13) . . . . ?
C04K C03T C03S C00J 0(3) . . . . ?
C04G C01Q C01C Si1 179.1(12) . . . . ?
C04G C01Q C01C C037 -1(2) . . . . ?
C04G C03Y C042 C037 0(3) . . . . ?
C04F C01N C025 C02D -3(3) . . . . ?
C04D C01R C03I Si1 176.7(12) . . . . ?
C04D C01R C03I C00Y 5(2) . . . . ?
C04A Si3 C01L C02G -87.0(15) . . . . ?
C04A Si3 C01L C017 88.7(12) . . . . ?
C010 P006 C04H C02L -36.4(11) . . . . ?
C010 P006 C017 C01L -97.4(11) . . . . ?
C010 P006 C017 C03V 80.1(14) . . . . ?
C010 C01I C028 C01O 176.4(13) . . . . ?
C011 C01Z C01B C00Z 177.2(13) . . . . ?
C011 C01Z C01B C02M -3(2) . . . . ?
C011 C01Z C035 C00P -176.4(12) . . . . ?
C011 C01Z C035 C02Q 3(2) . . . . ?
C011 C02X C02C P005 75.8(16) . . . . ?
C011 C02X C03O C03H -4(2) . . . . ?
C012 Si00 C01E C00Q -149.8(12) . . . . ?
C012 Si00 C01E C02K 22.5(15) . . . . ?
C013 O00E C03X C03C -155.1(14) . . . . ?
C013 O00E C03X C049 84.0(17) . . . . ?
C013 C04A C015 C00I 2(2) . . . . ?
C014 C01A C041 C02H 3(2) . . . . ?
C014 C01A C041 C03R -174.4(15) . . . . ?
C014 C033 C039 C00R -179.3(14) . . . . ?
C014 C033 C039 C02H 6(2) . . . . ?
C015 C00I C01K C03L 0(2) . . . . ?
C015 C04A C013 O00E -178.9(13) . . . . ?
C015 C04A C013 C03L 0(2) . . . . ?
C016 C02L C04H P006 -112.2(13) . . . . ?
C017 P006 C04H C02L 70.4(11) . . . . ?
C017 P006 C010 C01I -163.6(11) . . . . ?
C017 C01L C02G C04B 3(2) . . . . ?
C017 C03V C043 C04B 1(3) . . . . ?
C018 Si3 C01L C02G 23.1(16) . . . . ?
C018 Si3 C01L C017 -161.3(11) . . . . ?
C019 C01M C02P C00O -178.8(14) . . . . ?
C019 C01M C02P C023 4(2) . . . . ?
C019 C01M C02D C03Q 178.7(13) . . . . ?
C019 C01M C02D C025 0(2) . . . . ?
C019 C01F C02Y C040 179.2(16) . . . . ?
C019 C01F C02E C03B -178.6(14) . . . . ?
C019 C01F C02E C044 2(2) . . . . ?
C020 C01G C03Z C02T 3(2) . . . . ?
C020 C01G C03Z C011 -177.9(14) . . . . ?
C020 C03D C038 C02T 1(2) . . . . ?
C021 C01H C02R C01V 176.8(16) . . . . ?
C022 C00U C02Z C00K -176.0(13) . . . . ?
C022 C00U C02Z C02J 2(2) . . . . ?
C023 P008 C00N C02A -139.3(11) . . . . ?
C023 P008 C00N C026 41.5(13) . . . . ?
C023 P008 C00M C03F -38.1(12) . . . . ?
C024 C03K C03W C01D 5(3) . . . . ?
C025 C01N C04F C047 1(3) . . . . ?
C025 C02D C03Q C031 -179.1(14) . . . . ?
C025 C02D C03Q C047 0(2) . . . . ?
C026 C00W C034 C02I 1(2) . . . . ?
C026 C00N C02A Si00 179.7(10) . . . . ?
C026 C00N C02A C02I -1(2) . . . . ?
C028 C01O C02J C02S -176.6(15) . . . . ?
C028 C01O C02J C02Z 7(2) . . . . ?
C028 C01I C010 P006 -102.5(13) . . . . ?
C029 C00H C00Y C03I 1(2) . . . . ?
C030 O00G C00Q C01E -174.7(13) . . . . ?
C030 O00G C00Q C03M 8(2) . . . . ?
C031 C00O C02P C01M -2(2) . . . . ?
C031 C00O C02P C023 175.9(13) . . . . ?
C031 C03Q C047 C04F 177.3(16) . . . . ?
C032 Si2 C00T C00J -150.9(12) . . . . ?
C032 Si2 C00T C02B 23.1(15) . . . . ?
C034 C00W C026 C00N -1(2) . . . . ?
C034 C02I C02A Si00 179.9(11) . . . . ?
C034 C02I C02A C00N 0(2) . . . . ?
C035 C00P C045 C00Z -1(2) . . . . ?
C035 C01Z C01B C00Z -8(2) . . . . ?
C035 C01Z C01B C02M 172.4(13) . . . . ?
C035 C01Z C011 C02X -62.7(19) . . . . ?
C035 C01Z C011 C03Z 115.6(15) . . . . ?
C036 C02S C02J C01O -179.4(16) . . . . ?
C036 C02S C02J C02Z -3(2) . . . . ?
C037 P005 C02Q C035 70.9(12) . . . . ?
C037 P005 C02C C02X -165.2(12) . . . . ?
C038 C02T C03Z C01G -3(2) . . . . ?
C038 C02T C03Z C011 177.6(13) . . . . ?
C038 C02T C03H C03O -176.9(15) . . . . ?
C038 C03D C020 C01G -1(2) . . . . ?
C039 C00R C00S C00X 2(2) . . . . ?
C039 C00R C00S C01W 179.0(13) . . . . ?
C039 C00R C02U C01U 179.6(13) . . . . ?
C039 C00R C02U C024 0(2) . . . . ?
C039 C02H C03N C02O -177.9(16) . . . . ?
C039 C02H C041 C01A 1(2) . . . . ?
C039 C02H C041 C03R 178.8(14) . . . . ?
C041 C01A C014 C033 -3(2) . . . . ?
C041 C02H C03N C02O 1(2) . . . . ?
C041 C02H C039 C00R 179.7(13) . . . . ?
C041 C02H C039 C033 -6(2) . . . . ?
C041 C03R C04I C02O -4(3) . . . . ?
C042 C03Y C04G C01Q 3(3) . . . . ?
C043 C03V C017 P006 -178.7(12) . . . . ?
C043 C03V C017 C01L -1(2) . . . . ?
C044 C02E C03B C04C 178.8(16) . . . . ?
C044 C03J C03F C00M 176.8(15) . . . . ?
C044 C03J C03F C019 0(2) . . . . ?
C045 C00P C035 C01Z -4(2) . . . . ?
C045 C00P C035 C02Q 176.4(13) . . . . ?
C045 C00Z C01B C01Z 2(2) . . . . ?
C045 C00Z C01B C02M -177.8(14) . . . . ?
C045 C00Z C03P C027 178.2(16) . . . . ?
C047 C03Q C031 C00O -177.4(15) . . . . ?
C2 C3 C4 C5 166(4) . . . . ?
C3 C4 C5 C6 166(4) . . . . ?
C4 C5 C6 C7 -175(4) . . . . ?
C1 C8 C9 C10 -175(4) . . . . ?
C8 C9 C10 C11 169(4) . . . . ?
C9 C10 C11 C12 173(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.161 0.335 0.000 307.5 53.3 '1 C6H14'
2 -0.504 0.161 0.334 307.5 53.3 '1 C6H14'
3 -0.335 0.504 0.667 307.5 53.3 '1 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
