# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_G32_F[3]A1-[P(O)Ph]3_4-(Trifluoromethyl)benzyl
_database_code_depnum_ccdc_archive 'CCDC 2330059'
loop_
_audit_author_name
_audit_author_address
'heng li'
;Nanjing university
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            
'F[3]A1-[P(O)Ph]3_4-(Trifluoromethyl)benzyl alcohol'
_chemical_name_systematic        
'data_G32_F[3]A1-[P(O)Ph]3_4-(Trifluoromethyl)benzyl alcohol'
_chemical_formula_moiety         'C60 H39 O9 P3, 3(C8 H7 F3 O)'
_chemical_formula_sum            'C84 H60 F9 O12 P3'
_chemical_formula_weight         1525.23
_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 0.0148 0.0070 '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'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9487(5)
_cell_length_b                   18.1314(9)
_cell_length_c                   19.7308(9)
_cell_angle_alpha                68.2040(10)
_cell_angle_beta                 78.033(2)
_cell_angle_gamma                79.738(2)
_cell_volume                     3535.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      53.98
_cell_measurement_theta_min      3.61
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1190 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.7434.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41743
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.001
_diffrn_reflns_theta_min         2.124
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11939
_reflns_number_total             12772
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         12772
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+1.4848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          SQUEEZE
_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 O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(F00I)=Sof(F00N)=Sof(F01N)=Sof(F024)=Sof(F02J)=Sof(F02P)=Sof(F02Q)=
 Sof(F02W)=Sof(F030)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F13)=Sof(F20)=
 FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C017(H01a,H01b), C01D(H01e,H01f), C01I(H01h,H01i), C01M(H01m,H01n), C01O(H01o,
 H01p), C01P(H01q,H01r), C026(H02j,H02k), C02N(H02e,H02f), C02R(H02r,H02w)
4.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00T(H00T), C00W(H00W), C010(H010), C013(H013), C016(H016),
 C01A(H01c), C01B(H01d), C01E(H01g), C01J(H01J), C01K(H01K), C01L(H01L),
 C01T(H01T), C01U(H01U), C01V(H01V), C01X(H01X), C01Z(H01Z), C020(H020),
 C021(H021), C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B),
 C02C(H02C), C02D(H02D), C02E(H02l), C02F(H02n), C02G(H02G), C02H(H02H),
 C02I(H02I), C02K(H02q), C02L(H02p), C02M(H02M), C02O(H02O), C02S(H02S),
 C02T(H02T), C02U(H02U), C02V(H02V)
4.c Tetrahedral OH refined with riding coordinates:
 O00D(H00D), O00F(H00F)
4.d Idealised tetrahedral OH refined as rotating group:
 O00E(H00E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
P001 P 0.44937(3) 0.66449(2) 0.20966(2) 0.02724(9) Uani 1 1 d . . . . .
P002 P 1.06494(3) 0.16779(2) 0.06779(2) 0.02708(10) Uani 1 1 d . . . . .
P003 P 0.56069(3) 0.05096(2) 0.64423(2) 0.02827(10) Uani 1 1 d . . . . .
O004 O 1.10409(10) 0.25539(6) 0.04207(5) 0.0299(2) Uani 1 1 d . . . . .
O005 O 0.58527(9) 0.68571(6) 0.16527(6) 0.0290(2) Uani 1 1 d . . . . .
O006 O 0.70469(10) 0.01686(6) 0.63516(5) 0.0310(2) Uani 1 1 d . . . . .
O007 O 0.55603(10) 0.12989(6) 0.66243(5) 0.0316(2) Uani 1 1 d . . . . .
O008 O 0.45525(10) 0.65070(6) 0.29318(6) 0.0311(2) Uani 1 1 d . . . . .
O009 O 1.13191(10) 0.11664(6) 0.13815(5) 0.0310(2) Uani 1 1 d . . . . .
O00A O 0.49934(11) 0.06423(7) 0.58066(6) 0.0368(2) Uani 1 1 d . . . . .
O00B O 0.40963(10) 0.59786(6) 0.19806(7) 0.0368(3) Uani 1 1 d . . . . .
O00C O 0.93057(10) 0.16236(7) 0.07923(6) 0.0376(3) Uani 1 1 d . . . . .
O00D O 0.59370(12) 0.15606(8) 0.42913(7) 0.0544(3) Uani 1 1 d . . . . .
H00D H 0.5897 0.1209 0.4715 0.082 Uiso 1 1 calc R U . . .
O00E O 1.23367(13) 0.50395(8) 0.20538(9) 0.0562(4) Uani 1 1 d . . . . .
H00E H 1.2945 0.5232 0.2099 0.084 Uiso 1 1 calc R U . . .
O00F O 0.77247(13) 0.26516(9) 0.35237(7) 0.0546(3) Uani 1 1 d . . . . .
H00F H 0.7318 0.2348 0.3904 0.082 Uiso 1 1 calc R U . . .
C00G C 0.77829(13) 0.53931(8) 0.09023(8) 0.0251(3) Uani 1 1 d . . . . .
C00H C 0.85116(12) 0.49812(8) 0.14629(8) 0.0243(3) Uani 1 1 d . . . . .
F00I F 0.5287(7) 0.4213(3) 0.0023(3) 0.099(2) Uani 0.645(7) 1 d . . P A 2
C00J C 0.92015(13) 0.09481(8) 0.42775(8) 0.0260(3) Uani 1 1 d . . . . .
C00K C 0.67767(13) 0.62233(8) 0.15885(8) 0.0262(3) Uani 1 1 d . . . . .
C00L C 0.57564(14) 0.43219(8) 0.44269(8) 0.0268(3) Uani 1 1 d . . . . .
C00M C 0.90106(13) 0.43152(8) 0.06176(8) 0.0252(3) Uani 1 1 d . . . . .
F00N F -0.0070(6) 0.3528(4) 0.4735(4) 0.092(2) Uani 0.645(7) 1 d . . P A 2
C00O C 0.92970(13) 0.43138(8) 0.12790(8) 0.0242(3) Uani 1 1 d . . . . .
C00P C 1.05182(13) 0.17266(9) 0.30451(8) 0.0270(3) Uani 1 1 d . . . . .
H00P H 1.0647 0.2129 0.3215 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.74840(13) 0.58298(8) 0.21560(8) 0.0248(3) Uani 1 1 d . . . . .
C00R C 1.10063(13) 0.17642(8) 0.23229(8) 0.0265(3) Uani 1 1 d . . . . .
C00S C 0.47154(14) 0.32845(9) 0.53192(8) 0.0286(3) Uani 1 1 d . . . . .
C00T C 1.01680(13) 0.37312(8) 0.16532(8) 0.0254(3) Uani 1 1 d . . . . .
H00T H 1.0363 0.3742 0.2096 0.030 Uiso 1 1 calc R U . . .
C00U C 0.59093(14) 0.35220(8) 0.49891(8) 0.0273(3) Uani 1 1 d . . . . .
C00V C 0.98448(13) 0.11016(8) 0.35156(8) 0.0263(3) Uani 1 1 d . . . . .
C00W C 0.66412(14) 0.48064(8) 0.39435(8) 0.0269(3) Uani 1 1 d . . . . .
H00W H 0.7510 0.4641 0.3966 0.032 Uiso 1 1 calc R U . . .
C00X C 0.83236(13) 0.11507(9) 0.54280(8) 0.0268(3) Uani 1 1 d . . . . .
C00Y C 1.07581(13) 0.31278(8) 0.13780(8) 0.0252(3) Uani 1 1 d . . . . .
C00Z C 0.62642(13) 0.55340(8) 0.34243(8) 0.0262(3) Uani 1 1 d . . . . .
C010 C 0.90561(13) 0.13956(9) 0.47316(8) 0.0267(3) Uani 1 1 d . . . . .
H010 H 0.9456 0.1869 0.4568 0.032 Uiso 1 1 calc R U . . .
C011 C 0.44695(14) 0.45604(9) 0.44103(8) 0.0282(3) Uani 1 1 d . . . . .
C012 C 0.49772(14) 0.57550(8) 0.34261(8) 0.0279(3) Uani 1 1 d . . . . .
C013 C 0.83787(12) 0.52002(8) 0.20812(8) 0.0250(3) Uani 1 1 d . . . . .
H013 H 0.8894 0.4923 0.2451 0.030 Uiso 1 1 calc R U . . .
C014 C 0.86441(13) 0.02408(8) 0.45107(8) 0.0273(3) Uani 1 1 d . . . . .
C015 C 0.77921(13) 0.04392(9) 0.56445(8) 0.0281(3) Uani 1 1 d . . . . .
C016 C 0.69141(13) 0.60311(8) 0.09587(8) 0.0275(3) Uani 1 1 d . . . . .
H016 H 0.6428 0.6327 0.0577 0.033 Uiso 1 1 calc R U . . .
C017 C 0.80493(13) 0.50092(8) 0.03195(8) 0.0270(3) Uani 1 1 d . . . . .
H01A H 0.7283 0.4824 0.0273 0.032 Uiso 1 1 calc R U . . .
H01B H 0.8394 0.5382 -0.0167 0.032 Uiso 1 1 calc R U . . .
C018 C 0.96599(13) 0.04960(8) 0.32813(8) 0.0277(3) Uani 1 1 d . . . . .
C019 C 0.49789(14) -0.01659(9) 0.73079(8) 0.0295(3) Uani 1 1 d . . . . .
C01A C 0.45979(14) 0.25403(9) 0.58646(8) 0.0306(3) Uani 1 1 d . . . . .
H01C H 0.3795 0.2374 0.6103 0.037 Uiso 1 1 calc R U . . .
C01B C 0.40729(14) 0.52873(9) 0.39087(8) 0.0300(3) Uani 1 1 d . . . . .
H01D H 0.3204 0.5461 0.3896 0.036 Uiso 1 1 calc R U . . .
C01C C 1.04264(13) 0.31363(8) 0.07297(8) 0.0264(3) Uani 1 1 d . . . . .
C01D C 1.16757(13) 0.24685(8) 0.17936(8) 0.0275(3) Uani 1 1 d . . . . .
H01E H 1.2326 0.2293 0.1437 0.033 Uiso 1 1 calc R U . . .
H01F H 1.2100 0.2676 0.2072 0.033 Uiso 1 1 calc R U . . .
C01E C 0.79416(13) -0.00262(9) 0.52078(8) 0.0290(3) Uani 1 1 d . . . . .
H01G H 0.7574 -0.0513 0.5380 0.035 Uiso 1 1 calc R U . . .
C01F C 1.16076(14) 0.13229(8) -0.00065(8) 0.0297(3) Uani 1 1 d . . . . .
C01G C 0.35834(13) 0.75865(9) 0.18048(8) 0.0294(3) Uani 1 1 d . . . . .
C01H C 1.07893(14) 0.11580(9) 0.21040(8) 0.0280(3) Uani 1 1 d . . . . .
C01I C 0.80533(14) 0.16736(9) 0.59008(8) 0.0290(3) Uani 1 1 d . . . . .
H01H H 0.8781 0.1972 0.5809 0.035 Uiso 1 1 calc R U . . .
H01I H 0.7927 0.1334 0.6430 0.035 Uiso 1 1 calc R U . . .
C01J C 0.69856(14) 0.30162(9) 0.51855(8) 0.0279(3) Uani 1 1 d . . . . .
H01J H 0.7789 0.3185 0.4954 0.033 Uiso 1 1 calc R U . . .
C01K C 1.01405(14) 0.05197(9) 0.25650(8) 0.0294(3) Uani 1 1 d . . . . .
H01K H 1.0028 0.0112 0.2398 0.035 Uiso 1 1 calc R U . . .
C01L C 0.95768(13) 0.37163(8) 0.03410(8) 0.0275(3) Uani 1 1 d . . . . .
H01L H 0.9386 0.3705 -0.0103 0.033 Uiso 1 1 calc R U . . .
C01M C 0.72302(13) 0.60334(8) 0.28563(8) 0.0271(3) Uani 1 1 d . . . . .
H01M H 0.8021 0.5932 0.3061 0.033 Uiso 1 1 calc R U . . .
H01N H 0.6920 0.6607 0.2739 0.033 Uiso 1 1 calc R U . . .
F01N F 0.1104(5) 0.4400(3) 0.4045(3) 0.0810(12) Uani 0.645(7) 1 d . . P A 2
C01O C 0.88913(14) -0.01046(9) 0.39004(8) 0.0301(3) Uani 1 1 d . . . . .
H01O H 0.8097 -0.0140 0.3754 0.036 Uiso 1 1 calc R U . . .
H01P H 0.9371 -0.0642 0.4050 0.036 Uiso 1 1 calc R U . . .
C01P C 0.37120(14) 0.39200(9) 0.49770(8) 0.0315(3) Uani 1 1 d . . . . .
H01Q H 0.3154 0.4122 0.5349 0.038 Uiso 1 1 calc R U . . .
H01R H 0.3199 0.3716 0.4741 0.038 Uiso 1 1 calc R U . . .
C01Q C 0.56866(14) 0.20478(9) 0.60515(8) 0.0285(3) Uani 1 1 d . . . . .
C01R C 0.68883(14) 0.22584(9) 0.57239(8) 0.0278(3) Uani 1 1 d . . . . .
C01S C 0.65988(15) 0.33747(9) 0.24768(9) 0.0342(3) Uani 1 1 d . . . . .
C01T C 0.37128(16) -0.02612(11) 0.74337(9) 0.0402(4) Uani 1 1 d . . . . .
H01T H 0.3215 0.0017 0.7054 0.048 Uiso 1 1 calc R U . . .
C01U C 0.71772(15) 0.28402(9) 0.21278(9) 0.0358(3) Uani 1 1 d . . . . .
H01U H 0.7808 0.2436 0.2340 0.043 Uiso 1 1 calc R U . . .
C01V C 1.11477(16) 0.07980(9) -0.02309(9) 0.0370(4) Uani 1 1 d . . . . .
H01V H 1.0319 0.0656 -0.0037 0.044 Uiso 1 1 calc R U . . .
C01W C 1.08795(15) 0.62601(10) 0.19574(9) 0.0373(4) Uani 1 1 d . . . . .
C01X C 0.68448(17) 0.28893(10) 0.14711(9) 0.0398(4) Uani 1 1 d . . . . .
H01X H 0.7258 0.2528 0.1228 0.048 Uiso 1 1 calc R U . . .
C01Y C 0.17659(17) 0.31199(11) 0.40473(12) 0.0478(4) Uani 1 1 d . . . . .
C01Z C 0.34596(18) 0.81303(10) 0.21629(10) 0.0436(4) Uani 1 1 d . . . . .
H01Z H 0.3830 0.7993 0.2595 0.052 Uiso 1 1 calc R U . . .
C020 C 0.20363(18) 0.24811(11) 0.46733(11) 0.0476(4) Uani 1 1 d . . . . .
H020 H 0.1502 0.2413 0.5133 0.057 Uiso 1 1 calc R U . . .
C021 C 0.56923(17) 0.39705(10) 0.21547(10) 0.0415(4) Uani 1 1 d . . . . .
H021 H 0.5314 0.4352 0.2382 0.050 Uiso 1 1 calc R U . . .
C022 C 0.59093(18) 0.34668(10) 0.11729(9) 0.0420(4) Uani 1 1 d . . . . .
C023 C 0.38673(17) 0.20287(10) 0.39525(10) 0.0414(4) Uani 1 1 d . . . . .
F024 F 0.7843(4) 0.8218(3) 0.2829(3) 0.106(2) Uani 0.645(7) 1 d . . P A 2
C025 C 0.96899(17) 0.74348(11) 0.25378(10) 0.0445(4) Uani 1 1 d . . . . .
C026 C 1.15562(16) 0.56526(11) 0.16108(11) 0.0439(4) Uani 1 1 d . . . . .
H02J H 1.0923 0.5408 0.1495 0.053 Uiso 1 1 calc R U . . .
H02K H 1.2073 0.5934 0.1139 0.053 Uiso 1 1 calc R U . . .
C027 C 1.00606(18) 0.68800(11) 0.15791(10) 0.0453(4) Uani 1 1 d . . . . .
H027 H 0.9904 0.6903 0.1115 0.054 Uiso 1 1 calc R U . . .
C028 C 1.28075(17) 0.15370(11) -0.03023(11) 0.0461(4) Uani 1 1 d . . . . .
H028 H 1.3123 0.1903 -0.0158 0.055 Uiso 1 1 calc R U . . .
C029 C 0.30300(18) 0.77872(11) 0.11822(10) 0.0471(4) Uani 1 1 d . . . . .
H029 H 0.3104 0.7413 0.0939 0.057 Uiso 1 1 calc R U . . .
C02A C 0.57000(16) -0.05747(10) 0.78634(9) 0.0426(4) Uani 1 1 d . . . . .
H02A H 0.6571 -0.0521 0.7779 0.051 Uiso 1 1 calc R U . . .
C02B C 0.35608(18) 0.26603(12) 0.33289(11) 0.0495(4) Uani 1 1 d . . . . .
H02B H 0.4070 0.2715 0.2864 0.059 Uiso 1 1 calc R U . . .
C02C C 0.31718(17) -0.07589(11) 0.81076(10) 0.0458(4) Uani 1 1 d . . . . .
H02C H 0.2308 -0.0830 0.8189 0.055 Uiso 1 1 calc R U . . .
C02D C 0.38846(19) -0.11499(10) 0.86577(10) 0.0469(4) Uani 1 1 d . . . . .
H02D H 0.3509 -0.1485 0.9124 0.056 Uiso 1 1 calc R U . . .
C02E C 0.94677(19) 0.74652(11) 0.18651(10) 0.0477(4) Uani 1 1 d . . . . .
H02L H 0.8909 0.7887 0.1599 0.057 Uiso 1 1 calc R U . . .
C02F C 1.10559(17) 0.62258(12) 0.26429(10) 0.0478(4) Uani 1 1 d . . . . .
H02N H 1.1586 0.5793 0.2921 0.057 Uiso 1 1 calc R U . . .
C02G C 0.30864(18) 0.19452(11) 0.46238(10) 0.0446(4) Uani 1 1 d . . . . .
H02G H 0.3280 0.1512 0.5054 0.054 Uiso 1 1 calc R U . . .
C02H C 1.18987(19) 0.04810(11) -0.07377(10) 0.0473(4) Uani 1 1 d . . . . .
H02H H 1.1588 0.0117 -0.0887 0.057 Uiso 1 1 calc R U . . .
C02I C 0.25244(18) 0.32115(12) 0.33741(11) 0.0524(5) Uani 1 1 d . . . . .
H02I H 0.2336 0.3649 0.2946 0.063 Uiso 1 1 calc R U . . .
F02J F 0.4621(5) 0.3073(3) 0.0599(2) 0.0858(16) Uani 0.645(7) 1 d . . P A 2
C02K C 0.53333(17) 0.40169(11) 0.15106(10) 0.0449(4) Uani 1 1 d . . . . .
H02Q H 0.4699 0.4420 0.1299 0.054 Uiso 1 1 calc R U . . .
C02L C 1.04713(19) 0.68122(14) 0.29299(11) 0.0534(5) Uani 1 1 d . . . . .
H02P H 1.0611 0.6784 0.3399 0.064 Uiso 1 1 calc R U . . .
C02M C 1.3092(2) 0.06939(11) -0.10243(11) 0.0552(5) Uani 1 1 d . . . . .
H02M H 1.3604 0.0478 -0.1373 0.066 Uiso 1 1 calc R U . . .
C02N C 0.50412(19) 0.14630(12) 0.39130(11) 0.0508(4) Uani 1 1 d . . . . .
H02E H 0.4826 0.0906 0.4135 0.061 Uiso 1 1 calc R U . . .
H02F H 0.5411 0.1560 0.3389 0.061 Uiso 1 1 calc R U . . .
C02O C 0.51447(19) -0.10605(11) 0.85402(10) 0.0520(5) Uani 1 1 d . . . . .
H02O H 0.5632 -0.1334 0.8926 0.062 Uiso 1 1 calc R U . . .
F02P F 0.0023(6) 0.3957(4) 0.3567(4) 0.119(2) Uani 0.645(7) 1 d . . P A 2
F02Q F 0.6493(4) 0.3145(3) 0.0079(2) 0.0993(15) Uani 0.645(7) 1 d . . P A 2
C02R C 0.6934(2) 0.33337(11) 0.31950(10) 0.0487(4) Uani 1 1 d . . . . .
H02R H 0.7348 0.3812 0.3104 0.058 Uiso 1 1 calc R U . . .
H02W H 0.6150 0.3353 0.3546 0.058 Uiso 1 1 calc R U . . .
C02S C 0.2272(2) 0.90744(12) 0.12669(11) 0.0597(6) Uani 1 1 d . . . . .
H02S H 0.1836 0.9592 0.1076 0.072 Uiso 1 1 calc R U . . .
C02T C 0.2796(2) 0.88725(11) 0.18883(11) 0.0556(5) Uani 1 1 d . . . . .
H02T H 0.2705 0.9245 0.2135 0.067 Uiso 1 1 calc R U . . .
C02U C 1.3550(2) 0.12183(13) -0.08093(13) 0.0602(6) Uani 1 1 d . . . . .
H02U H 1.4377 0.1362 -0.1009 0.072 Uiso 1 1 calc R U . . .
C02V C 0.2368(2) 0.85339(13) 0.09124(12) 0.0636(6) Uani 1 1 d . . . . .
H02V H 0.1982 0.8673 0.0486 0.076 Uiso 1 1 calc R U . . .
F02W F 0.9346(4) 0.88280(16) 0.2344(2) 0.0868(13) Uani 0.645(7) 1 d . . P A 2
C02X C 0.0685(2) 0.37252(14) 0.40999(16) 0.0661(6) Uani 1 1 d . . . . .
C02Y C 0.5496(3) 0.35048(13) 0.04888(12) 0.0666(7) Uani 1 1 d . . . . .
C02Z C 0.9079(2) 0.80850(16) 0.28290(13) 0.0638(6) Uani 1 1 d . . . . .
F030 F 0.9290(9) 0.8004(4) 0.3461(4) 0.160(4) Uani 0.645(7) 1 d . . P A 2
F1 F 0.4068(6) 0.3659(12) 0.0608(5) 0.168(5) Uani 0.355(7) 1 d . . P A 1
F2 F 0.9891(6) 0.8497(6) 0.2872(8) 0.113(4) Uani 0.355(7) 1 d . . P A 1
F3 F 0.8118(12) 0.8445(7) 0.2609(6) 0.133(5) Uani 0.355(7) 1 d . U P A 1
F5 F 0.564(2) 0.2962(4) 0.0298(7) 0.170(8) Uani 0.355(7) 1 d . U P A 1
F6 F 0.8618(9) 0.7746(8) 0.3550(5) 0.126(4) Uani 0.355(7) 1 d . . P A 1
F7 F 0.0828(11) 0.4480(6) 0.3854(9) 0.172(7) Uani 0.355(7) 1 d . . P A 1
F8 F 0.5601(15) 0.4129(7) -0.0046(5) 0.122(5) Uani 0.355(7) 1 d . . P A 1
F13 F 0.0065(12) 0.3587(9) 0.4802(8) 0.106(4) Uani 0.355(7) 1 d . . P A 1
F20 F -0.0269(9) 0.3633(7) 0.3768(8) 0.100(3) Uani 0.355(7) 1 d . . P A 1


_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
P001 O005 1.5944(11) . ?
P001 O008 1.5858(11) . ?
P001 O00B 1.4610(11) . ?
P001 C01G 1.7724(14) . ?
P002 O004 1.5866(10) . ?
P002 O009 1.5965(11) . ?
P002 O00C 1.4569(11) . ?
P002 C01F 1.7766(14) . ?
P003 O006 1.5868(11) . ?
P003 O007 1.5899(11) . ?
P003 O00A 1.4662(11) . ?
P003 C019 1.7746(15) . ?
O004 C01C 1.4123(16) . ?
O005 C00K 1.4145(16) . ?
O006 C015 1.4196(17) . ?
O007 C01Q 1.4153(17) . ?
O008 C012 1.4147(17) . ?
O009 C01H 1.4188(17) . ?
O00D H00D 0.8400 . ?
O00D C02N 1.419(2) . ?
O00E H00E 0.8400 . ?
O00E C026 1.407(2) . ?
O00F H00F 0.8400 . ?
O00F C02R 1.398(2) . ?
C00G C00H 1.3992(19) . ?
C00G C016 1.384(2) . ?
C00G C017 1.5084(19) . ?
C00H C00O 1.4700(19) . ?
C00H C013 1.390(2) . ?
F00I C02Y 1.286(5) . ?
C00J C00V 1.4674(19) . ?
C00J C010 1.386(2) . ?
C00J C014 1.398(2) . ?
C00K C00Q 1.390(2) . ?
C00K C016 1.383(2) . ?
C00L C00U 1.469(2) . ?
C00L C00W 1.385(2) . ?
C00L C011 1.402(2) . ?
C00M C00O 1.403(2) . ?
C00M C017 1.5074(19) . ?
C00M C01L 1.386(2) . ?
F00N C02X 1.314(6) . ?
C00O C00T 1.3871(19) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.395(2) . ?
C00P C00V 1.386(2) . ?
C00Q C013 1.3969(19) . ?
C00Q C01M 1.5185(19) . ?
C00R C01D 1.511(2) . ?
C00R C01H 1.392(2) . ?
C00S C00U 1.399(2) . ?
C00S C01A 1.386(2) . ?
C00S C01P 1.506(2) . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.3976(19) . ?
C00U C01J 1.386(2) . ?
C00V C018 1.398(2) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.392(2) . ?
C00X C010 1.395(2) . ?
C00X C015 1.393(2) . ?
C00X C01I 1.516(2) . ?
C00Y C01C 1.394(2) . ?
C00Y C01D 1.5153(19) . ?
C00Z C012 1.394(2) . ?
C00Z C01M 1.513(2) . ?
C010 H010 0.9500 . ?
C011 C01B 1.382(2) . ?
C011 C01P 1.510(2) . ?
C012 C01B 1.384(2) . ?
C013 H013 0.9500 . ?
C014 C01E 1.385(2) . ?
C014 C01O 1.510(2) . ?
C015 C01E 1.383(2) . ?
C016 H016 0.9500 . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C018 C01K 1.390(2) . ?
C018 C01O 1.516(2) . ?
C019 C01T 1.387(2) . ?
C019 C02A 1.386(2) . ?
C01A H01C 0.9500 . ?
C01A C01Q 1.383(2) . ?
C01B H01D 0.9500 . ?
C01C C01L 1.381(2) . ?
C01D H01E 0.9900 . ?
C01D H01F 0.9900 . ?
C01E H01G 0.9500 . ?
C01F C01V 1.390(2) . ?
C01F C028 1.383(2) . ?
C01G C01Z 1.385(2) . ?
C01G C029 1.381(2) . ?
C01H C01K 1.384(2) . ?
C01I H01H 0.9900 . ?
C01I H01I 0.9900 . ?
C01I C01R 1.517(2) . ?
C01J H01J 0.9500 . ?
C01J C01R 1.396(2) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9900 . ?
C01M H01N 0.9900 . ?
F01N C02X 1.342(5) . ?
C01O H01O 0.9900 . ?
C01O H01P 0.9900 . ?
C01P H01Q 0.9900 . ?
C01P H01R 0.9900 . ?
C01Q C01R 1.392(2) . ?
C01S C01U 1.382(2) . ?
C01S C021 1.388(2) . ?
C01S C02R 1.509(2) . ?
C01T H01T 0.9500 . ?
C01T C02C 1.381(2) . ?
C01U H01U 0.9500 . ?
C01U C01X 1.385(2) . ?
C01V H01V 0.9500 . ?
C01V C02H 1.387(2) . ?
C01W C026 1.513(2) . ?
C01W C027 1.386(2) . ?
C01W C02F 1.383(3) . ?
C01X H01X 0.9500 . ?
C01X C022 1.379(3) . ?
C01Y C020 1.386(3) . ?
C01Y C02I 1.382(3) . ?
C01Y C02X 1.478(3) . ?
C01Z H01Z 0.9500 . ?
C01Z C02T 1.381(2) . ?
C020 H020 0.9500 . ?
C020 C02G 1.379(3) . ?
C021 H021 0.9500 . ?
C021 C02K 1.376(3) . ?
C022 C02K 1.390(3) . ?
C022 C02Y 1.485(3) . ?
C023 C02B 1.388(3) . ?
C023 C02G 1.391(3) . ?
C023 C02N 1.503(3) . ?
F024 C02Z 1.331(5) . ?
C025 C02E 1.378(3) . ?
C025 C02L 1.373(3) . ?
C025 C02Z 1.493(3) . ?
C026 H02J 0.9900 . ?
C026 H02K 0.9900 . ?
C027 H027 0.9500 . ?
C027 C02E 1.383(3) . ?
C028 H028 0.9500 . ?
C028 C02U 1.386(2) . ?
C029 H029 0.9500 . ?
C029 C02V 1.385(3) . ?
C02A H02A 0.9500 . ?
C02A C02O 1.382(2) . ?
C02B H02B 0.9500 . ?
C02B C02I 1.384(3) . ?
C02C H02C 0.9500 . ?
C02C C02D 1.368(3) . ?
C02D H02D 0.9500 . ?
C02D C02O 1.379(3) . ?
C02E H02L 0.9500 . ?
C02F H02N 0.9500 . ?
C02F C02L 1.384(3) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02H C02M 1.374(3) . ?
C02I H02I 0.9500 . ?
F02J C02Y 1.277(4) . ?
C02K H02Q 0.9500 . ?
C02L H02P 0.9500 . ?
C02M H02M 0.9500 . ?
C02M C02U 1.376(3) . ?
C02N H02E 0.9900 . ?
C02N H02F 0.9900 . ?
C02O H02O 0.9500 . ?
F02P C02X 1.299(7) . ?
F02Q C02Y 1.429(5) . ?
C02R H02R 0.9900 . ?
C02R H02W 0.9900 . ?
C02S H02S 0.9500 . ?
C02S C02T 1.360(3) . ?
C02S C02V 1.379(3) . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
F02W C02Z 1.372(4) . ?
C02X F7 1.297(11) . ?
C02X F13 1.362(14) . ?
C02X F20 1.406(12) . ?
C02Y F1 1.523(7) . ?
C02Y F5 1.154(7) . ?
C02Y F8 1.232(8) . ?
C02Z F030 1.266(5) . ?
C02Z F2 1.291(6) . ?
C02Z F3 1.207(8) . ?
C02Z F6 1.348(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 P001 C01G 101.67(6) . . ?
O008 P001 O005 105.88(6) . . ?
O008 P001 C01G 102.87(6) . . ?
O00B P001 O005 112.55(6) . . ?
O00B P001 O008 114.68(6) . . ?
O00B P001 C01G 117.67(7) . . ?
O004 P002 O009 105.74(6) . . ?
O004 P002 C01F 101.15(6) . . ?
O009 P002 C01F 100.89(6) . . ?
O00C P002 O004 115.60(6) . . ?
O00C P002 O009 114.42(6) . . ?
O00C P002 C01F 117.07(7) . . ?
O006 P003 O007 105.64(6) . . ?
O006 P003 C019 102.88(6) . . ?
O007 P003 C019 102.14(6) . . ?
O00A P003 O006 114.23(6) . . ?
O00A P003 O007 113.15(6) . . ?
O00A P003 C019 117.31(7) . . ?
C01C O004 P002 124.07(9) . . ?
C00K O005 P001 118.37(9) . . ?
C015 O006 P003 118.71(9) . . ?
C01Q O007 P003 120.92(9) . . ?
C012 O008 P001 122.00(9) . . ?
C01H O009 P002 122.37(9) . . ?
C02N O00D H00D 109.5 . . ?
C026 O00E H00E 109.5 . . ?
C02R O00F H00F 109.5 . . ?
C00H C00G C017 110.74(12) . . ?
C016 C00G C00H 119.87(13) . . ?
C016 C00G C017 129.29(13) . . ?
C00G C00H C00O 108.22(12) . . ?
C013 C00H C00G 121.13(13) . . ?
C013 C00H C00O 130.57(13) . . ?
C010 C00J C00V 130.43(13) . . ?
C010 C00J C014 121.06(13) . . ?
C014 C00J C00V 108.45(13) . . ?
C00Q C00K O005 118.72(12) . . ?
C016 C00K O005 117.33(12) . . ?
C016 C00K C00Q 123.95(13) . . ?
C00W C00L C00U 130.79(13) . . ?
C00W C00L C011 120.70(13) . . ?
C011 C00L C00U 108.46(13) . . ?
C00O C00M C017 110.56(12) . . ?
C01L C00M C00O 119.90(13) . . ?
C01L C00M C017 129.53(13) . . ?
C00M C00O C00H 108.24(12) . . ?
C00T C00O C00H 130.84(13) . . ?
C00T C00O C00M 120.89(13) . . ?
C00R C00P H00P 120.0 . . ?
C00V C00P H00P 120.0 . . ?
C00V C00P C00R 120.01(14) . . ?
C00K C00Q C013 117.41(13) . . ?
C00K C00Q C01M 121.40(12) . . ?
C013 C00Q C01M 121.03(13) . . ?
C00P C00R C01D 120.28(13) . . ?
C01H C00R C00P 117.57(13) . . ?
C01H C00R C01D 122.05(13) . . ?
C00U C00S C01P 110.48(13) . . ?
C01A C00S C00U 119.90(14) . . ?
C01A C00S C01P 129.59(14) . . ?
C00O C00T H00T 120.0 . . ?
C00O C00T C00Y 119.96(13) . . ?
C00Y C00T H00T 120.0 . . ?
C00S C00U C00L 108.35(13) . . ?
C01J C00U C00L 130.56(14) . . ?
C01J C00U C00S 121.03(13) . . ?
C00P C00V C00J 130.27(13) . . ?
C00P C00V C018 120.95(13) . . ?
C018 C00V C00J 108.76(13) . . ?
C00L C00W H00W 119.8 . . ?
C00L C00W C00Z 120.34(13) . . ?
C00Z C00W H00W 119.8 . . ?
C010 C00X C01I 120.60(13) . . ?
C015 C00X C010 117.31(13) . . ?
C015 C00X C01I 121.96(13) . . ?
C00T C00Y C01D 120.75(13) . . ?
C01C C00Y C00T 117.56(13) . . ?
C01C C00Y C01D 121.63(12) . . ?
C00W C00Z C012 117.43(13) . . ?
C00W C00Z C01M 120.39(13) . . ?
C012 C00Z C01M 122.08(13) . . ?
C00J C010 C00X 120.02(13) . . ?
C00J C010 H010 120.0 . . ?
C00X C010 H010 120.0 . . ?
C00L C011 C01P 110.16(13) . . ?
C01B C011 C00L 119.95(14) . . ?
C01B C011 C01P 129.87(14) . . ?
C00Z C012 O008 119.25(13) . . ?
C01B C012 O008 117.29(13) . . ?
C01B C012 C00Z 123.42(13) . . ?
C00H C013 C00Q 119.76(13) . . ?
C00H C013 H013 120.1 . . ?
C00Q C013 H013 120.1 . . ?
C00J C014 C01O 110.38(12) . . ?
C01E C014 C00J 119.96(14) . . ?
C01E C014 C01O 129.61(14) . . ?
C00X C015 O006 118.89(13) . . ?
C01E C015 O006 117.29(13) . . ?
C01E C015 C00X 123.82(13) . . ?
C00G C016 H016 121.1 . . ?
C00K C016 C00G 117.84(13) . . ?
C00K C016 H016 121.1 . . ?
C00G C017 H01A 111.3 . . ?
C00G C017 H01B 111.3 . . ?
C00M C017 C00G 102.20(11) . . ?
C00M C017 H01A 111.3 . . ?
C00M C017 H01B 111.3 . . ?
H01A C017 H01B 109.2 . . ?
C00V C018 C01O 109.95(12) . . ?
C01K C018 C00V 120.05(13) . . ?
C01K C018 C01O 129.98(14) . . ?
C01T C019 P003 118.21(12) . . ?
C02A C019 P003 122.19(12) . . ?
C02A C019 C01T 119.56(15) . . ?
C00S C01A H01C 121.1 . . ?
C01Q C01A C00S 117.89(14) . . ?
C01Q C01A H01C 121.1 . . ?
C011 C01B C012 118.13(14) . . ?
C011 C01B H01D 120.9 . . ?
C012 C01B H01D 120.9 . . ?
C00Y C01C O004 119.01(12) . . ?
C01L C01C O004 117.29(12) . . ?
C01L C01C C00Y 123.58(13) . . ?
C00R C01D C00Y 110.83(11) . . ?
C00R C01D H01E 109.5 . . ?
C00R C01D H01F 109.5 . . ?
C00Y C01D H01E 109.5 . . ?
C00Y C01D H01F 109.5 . . ?
H01E C01D H01F 108.1 . . ?
C014 C01E H01G 121.1 . . ?
C015 C01E C014 117.79(14) . . ?
C015 C01E H01G 121.1 . . ?
C01V C01F P002 118.81(12) . . ?
C028 C01F P002 121.63(12) . . ?
C028 C01F C01V 119.54(14) . . ?
C01Z C01G P001 122.04(12) . . ?
C029 C01G P001 118.11(12) . . ?
C029 C01G C01Z 119.80(15) . . ?
C00R C01H O009 118.56(13) . . ?
C01K C01H O009 117.63(13) . . ?
C01K C01H C00R 123.71(13) . . ?
C00X C01I H01H 109.6 . . ?
C00X C01I H01I 109.6 . . ?
C00X C01I C01R 110.49(11) . . ?
H01H C01I H01I 108.1 . . ?
C01R C01I H01H 109.6 . . ?
C01R C01I H01I 109.6 . . ?
C00U C01J H01J 120.0 . . ?
C00U C01J C01R 119.98(14) . . ?
C01R C01J H01J 120.0 . . ?
C018 C01K H01K 121.2 . . ?
C01H C01K C018 117.69(14) . . ?
C01H C01K H01K 121.2 . . ?
C00M C01L H01L 121.0 . . ?
C01C C01L C00M 118.08(13) . . ?
C01C C01L H01L 121.0 . . ?
C00Q C01M H01M 109.6 . . ?
C00Q C01M H01N 109.6 . . ?
C00Z C01M C00Q 110.50(11) . . ?
C00Z C01M H01M 109.6 . . ?
C00Z C01M H01N 109.6 . . ?
H01M C01M H01N 108.1 . . ?
C014 C01O C018 102.46(12) . . ?
C014 C01O H01O 111.3 . . ?
C014 C01O H01P 111.3 . . ?
C018 C01O H01O 111.3 . . ?
C018 C01O H01P 111.3 . . ?
H01O C01O H01P 109.2 . . ?
C00S C01P C011 102.54(12) . . ?
C00S C01P H01Q 111.3 . . ?
C00S C01P H01R 111.3 . . ?
C011 C01P H01Q 111.3 . . ?
C011 C01P H01R 111.3 . . ?
H01Q C01P H01R 109.2 . . ?
C01A C01Q O007 117.58(13) . . ?
C01A C01Q C01R 123.70(13) . . ?
C01R C01Q O007 118.69(13) . . ?
C01J C01R C01I 120.56(13) . . ?
C01Q C01R C01I 121.85(13) . . ?
C01Q C01R C01J 117.47(13) . . ?
C01U C01S C021 119.14(15) . . ?
C01U C01S C02R 121.85(15) . . ?
C021 C01S C02R 119.01(15) . . ?
C019 C01T H01T 119.8 . . ?
C02C C01T C019 120.34(17) . . ?
C02C C01T H01T 119.8 . . ?
C01S C01U H01U 119.7 . . ?
C01S C01U C01X 120.58(15) . . ?
C01X C01U H01U 119.7 . . ?
C01F C01V H01V 120.0 . . ?
C02H C01V C01F 120.03(16) . . ?
C02H C01V H01V 120.0 . . ?
C027 C01W C026 119.60(16) . . ?
C02F C01W C026 122.26(16) . . ?
C02F C01W C027 118.14(17) . . ?
C01U C01X H01X 120.2 . . ?
C022 C01X C01U 119.51(16) . . ?
C022 C01X H01X 120.2 . . ?
C020 C01Y C02X 120.1(2) . . ?
C02I C01Y C020 120.46(18) . . ?
C02I C01Y C02X 119.36(19) . . ?
C01G C01Z H01Z 120.2 . . ?
C02T C01Z C01G 119.64(17) . . ?
C02T C01Z H01Z 120.2 . . ?
C01Y C020 H020 120.2 . . ?
C02G C020 C01Y 119.51(19) . . ?
C02G C020 H020 120.2 . . ?
C01S C021 H021 119.5 . . ?
C02K C021 C01S 120.95(16) . . ?
C02K C021 H021 119.5 . . ?
C01X C022 C02K 120.58(16) . . ?
C01X C022 C02Y 120.36(19) . . ?
C02K C022 C02Y 119.06(18) . . ?
C02B C023 C02G 118.57(18) . . ?
C02B C023 C02N 120.98(18) . . ?
C02G C023 C02N 120.41(16) . . ?
C02E C025 C02Z 119.29(19) . . ?
C02L C025 C02E 119.86(18) . . ?
C02L C025 C02Z 120.85(19) . . ?
O00E C026 C01W 114.52(16) . . ?
O00E C026 H02J 108.6 . . ?
O00E C026 H02K 108.6 . . ?
C01W C026 H02J 108.6 . . ?
C01W C026 H02K 108.6 . . ?
H02J C026 H02K 107.6 . . ?
C01W C027 H027 119.4 . . ?
C02E C027 C01W 121.14(17) . . ?
C02E C027 H027 119.4 . . ?
C01F C028 H028 120.0 . . ?
C01F C028 C02U 120.01(17) . . ?
C02U C028 H028 120.0 . . ?
C01G C029 H029 120.0 . . ?
C01G C029 C02V 119.96(18) . . ?
C02V C029 H029 120.0 . . ?
C019 C02A H02A 120.2 . . ?
C02O C02A C019 119.64(17) . . ?
C02O C02A H02A 120.2 . . ?
C023 C02B H02B 119.5 . . ?
C02I C02B C023 120.99(19) . . ?
C02I C02B H02B 119.5 . . ?
C01T C02C H02C 120.1 . . ?
C02D C02C C01T 119.77(17) . . ?
C02D C02C H02C 120.1 . . ?
C02C C02D H02D 119.8 . . ?
C02C C02D C02O 120.50(16) . . ?
C02O C02D H02D 119.8 . . ?
C025 C02E C027 119.76(18) . . ?
C025 C02E H02L 120.1 . . ?
C027 C02E H02L 120.1 . . ?
C01W C02F H02N 119.5 . . ?
C01W C02F C02L 120.94(18) . . ?
C02L C02F H02N 119.5 . . ?
C020 C02G C023 120.98(17) . . ?
C020 C02G H02G 119.5 . . ?
C023 C02G H02G 119.5 . . ?
C01V C02H H02H 120.0 . . ?
C02M C02H C01V 119.93(17) . . ?
C02M C02H H02H 120.0 . . ?
C01Y C02I C02B 119.46(17) . . ?
C01Y C02I H02I 120.3 . . ?
C02B C02I H02I 120.3 . . ?
C021 C02K C022 119.18(16) . . ?
C021 C02K H02Q 120.4 . . ?
C022 C02K H02Q 120.4 . . ?
C025 C02L C02F 120.09(18) . . ?
C025 C02L H02P 120.0 . . ?
C02F C02L H02P 120.0 . . ?
C02H C02M H02M 119.8 . . ?
C02H C02M C02U 120.36(16) . . ?
C02U C02M H02M 119.8 . . ?
O00D C02N C023 111.34(16) . . ?
O00D C02N H02E 109.4 . . ?
O00D C02N H02F 109.4 . . ?
C023 C02N H02E 109.4 . . ?
C023 C02N H02F 109.4 . . ?
H02E C02N H02F 108.0 . . ?
C02A C02O H02O 119.9 . . ?
C02D C02O C02A 120.17(18) . . ?
C02D C02O H02O 119.9 . . ?
O00F C02R C01S 114.40(15) . . ?
O00F C02R H02R 108.7 . . ?
O00F C02R H02W 108.7 . . ?
C01S C02R H02R 108.7 . . ?
C01S C02R H02W 108.7 . . ?
H02R C02R H02W 107.6 . . ?
C02T C02S H02S 119.7 . . ?
C02T C02S C02V 120.53(17) . . ?
C02V C02S H02S 119.7 . . ?
C01Z C02T H02T 119.8 . . ?
C02S C02T C01Z 120.46(18) . . ?
C02S C02T H02T 119.8 . . ?
C028 C02U H02U 119.9 . . ?
C02M C02U C028 120.13(18) . . ?
C02M C02U H02U 119.9 . . ?
C029 C02V H02V 120.2 . . ?
C02S C02V C029 119.59(19) . . ?
C02S C02V H02V 120.2 . . ?
F00N C02X F01N 104.4(5) . . ?
F00N C02X C01Y 114.4(4) . . ?
F01N C02X C01Y 109.4(3) . . ?
F02P C02X F00N 109.0(5) . . ?
F02P C02X F01N 103.5(4) . . ?
F02P C02X C01Y 114.9(4) . . ?
F7 C02X C01Y 120.9(5) . . ?
F7 C02X F13 104.2(9) . . ?
F7 C02X F20 107.6(8) . . ?
F13 C02X C01Y 113.2(7) . . ?
F13 C02X F20 99.7(8) . . ?
F20 C02X C01Y 109.1(5) . . ?
F00I C02Y C022 115.1(3) . . ?
F00I C02Y F02Q 102.6(4) . . ?
C022 C02Y F1 106.6(3) . . ?
F02J C02Y F00I 112.6(4) . . ?
F02J C02Y C022 114.3(2) . . ?
F02J C02Y F02Q 101.4(3) . . ?
F02Q C02Y C022 109.1(3) . . ?
F5 C02Y C022 122.7(4) . . ?
F5 C02Y F1 100.6(9) . . ?
F5 C02Y F8 110.7(8) . . ?
F8 C02Y C022 117.1(6) . . ?
F8 C02Y F1 92.6(8) . . ?
F024 C02Z C025 112.6(3) . . ?
F024 C02Z F02W 96.3(3) . . ?
F02W C02Z C025 112.36(19) . . ?
F030 C02Z F024 108.7(5) . . ?
F030 C02Z C025 115.8(3) . . ?
F030 C02Z F02W 109.2(4) . . ?
F2 C02Z C025 112.0(3) . . ?
F2 C02Z F6 100.7(6) . . ?
F3 C02Z C025 116.7(4) . . ?
F3 C02Z F2 117.5(7) . . ?
F3 C02Z F6 98.9(7) . . ?
F6 C02Z C025 108.3(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 O005 C00K C00Q -85.04(14) . . . . ?
P001 O005 C00K C016 94.65(14) . . . . ?
P001 O008 C012 C00Z 82.33(15) . . . . ?
P001 O008 C012 C01B -99.94(14) . . . . ?
P001 C01G C01Z C02T 176.47(15) . . . . ?
P001 C01G C029 C02V -176.53(17) . . . . ?
P002 O004 C01C C00Y 83.37(15) . . . . ?
P002 O004 C01C C01L -100.51(14) . . . . ?
P002 O009 C01H C00R -84.49(15) . . . . ?
P002 O009 C01H C01K 98.94(14) . . . . ?
P002 C01F C01V C02H -176.86(13) . . . . ?
P002 C01F C028 C02U 176.92(16) . . . . ?
P003 O006 C015 C00X 84.35(15) . . . . ?
P003 O006 C015 C01E -95.42(14) . . . . ?
P003 O007 C01Q C01A 97.20(14) . . . . ?
P003 O007 C01Q C01R -84.68(15) . . . . ?
P003 C019 C01T C02C -177.77(13) . . . . ?
P003 C019 C02A C02O 176.55(15) . . . . ?
O004 P002 O009 C01H 83.84(12) . . . . ?
O004 P002 C01F C01V -146.48(12) . . . . ?
O004 P002 C01F C028 35.51(15) . . . . ?
O004 C01C C01L C00M -176.91(12) . . . . ?
O005 P001 O008 C012 -86.58(11) . . . . ?
O005 P001 C01G C01Z -87.78(14) . . . . ?
O005 P001 C01G C029 89.52(14) . . . . ?
O005 C00K C00Q C013 179.24(12) . . . . ?
O005 C00K C00Q C01M 3.7(2) . . . . ?
O005 C00K C016 C00G -177.67(12) . . . . ?
O006 P003 O007 C01Q 88.37(11) . . . . ?
O006 P003 C019 C01T -154.04(12) . . . . ?
O006 P003 C019 C02A 28.17(15) . . . . ?
O006 C015 C01E C014 178.64(12) . . . . ?
O007 P003 O006 C015 -88.35(11) . . . . ?
O007 P003 C019 C01T 96.56(13) . . . . ?
O007 P003 C019 C02A -81.22(14) . . . . ?
O007 C01Q C01R C01I 7.2(2) . . . . ?
O007 C01Q C01R C01J -176.96(12) . . . . ?
O008 P001 O005 C00K 89.11(10) . . . . ?
O008 P001 C01G C01Z 21.71(15) . . . . ?
O008 P001 C01G C029 -160.99(13) . . . . ?
O008 C012 C01B C011 -178.17(12) . . . . ?
O009 P002 O004 C01C -83.65(12) . . . . ?
O009 P002 C01F C01V 104.89(13) . . . . ?
O009 P002 C01F C028 -73.12(15) . . . . ?
O009 C01H C01K C018 177.74(12) . . . . ?
O00A P003 O006 C015 36.65(12) . . . . ?
O00A P003 O007 C01Q -37.31(13) . . . . ?
O00A P003 C019 C01T -27.74(15) . . . . ?
O00A P003 C019 C02A 154.47(13) . . . . ?
O00B P001 O005 C00K -36.91(12) . . . . ?
O00B P001 O008 C012 38.13(13) . . . . ?
O00B P001 C01G C01Z 148.82(14) . . . . ?
O00B P001 C01G C029 -33.88(16) . . . . ?
O00C P002 O004 C01C 44.04(13) . . . . ?
O00C P002 O009 C01H -44.55(13) . . . . ?
O00C P002 C01F C01V -19.94(15) . . . . ?
O00C P002 C01F C028 162.05(14) . . . . ?
C00G C00H C00O C00M -1.59(15) . . . . ?
C00G C00H C00O C00T -179.64(14) . . . . ?
C00G C00H C013 C00Q 1.5(2) . . . . ?
C00H C00G C016 C00K -1.8(2) . . . . ?
C00H C00G C017 C00M 0.79(15) . . . . ?
C00H C00O C00T C00Y 176.81(13) . . . . ?
C00J C00V C018 C01K 177.69(12) . . . . ?
C00J C00V C018 C01O -1.21(16) . . . . ?
C00J C014 C01E C015 1.7(2) . . . . ?
C00J C014 C01O C018 -0.24(15) . . . . ?
C00K C00Q C013 C00H -1.3(2) . . . . ?
C00K C00Q C01M C00Z 88.93(16) . . . . ?
C00L C00U C01J C01R -177.15(14) . . . . ?
C00L C00W C00Z C012 1.4(2) . . . . ?
C00L C00W C00Z C01M -175.13(12) . . . . ?
C00L C011 C01B C012 0.9(2) . . . . ?
C00L C011 C01P C00S -0.19(15) . . . . ?
C00M C00O C00T C00Y -1.0(2) . . . . ?
C00O C00H C013 C00Q -174.72(13) . . . . ?
C00O C00M C017 C00G -1.80(15) . . . . ?
C00O C00M C01L C01C -0.7(2) . . . . ?
C00O C00T C00Y C01C -0.6(2) . . . . ?
C00O C00T C00Y C01D -177.70(12) . . . . ?
C00P C00R C01D C00Y -89.62(16) . . . . ?
C00P C00R C01H O009 -177.52(12) . . . . ?
C00P C00R C01H C01K -1.2(2) . . . . ?
C00P C00V C018 C01K -0.8(2) . . . . ?
C00P C00V C018 C01O -179.69(12) . . . . ?
C00Q C00K C016 C00G 2.0(2) . . . . ?
C00R C00P C00V C00J -177.13(13) . . . . ?
C00R C00P C00V C018 1.0(2) . . . . ?
C00R C01H C01K C018 1.4(2) . . . . ?
C00S C00U C01J C01R -0.4(2) . . . . ?
C00S C01A C01Q O007 178.12(12) . . . . ?
C00S C01A C01Q C01R 0.1(2) . . . . ?
C00T C00Y C01C O004 177.52(12) . . . . ?
C00T C00Y C01C C01L 1.7(2) . . . . ?
C00T C00Y C01D C00R 90.81(16) . . . . ?
C00U C00L C00W C00Z 176.35(13) . . . . ?
C00U C00L C011 C01B -178.10(13) . . . . ?
C00U C00L C011 C01P 0.69(16) . . . . ?
C00U C00S C01A C01Q -1.4(2) . . . . ?
C00U C00S C01P C011 -0.42(15) . . . . ?
C00U C01J C01R C01I 175.07(13) . . . . ?
C00U C01J C01R C01Q -0.9(2) . . . . ?
C00V C00J C010 C00X 175.62(13) . . . . ?
C00V C00J C014 C01E -178.04(12) . . . . ?
C00V C00J C014 C01O -0.46(15) . . . . ?
C00V C00P C00R C01D 176.43(12) . . . . ?
C00V C00P C00R C01H 0.0(2) . . . . ?
C00V C018 C01K C01H -0.4(2) . . . . ?
C00V C018 C01O C014 0.89(15) . . . . ?
C00W C00L C00U C00S -178.60(14) . . . . ?
C00W C00L C00U C01J -1.5(3) . . . . ?
C00W C00L C011 C01B -0.2(2) . . . . ?
C00W C00L C011 C01P 178.62(13) . . . . ?
C00W C00Z C012 O008 176.95(12) . . . . ?
C00W C00Z C012 C01B -0.6(2) . . . . ?
C00W C00Z C01M C00Q 91.83(15) . . . . ?
C00X C015 C01E C014 -1.1(2) . . . . ?
C00X C01I C01R C01J -91.24(16) . . . . ?
C00X C01I C01R C01Q 84.52(16) . . . . ?
C00Y C01C C01L C00M -1.0(2) . . . . ?
C00Z C012 C01B C011 -0.5(2) . . . . ?
C010 C00J C00V C00P 2.1(2) . . . . ?
C010 C00J C00V C018 -176.16(14) . . . . ?
C010 C00J C014 C01E -0.5(2) . . . . ?
C010 C00J C014 C01O 177.06(13) . . . . ?
C010 C00X C015 O006 179.62(12) . . . . ?
C010 C00X C015 C01E -0.6(2) . . . . ?
C010 C00X C01I C01R 87.92(16) . . . . ?
C011 C00L C00U C00S -0.96(16) . . . . ?
C011 C00L C00U C01J 176.09(14) . . . . ?
C011 C00L C00W C00Z -1.0(2) . . . . ?
C012 C00Z C01M C00Q -84.55(16) . . . . ?
C013 C00H C00O C00M 175.01(14) . . . . ?
C013 C00H C00O C00T -3.0(3) . . . . ?
C013 C00Q C01M C00Z -86.43(16) . . . . ?
C014 C00J C00V C00P 179.34(14) . . . . ?
C014 C00J C00V C018 1.05(15) . . . . ?
C014 C00J C010 C00X -1.3(2) . . . . ?
C015 C00X C010 C00J 1.8(2) . . . . ?
C015 C00X C01I C01R -87.80(16) . . . . ?
C016 C00G C00H C00O 177.09(12) . . . . ?
C016 C00G C00H C013 0.1(2) . . . . ?
C016 C00G C017 C00M -175.48(14) . . . . ?
C016 C00K C00Q C013 -0.4(2) . . . . ?
C016 C00K C00Q C01M -175.95(13) . . . . ?
C017 C00G C00H C00O 0.42(15) . . . . ?
C017 C00G C00H C013 -176.55(12) . . . . ?
C017 C00G C016 C00K 174.18(14) . . . . ?
C017 C00M C00O C00H 2.13(16) . . . . ?
C017 C00M C00O C00T -179.58(12) . . . . ?
C017 C00M C01L C01C -179.14(14) . . . . ?
C019 P003 O006 C015 164.91(11) . . . . ?
C019 P003 O007 C01Q -164.35(11) . . . . ?
C019 C01T C02C C02D 1.1(3) . . . . ?
C019 C02A C02O C02D 1.2(3) . . . . ?
C01A C00S C00U C00L 178.99(13) . . . . ?
C01A C00S C00U C01J 1.6(2) . . . . ?
C01A C00S C01P C011 -178.33(15) . . . . ?
C01A C01Q C01R C01I -174.83(14) . . . . ?
C01A C01Q C01R C01J 1.0(2) . . . . ?
C01B C011 C01P C00S 178.45(14) . . . . ?
C01C C00Y C01D C00R -86.16(16) . . . . ?
C01D C00R C01H O009 6.1(2) . . . . ?
C01D C00R C01H C01K -177.56(13) . . . . ?
C01D C00Y C01C O004 -5.4(2) . . . . ?
C01D C00Y C01C C01L 178.72(13) . . . . ?
C01E C014 C01O C018 177.04(14) . . . . ?
C01F P002 O004 C01C 171.54(11) . . . . ?
C01F P002 O009 C01H -171.16(11) . . . . ?
C01F C01V C02H C02M -0.8(3) . . . . ?
C01F C028 C02U C02M 0.5(3) . . . . ?
C01G P001 O005 C00K -163.73(10) . . . . ?
C01G P001 O008 C012 167.12(11) . . . . ?
C01G C01Z C02T C02S -0.5(3) . . . . ?
C01G C029 C02V C02S 0.3(3) . . . . ?
C01H C00R C01D C00Y 86.68(16) . . . . ?
C01I C00X C010 C00J -174.10(12) . . . . ?
C01I C00X C015 O006 -4.5(2) . . . . ?
C01I C00X C015 C01E 175.23(13) . . . . ?
C01K C018 C01O C014 -177.87(14) . . . . ?
C01L C00M C00O C00H -176.55(12) . . . . ?
C01L C00M C00O C00T 1.7(2) . . . . ?
C01L C00M C017 C00G 176.73(14) . . . . ?
C01M C00Q C013 C00H 174.21(12) . . . . ?
C01M C00Z C012 O008 -6.57(19) . . . . ?
C01M C00Z C012 C01B 175.85(13) . . . . ?
C01O C014 C01E C015 -175.38(14) . . . . ?
C01O C018 C01K C01H 178.30(14) . . . . ?
C01P C00S C00U C00L 0.85(16) . . . . ?
C01P C00S C00U C01J -176.54(13) . . . . ?
C01P C00S C01A C01Q 176.32(14) . . . . ?
C01P C011 C01B C012 -177.58(14) . . . . ?
C01S C01U C01X C022 -1.4(2) . . . . ?
C01S C021 C02K C022 -1.3(3) . . . . ?
C01T C019 C02A C02O -1.2(3) . . . . ?
C01T C02C C02D C02O -1.0(3) . . . . ?
C01U C01S C021 C02K 2.4(3) . . . . ?
C01U C01S C02R O00F -9.0(3) . . . . ?
C01U C01X C022 C02K 2.4(3) . . . . ?
C01U C01X C022 C02Y -177.02(17) . . . . ?
C01V C01F C028 C02U -1.1(3) . . . . ?
C01V C02H C02M C02U 0.3(3) . . . . ?
C01W C027 C02E C025 -0.1(3) . . . . ?
C01W C02F C02L C025 0.8(3) . . . . ?
C01X C022 C02K C021 -1.1(3) . . . . ?
C01X C022 C02Y F00I -139.1(4) . . . . ?
C01X C022 C02Y F02J 88.2(4) . . . . ?
C01X C022 C02Y F02Q -24.5(3) . . . . ?
C01X C022 C02Y F1 137.5(8) . . . . ?
C01X C022 C02Y F5 22.6(14) . . . . ?
C01X C022 C02Y F8 -120.6(9) . . . . ?
C01Y C020 C02G C023 -1.1(3) . . . . ?
C01Z C01G C029 C02V 0.8(3) . . . . ?
C020 C01Y C02I C02B -0.1(3) . . . . ?
C020 C01Y C02X F00N -10.9(5) . . . . ?
C020 C01Y C02X F01N 105.9(3) . . . . ?
C020 C01Y C02X F02P -138.1(4) . . . . ?
C020 C01Y C02X F7 126.2(10) . . . . ?
C020 C01Y C02X F13 1.7(7) . . . . ?
C020 C01Y C02X F20 -108.3(6) . . . . ?
C021 C01S C01U C01X -1.0(2) . . . . ?
C021 C01S C02R O00F 171.63(16) . . . . ?
C023 C02B C02I C01Y -1.6(3) . . . . ?
C026 C01W C027 C02E -177.19(17) . . . . ?
C026 C01W C02F C02L 176.78(17) . . . . ?
C027 C01W C026 O00E -178.40(15) . . . . ?
C027 C01W C02F C02L -2.6(3) . . . . ?
C028 C01F C01V C02H 1.2(2) . . . . ?
C029 C01G C01Z C02T -0.8(3) . . . . ?
C02A C019 C01T C02C 0.1(2) . . . . ?
C02B C023 C02G C020 -0.6(3) . . . . ?
C02B C023 C02N O00D 110.54(19) . . . . ?
C02C C02D C02O C02A -0.1(3) . . . . ?
C02E C025 C02L C02F 1.4(3) . . . . ?
C02E C025 C02Z F024 51.5(4) . . . . ?
C02E C025 C02Z F02W -55.9(4) . . . . ?
C02E C025 C02Z F030 177.6(6) . . . . ?
C02E C025 C02Z F2 -114.6(8) . . . . ?
C02E C025 C02Z F3 24.8(9) . . . . ?
C02E C025 C02Z F6 135.2(6) . . . . ?
C02F C01W C026 O00E 2.2(2) . . . . ?
C02F C01W C027 C02E 2.2(3) . . . . ?
C02G C023 C02B C02I 2.0(3) . . . . ?
C02G C023 C02N O00D -67.2(2) . . . . ?
C02H C02M C02U C028 -0.1(3) . . . . ?
C02I C01Y C020 C02G 1.4(3) . . . . ?
C02I C01Y C02X F00N 171.2(4) . . . . ?
C02I C01Y C02X F01N -72.1(4) . . . . ?
C02I C01Y C02X F02P 43.9(4) . . . . ?
C02I C01Y C02X F7 -51.8(10) . . . . ?
C02I C01Y C02X F13 -176.3(7) . . . . ?
C02I C01Y C02X F20 73.7(6) . . . . ?
C02K C022 C02Y F00I 41.4(5) . . . . ?
C02K C022 C02Y F02J -91.3(4) . . . . ?
C02K C022 C02Y F02Q 156.0(3) . . . . ?
C02K C022 C02Y F1 -42.0(8) . . . . ?
C02K C022 C02Y F5 -156.8(14) . . . . ?
C02K C022 C02Y F8 59.9(9) . . . . ?
C02L C025 C02E C027 -1.8(3) . . . . ?
C02L C025 C02Z F024 -128.8(3) . . . . ?
C02L C025 C02Z F02W 123.8(4) . . . . ?
C02L C025 C02Z F030 -2.7(7) . . . . ?
C02L C025 C02Z F2 65.1(8) . . . . ?
C02L C025 C02Z F3 -155.5(9) . . . . ?
C02L C025 C02Z F6 -45.1(6) . . . . ?
C02N C023 C02B C02I -175.75(17) . . . . ?
C02N C023 C02G C020 177.12(17) . . . . ?
C02R C01S C01U C01X 179.61(16) . . . . ?
C02R C01S C021 C02K -178.22(17) . . . . ?
C02T C02S C02V C029 -1.6(4) . . . . ?
C02V C02S C02T C01Z 1.7(4) . . . . ?
C02X C01Y C020 C02G -176.48(18) . . . . ?
C02X C01Y C02I C02B 177.82(18) . . . . ?
C02Y C022 C02K C021 178.37(17) . . . . ?
C02Z C025 C02E C027 177.91(19) . . . . ?
C02Z C025 C02L C02F -178.29(19) . . . . ?

_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_G25_F[3]A1-[P(O)Ph]3_4-Methylpropiophenone
_database_code_depnum_ccdc_archive 'CCDC 2330060'
loop_
_audit_author_name
_audit_author_address
'heng li'
;Nanjing university
China
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2024-04-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        G25_F[3]A1-[P(O)Ph]3_4-Methylpropiophenone
_chemical_formula_moiety         'C60 H39 O9 P3, C10 H12 O, H2 O'
_chemical_formula_sum            'C70 H53 O11 P3'
_chemical_formula_weight         1163.03
_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'

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

_cell_length_a                   11.7390(5)
_cell_length_b                   16.0204(6)
_cell_length_c                   17.1979(7)
_cell_angle_alpha                80.920(2)
_cell_angle_beta                 84.697(3)
_cell_angle_gamma                76.830(2)
_cell_volume                     3104.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8440
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      67.61
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0866 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.8415.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33673
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.454
_diffrn_reflns_theta_min         2.606
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7152
_reflns_number_total             10964
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         10964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.088
_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)+(0.1145P)²+1.1026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2239
_refine_special_details          SQUEEZE
_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,H) groups
2.a Riding coordinates:
 O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B), C014(H01A,H01B), C016(H01C,H01D), C017(H01E,H01F), C019(H01G,
 H01H), C01L(H01L,H01M), C027(H02A,H02B)
2.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00O(H00O), C00P(H00P), C00W(H00W), C00Y(H00Y),
 C011(H011), C012(H012), C015(H015), C01F(H01I), C01H(H01J), C01J(H01K),
 C01M(H01N), C01N(H01O), C01O(H01P), C01P(H01Q), C01Q(H01R), C01T(H01T),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C028(H028),
 C029(H029)
2.d Idealised Me refined as rotating group:
 C02A(H02C,H02D,H02E), C02C(H02F,H02G,H02H)
;
_atom_sites_solution_hydrogens   mixed
_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
P001 P 1.12639(8) -0.06729(6) 0.11025(6) 0.0552(3) Uani 1 1 d . . . . .
P002 P 0.48789(9) 0.14777(6) 0.60631(6) 0.0566(3) Uani 1 1 d . . . . .
P003 P 0.65852(9) 0.62616(6) 0.07953(6) 0.0593(3) Uani 1 1 d . . . . .
O004 O 0.6114(2) 0.08411(16) 0.62080(15) 0.0593(6) Uani 1 1 d . . . . .
O005 O 1.1974(2) 0.00648(15) 0.08061(16) 0.0596(6) Uani 1 1 d . . . . .
O006 O 0.5042(2) 0.24108(16) 0.61590(15) 0.0597(6) Uani 1 1 d . . . . .
O007 O 1.1589(2) -0.10077(15) 0.19922(16) 0.0616(7) Uani 1 1 d . . . . .
O008 O 0.7929(2) 0.60047(15) 0.05480(16) 0.0601(6) Uani 1 1 d . . . . .
O009 O 1.0010(2) -0.03995(16) 0.10080(16) 0.0623(7) Uani 1 1 d . . . . .
O00A O 0.6492(3) 0.64926(15) 0.16652(16) 0.0646(7) Uani 1 1 d . . . . .
O00B O 0.5961(3) 0.55947(17) 0.0722(2) 0.0754(8) Uani 1 1 d . . . . .
O00C O 0.4392(3) 0.14380(19) 0.53252(17) 0.0712(7) Uani 1 1 d . . . . .
C00D C 0.6356(3) 0.4010(2) 0.4328(2) 0.0532(8) Uani 1 1 d . . . . .
C00E C 0.6704(3) 0.2831(2) 0.5391(2) 0.0520(8) Uani 1 1 d . . . . .
C00F C 0.8781(3) 0.0441(2) 0.4458(2) 0.0531(8) Uani 1 1 d . . . . .
C00G C 0.9466(3) 0.3790(2) 0.0335(2) 0.0555(9) Uani 1 1 d . . . . .
C00H C 0.9041(3) 0.4907(2) 0.1481(2) 0.0517(8) Uani 1 1 d . . . . .
C00I C 0.8030(3) -0.0136(2) 0.4641(2) 0.0544(8) Uani 1 1 d . . . . .
C00J C 0.6576(3) 0.4634(2) 0.3641(2) 0.0539(8) Uani 1 1 d . . . . .
C00K C 0.8777(3) 0.4613(2) 0.0159(2) 0.0576(9) Uani 1 1 d . . . . .
H00K H 0.8455 0.4799 -0.0329 0.069 Uiso 1 1 calc R U . . .
C00L C 1.0523(3) 0.0515(2) 0.3422(2) 0.0537(8) Uani 1 1 d . . . . .
H00L H 1.0680 0.1009 0.3572 0.064 Uiso 1 1 calc R U . . .
C00M C 0.9944(3) 0.3520(2) 0.1074(2) 0.0534(8) Uani 1 1 d . . . . .
C00N C 0.7742(3) 0.1298(2) 0.5438(2) 0.0517(8) Uani 1 1 d . . . . .
C00O C 0.7628(3) 0.4769(2) 0.3248(2) 0.0541(8) Uani 1 1 d . . . . .
H00O H 0.8338 0.4447 0.3434 0.065 Uiso 1 1 calc R U . . .
C00P C 0.7132(3) 0.3380(2) 0.4783(2) 0.0520(8) Uani 1 1 d . . . . .
H00P H 0.7936 0.3325 0.4682 0.062 Uiso 1 1 calc R U . . .
C00Q C 0.9626(3) 0.0158(2) 0.3817(2) 0.0520(8) Uani 1 1 d . . . . .
C00R C 1.1196(3) 0.0140(2) 0.2801(2) 0.0537(8) Uani 1 1 d . . . . .
C00S C 1.1491(3) 0.0938(2) 0.0915(2) 0.0543(8) Uani 1 1 d . . . . .
C00T C 0.5493(3) 0.2947(2) 0.5527(2) 0.0548(8) Uani 1 1 d . . . . .
C00U C 1.2116(3) 0.0551(2) 0.2335(2) 0.0583(9) Uani 1 1 d . . . . .
H00A H 1.2737 0.0106 0.2143 0.070 Uiso 1 1 calc R U . . .
H00B H 1.2454 0.0851 0.2671 0.070 Uiso 1 1 calc R U . . .
C00V C 0.8584(3) 0.5150(2) 0.0740(2) 0.0549(8) Uani 1 1 d . . . . .
C00W C 0.8638(3) 0.1151(2) 0.4858(2) 0.0507(8) Uani 1 1 d . . . . .
H00W H 0.9144 0.1529 0.4736 0.061 Uiso 1 1 calc R U . . .
C00X C 1.1589(3) 0.1190(2) 0.1638(2) 0.0541(8) Uani 1 1 d . . . . .
C00Y C 0.9741(3) 0.4079(2) 0.1638(2) 0.0537(8) Uani 1 1 d . . . . .
H00Y H 1.0075 0.3900 0.2123 0.064 Uiso 1 1 calc R U . . .
C00Z C 1.0499(3) 0.2334(2) 0.0392(2) 0.0548(8) Uani 1 1 d . . . . .
C010 C 0.5147(3) 0.4116(2) 0.4473(2) 0.0546(8) Uani 1 1 d . . . . .
C011 C 0.4705(3) 0.3584(2) 0.5086(2) 0.0562(9) Uani 1 1 d . . . . .
H011 H 0.3902 0.3652 0.5199 0.067 Uiso 1 1 calc R U . . .
C012 C 1.0965(3) 0.1487(2) 0.0291(2) 0.0576(9) Uani 1 1 d . . . . .
H012 H 1.0924 0.1291 -0.0185 0.069 Uiso 1 1 calc R U . . .
C013 C 1.0572(3) 0.2616(2) 0.1112(2) 0.0521(8) Uani 1 1 d . . . . .
C014 C 0.9822(4) 0.3069(2) -0.0170(2) 0.0591(9) Uani 1 1 d . . . . .
H01A H 1.0313 0.3229 -0.0629 0.071 Uiso 1 1 calc R U . . .
H01B H 0.9141 0.2915 -0.0341 0.071 Uiso 1 1 calc R U . . .
C015 C 1.1119(3) 0.2049(2) 0.1729(2) 0.0554(8) Uani 1 1 d . . . . .
H015 H 1.1171 0.2243 0.2204 0.066 Uiso 1 1 calc R U . . .
C016 C 0.7534(3) 0.2095(2) 0.5847(2) 0.0536(8) Uani 1 1 d . . . . .
H01C H 0.7203 0.1969 0.6379 0.064 Uiso 1 1 calc R U . . .
H01D H 0.8273 0.2258 0.5880 0.064 Uiso 1 1 calc R U . . .
C017 C 0.8741(3) 0.5493(2) 0.2111(2) 0.0550(8) Uani 1 1 d . . . . .
H01E H 0.8660 0.6090 0.1866 0.066 Uiso 1 1 calc R U . . .
H01F H 0.9374 0.5361 0.2465 0.066 Uiso 1 1 calc R U . . .
C018 C 1.2049(3) -0.1533(2) 0.0609(3) 0.0608(9) Uani 1 1 d . . . . .
C019 C 0.4511(3) 0.4834(2) 0.3895(2) 0.0584(9) Uani 1 1 d . . . . .
H01G H 0.4046 0.5301 0.4161 0.070 Uiso 1 1 calc R U . . .
H01H H 0.4005 0.4626 0.3591 0.070 Uiso 1 1 calc R U . . .
C01A C 0.6523(4) 0.5850(2) 0.2336(2) 0.0612(10) Uani 1 1 d . . . . .
C01B C 0.5500(4) 0.5123(2) 0.3380(2) 0.0580(9) Uani 1 1 d . . . . .
C01C C 0.7616(3) 0.5386(2) 0.2578(2) 0.0542(8) Uani 1 1 d . . . . .
C01D C 1.0916(3) -0.0607(2) 0.2610(2) 0.0551(8) Uani 1 1 d . . . . .
C01E C 0.9383(3) -0.0589(2) 0.3609(2) 0.0554(8) Uani 1 1 d . . . . .
C01F C 0.7128(3) 0.0005(2) 0.5207(2) 0.0590(9) Uani 1 1 d . . . . .
H01I H 0.6617 -0.0370 0.5328 0.071 Uiso 1 1 calc R U . . .
C01G C 0.7001(3) 0.0723(2) 0.5594(2) 0.0538(8) Uani 1 1 d . . . . .
C01H C 1.0029(3) -0.0978(2) 0.2996(2) 0.0586(9) Uani 1 1 d . . . . .
H01J H 0.9871 -0.1472 0.2849 0.070 Uiso 1 1 calc R U . . .
C01I C 0.6144(4) 0.7295(2) 0.0228(3) 0.0629(10) Uani 1 1 d . . . . .
C01J C 0.5469(4) 0.5744(2) 0.2723(2) 0.0604(9) Uani 1 1 d . . . . .
H01K H 0.4761 0.6082 0.2547 0.072 Uiso 1 1 calc R U . . .
C01K C 0.4065(3) 0.1183(3) 0.6939(2) 0.0608(9) Uani 1 1 d . . . . .
C01L C 0.8369(4) -0.0843(3) 0.4122(3) 0.0647(10) Uani 1 1 d . . . . .
H01L H 0.8608 -0.1406 0.4434 0.078 Uiso 1 1 calc R U . . .
H01M H 0.7728 -0.0851 0.3809 0.078 Uiso 1 1 calc R U . . .
C01M C 0.6269(4) 0.7361(3) -0.0586(3) 0.0765(12) Uani 1 1 d . . . . .
H01N H 0.6628 0.6877 -0.0823 0.092 Uiso 1 1 calc R U . . .
C01N C 0.4072(4) 0.0329(3) 0.7184(3) 0.0854(14) Uani 1 1 d . . . . .
H01O H 0.4594 -0.0092 0.6937 0.102 Uiso 1 1 calc R U . . .
C01O C 1.2027(4) -0.1433(3) -0.0205(3) 0.0736(12) Uani 1 1 d . . . . .
H01P H 1.1608 -0.0924 -0.0477 0.088 Uiso 1 1 calc R U . . .
C01P C 1.2661(4) -0.2305(3) 0.1007(3) 0.0789(13) Uani 1 1 d . . . . .
H01Q H 1.2685 -0.2379 0.1554 0.095 Uiso 1 1 calc R U . . .
C01Q C 0.3303(5) 0.1791(3) 0.7332(3) 0.0867(14) Uani 1 1 d . . . . .
H01R H 0.3292 0.2376 0.7180 0.104 Uiso 1 1 calc R U . . .
C01R C 1.4203(5) 0.2838(3) 0.3072(3) 0.0783(12) Uani 1 1 d . . . . .
O01S O 1.2279(5) 0.3614(4) 0.2805(4) 0.157(2) Uani 1 1 d . . . . .
C01T C 0.5866(5) 0.8138(3) -0.1047(3) 0.0869(14) Uani 1 1 d . . . . .
H01T H 0.5948 0.8177 -0.1593 0.104 Uiso 1 1 calc R U . . .
C01U C 1.6660(5) 0.2566(3) 0.2838(3) 0.0852(14) Uani 1 1 d . . . . .
C01V C 1.2896(6) 0.3024(4) 0.3214(3) 0.0930(15) Uani 1 1 d . . . . .
C01W C 1.3233(5) -0.2854(3) -0.0213(4) 0.0950(17) Uani 1 1 d . . . . .
H01W H 1.3638 -0.3295 -0.0491 0.114 Uiso 1 1 calc R U . . .
C01X C 0.5608(5) 0.8010(3) 0.0564(3) 0.0917(16) Uani 1 1 d . . . . .
H01X H 0.5512 0.7976 0.1110 0.110 Uiso 1 1 calc R U . . .
C01Y C 1.4704(5) 0.3374(3) 0.2496(3) 0.0825(13) Uani 1 1 d . . . . .
H01Y H 1.4232 0.3827 0.2188 0.099 Uiso 1 1 calc R U . . .
C01Z C 1.4915(5) 0.2170(3) 0.3520(3) 0.0867(14) Uani 1 1 d . . . . .
H01Z H 1.4587 0.1807 0.3909 0.104 Uiso 1 1 calc R U . . .
C020 C 0.5354(6) 0.8841(4) -0.0707(4) 0.1001(18) Uani 1 1 d . . . . .
H020 H 0.5098 0.9368 -0.1021 0.120 Uiso 1 1 calc R U . . .
C021 C 1.5914(6) 0.3233(4) 0.2382(3) 0.0919(15) Uani 1 1 d . . . . .
H021 H 1.6241 0.3593 0.1990 0.110 Uiso 1 1 calc R U . . .
C022 C 1.3239(4) -0.2964(3) 0.0584(4) 0.0920(16) Uani 1 1 d . . . . .
H022 H 1.3633 -0.3486 0.0850 0.110 Uiso 1 1 calc R U . . .
C023 C 0.3305(5) 0.0080(4) 0.7803(4) 0.1005(18) Uani 1 1 d . . . . .
H023 H 0.3304 -0.0503 0.7956 0.121 Uiso 1 1 calc R U . . .
C024 C 1.6130(5) 0.2035(4) 0.3391(3) 0.0931(15) Uani 1 1 d . . . . .
H024 H 1.6598 0.1570 0.3690 0.112 Uiso 1 1 calc R U . . .
C025 C 1.2637(5) -0.2101(3) -0.0612(3) 0.0928(16) Uani 1 1 d . . . . .
H025 H 1.2638 -0.2033 -0.1159 0.111 Uiso 1 1 calc R U . . .
C026 C 0.2549(6) 0.1538(4) 0.7953(4) 0.110(2) Uani 1 1 d . . . . .
H026 H 0.2035 0.1953 0.8212 0.132 Uiso 1 1 calc R U . . .
C027 C 1.2310(5) 0.2520(4) 0.3877(4) 0.1011(17) Uani 1 1 d . . . . .
H02A H 1.2659 0.2537 0.4363 0.121 Uiso 1 1 calc R U . . .
H02B H 1.2474 0.1921 0.3787 0.121 Uiso 1 1 calc R U . . .
C028 C 0.2565(5) 0.0686(4) 0.8179(3) 0.1019(18) Uani 1 1 d . . . . .
H028 H 0.2064 0.0517 0.8595 0.122 Uiso 1 1 calc R U . . .
C029 C 0.5207(7) 0.8787(3) 0.0094(4) 0.113(2) Uani 1 1 d . . . . .
H029 H 0.4835 0.9273 0.0324 0.136 Uiso 1 1 calc R U . . .
C02A C 1.0997(6) 0.2832(4) 0.3991(4) 0.114(2) Uani 1 1 d . . . . .
H02C H 1.0629 0.2753 0.3540 0.170 Uiso 1 1 calc R U . . .
H02D H 1.0817 0.3435 0.4049 0.170 Uiso 1 1 calc R U . . .
H02E H 1.0711 0.2507 0.4455 0.170 Uiso 1 1 calc R U . . .
C02C C 1.7970(6) 0.2434(4) 0.2745(4) 0.114(2) Uani 1 1 d . . . . .
H02F H 1.8304 0.1850 0.2654 0.171 Uiso 1 1 calc R U . . .
H02G H 1.8261 0.2538 0.3216 0.171 Uiso 1 1 calc R U . . .
H02H H 1.8183 0.2829 0.2305 0.171 Uiso 1 1 calc R U . . .
O1 O 0.4090(5) 0.4783(4) 0.0847(4) 0.169(2) Uani 1 1 d . . . . .
H1A H 0.4562 0.5123 0.0770 0.254 Uiso 1 1 d R U . . .
H1B H 0.3860 0.4787 0.0391 0.254 Uiso 1 1 d 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
P001 O005 1.591(3) . ?
P001 O007 1.591(3) . ?
P001 O009 1.454(3) . ?
P001 C018 1.764(4) . ?
P002 O004 1.586(3) . ?
P002 O006 1.585(3) . ?
P002 O00C 1.455(3) . ?
P002 C01K 1.767(4) . ?
P003 O008 1.573(3) . ?
P003 O00A 1.585(3) . ?
P003 O00B 1.453(3) . ?
P003 C01I 1.776(4) . ?
O004 C01G 1.416(4) . ?
O005 C00S 1.419(4) . ?
O006 C00T 1.417(4) . ?
O007 C01D 1.412(4) . ?
O008 C00V 1.414(4) . ?
O00A C01A 1.417(5) . ?
C00D C00J 1.466(5) . ?
C00D C00P 1.388(5) . ?
C00D C010 1.393(5) . ?
C00E C00P 1.390(5) . ?
C00E C00T 1.393(5) . ?
C00E C016 1.511(5) . ?
C00F C00I 1.400(5) . ?
C00F C00Q 1.468(5) . ?
C00F C00W 1.389(5) . ?
C00G C00K 1.385(5) . ?
C00G C00M 1.402(5) . ?
C00G C014 1.515(5) . ?
C00H C00V 1.392(5) . ?
C00H C00Y 1.392(5) . ?
C00H C017 1.510(5) . ?
C00I C01F 1.375(5) . ?
C00I C01L 1.511(5) . ?
C00J C00O 1.396(5) . ?
C00J C01B 1.398(5) . ?
C00K H00K 0.9300 . ?
C00K C00V 1.390(5) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.385(5) . ?
C00L C00R 1.398(5) . ?
C00M C00Y 1.391(5) . ?
C00M C013 1.462(5) . ?
C00N C00W 1.387(5) . ?
C00N C016 1.514(5) . ?
C00N C01G 1.387(5) . ?
C00O H00O 0.9300 . ?
C00O C01C 1.393(5) . ?
C00P H00P 0.9300 . ?
C00Q C01E 1.397(5) . ?
C00R C00U 1.497(5) . ?
C00R C01D 1.405(5) . ?
C00S C00X 1.389(5) . ?
C00S C012 1.372(5) . ?
C00T C011 1.388(5) . ?
C00U H00A 0.9700 . ?
C00U H00B 0.9700 . ?
C00U C00X 1.526(5) . ?
C00W H00W 0.9300 . ?
C00X C015 1.388(5) . ?
C00Y H00Y 0.9300 . ?
C00Z C012 1.375(5) . ?
C00Z C013 1.400(5) . ?
C00Z C014 1.519(5) . ?
C010 C011 1.387(5) . ?
C010 C019 1.502(5) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 C015 1.385(5) . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?
C015 H015 0.9300 . ?
C016 H01C 0.9700 . ?
C016 H01D 0.9700 . ?
C017 H01E 0.9700 . ?
C017 H01F 0.9700 . ?
C017 C01C 1.510(5) . ?
C018 C01O 1.386(6) . ?
C018 C01P 1.391(6) . ?
C019 H01G 0.9700 . ?
C019 H01H 0.9700 . ?
C019 C01B 1.507(5) . ?
C01A C01C 1.393(5) . ?
C01A C01J 1.382(6) . ?
C01B C01J 1.380(5) . ?
C01D C01H 1.381(5) . ?
C01E C01H 1.385(5) . ?
C01E C01L 1.508(6) . ?
C01F H01I 0.9300 . ?
C01F C01G 1.390(5) . ?
C01H H01J 0.9300 . ?
C01I C01M 1.383(6) . ?
C01I C01X 1.362(6) . ?
C01J H01K 0.9300 . ?
C01K C01N 1.364(6) . ?
C01K C01Q 1.380(6) . ?
C01L H01L 0.9700 . ?
C01L H01M 0.9700 . ?
C01M H01N 0.9300 . ?
C01M C01T 1.376(6) . ?
C01N H01O 0.9300 . ?
C01N C023 1.399(7) . ?
C01O H01P 0.9300 . ?
C01O C025 1.394(6) . ?
C01P H01Q 0.9300 . ?
C01P C022 1.390(6) . ?
C01Q H01R 0.9300 . ?
C01Q C026 1.393(7) . ?
C01R C01V 1.499(8) . ?
C01R C01Y 1.385(7) . ?
C01R C01Z 1.375(7) . ?
O01S C01V 1.218(6) . ?
C01T H01T 0.9300 . ?
C01T C020 1.342(8) . ?
C01U C021 1.399(7) . ?
C01U C024 1.375(8) . ?
C01U C02C 1.501(8) . ?
C01V C027 1.498(8) . ?
C01W H01W 0.9300 . ?
C01W C022 1.355(8) . ?
C01W C025 1.362(8) . ?
C01X H01X 0.9300 . ?
C01X C029 1.382(7) . ?
C01Y H01Y 0.9300 . ?
C01Y C021 1.387(8) . ?
C01Z H01Z 0.9300 . ?
C01Z C024 1.395(8) . ?
C020 H020 0.9300 . ?
C020 C029 1.364(9) . ?
C021 H021 0.9300 . ?
C022 H022 0.9300 . ?
C023 H023 0.9300 . ?
C023 C028 1.350(8) . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C026 C028 1.355(8) . ?
C027 H02A 0.9700 . ?
C027 H02B 0.9700 . ?
C027 C02A 1.513(9) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C02A H02C 0.9600 . ?
C02A H02D 0.9600 . ?
C02A H02E 0.9600 . ?
C02C H02F 0.9600 . ?
C02C H02G 0.9600 . ?
C02C H02H 0.9600 . ?
O1 H1A 0.8502 . ?
O1 H1B 0.8501 . ?

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
O005 P001 O007 105.26(15) . . ?
O005 P001 C018 102.31(16) . . ?
O007 P001 C018 102.34(17) . . ?
O009 P001 O005 114.20(15) . . ?
O009 P001 O007 113.50(16) . . ?
O009 P001 C018 117.64(18) . . ?
O004 P002 C01K 101.16(16) . . ?
O006 P002 O004 106.13(15) . . ?
O006 P002 C01K 103.02(17) . . ?
O00C P002 O004 114.30(17) . . ?
O00C P002 O006 114.15(16) . . ?
O00C P002 C01K 116.53(19) . . ?
O008 P003 O00A 106.72(16) . . ?
O008 P003 C01I 102.61(17) . . ?
O00A P003 C01I 102.37(18) . . ?
O00B P003 O008 112.86(16) . . ?
O00B P003 O00A 112.97(18) . . ?
O00B P003 C01I 118.03(19) . . ?
C01G O004 P002 121.7(2) . . ?
C00S O005 P001 121.0(2) . . ?
C00T O006 P002 121.6(2) . . ?
C01D O007 P001 120.0(2) . . ?
C00V O008 P003 121.4(2) . . ?
C01A O00A P003 121.9(2) . . ?
C00P C00D C00J 130.4(3) . . ?
C00P C00D C010 121.3(3) . . ?
C010 C00D C00J 108.2(3) . . ?
C00P C00E C00T 118.0(3) . . ?
C00P C00E C016 120.4(3) . . ?
C00T C00E C016 121.5(3) . . ?
C00I C00F C00Q 108.7(3) . . ?
C00W C00F C00I 120.4(4) . . ?
C00W C00F C00Q 130.8(3) . . ?
C00K C00G C00M 120.5(4) . . ?
C00K C00G C014 129.4(4) . . ?
C00M C00G C014 110.1(3) . . ?
C00V C00H C017 121.7(3) . . ?
C00Y C00H C00V 117.5(3) . . ?
C00Y C00H C017 120.7(3) . . ?
C00F C00I C01L 109.8(3) . . ?
C01F C00I C00F 120.2(3) . . ?
C01F C00I C01L 130.0(4) . . ?
C00O C00J C00D 130.6(4) . . ?
C00O C00J C01B 120.8(3) . . ?
C01B C00J C00D 108.6(3) . . ?
C00G C00K H00K 121.3 . . ?
C00G C00K C00V 117.4(4) . . ?
C00V C00K H00K 121.3 . . ?
C00Q C00L H00L 119.7 . . ?
C00Q C00L C00R 120.6(3) . . ?
C00R C00L H00L 119.7 . . ?
C00G C00M C013 108.8(3) . . ?
C00Y C00M C00G 120.4(3) . . ?
C00Y C00M C013 130.8(3) . . ?
C00W C00N C016 120.8(3) . . ?
C00W C00N C01G 117.8(3) . . ?
C01G C00N C016 121.2(3) . . ?
C00J C00O H00O 119.9 . . ?
C01C C00O C00J 120.2(4) . . ?
C01C C00O H00O 119.9 . . ?
C00D C00P C00E 119.8(3) . . ?
C00D C00P H00P 120.1 . . ?
C00E C00P H00P 120.1 . . ?
C00L C00Q C00F 130.9(3) . . ?
C00L C00Q C01E 120.7(3) . . ?
C01E C00Q C00F 108.3(3) . . ?
C00L C00R C00U 121.2(3) . . ?
C00L C00R C01D 116.7(3) . . ?
C01D C00R C00U 121.9(3) . . ?
C00X C00S O005 118.5(3) . . ?
C012 C00S O005 117.6(3) . . ?
C012 C00S C00X 123.9(3) . . ?
C00E C00T O006 118.7(3) . . ?
C011 C00T O006 118.3(3) . . ?
C011 C00T C00E 123.0(3) . . ?
C00R C00U H00A 109.6 . . ?
C00R C00U H00B 109.6 . . ?
C00R C00U C00X 110.5(3) . . ?
H00A C00U H00B 108.1 . . ?
C00X C00U H00A 109.6 . . ?
C00X C00U H00B 109.6 . . ?
C00H C00V O008 118.6(3) . . ?
C00K C00V O008 117.5(3) . . ?
C00K C00V C00H 123.8(3) . . ?
C00F C00W H00W 119.9 . . ?
C00N C00W C00F 120.3(3) . . ?
C00N C00W H00W 119.9 . . ?
C00S C00X C00U 122.4(3) . . ?
C015 C00X C00S 117.5(3) . . ?
C015 C00X C00U 120.0(3) . . ?
C00H C00Y C00M 120.4(4) . . ?
C00H C00Y H00Y 119.8 . . ?
C00M C00Y H00Y 119.8 . . ?
C012 C00Z C013 120.2(4) . . ?
C012 C00Z C014 129.6(4) . . ?
C013 C00Z C014 110.1(3) . . ?
C00D C010 C019 110.6(3) . . ?
C011 C010 C00D 119.7(3) . . ?
C011 C010 C019 129.7(3) . . ?
C00T C011 H011 120.9 . . ?
C010 C011 C00T 118.2(3) . . ?
C010 C011 H011 120.9 . . ?
C00S C012 H012 121.1 . . ?
C00Z C012 C00S 117.9(4) . . ?
C00Z C012 H012 121.1 . . ?
C00Z C013 C00M 108.7(3) . . ?
C015 C013 C00M 130.6(3) . . ?
C015 C013 C00Z 120.6(3) . . ?
C00G C014 C00Z 102.3(3) . . ?
C00G C014 H01A 111.3 . . ?
C00G C014 H01B 111.3 . . ?
C00Z C014 H01A 111.3 . . ?
C00Z C014 H01B 111.3 . . ?
H01A C014 H01B 109.2 . . ?
C00X C015 H015 120.0 . . ?
C013 C015 C00X 119.9(4) . . ?
C013 C015 H015 120.0 . . ?
C00E C016 C00N 109.7(3) . . ?
C00E C016 H01C 109.7 . . ?
C00E C016 H01D 109.7 . . ?
C00N C016 H01C 109.7 . . ?
C00N C016 H01D 109.7 . . ?
H01C C016 H01D 108.2 . . ?
C00H C017 H01E 109.3 . . ?
C00H C017 H01F 109.3 . . ?
C00H C017 C01C 111.6(3) . . ?
H01E C017 H01F 108.0 . . ?
C01C C017 H01E 109.3 . . ?
C01C C017 H01F 109.3 . . ?
C01O C018 P001 118.1(3) . . ?
C01O C018 C01P 119.4(4) . . ?
C01P C018 P001 122.5(4) . . ?
C010 C019 H01G 111.3 . . ?
C010 C019 H01H 111.3 . . ?
C010 C019 C01B 102.6(3) . . ?
H01G C019 H01H 109.2 . . ?
C01B C019 H01G 111.3 . . ?
C01B C019 H01H 111.3 . . ?
C01C C01A O00A 117.8(3) . . ?
C01J C01A O00A 118.0(4) . . ?
C01J C01A C01C 124.2(4) . . ?
C00J C01B C019 110.0(3) . . ?
C01J C01B C00J 119.9(4) . . ?
C01J C01B C019 130.1(4) . . ?
C00O C01C C017 120.8(3) . . ?
C00O C01C C01A 116.9(3) . . ?
C01A C01C C017 122.2(3) . . ?
C00R C01D O007 118.1(3) . . ?
C01H C01D O007 118.1(3) . . ?
C01H C01D C00R 123.8(3) . . ?
C00Q C01E C01L 110.3(3) . . ?
C01H C01E C00Q 120.3(4) . . ?
C01H C01E C01L 129.3(3) . . ?
C00I C01F H01I 120.9 . . ?
C00I C01F C01G 118.2(4) . . ?
C01G C01F H01I 120.9 . . ?
C00N C01G O004 118.6(3) . . ?
C00N C01G C01F 123.1(3) . . ?
C01F C01G O004 118.2(3) . . ?
C01D C01H C01E 117.8(3) . . ?
C01D C01H H01J 121.1 . . ?
C01E C01H H01J 121.1 . . ?
C01M C01I P003 118.7(3) . . ?
C01X C01I P003 122.3(4) . . ?
C01X C01I C01M 118.9(4) . . ?
C01A C01J H01K 121.0 . . ?
C01B C01J C01A 117.9(4) . . ?
C01B C01J H01K 121.0 . . ?
C01N C01K P002 119.2(3) . . ?
C01N C01K C01Q 118.2(4) . . ?
C01Q C01K P002 122.0(3) . . ?
C00I C01L H01L 111.2 . . ?
C00I C01L H01M 111.2 . . ?
C01E C01L C00I 102.7(3) . . ?
C01E C01L H01L 111.2 . . ?
C01E C01L H01M 111.2 . . ?
H01L C01L H01M 109.1 . . ?
C01I C01M H01N 119.8 . . ?
C01T C01M C01I 120.5(5) . . ?
C01T C01M H01N 119.8 . . ?
C01K C01N H01O 119.6 . . ?
C01K C01N C023 120.7(5) . . ?
C023 C01N H01O 119.6 . . ?
C018 C01O H01P 120.3 . . ?
C018 C01O C025 119.5(5) . . ?
C025 C01O H01P 120.3 . . ?
C018 C01P H01Q 120.2 . . ?
C022 C01P C018 119.6(5) . . ?
C022 C01P H01Q 120.2 . . ?
C01K C01Q H01R 119.6 . . ?
C01K C01Q C026 120.7(5) . . ?
C026 C01Q H01R 119.6 . . ?
C01Y C01R C01V 119.1(5) . . ?
C01Z C01R C01V 121.5(5) . . ?
C01Z C01R C01Y 119.3(5) . . ?
C01M C01T H01T 120.0 . . ?
C020 C01T C01M 120.0(5) . . ?
C020 C01T H01T 120.0 . . ?
C021 C01U C02C 122.5(6) . . ?
C024 C01U C021 116.5(5) . . ?
C024 C01U C02C 121.0(5) . . ?
O01S C01V C01R 120.6(5) . . ?
O01S C01V C027 117.9(6) . . ?
C027 C01V C01R 121.5(5) . . ?
C022 C01W H01W 119.7 . . ?
C022 C01W C025 120.5(4) . . ?
C025 C01W H01W 119.7 . . ?
C01I C01X H01X 120.0 . . ?
C01I C01X C029 120.1(5) . . ?
C029 C01X H01X 120.0 . . ?
C01R C01Y H01Y 120.2 . . ?
C01R C01Y C021 119.7(5) . . ?
C021 C01Y H01Y 120.1 . . ?
C01R C01Z H01Z 120.0 . . ?
C01R C01Z C024 120.0(5) . . ?
C024 C01Z H01Z 120.0 . . ?
C01T C020 H020 119.8 . . ?
C01T C020 C029 120.5(5) . . ?
C029 C020 H020 119.8 . . ?
C01U C021 H021 118.9 . . ?
C01Y C021 C01U 122.2(5) . . ?
C01Y C021 H021 118.9 . . ?
C01P C022 H022 119.7 . . ?
C01W C022 C01P 120.6(5) . . ?
C01W C022 H022 119.7 . . ?
C01N C023 H023 120.0 . . ?
C028 C023 C01N 120.1(5) . . ?
C028 C023 H023 120.0 . . ?
C01U C024 C01Z 122.3(5) . . ?
C01U C024 H024 118.8 . . ?
C01Z C024 H024 118.8 . . ?
C01O C025 H025 119.8 . . ?
C01W C025 C01O 120.4(5) . . ?
C01W C025 H025 119.8 . . ?
C01Q C026 H026 120.1 . . ?
C028 C026 C01Q 119.8(6) . . ?
C028 C026 H026 120.1 . . ?
C01V C027 H02A 108.4 . . ?
C01V C027 H02B 108.4 . . ?
C01V C027 C02A 115.5(5) . . ?
H02A C027 H02B 107.5 . . ?
C02A C027 H02A 108.4 . . ?
C02A C027 H02B 108.4 . . ?
C023 C028 C026 120.4(5) . . ?
C023 C028 H028 119.8 . . ?
C026 C028 H028 119.8 . . ?
C01X C029 H029 119.9 . . ?
C020 C029 C01X 120.1(6) . . ?
C020 C029 H029 119.9 . . ?
C027 C02A H02C 109.5 . . ?
C027 C02A H02D 109.5 . . ?
C027 C02A H02E 109.5 . . ?
H02C C02A H02D 109.5 . . ?
H02C C02A H02E 109.5 . . ?
H02D C02A H02E 109.5 . . ?
C01U C02C H02F 109.5 . . ?
C01U C02C H02G 109.5 . . ?
C01U C02C H02H 109.5 . . ?
H02F C02C H02G 109.5 . . ?
H02F C02C H02H 109.5 . . ?
H02G C02C H02H 109.5 . . ?
H1A O1 H1B 104.5 . . ?

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
P001 O005 C00S C00X 82.9(4) . . . . ?
P001 O005 C00S C012 -97.9(4) . . . . ?
P001 O007 C01D C00R -84.8(4) . . . . ?
P001 O007 C01D C01H 95.9(4) . . . . ?
P001 C018 C01O C025 -179.9(4) . . . . ?
P001 C018 C01P C022 178.5(4) . . . . ?
P002 O004 C01G C00N 85.4(4) . . . . ?
P002 O004 C01G C01F -98.3(4) . . . . ?
P002 O006 C00T C00E -84.2(4) . . . . ?
P002 O006 C00T C011 97.9(4) . . . . ?
P002 C01K C01N C023 -170.2(5) . . . . ?
P002 C01K C01Q C026 170.6(5) . . . . ?
P003 O008 C00V C00H -84.3(4) . . . . ?
P003 O008 C00V C00K 98.6(4) . . . . ?
P003 O00A C01A C01C 83.5(4) . . . . ?
P003 O00A C01A C01J -98.6(4) . . . . ?
P003 C01I C01M C01T 175.6(4) . . . . ?
P003 C01I C01X C029 -175.4(5) . . . . ?
O004 P002 O006 C00T 84.3(3) . . . . ?
O004 P002 C01K C01N -49.7(4) . . . . ?
O004 P002 C01K C01Q 138.7(4) . . . . ?
O005 P001 O007 C01D 89.1(3) . . . . ?
O005 P001 C018 C01O -66.9(4) . . . . ?
O005 P001 C018 C01P 114.4(4) . . . . ?
O005 C00S C00X C00U -4.5(5) . . . . ?
O005 C00S C00X C015 179.5(3) . . . . ?
O005 C00S C012 C00Z -179.7(3) . . . . ?
O006 P002 O004 C01G -85.0(3) . . . . ?
O006 P002 C01K C01N -159.4(4) . . . . ?
O006 P002 C01K C01Q 29.1(4) . . . . ?
O006 C00T C011 C010 179.2(3) . . . . ?
O007 P001 O005 C00S -88.0(3) . . . . ?
O007 P001 C018 C01O -175.8(3) . . . . ?
O007 P001 C018 C01P 5.5(4) . . . . ?
O007 C01D C01H C01E 179.1(3) . . . . ?
O008 P003 O00A C01A -86.3(3) . . . . ?
O008 P003 C01I C01M 60.8(4) . . . . ?
O008 P003 C01I C01X -124.2(4) . . . . ?
O009 P001 O005 C00S 37.1(3) . . . . ?
O009 P001 O007 C01D -36.5(3) . . . . ?
O009 P001 C018 C01O 59.1(4) . . . . ?
O009 P001 C018 C01P -119.6(4) . . . . ?
O00A P003 O008 C00V 85.7(3) . . . . ?
O00A P003 C01I C01M 171.3(4) . . . . ?
O00A P003 C01I C01X -13.7(5) . . . . ?
O00A C01A C01C C00O 178.8(3) . . . . ?
O00A C01A C01C C017 -5.5(5) . . . . ?
O00A C01A C01J C01B -179.5(3) . . . . ?
O00B P003 O008 C00V -39.0(3) . . . . ?
O00B P003 O00A C01A 38.3(4) . . . . ?
O00B P003 C01I C01M -64.0(4) . . . . ?
O00B P003 C01I C01X 111.0(5) . . . . ?
O00C P002 O004 C01G 41.7(3) . . . . ?
O00C P002 O006 C00T -42.6(3) . . . . ?
O00C P002 C01K C01N 74.9(4) . . . . ?
O00C P002 C01K C01Q -96.7(4) . . . . ?
C00D C00J C00O C01C 177.1(3) . . . . ?
C00D C00J C01B C019 0.1(4) . . . . ?
C00D C00J C01B C01J -178.3(3) . . . . ?
C00D C010 C011 C00T -1.3(5) . . . . ?
C00D C010 C019 C01B 1.3(4) . . . . ?
C00E C00T C011 C010 1.4(6) . . . . ?
C00F C00I C01F C01G -0.9(6) . . . . ?
C00F C00I C01L C01E -1.4(4) . . . . ?
C00F C00Q C01E C01H 177.8(3) . . . . ?
C00F C00Q C01E C01L -1.2(4) . . . . ?
C00G C00K C00V O008 176.9(3) . . . . ?
C00G C00K C00V C00H -0.1(6) . . . . ?
C00G C00M C00Y C00H 1.4(5) . . . . ?
C00G C00M C013 C00Z 1.1(4) . . . . ?
C00G C00M C013 C015 -175.2(4) . . . . ?
C00H C017 C01C C00O 88.9(4) . . . . ?
C00H C017 C01C C01A -86.7(4) . . . . ?
C00I C00F C00Q C00L 178.6(4) . . . . ?
C00I C00F C00Q C01E 0.3(4) . . . . ?
C00I C00F C00W C00N -0.5(5) . . . . ?
C00I C01F C01G O004 -176.5(3) . . . . ?
C00I C01F C01G C00N -0.3(6) . . . . ?
C00J C00D C00P C00E -177.0(3) . . . . ?
C00J C00D C010 C011 178.5(3) . . . . ?
C00J C00D C010 C019 -1.3(4) . . . . ?
C00J C00O C01C C017 -175.4(3) . . . . ?
C00J C00O C01C C01A 0.5(5) . . . . ?
C00J C01B C01J C01A 1.1(6) . . . . ?
C00K C00G C00M C00Y -0.7(5) . . . . ?
C00K C00G C00M C013 176.9(3) . . . . ?
C00K C00G C014 C00Z -176.3(4) . . . . ?
C00L C00Q C01E C01H -0.8(6) . . . . ?
C00L C00Q C01E C01L -179.7(3) . . . . ?
C00L C00R C00U C00X -89.1(4) . . . . ?
C00L C00R C01D O007 -179.2(3) . . . . ?
C00L C00R C01D C01H 0.1(5) . . . . ?
C00M C00G C00K C00V 0.0(5) . . . . ?
C00M C00G C014 C00Z 3.4(4) . . . . ?
C00M C013 C015 C00X 175.2(4) . . . . ?
C00O C00J C01B C019 178.7(3) . . . . ?
C00O C00J C01B C01J 0.3(6) . . . . ?
C00P C00D C00J C00O 0.4(7) . . . . ?
C00P C00D C00J C01B 178.9(4) . . . . ?
C00P C00D C010 C011 0.2(6) . . . . ?
C00P C00D C010 C019 -179.6(3) . . . . ?
C00P C00E C00T O006 -178.1(3) . . . . ?
C00P C00E C00T C011 -0.3(6) . . . . ?
C00P C00E C016 C00N -88.2(4) . . . . ?
C00Q C00F C00I C01F -177.7(3) . . . . ?
C00Q C00F C00I C01L 0.8(4) . . . . ?
C00Q C00F C00W C00N 178.3(3) . . . . ?
C00Q C00L C00R C00U 176.0(3) . . . . ?
C00Q C00L C00R C01D -0.3(5) . . . . ?
C00Q C01E C01H C01D 0.5(6) . . . . ?
C00Q C01E C01L C00I 1.6(4) . . . . ?
C00R C00L C00Q C00F -177.5(4) . . . . ?
C00R C00L C00Q C01E 0.7(5) . . . . ?
C00R C00U C00X C00S -86.8(4) . . . . ?
C00R C00U C00X C015 89.2(4) . . . . ?
C00R C01D C01H C01E -0.2(6) . . . . ?
C00S C00X C015 C013 0.4(5) . . . . ?
C00T C00E C00P C00D -0.9(5) . . . . ?
C00T C00E C016 C00N 87.3(4) . . . . ?
C00U C00R C01D O007 4.6(5) . . . . ?
C00U C00R C01D C01H -176.2(3) . . . . ?
C00U C00X C015 C013 -175.8(3) . . . . ?
C00V C00H C00Y C00M -1.4(5) . . . . ?
C00V C00H C017 C01C 85.6(4) . . . . ?
C00W C00F C00I C01F 1.3(6) . . . . ?
C00W C00F C00I C01L 179.7(3) . . . . ?
C00W C00F C00Q C00L -0.2(7) . . . . ?
C00W C00F C00Q C01E -178.6(4) . . . . ?
C00W C00N C016 C00E 88.9(4) . . . . ?
C00W C00N C01G O004 177.3(3) . . . . ?
C00W C00N C01G C01F 1.1(6) . . . . ?
C00X C00S C012 C00Z -0.6(6) . . . . ?
C00Y C00H C00V O008 -176.2(3) . . . . ?
C00Y C00H C00V C00K 0.7(5) . . . . ?
C00Y C00H C017 C01C -90.9(4) . . . . ?
C00Y C00M C013 C00Z 178.3(4) . . . . ?
C00Y C00M C013 C015 2.0(6) . . . . ?
C00Z C013 C015 C00X -0.8(5) . . . . ?
C010 C00D C00J C00O -177.7(4) . . . . ?
C010 C00D C00J C01B 0.7(4) . . . . ?
C010 C00D C00P C00E 1.0(5) . . . . ?
C010 C019 C01B C00J -0.8(4) . . . . ?
C010 C019 C01B C01J 177.3(4) . . . . ?
C011 C010 C019 C01B -178.5(4) . . . . ?
C012 C00S C00X C00U 176.4(3) . . . . ?
C012 C00S C00X C015 0.3(6) . . . . ?
C012 C00Z C013 C00M -176.3(3) . . . . ?
C012 C00Z C013 C015 0.5(5) . . . . ?
C012 C00Z C014 C00G 174.4(4) . . . . ?
C013 C00M C00Y C00H -175.5(3) . . . . ?
C013 C00Z C012 C00S 0.2(5) . . . . ?
C013 C00Z C014 C00G -2.7(4) . . . . ?
C014 C00G C00K C00V 179.7(4) . . . . ?
C014 C00G C00M C00Y 179.6(3) . . . . ?
C014 C00G C00M C013 -2.9(4) . . . . ?
C014 C00Z C012 C00S -176.7(4) . . . . ?
C014 C00Z C013 C00M 1.1(4) . . . . ?
C014 C00Z C013 C015 177.9(3) . . . . ?
C016 C00E C00P C00D 174.8(3) . . . . ?
C016 C00E C00T O006 6.3(5) . . . . ?
C016 C00E C00T C011 -175.9(3) . . . . ?
C016 C00N C00W C00F -176.6(3) . . . . ?
C016 C00N C01G O004 -6.8(5) . . . . ?
C016 C00N C01G C01F 177.0(3) . . . . ?
C017 C00H C00V O008 7.2(5) . . . . ?
C017 C00H C00V C00K -175.9(3) . . . . ?
C017 C00H C00Y C00M 175.3(3) . . . . ?
C018 P001 O005 C00S 165.4(3) . . . . ?
C018 P001 O007 C01D -164.3(3) . . . . ?
C018 C01O C025 C01W 1.3(8) . . . . ?
C018 C01P C022 C01W 1.6(8) . . . . ?
C019 C010 C011 C00T 178.5(4) . . . . ?
C019 C01B C01J C01A -177.0(4) . . . . ?
C01B C00J C00O C01C -1.1(5) . . . . ?
C01C C01A C01J C01B -1.8(6) . . . . ?
C01D C00R C00U C00X 87.0(4) . . . . ?
C01F C00I C01L C01E 176.9(4) . . . . ?
C01G C00N C00W C00F -0.7(5) . . . . ?
C01G C00N C016 C00E -86.9(4) . . . . ?
C01H C01E C01L C00I -177.3(4) . . . . ?
C01I P003 O008 C00V -167.1(3) . . . . ?
C01I P003 O00A C01A 166.3(3) . . . . ?
C01I C01M C01T C020 0.5(8) . . . . ?
C01I C01X C029 C020 -0.5(10) . . . . ?
C01J C01A C01C C00O 1.0(6) . . . . ?
C01J C01A C01C C017 176.8(4) . . . . ?
C01K P002 O004 C01G 167.7(3) . . . . ?
C01K P002 O006 C00T -169.9(3) . . . . ?
C01K C01N C023 C028 -1.6(9) . . . . ?
C01K C01Q C026 C028 0.4(10) . . . . ?
C01L C00I C01F C01G -179.0(4) . . . . ?
C01L C01E C01H C01D 179.3(4) . . . . ?
C01M C01I C01X C029 -0.4(8) . . . . ?
C01M C01T C020 C029 -1.4(10) . . . . ?
C01N C01K C01Q C026 -1.0(8) . . . . ?
C01N C023 C028 C026 0.9(10) . . . . ?
C01O C018 C01P C022 -0.2(7) . . . . ?
C01P C018 C01O C025 -1.2(7) . . . . ?
C01Q C01K C01N C023 1.7(8) . . . . ?
C01Q C026 C028 C023 -0.3(11) . . . . ?
C01R C01V C027 C02A 174.9(5) . . . . ?
C01R C01Y C021 C01U -0.7(8) . . . . ?
C01R C01Z C024 C01U 1.8(8) . . . . ?
O01S C01V C027 C02A -2.8(9) . . . . ?
C01T C020 C029 C01X 1.4(11) . . . . ?
C01V C01R C01Y C021 177.2(5) . . . . ?
C01V C01R C01Z C024 -177.6(5) . . . . ?
C01X C01I C01M C01T 0.4(7) . . . . ?
C01Y C01R C01V O01S 3.4(8) . . . . ?
C01Y C01R C01V C027 -174.2(5) . . . . ?
C01Y C01R C01Z C024 -0.2(7) . . . . ?
C01Z C01R C01V O01S -179.2(6) . . . . ?
C01Z C01R C01V C027 3.3(8) . . . . ?
C01Z C01R C01Y C021 -0.3(7) . . . . ?
C021 C01U C024 C01Z -2.7(8) . . . . ?
C022 C01W C025 C01O 0.1(9) . . . . ?
C024 C01U C021 C01Y 2.1(8) . . . . ?
C025 C01W C022 C01P -1.6(9) . . . . ?
C02C C01U C021 C01Y -177.0(5) . . . . ?
C02C C01U C024 C01Z 176.5(5) . . . . ?

_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 0.000 0.500 0.500 470.9 98.5 ?

_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_G36_F[3]A1-[P(O)Ph]3_18-Crown-6
_database_code_depnum_ccdc_archive 'CCDC 2330062'
loop_
_audit_author_name
_audit_author_address
'heng li'
;Nanjing university
China
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2024-04-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        G36_F[3]A1-[P(O)Ph]3_18-Crown-6
_chemical_formula_moiety         
'C60 H39 O9 P3, 0.5(C6 H5 Cl), C6 H11.735 O3, C6 H5.735 Cl, 2(H2 O)'
_chemical_formula_sum            'C75 H62.97 Cl1.50 O14 P3'
_chemical_formula_weight         1334.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.726(19)
_cell_length_b                   14.832(12)
_cell_length_c                   15.35(2)
_cell_angle_alpha                91.27(6)
_cell_angle_beta                 94.06(15)
_cell_angle_gamma                91.93(5)
_cell_volume                     3115(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4772
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1237 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.6336.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1391
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45216
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.237
_diffrn_reflns_theta_min         2.886
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10587
_reflns_number_total             11370
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         11370
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.068
_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)+(0.0693P)²+2.3131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Cl1-C02F
 1.79 with sigma of 0.01
 O4-C14
 1.36 with sigma of 0.02
 C14-C02C
 1.48 with sigma of 0.02
 O4-C02B
 1.43 with sigma of 0.02
3. Rigid bond restraints
 C027, C028
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C4 \\sim C6 \\sim C2 \\sim C24 \\sim C7 \\sim C1: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C11 \\sim C5 \\sim C4 \\sim C3 \\sim C9 \\sim C10: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C02E \\sim C8 \\sim C13 \\sim C12 \\sim C02H: within 2A with sigma of 0.03 and
sigma for terminal atoms of 0.06 within 2A
O2 \\sim O3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O00Y \\sim O4: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C02I \\sim C14: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C24) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(O00Y)=Sof(H02H)=Sof(H02I)=Sof(H02L)=Sof(H02M)=Sof(C02I)=Sof(H02N)=
 Sof(H02O)=Sof(Cl2)=Sof(C11)=Sof(H11)=Sof(C9)=Sof(H9)=Sof(C5)=Sof(C3)=Sof(H3)=
 Sof(C10)=Sof(H10)=Sof(H4BA)=Sof(H4BB)=Sof(O2)=Sof(H2A)=Sof(H2B)=1-FVAR(1)
 Sof(H02G)=Sof(H02J)=Sof(H02K)=Sof(Cl3)=Sof(C2)=Sof(C24)=Sof(H24)=Sof(H4A)=
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C1)=Sof(H1)=Sof(O3)=Sof(H3A)=Sof(H3B)=
 Sof(O4)=Sof(C14)=Sof(H14A)=Sof(H14B)=FVAR(1)
 Fixed Sof: Cl1(0.5) C02E(0.5) H02P(0.5) C8(0.5) H8(0.5) C13(0.5) H13(0.5)
 C12(0.5) H12(0.5) C02F(0.5) C02H(0.5) H02Q(0.5)
6.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B)
6.b Free rotating group:
 O3(H3A,H3B)
6.c Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B), C01D(H01E,H01F), C01F(H01G,H01H), C01J(H01J,H01K), C01K(H01L,
 H01M), C01L(H01N,H01O), C026(H02A,H02B), C029(H02C,H02D), C02A(H02E,H02F),
 C02B(H02H,H02I), C02C(H02L,H02M), C02C(H02J,H02K), C02I(H02N,H02O), C4(H4BA,
 H4BB), C14(H14A,H14B)
6.d Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00M(H00M), C00O(H00O), C00Q(H00Q), C00R(H00R), C00Z(H00Z),
 C012(H012), C015(H015), C01A(H01C), C01B(H01D), C01I(H01I), C01M(H01P),
 C01P(H01Q), C01R(H01R), C01S(H01S), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C023(H023),
 C024(H024), C027(H027), C028(H028), C02B(H02G), C02E(H02P), C8(H8), C13(H13),
 C12(H12), C02H(H02Q), C11(H11), C9(H9), C3(H3), C10(H10), C24(H24), C4(H4A),
 C6(H6), C7(H7), C1(H1)
6.e Fitted hexagon refined as free rotating group:
 C02E(C8,C13,C12,C02F,C02H), C2(C24,C4,C6,C7,C1)
;
_atom_sites_solution_hydrogens   mixed
_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
P001 P 0.33170(3) -0.00239(3) 1.06350(3) 0.02601(12) Uani 1 1 d . . . . .
P002 P -0.08284(3) 0.15724(3) 0.46305(3) 0.02745(12) Uani 1 1 d . . . . .
P003 P 0.53556(4) 0.64116(3) 0.69963(3) 0.03271(13) Uani 1 1 d . . . . .
O005 O 0.21607(9) -0.00479(9) 1.07344(8) 0.0281(3) Uani 1 1 d . . . . .
O006 O 0.37194(10) 0.09120(9) 1.10556(9) 0.0293(3) Uani 1 1 d . . . . .
O007 O -0.14426(10) 0.12823(9) 0.54312(9) 0.0291(3) Uani 1 1 d . . . . .
O008 O -0.09400(10) 0.26338(9) 0.45395(9) 0.0313(3) Uani 1 1 d . . . . .
O009 O 0.53090(11) 0.62934(9) 0.80131(9) 0.0336(3) Uani 1 1 d . . . . .
O00A O 0.43050(11) 0.67101(9) 0.66403(10) 0.0359(3) Uani 1 1 d . . . . .
O00B O 0.35965(11) -0.01894(10) 0.97498(9) 0.0349(3) Uani 1 1 d . . . . .
O00C O 0.01874(10) 0.12914(10) 0.46986(10) 0.0373(3) Uani 1 1 d . . . . .
O00D O 0.57204(14) 0.56300(11) 0.65535(11) 0.0480(4) Uani 1 1 d . . . . .
Cl1 Cl 0.59950(15) 0.19531(12) 0.50941(11) 0.0783(5) Uani 0.5 1 d D . P A -1
O00F O 0.12506(15) 0.65545(13) 0.95890(15) 0.0621(5) Uani 1 1 d . . . . .
C00G C 0.08245(13) 0.16122(12) 0.94146(12) 0.0245(4) Uani 1 1 d . . . . .
H00G H 0.0721 0.2242 0.9404 0.029 Uiso 1 1 calc R U . . .
C00H C 0.03972(13) 0.10458(12) 0.87583(12) 0.0241(4) Uani 1 1 d . . . . .
C00I C 0.38420(14) 0.33283(12) 0.97590(12) 0.0258(4) Uani 1 1 d . . . . .
C00J C 0.11094(14) 0.42580(12) 0.49934(13) 0.0276(4) Uani 1 1 d . . . . .
C00K C -0.03349(13) 0.04400(12) 0.74613(12) 0.0256(4) Uani 1 1 d . . . . .
C00L C -0.01573(13) 0.12500(12) 0.79415(12) 0.0242(4) Uani 1 1 d . . . . .
C00M C 0.11055(14) -0.02485(13) 0.94421(12) 0.0265(4) Uani 1 1 d . . . . .
H00M H 0.1200 -0.0880 0.9461 0.032 Uiso 1 1 calc R U . . .
C00N C 0.10205(13) 0.44308(12) 0.58792(13) 0.0263(4) Uani 1 1 d . . . . .
C00O C 0.29572(14) 0.30324(12) 1.00632(12) 0.0264(4) Uani 1 1 d . . . . .
H00O H 0.2394 0.3385 0.9979 0.032 Uiso 1 1 calc R U . . .
C00P C 0.15434(13) 0.03302(13) 1.00781(12) 0.0254(4) Uani 1 1 d . . . . .
C00Q C 0.46461(14) 0.20131(13) 1.03117(12) 0.0279(4) Uani 1 1 d . . . . .
H00Q H 0.5212 0.1666 1.0405 0.034 Uiso 1 1 calc R U . . .
C00R C 0.02776(14) 0.40182(12) 0.63171(13) 0.0270(4) Uani 1 1 d . . . . .
H00R H 0.0231 0.4149 0.6921 0.032 Uiso 1 1 calc R U . . .
C00S C 0.29029(14) 0.22144(13) 1.04928(11) 0.0258(4) Uani 1 1 d . . . . .
C00T C 0.14080(13) 0.12541(13) 1.00925(12) 0.0243(4) Uani 1 1 d . . . . .
O00U O -0.12864(15) 0.43625(15) 0.87468(16) 0.0674(6) Uani 1 1 d . . . . .
C00V C 0.40787(14) 0.41362(12) 0.92787(12) 0.0263(4) Uani 1 1 d . . . . .
C00W C 0.05286(13) 0.01128(13) 0.87801(12) 0.0255(4) Uani 1 1 d . . . . .
C00X C -0.08937(13) 0.20854(12) 0.67564(12) 0.0250(4) Uani 1 1 d . . . . .
O00Y O -0.04525(19) 0.62211(19) 0.86154(18) 0.0430(6) Uani 0.735(3) 1 d . U P B
2
C00Z C 0.34865(14) 0.48206(13) 0.89802(12) 0.0278(4) Uani 1 1 d . . . . .
H00Z H 0.2812 0.4805 0.9085 0.033 Uiso 1 1 calc R U . . .
C010 C 0.18209(14) 0.50520(12) 0.61991(13) 0.0272(4) Uani 1 1 d . . . . .
C011 C 0.37547(14) 0.17236(13) 1.05978(12) 0.0270(4) Uani 1 1 d . . . . .
C012 C -0.07430(13) 0.04515(13) 0.66175(12) 0.0268(4) Uani 1 1 d . . . . .
H012 H -0.0840 -0.0089 0.6274 0.032 Uiso 1 1 calc R U . . .
C013 C 0.00257(14) -0.03454(13) 0.79855(12) 0.0274(4) Uani 1 1 d . . . . .
H01A H -0.0524 -0.0746 0.8140 0.033 Uiso 1 1 calc R U . . .
H01B H 0.0486 -0.0702 0.7663 0.033 Uiso 1 1 calc R U . . .
C014 C -0.10081(13) 0.12749(13) 0.62842(12) 0.0261(4) Uani 1 1 d . . . . .
C015 C 0.04574(14) 0.36539(13) 0.45495(13) 0.0294(4) Uani 1 1 d . . . . .
H015 H 0.0505 0.3522 0.3946 0.035 Uiso 1 1 calc R U . . .
C016 C 0.50766(14) 0.41375(13) 0.91148(12) 0.0277(4) Uani 1 1 d . . . . .
C017 C 0.38830(15) 0.55314(12) 0.85255(12) 0.0282(4) Uani 1 1 d . . . . .
C018 C -0.03945(13) 0.34185(12) 0.58788(13) 0.0267(4) Uani 1 1 d . . . . .
C019 C 0.29107(15) 0.59318(12) 0.71940(13) 0.0293(4) Uani 1 1 d . . . . .
C01A C -0.04484(13) 0.20636(12) 0.75939(12) 0.0250(4) Uani 1 1 d . . . . .
H01C H -0.0342 0.2607 0.7932 0.030 Uiso 1 1 calc R U . . .
C01B C 0.20741(14) 0.53787(12) 0.70358(13) 0.0283(4) Uani 1 1 d . . . . .
H01D H 0.1681 0.5228 0.7500 0.034 Uiso 1 1 calc R U . . .
C01C C 0.46842(14) 0.28253(13) 0.98853(12) 0.0271(4) Uani 1 1 d . . . . .
C01D C -0.12042(13) 0.29659(13) 0.63572(13) 0.0280(4) Uani 1 1 d . . . . .
H01E H -0.1395 0.3380 0.6825 0.034 Uiso 1 1 calc R U . . .
H01F H -0.1783 0.2847 0.5943 0.034 Uiso 1 1 calc R U . . .
C01E C -0.02730(14) 0.32413(12) 0.50029(13) 0.0276(4) Uani 1 1 d . . . . .
C01F C 0.19306(14) 0.18622(13) 1.07868(12) 0.0269(4) Uani 1 1 d . . . . .
H01G H 0.2044 0.1524 1.1331 0.032 Uiso 1 1 calc R U . . .
H01H H 0.1517 0.2377 1.0913 0.032 Uiso 1 1 calc R U . . .
C01G C 0.37318(14) -0.07870(13) 1.14428(12) 0.0276(4) Uani 1 1 d . . . . .
C01H C 0.48853(15) 0.55345(13) 0.83990(12) 0.0296(4) Uani 1 1 d . . . . .
C01I C 0.54875(15) 0.48502(13) 0.86765(13) 0.0302(4) Uani 1 1 d . . . . .
H01I H 0.6161 0.4868 0.8570 0.036 Uiso 1 1 calc R U . . .
C01J C 0.32370(15) 0.62342(13) 0.81171(13) 0.0307(4) Uani 1 1 d . . . . .
H01J H 0.2661 0.6311 0.8461 0.037 Uiso 1 1 calc R U . . .
H01K H 0.3602 0.6821 0.8114 0.037 Uiso 1 1 calc R U . . .
C01K C 0.55370(14) 0.33004(13) 0.94847(13) 0.0289(4) Uani 1 1 d . . . . .
H01L H 0.6074 0.3459 0.9932 0.035 Uiso 1 1 calc R U . . .
H01M H 0.5792 0.2922 0.9019 0.035 Uiso 1 1 calc R U . . .
C01L C 0.19845(15) 0.47848(14) 0.46883(13) 0.0309(4) Uani 1 1 d . . . . .
H01N H 0.2465 0.4376 0.4456 0.037 Uiso 1 1 calc R U . . .
H01O H 0.1782 0.5217 0.4234 0.037 Uiso 1 1 calc R U . . .
C01M C 0.47375(15) -0.09199(14) 1.15357(14) 0.0336(4) Uani 1 1 d . . . . .
H01P H 0.5165 -0.0614 1.1171 0.040 Uiso 1 1 calc R U . . .
C01N C 0.34715(15) 0.61280(13) 0.64951(14) 0.0311(4) Uani 1 1 d . . . . .
C01O C 0.23930(14) 0.52651(13) 0.55078(13) 0.0292(4) Uani 1 1 d . . . . .
C01P C 0.31024(15) -0.12360(14) 1.19762(14) 0.0348(4) Uani 1 1 d . . . . .
H01Q H 0.2419 -0.1151 1.1909 0.042 Uiso 1 1 calc R U . . .
C01Q C -0.16054(14) 0.11333(14) 0.37406(13) 0.0296(4) Uani 1 1 d . . . . .
C01R C 0.32327(15) 0.58136(13) 0.56548(14) 0.0323(4) Uani 1 1 d . . . . .
H01R H 0.3627 0.5966 0.5192 0.039 Uiso 1 1 calc R U . . .
C01S C -0.16819(16) 0.02013(14) 0.36296(14) 0.0345(4) Uani 1 1 d . . . . .
H01S H -0.1351 -0.0175 0.4038 0.041 Uiso 1 1 calc R U . . .
C01T C 0.60424(16) 0.74504(15) 0.69360(13) 0.0355(5) Uani 1 1 d . . . . .
C01U C -0.20995(17) 0.16838(16) 0.31477(15) 0.0398(5) Uani 1 1 d . . . . .
H01U H -0.2053 0.2321 0.3225 0.048 Uiso 1 1 calc R U . . .
C01V C 0.34842(17) -0.18044(16) 1.26021(16) 0.0427(5) Uani 1 1 d . . . . .
H01V H 0.3062 -0.2110 1.2971 0.051 Uiso 1 1 calc R U . . .
C01W C -0.27228(17) 0.03725(17) 0.23312(15) 0.0434(5) Uani 1 1 d . . . . .
H01W H -0.3102 0.0111 0.1842 0.052 Uiso 1 1 calc R U . . .
C01X C -0.22411(18) -0.01746(16) 0.29225(15) 0.0414(5) Uani 1 1 d . . . . .
H01X H -0.2295 -0.0812 0.2843 0.050 Uiso 1 1 calc R U . . .
C01Y C 0.51054(16) -0.14966(16) 1.21596(15) 0.0404(5) Uani 1 1 d . . . . .
H01Y H 0.5787 -0.1595 1.2222 0.048 Uiso 1 1 calc R U . . .
C01Z C -0.26557(18) 0.12941(18) 0.24486(16) 0.0464(6) Uani 1 1 d . . . . .
H01Z H -0.2997 0.1666 0.2043 0.056 Uiso 1 1 calc R U . . .
C020 C 0.55953(19) 0.82711(16) 0.69401(16) 0.0434(5) Uani 1 1 d . . . . .
H020 H 0.4912 0.8292 0.6999 0.052 Uiso 1 1 calc R U . . .
C021 C 0.44795(18) -0.19315(16) 1.26938(16) 0.0430(5) Uani 1 1 d . . . . .
H021 H 0.4736 -0.2322 1.3129 0.052 Uiso 1 1 calc R U . . .
C023 C 0.6141(2) 0.90632(18) 0.68589(17) 0.0531(7) Uani 1 1 d . . . . .
H023 H 0.5831 0.9626 0.6858 0.064 Uiso 1 1 calc R U . . .
C024 C 0.70431(19) 0.7425(2) 0.68598(18) 0.0519(6) Uani 1 1 d . . . . .
H024 H 0.7358 0.6864 0.6861 0.062 Uiso 1 1 calc R U . . .
C026 C 0.0838(2) 0.72226(18) 0.9049(2) 0.0602(8) Uani 1 1 d . . . . .
H02A H 0.1361 0.7638 0.8867 0.072 Uiso 1 1 calc R U . . .
H02B H 0.0382 0.7578 0.9377 0.072 Uiso 1 1 calc R U . . .
C027 C 0.7585(2) 0.8233(2) 0.6781(2) 0.0629(7) Uani 1 1 d . U . . .
H027 H 0.8270 0.8222 0.6729 0.075 Uiso 1 1 calc R U . . .
C028 C 0.7129(2) 0.9038(2) 0.67794(17) 0.0594(7) Uani 1 1 d . U . . .
H028 H 0.7499 0.9584 0.6723 0.071 Uiso 1 1 calc R U . . .
C029 C 0.1649(2) 0.6926(2) 1.0388(2) 0.0656(8) Uani 1 1 d . . . . .
H02C H 0.1138 0.7233 1.0695 0.079 Uiso 1 1 calc R U . . .
H02D H 0.2176 0.7376 1.0286 0.079 Uiso 1 1 calc R U . . .
C02A C -0.2052(2) 0.3822(2) 0.9069(2) 0.0677(8) Uani 1 1 d . . . . .
H02E H -0.2477 0.3562 0.8572 0.081 Uiso 1 1 calc R U . . .
H02F H -0.2456 0.4204 0.9427 0.081 Uiso 1 1 calc R U . . .
C02B C 0.0316(2) 0.6794(2) 0.8280(2) 0.0672(9) Uani 1 1 d D . . . .
H02G H 0.0708 0.6739 0.7797 0.081 Uiso 0.265(3) 1 calc R U P B 1
H02H H 0.0762 0.6429 0.7949 0.081 Uiso 0.735(3) 1 calc R U P B 2
H02I H 0.0031 0.7254 0.7890 0.081 Uiso 0.735(3) 1 calc R U P B 2
C02C C -0.1684(3) 0.5123(2) 0.8293(2) 0.0733(9) Uani 1 1 d D . . . .
H02L H -0.2047 0.5481 0.8706 0.088 Uiso 0.735(3) 1 calc R U P B 2
H02M H -0.2160 0.4894 0.7819 0.088 Uiso 0.735(3) 1 calc R U P B 2
H02J H -0.2099 0.5495 0.8649 0.088 Uiso 0.265(3) 1 calc R U P B 1
H02K H -0.2025 0.4960 0.7718 0.088 Uiso 0.265(3) 1 calc R U P B 1
C02E C 0.4015(14) -0.0140(9) 0.5368(14) 0.074(5) Uani 0.5 1 d G U P A -1
H02P H 0.3398 -0.0263 0.5591 0.089 Uiso 0.5 1 calc R U P A -1
C8 C 0.4501(13) -0.0829(8) 0.4972(12) 0.051(3) Uani 0.5 1 d G U P A -1
H8 H 0.4215 -0.1422 0.4924 0.062 Uiso 0.5 1 calc R U P A -1
C13 C 0.5404(13) -0.0650(8) 0.4645(12) 0.056(2) Uani 0.5 1 d G U P A -1
H13 H 0.5736 -0.1120 0.4374 0.067 Uiso 0.5 1 calc R U P A -1
C12 C 0.5822(14) 0.0218(8) 0.4714(13) 0.062(3) Uani 0.5 1 d G U P A -1
H12 H 0.6440 0.0340 0.4491 0.074 Uiso 0.5 1 calc R U P A -1
C02F C 0.5337(15) 0.0906(8) 0.5111(15) 0.071(5) Uani 0.5 1 d DG . P A -1
C02H C 0.4434(15) 0.0727(9) 0.5437(15) 0.077(5) Uani 0.5 1 d G U P A -1
H02Q H 0.4102 0.1198 0.5708 0.093 Uiso 0.5 1 calc R U P A -1
C02I C -0.0962(4) 0.5731(4) 0.7910(3) 0.0552(12) Uani 0.735(3) 1 d . U P B 2
H02N H -0.0502 0.5377 0.7584 0.066 Uiso 0.735(3) 1 calc R U P B 2
H02O H -0.1296 0.6149 0.7503 0.066 Uiso 0.735(3) 1 calc R U P B 2
Cl2 Cl 0.20858(8) 0.28874(9) 0.79059(6) 0.0764(4) Uani 0.735(3) 1 d . . P B 2
C11 C 0.3487(5) 0.3022(5) 0.5399(3) 0.101(2) Uani 0.735(3) 1 d . U P B 2
H11 H 0.3774 0.3013 0.4854 0.121 Uiso 0.735(3) 1 calc R U P B 2
C9 C 0.2644(5) 0.2519(4) 0.5485(3) 0.0869(17) Uani 0.735(3) 1 d . U P B 2
H9 H 0.2385 0.2203 0.4970 0.104 Uiso 0.735(3) 1 calc R U P B 2
C5 C 0.2654(3) 0.2953(2) 0.6944(2) 0.0452(8) Uani 0.735(3) 1 d . U P B 2
C3 C 0.3443(4) 0.3452(3) 0.6891(3) 0.0455(10) Uani 0.735(3) 1 d . U P B 2
H3 H 0.3693 0.3761 0.7412 0.055 Uiso 0.735(3) 1 calc R U P B 2
C10 C 0.3969(6) 0.3587(5) 0.6140(4) 0.0943(19) Uani 0.735(3) 1 d . U P B 2
H10 H 0.4534 0.3970 0.6111 0.113 Uiso 0.735(3) 1 calc R U P B 2
Cl3 Cl 0.4436(3) 0.3607(3) 0.5551(3) 0.1003(16) Uani 0.265(3) 1 d . . P B 1
C2 C 0.3629(5) 0.3256(7) 0.6151(7) 0.062(3) Uani 0.265(3) 1 d G U P B 1
C24 C 0.2874(5) 0.2718(5) 0.5744(4) 0.079(3) Uani 0.265(3) 1 d G U P B 1
H24 H 0.2879 0.2565 0.5140 0.095 Uiso 0.265(3) 1 calc R U P B 1
C4 C 0.2113(3) 0.2404(2) 0.6220(2) 0.0808(10) Uani 1 1 d G U . . .
H4BA H 0.2074 0.1760 0.6373 0.097 Uiso 0.735(3) 1 calc R U P B 2
H4BB H 0.1442 0.2619 0.6109 0.097 Uiso 0.735(3) 1 calc R U P B 2
H4A H 0.1598 0.2036 0.5941 0.097 Uiso 0.265(3) 1 calc R U P B 1
C6 C 0.2107(5) 0.2629(5) 0.7103(2) 0.080(3) Uani 0.265(3) 1 d G U P B 1
H6 H 0.1587 0.2414 0.7428 0.096 Uiso 0.265(3) 1 calc R U P B 1
C7 C 0.2862(7) 0.3167(6) 0.7511(4) 0.085(3) Uani 0.265(3) 1 d G U P B 1
H7 H 0.2857 0.3320 0.8114 0.102 Uiso 0.265(3) 1 calc R U P B 1
C1 C 0.3623(6) 0.3481(7) 0.7035(7) 0.063(4) Uani 0.265(3) 1 d G U P B 1
H1 H 0.4138 0.3849 0.7313 0.075 Uiso 0.265(3) 1 calc R U P B 1
O1 O 0.6639(2) 0.40182(17) 0.6777(2) 0.0919(8) Uani 1 1 d . . . . .
H1A H 0.6649 0.4605 0.6798 0.138 Uiso 1 1 d R U . . .
H1B H 0.6246 0.3822 0.6339 0.138 Uiso 1 1 d R U . . .
O3 O 0.0923(5) 0.4629(4) 0.9140(6) 0.0491(18) Uani 0.265(3) 1 d G U P B 1
H3A H 0.0414 0.4533 0.8775 0.074 Uiso 0.265(3) 1 d G U P B 1
H3B H 0.0862 0.5176 0.9341 0.074 Uiso 0.265(3) 1 d G U P B 1
O2 O 0.0758(3) 0.4119(4) 0.9452(3) 0.1219(17) Uani 0.735(3) 1 d . U P B 2
H2A H 0.0230 0.4369 0.9244 0.183 Uiso 0.735(3) 1 d R U P B 2
H2B H 0.0715 0.4130 1.0015 0.183 Uiso 0.735(3) 1 d R U P B 2
O4 O -0.0623(6) 0.6454(6) 0.8105(8) 0.067(2) Uani 0.265(3) 1 d D U P B 1
C14 C -0.0583(11) 0.5558(9) 0.8226(14) 0.077(4) Uani 0.265(3) 1 d D U P B 1
H14A H -0.0178 0.5444 0.8770 0.093 Uiso 0.265(3) 1 calc R U P B 1
H14B H -0.0276 0.5268 0.7732 0.093 Uiso 0.265(3) 1 calc R U P B 1


_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
P001 O005 1.604(3) . ?
P001 O006 1.583(2) . ?
P001 O00B 1.456(3) . ?
P001 C01G 1.775(3) . ?
P002 O007 1.598(3) . ?
P002 O008 1.5951(19) . ?
P002 O00C 1.466(2) . ?
P002 C01Q 1.771(3) . ?
P003 O009 1.580(3) . ?
P003 O00A 1.586(3) . ?
P003 O00D 1.452(2) . ?
P003 C01T 1.787(3) . ?
O005 C00P 1.409(3) . ?
O006 C011 1.408(3) . ?
O007 C014 1.401(3) . ?
O008 C01E 1.407(3) . ?
O009 C01H 1.411(3) . ?
O00A C01N 1.412(3) . ?
Cl1 C02F 1.771(9) . ?
O00F C026 1.413(4) . ?
O00F C029 1.400(4) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.382(3) . ?
C00G C00T 1.394(3) . ?
C00H C00L 1.463(3) . ?
C00H C00W 1.402(3) . ?
C00I C00O 1.393(3) . ?
C00I C00V 1.460(3) . ?
C00I C01C 1.401(3) . ?
C00J C00N 1.393(3) . ?
C00J C015 1.379(3) . ?
C00J C01L 1.518(3) . ?
C00K C00L 1.401(3) . ?
C00K C012 1.375(3) . ?
C00K C013 1.508(3) . ?
C00L C01A 1.390(3) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.377(3) . ?
C00M C00W 1.373(3) . ?
C00N C00R 1.393(3) . ?
C00N C010 1.460(3) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.396(3) . ?
C00P C00T 1.389(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C011 1.387(3) . ?
C00Q C01C 1.385(3) . ?
C00R H00R 0.9500 . ?
C00R C018 1.388(3) . ?
C00S C011 1.400(3) . ?
C00S C01F 1.519(3) . ?
C00T C01F 1.507(3) . ?
O00U C02A 1.424(4) . ?
O00U C02C 1.442(5) . ?
C00V C00Z 1.387(3) . ?
C00V C016 1.410(3) . ?
C00W C013 1.496(3) . ?
C00X C014 1.388(3) . ?
C00X C01A 1.386(3) . ?
C00X C01D 1.516(3) . ?
O00Y C02B 1.462(4) . ?
O00Y C02I 1.419(6) . ?
C00Z H00Z 0.9500 . ?
C00Z C017 1.394(3) . ?
C010 C01B 1.380(3) . ?
C010 C01O 1.400(4) . ?
C012 H012 0.9500 . ?
C012 C014 1.385(3) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C015 H015 0.9500 . ?
C015 C01E 1.393(3) . ?
C016 C01I 1.390(3) . ?
C016 C01K 1.516(3) . ?
C017 C01H 1.403(4) . ?
C017 C01J 1.510(3) . ?
C018 C01D 1.521(3) . ?
C018 C01E 1.387(3) . ?
C019 C01B 1.392(3) . ?
C019 C01J 1.510(3) . ?
C019 C01N 1.394(4) . ?
C01A H01C 0.9500 . ?
C01B H01D 0.9500 . ?
C01C C01K 1.520(3) . ?
C01D H01E 0.9900 . ?
C01D H01F 0.9900 . ?
C01F H01G 0.9900 . ?
C01F H01H 0.9900 . ?
C01G C01M 1.399(3) . ?
C01G C01P 1.395(3) . ?
C01H C01I 1.386(3) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9900 . ?
C01J H01K 0.9900 . ?
C01K H01L 0.9900 . ?
C01K H01M 0.9900 . ?
C01L H01N 0.9900 . ?
C01L H01O 0.9900 . ?
C01L C01O 1.496(3) . ?
C01M H01P 0.9500 . ?
C01M C01Y 1.379(3) . ?
C01N C01R 1.376(4) . ?
C01O C01R 1.390(3) . ?
C01P H01Q 0.9500 . ?
C01P C01V 1.380(3) . ?
C01Q C01S 1.389(3) . ?
C01Q C01U 1.392(3) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C01X 1.380(4) . ?
C01T C020 1.382(4) . ?
C01T C024 1.389(4) . ?
C01U H01U 0.9500 . ?
C01U C01Z 1.377(4) . ?
C01V H01V 0.9500 . ?
C01V C021 1.383(4) . ?
C01W H01W 0.9500 . ?
C01W C01X 1.380(4) . ?
C01W C01Z 1.374(4) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C021 1.383(4) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C023 1.385(3) . ?
C021 H021 0.9500 . ?
C023 H023 0.9500 . ?
C023 C028 1.372(5) . ?
C024 H024 0.9500 . ?
C024 C027 1.402(4) . ?
C026 H02A 0.9900 . ?
C026 H02B 0.9900 . ?
C026 C02B 1.459(5) . ?
C027 H027 0.9500 . ?
C027 C028 1.366(5) . ?
C028 H028 0.9500 . ?
C029 H02C 0.9900 . ?
C029 H02D 0.9900 . ?
C029 C02A 1.500(5) 2_567 ?
C02A C029 1.500(5) 2_567 ?
C02A H02E 0.9900 . ?
C02A H02F 0.9900 . ?
C02B H02G 0.9500 . ?
C02B H02H 0.9900 . ?
C02B H02I 0.9900 . ?
C02B O4 1.375(9) . ?
C02C H02L 0.9900 . ?
C02C H02M 0.9900 . ?
C02C H02J 0.9900 . ?
C02C H02K 0.9900 . ?
C02C C02I 1.478(7) . ?
C02C C14 1.633(14) . ?
C02E H02P 0.9500 . ?
C02E C8 1.3900 . ?
C02E C02H 1.3900 . ?
C8 H8 0.9500 . ?
C8 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C02F 1.3900 . ?
C02F C02H 1.3900 . ?
C02H H02Q 0.9500 . ?
C02I H02N 0.9900 . ?
C02I H02O 0.9900 . ?
Cl2 C5 1.722(5) . ?
C11 H11 0.9500 . ?
C11 C9 1.371(10) . ?
C11 C10 1.498(11) . ?
C9 H9 0.9500 . ?
C9 C4 1.397(8) . ?
C5 C3 1.300(6) . ?
C5 C4 1.500(5) . ?
C3 H3 0.9500 . ?
C3 C10 1.418(7) . ?
C10 H10 0.9500 . ?
Cl3 C2 1.573(8) . ?
C2 C24 1.3900 . ?
C2 C1 1.3900 . ?
C24 H24 0.9500 . ?
C24 C4 1.3900 . ?
C4 H4BA 0.9900 . ?
C4 H4BB 0.9900 . ?
C4 H4A 0.9500 . ?
C4 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C1 1.3900 . ?
C1 H1 0.9500 . ?
O1 H1A 0.8700 . ?
O1 H1B 0.8702 . ?
O3 H3A 0.8697 . ?
O3 H3B 0.8704 . ?
O2 H2A 0.8701 . ?
O2 H2B 0.8699 . ?
O4 C14 1.348(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 P001 C01G 102.08(14) . . ?
O006 P001 O005 105.77(11) . . ?
O006 P001 C01G 101.45(13) . . ?
O00B P001 O005 114.74(16) . . ?
O00B P001 O006 114.03(11) . . ?
O00B P001 C01G 117.07(12) . . ?
O007 P002 C01Q 100.55(13) . . ?
O008 P002 O007 106.33(10) . . ?
O008 P002 C01Q 102.21(11) . . ?
O00C P002 O007 114.25(14) . . ?
O00C P002 O008 113.98(10) . . ?
O00C P002 C01Q 117.82(14) . . ?
O009 P003 O00A 106.37(16) . . ?
O009 P003 C01T 102.77(13) . . ?
O00A P003 C01T 100.56(12) . . ?
O00D P003 O009 113.37(12) . . ?
O00D P003 O00A 115.32(13) . . ?
O00D P003 C01T 116.82(14) . . ?
C00P O005 P001 118.93(16) . . ?
C011 O006 P001 124.06(14) . . ?
C014 O007 P002 121.20(15) . . ?
C01E O008 P002 120.22(14) . . ?
C01H O009 P003 124.46(14) . . ?
C01N O00A P003 125.15(15) . . ?
C029 O00F C026 111.5(2) . . ?
C00H C00G H00G 120.2 . . ?
C00H C00G C00T 119.63(19) . . ?
C00T C00G H00G 120.2 . . ?
C00G C00H C00L 130.63(19) . . ?
C00G C00H C00W 120.53(19) . . ?
C00W C00H C00L 108.66(17) . . ?
C00O C00I C00V 129.91(19) . . ?
C00O C00I C01C 121.22(19) . . ?
C01C C00I C00V 108.87(19) . . ?
C00N C00J C01L 110.2(2) . . ?
C015 C00J C00N 119.0(2) . . ?
C015 C00J C01L 130.7(2) . . ?
C00L C00K C013 110.45(19) . . ?
C012 C00K C00L 119.99(19) . . ?
C012 C00K C013 129.49(18) . . ?
C00K C00L C00H 107.85(18) . . ?
C01A C00L C00H 131.48(18) . . ?
C01A C00L C00K 120.56(19) . . ?
C00P C00M H00M 121.0 . . ?
C00W C00M H00M 121.0 . . ?
C00W C00M C00P 118.1(2) . . ?
C00J C00N C010 108.1(2) . . ?
C00R C00N C00J 121.3(2) . . ?
C00R C00N C010 130.6(2) . . ?
C00I C00O H00O 120.2 . . ?
C00I C00O C00S 119.54(19) . . ?
C00S C00O H00O 120.2 . . ?
C00M C00P O005 117.32(19) . . ?
C00M C00P C00T 123.14(19) . . ?
C00T C00P O005 119.54(17) . . ?
C011 C00Q H00Q 121.1 . . ?
C01C C00Q H00Q 121.1 . . ?
C01C C00Q C011 117.8(2) . . ?
C00N C00R H00R 119.7 . . ?
C018 C00R C00N 120.6(2) . . ?
C018 C00R H00R 119.7 . . ?
C00O C00S C011 117.75(19) . . ?
C00O C00S C01F 119.98(19) . . ?
C011 C00S C01F 122.19(19) . . ?
C00G C00T C01F 120.70(19) . . ?
C00P C00T C00G 118.14(18) . . ?
C00P C00T C01F 121.03(18) . . ?
C02A O00U C02C 110.2(3) . . ?
C00Z C00V C00I 130.25(19) . . ?
C00Z C00V C016 120.99(19) . . ?
C016 C00V C00I 108.74(19) . . ?
C00H C00W C013 110.28(18) . . ?
C00M C00W C00H 120.43(18) . . ?
C00M C00W C013 129.17(19) . . ?
C014 C00X C01D 121.28(19) . . ?
C01A C00X C014 117.39(18) . . ?
C01A C00X C01D 121.28(18) . . ?
C02I O00Y C02B 109.3(3) . . ?
C00V C00Z H00Z 120.1 . . ?
C00V C00Z C017 119.8(2) . . ?
C017 C00Z H00Z 120.1 . . ?
C01B C010 C00N 129.7(2) . . ?
C01B C010 C01O 121.1(2) . . ?
C01O C010 C00N 109.1(2) . . ?
C00Q C011 O006 117.94(19) . . ?
C00Q C011 C00S 123.59(19) . . ?
C00S C011 O006 118.39(19) . . ?
C00K C012 H012 121.0 . . ?
C00K C012 C014 117.95(18) . . ?
C014 C012 H012 121.0 . . ?
C00K C013 H01A 111.3 . . ?
C00K C013 H01B 111.3 . . ?
C00W C013 C00K 102.42(18) . . ?
C00W C013 H01A 111.3 . . ?
C00W C013 H01B 111.3 . . ?
H01A C013 H01B 109.2 . . ?
C00X C014 O007 118.43(18) . . ?
C012 C014 O007 117.84(18) . . ?
C012 C014 C00X 123.71(19) . . ?
C00J C015 H015 120.6 . . ?
C00J C015 C01E 118.7(2) . . ?
C01E C015 H015 120.6 . . ?
C00V C016 C01K 109.89(18) . . ?
C01I C016 C00V 119.9(2) . . ?
C01I C016 C01K 130.25(19) . . ?
C00Z C017 C01H 118.1(2) . . ?
C00Z C017 C01J 120.8(2) . . ?
C01H C017 C01J 120.92(19) . . ?
C00R C018 C01D 120.6(2) . . ?
C01E C018 C00R 116.9(2) . . ?
C01E C018 C01D 122.5(2) . . ?
C01B C019 C01J 119.8(2) . . ?
C01B C019 C01N 118.3(2) . . ?
C01N C019 C01J 121.6(2) . . ?
C00L C01A H01C 119.9 . . ?
C00X C01A C00L 120.25(18) . . ?
C00X C01A H01C 119.9 . . ?
C010 C01B C019 119.4(2) . . ?
C010 C01B H01D 120.3 . . ?
C019 C01B H01D 120.3 . . ?
C00I C01C C01K 110.08(19) . . ?
C00Q C01C C00I 120.13(19) . . ?
C00Q C01C C01K 129.78(19) . . ?
C00X C01D C018 112.18(17) . . ?
C00X C01D H01E 109.2 . . ?
C00X C01D H01F 109.2 . . ?
C018 C01D H01E 109.2 . . ?
C018 C01D H01F 109.2 . . ?
H01E C01D H01F 107.9 . . ?
C015 C01E O008 118.12(19) . . ?
C018 C01E O008 118.4(2) . . ?
C018 C01E C015 123.5(2) . . ?
C00S C01F H01G 109.5 . . ?
C00S C01F H01H 109.5 . . ?
C00T C01F C00S 110.81(18) . . ?
C00T C01F H01G 109.5 . . ?
C00T C01F H01H 109.5 . . ?
H01G C01F H01H 108.1 . . ?
C01M C01G P001 116.94(18) . . ?
C01P C01G P001 122.75(18) . . ?
C01P C01G C01M 120.3(2) . . ?
C017 C01H O009 118.32(19) . . ?
C01I C01H O009 118.5(2) . . ?
C01I C01H C017 123.11(19) . . ?
C016 C01I H01I 121.0 . . ?
C01H C01I C016 118.1(2) . . ?
C01H C01I H01I 121.0 . . ?
C017 C01J H01J 109.9 . . ?
C017 C01J H01K 109.9 . . ?
C019 C01J C017 108.90(18) . . ?
C019 C01J H01J 109.9 . . ?
C019 C01J H01K 109.9 . . ?
H01J C01J H01K 108.3 . . ?
C016 C01K C01C 102.43(18) . . ?
C016 C01K H01L 111.3 . . ?
C016 C01K H01M 111.3 . . ?
C01C C01K H01L 111.3 . . ?
C01C C01K H01M 111.3 . . ?
H01L C01K H01M 109.2 . . ?
C00J C01L H01N 111.3 . . ?
C00J C01L H01O 111.3 . . ?
H01N C01L H01O 109.2 . . ?
C01O C01L C00J 102.6(2) . . ?
C01O C01L H01N 111.3 . . ?
C01O C01L H01O 111.3 . . ?
C01G C01M H01P 120.2 . . ?
C01Y C01M C01G 119.6(2) . . ?
C01Y C01M H01P 120.2 . . ?
C019 C01N O00A 119.0(2) . . ?
C01R C01N O00A 117.6(2) . . ?
C01R C01N C019 123.3(2) . . ?
C010 C01O C01L 109.95(19) . . ?
C01R C01O C010 120.3(2) . . ?
C01R C01O C01L 129.7(2) . . ?
C01G C01P H01Q 120.4 . . ?
C01V C01P C01G 119.3(2) . . ?
C01V C01P H01Q 120.4 . . ?
C01S C01Q P002 117.25(16) . . ?
C01S C01Q C01U 120.1(2) . . ?
C01U C01Q P002 122.57(18) . . ?
C01N C01R C01O 117.6(2) . . ?
C01N C01R H01R 121.2 . . ?
C01O C01R H01R 121.2 . . ?
C01Q C01S H01S 120.2 . . ?
C01X C01S C01Q 119.6(2) . . ?
C01X C01S H01S 120.2 . . ?
C020 C01T P003 121.44(19) . . ?
C020 C01T C024 119.7(2) . . ?
C024 C01T P003 118.9(2) . . ?
C01Q C01U H01U 120.4 . . ?
C01Z C01U C01Q 119.3(2) . . ?
C01Z C01U H01U 120.4 . . ?
C01P C01V H01V 119.9 . . ?
C01P C01V C021 120.2(2) . . ?
C021 C01V H01V 119.9 . . ?
C01X C01W H01W 119.9 . . ?
C01Z C01W H01W 119.9 . . ?
C01Z C01W C01X 120.1(2) . . ?
C01S C01X H01X 119.9 . . ?
C01W C01X C01S 120.2(2) . . ?
C01W C01X H01X 119.9 . . ?
C01M C01Y H01Y 120.1 . . ?
C01M C01Y C021 119.8(2) . . ?
C021 C01Y H01Y 120.1 . . ?
C01U C01Z H01Z 119.7 . . ?
C01W C01Z C01U 120.7(2) . . ?
C01W C01Z H01Z 119.7 . . ?
C01T C020 H020 119.9 . . ?
C01T C020 C023 120.1(3) . . ?
C023 C020 H020 119.9 . . ?
C01V C021 H021 119.6 . . ?
C01Y C021 C01V 120.7(2) . . ?
C01Y C021 H021 119.6 . . ?
C020 C023 H023 119.9 . . ?
C028 C023 C020 120.2(3) . . ?
C028 C023 H023 119.9 . . ?
C01T C024 H024 120.3 . . ?
C01T C024 C027 119.4(3) . . ?
C027 C024 H024 120.3 . . ?
O00F C026 H02A 109.7 . . ?
O00F C026 H02B 109.7 . . ?
O00F C026 C02B 109.6(3) . . ?
H02A C026 H02B 108.2 . . ?
C02B C026 H02A 109.7 . . ?
C02B C026 H02B 109.7 . . ?
C024 C027 H027 119.9 . . ?
C028 C027 C024 120.1(3) . . ?
C028 C027 H027 119.9 . . ?
C023 C028 H028 119.8 . . ?
C027 C028 C023 120.4(2) . . ?
C027 C028 H028 119.8 . . ?
O00F C029 H02C 110.0 . . ?
O00F C029 H02D 110.0 . . ?
O00F C029 C02A 108.4(3) . 2_567 ?
H02C C029 H02D 108.4 . . ?
C02A C029 H02C 110.0 2_567 . ?
C02A C029 H02D 110.0 2_567 . ?
O00U C02A C029 111.0(3) . 2_567 ?
O00U C02A H02E 109.4 . . ?
O00U C02A H02F 109.4 . . ?
C029 C02A H02E 109.4 2_567 . ?
C029 C02A H02F 109.4 2_567 . ?
H02E C02A H02F 108.0 . . ?
O00Y C02B H02H 110.7 . . ?
O00Y C02B H02I 110.7 . . ?
C026 C02B O00Y 105.4(3) . . ?
C026 C02B H02G 113.2 . . ?
C026 C02B H02H 110.7 . . ?
C026 C02B H02I 110.7 . . ?
H02H C02B H02I 108.8 . . ?
O4 C02B C026 133.6(5) . . ?
O4 C02B H02G 113.2 . . ?
O00U C02C H02L 108.4 . . ?
O00U C02C H02M 108.4 . . ?
O00U C02C H02J 113.6 . . ?
O00U C02C H02K 113.6 . . ?
O00U C02C C02I 115.6(3) . . ?
O00U C02C C14 90.3(6) . . ?
H02L C02C H02M 107.4 . . ?
H02J C02C H02K 110.9 . . ?
C02I C02C H02L 108.4 . . ?
C02I C02C H02M 108.4 . . ?
C14 C02C H02J 113.6 . . ?
C14 C02C H02K 113.6 . . ?
C8 C02E H02P 120.0 . . ?
C8 C02E C02H 120.0 . . ?
C02H C02E H02P 120.0 . . ?
C02E C8 H8 120.0 . . ?
C02E C8 C13 120.0 . . ?
C13 C8 H8 120.0 . . ?
C8 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C02F C12 C13 120.0 . . ?
C02F C12 H12 120.0 . . ?
C12 C02F Cl1 111.7(8) . . ?
C12 C02F C02H 120.0 . . ?
C02H C02F Cl1 128.2(8) . . ?
C02E C02H H02Q 120.0 . . ?
C02F C02H C02E 120.0 . . ?
C02F C02H H02Q 120.0 . . ?
O00Y C02I C02C 106.8(4) . . ?
O00Y C02I H02N 110.4 . . ?
O00Y C02I H02O 110.4 . . ?
C02C C02I H02N 110.4 . . ?
C02C C02I H02O 110.4 . . ?
H02N C02I H02O 108.6 . . ?
C9 C11 H11 119.0 . . ?
C9 C11 C10 122.1(5) . . ?
C10 C11 H11 119.0 . . ?
C11 C9 H9 115.4 . . ?
C11 C9 C4 129.2(5) . . ?
C4 C9 H9 115.4 . . ?
C3 C5 Cl2 121.1(3) . . ?
C3 C5 C4 126.9(4) . . ?
C4 C5 Cl2 112.0(3) . . ?
C5 C3 H3 116.5 . . ?
C5 C3 C10 127.1(6) . . ?
C10 C3 H3 116.5 . . ?
C11 C10 H10 125.7 . . ?
C3 C10 C11 108.6(7) . . ?
C3 C10 H10 125.7 . . ?
C24 C2 Cl3 116.2(6) . . ?
C24 C2 C1 120.0 . . ?
C1 C2 Cl3 123.8(6) . . ?
C2 C24 H24 120.0 . . ?
C4 C24 C2 120.0 . . ?
C4 C24 H24 120.0 . . ?
C9 C4 C5 106.1(4) . . ?
C9 C4 H4BA 110.5 . . ?
C9 C4 H4BB 110.5 . . ?
C5 C4 H4BA 110.5 . . ?
C5 C4 H4BB 110.5 . . ?
C24 C4 H4A 120.0 . . ?
H4BA C4 H4BB 108.7 . . ?
C6 C4 C24 120.0 . . ?
C6 C4 H4A 120.0 . . ?
C4 C6 H6 120.0 . . ?
C4 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C1 C7 C6 120.0 . . ?
C1 C7 H7 120.0 . . ?
C2 C1 H1 120.0 . . ?
C7 C1 C2 120.0 . . ?
C7 C1 H1 120.0 . . ?
H1A O1 H1B 109.5 . . ?
H3A O3 H3B 104.5 . . ?
H2A O2 H2B 104.5 . . ?
C14 O4 C02B 105.9(10) . . ?
C02C C14 H14A 109.7 . . ?
C02C C14 H14B 109.7 . . ?
O4 C14 C02C 109.9(10) . . ?
O4 C14 H14A 109.7 . . ?
O4 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?

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
P001 O005 C00P C00M 96.59(19) . . . . ?
P001 O005 C00P C00T -82.9(2) . . . . ?
P001 O006 C011 C00Q -101.3(2) . . . . ?
P001 O006 C011 C00S 81.7(2) . . . . ?
P001 C01G C01M C01Y 179.22(17) . . . . ?
P001 C01G C01P C01V -178.61(18) . . . . ?
P002 O007 C014 C00X 80.8(2) . . . . ?
P002 O007 C014 C012 -101.04(19) . . . . ?
P002 O008 C01E C015 102.2(2) . . . . ?
P002 O008 C01E C018 -79.7(2) . . . . ?
P002 C01Q C01S C01X -176.94(17) . . . . ?
P002 C01Q C01U C01Z 177.02(19) . . . . ?
P003 O009 C01H C017 -88.0(2) . . . . ?
P003 O009 C01H C01I 95.4(2) . . . . ?
P003 O00A C01N C019 84.2(2) . . . . ?
P003 O00A C01N C01R -98.5(2) . . . . ?
P003 C01T C020 C023 -177.53(19) . . . . ?
P003 C01T C024 C027 177.8(2) . . . . ?
O005 P001 O006 C011 -86.9(2) . . . . ?
O005 P001 C01G C01M -179.48(15) . . . . ?
O005 P001 C01G C01P -0.14(19) . . . . ?
O005 C00P C00T C00G 177.44(15) . . . . ?
O005 C00P C00T C01F 1.5(3) . . . . ?
O006 P001 O005 C00P 87.46(16) . . . . ?
O006 P001 C01G C01M -70.40(19) . . . . ?
O006 P001 C01G C01P 108.9(2) . . . . ?
O007 P002 O008 C01E 89.48(19) . . . . ?
O007 P002 C01Q C01S -70.30(18) . . . . ?
O007 P002 C01Q C01U 112.1(2) . . . . ?
O008 P002 O007 C014 -90.74(16) . . . . ?
O008 P002 C01Q C01S -179.74(16) . . . . ?
O008 P002 C01Q C01U 2.6(2) . . . . ?
O009 P003 O00A C01N -77.32(19) . . . . ?
O009 P003 C01T C020 -86.5(2) . . . . ?
O009 P003 C01T C024 95.3(2) . . . . ?
O009 C01H C01I C016 175.26(17) . . . . ?
O00A P003 O009 C01H 78.72(19) . . . . ?
O00A P003 C01T C020 23.2(2) . . . . ?
O00A P003 C01T C024 -155.05(19) . . . . ?
O00A C01N C01R C01O -177.87(17) . . . . ?
O00B P001 O005 C00P -39.12(17) . . . . ?
O00B P001 O006 C011 40.10(18) . . . . ?
O00B P001 C01G C01M 54.4(2) . . . . ?
O00B P001 C01G C01P -126.3(2) . . . . ?
O00C P002 O007 C014 35.88(18) . . . . ?
O00C P002 O008 C01E -37.30(19) . . . . ?
O00C P002 C01Q C01S 54.5(2) . . . . ?
O00C P002 C01Q C01U -123.1(2) . . . . ?
O00D P003 O009 C01H -49.1(2) . . . . ?
O00D P003 O00A C01N 49.3(2) . . . . ?
O00D P003 C01T C020 148.75(19) . . . . ?
O00D P003 C01T C024 -29.5(2) . . . . ?
Cl1 C02F C02H C02E 178.0(10) . . . . ?
O00F C026 C02B O00Y 61.1(3) . . . . ?
O00F C026 C02B O4 87.6(7) . . . . ?
C00G C00H C00L C00K 173.47(18) . . . . ?
C00G C00H C00L C01A -2.5(3) . . . . ?
C00G C00H C00W C00M -1.7(3) . . . . ?
C00G C00H C00W C013 -177.98(16) . . . . ?
C00G C00T C01F C00S -85.2(2) . . . . ?
C00H C00G C00T C00P 0.4(3) . . . . ?
C00H C00G C00T C01F 176.34(16) . . . . ?
C00H C00L C01A C00X 173.66(18) . . . . ?
C00H C00W C013 C00K 4.94(19) . . . . ?
C00I C00O C00S C011 0.0(3) . . . . ?
C00I C00O C00S C01F -176.93(16) . . . . ?
C00I C00V C00Z C017 -179.61(18) . . . . ?
C00I C00V C016 C01I -178.87(17) . . . . ?
C00I C00V C016 C01K 0.6(2) . . . . ?
C00I C01C C01K C016 0.1(2) . . . . ?
C00J C00N C00R C018 0.2(3) . . . . ?
C00J C00N C010 C01B -175.97(19) . . . . ?
C00J C00N C010 C01O 0.5(2) . . . . ?
C00J C015 C01E O008 179.30(16) . . . . ?
C00J C015 C01E C018 1.3(3) . . . . ?
C00J C01L C01O C010 -0.6(2) . . . . ?
C00J C01L C01O C01R 175.9(2) . . . . ?
C00K C00L C01A C00X -1.9(3) . . . . ?
C00K C012 C014 O007 -178.67(16) . . . . ?
C00K C012 C014 C00X -0.7(3) . . . . ?
C00L C00H C00W C00M 173.95(16) . . . . ?
C00L C00H C00W C013 -2.3(2) . . . . ?
C00L C00K C012 C014 -3.0(3) . . . . ?
C00L C00K C013 C00W -6.0(2) . . . . ?
C00M C00P C00T C00G -2.0(3) . . . . ?
C00M C00P C00T C01F -177.96(17) . . . . ?
C00M C00W C013 C00K -170.88(18) . . . . ?
C00N C00J C015 C01E 0.4(3) . . . . ?
C00N C00J C01L C01O 0.9(2) . . . . ?
C00N C00R C018 C01D 179.84(16) . . . . ?
C00N C00R C018 C01E 1.4(3) . . . . ?
C00N C010 C01B C019 176.36(18) . . . . ?
C00N C010 C01O C01L 0.1(2) . . . . ?
C00N C010 C01O C01R -176.83(17) . . . . ?
C00O C00I C00V C00Z -1.3(3) . . . . ?
C00O C00I C00V C016 -179.84(18) . . . . ?
C00O C00I C01C C00Q 0.7(3) . . . . ?
C00O C00I C01C C01K 179.64(16) . . . . ?
C00O C00S C011 O006 177.91(15) . . . . ?
C00O C00S C011 C00Q 1.1(3) . . . . ?
C00O C00S C01F C00T 91.7(2) . . . . ?
C00P C00M C00W C00H 0.2(3) . . . . ?
C00P C00M C00W C013 175.62(18) . . . . ?
C00P C00T C01F C00S 90.6(2) . . . . ?
C00Q C01C C01K C016 178.92(19) . . . . ?
C00R C00N C010 C01B 2.2(3) . . . . ?
C00R C00N C010 C01O 178.68(19) . . . . ?
C00R C018 C01D C00X -89.2(2) . . . . ?
C00R C018 C01E O008 179.80(16) . . . . ?
C00R C018 C01E C015 -2.2(3) . . . . ?
C00T C00G C00H C00L -173.19(17) . . . . ?
C00T C00G C00H C00W 1.4(3) . . . . ?
O00U C02C C02I O00Y -72.8(5) . . . . ?
O00U C02C C14 O4 -158.2(14) . . . . ?
C00V C00I C00O C00S 178.37(17) . . . . ?
C00V C00I C01C C00Q -178.67(16) . . . . ?
C00V C00I C01C C01K 0.3(2) . . . . ?
C00V C00Z C017 C01H -1.1(3) . . . . ?
C00V C00Z C017 C01J 173.90(17) . . . . ?
C00V C016 C01I C01H -1.2(3) . . . . ?
C00V C016 C01K C01C -0.4(2) . . . . ?
C00W C00H C00L C00K -1.6(2) . . . . ?
C00W C00H C00L C01A -177.58(18) . . . . ?
C00W C00M C00P O005 -177.75(16) . . . . ?
C00W C00M C00P C00T 1.7(3) . . . . ?
C00Z C00V C016 C01I 2.5(3) . . . . ?
C00Z C00V C016 C01K -178.04(17) . . . . ?
C00Z C017 C01H O009 -174.09(16) . . . . ?
C00Z C017 C01H C01I 2.4(3) . . . . ?
C00Z C017 C01J C019 -90.2(2) . . . . ?
C010 C00N C00R C018 -177.71(18) . . . . ?
C010 C01O C01R C01N 0.2(3) . . . . ?
C011 C00Q C01C C00I 0.3(3) . . . . ?
C011 C00Q C01C C01K -178.44(18) . . . . ?
C011 C00S C01F C00T -85.0(2) . . . . ?
C012 C00K C00L C00H -172.23(16) . . . . ?
C012 C00K C00L C01A 4.2(3) . . . . ?
C012 C00K C013 C00W 170.78(19) . . . . ?
C013 C00K C00L C00H 4.9(2) . . . . ?
C013 C00K C00L C01A -178.62(16) . . . . ?
C013 C00K C012 C014 -179.47(18) . . . . ?
C014 C00X C01A C00L -1.6(3) . . . . ?
C014 C00X C01D C018 -88.2(2) . . . . ?
C015 C00J C00N C00R -1.2(3) . . . . ?
C015 C00J C00N C010 177.17(17) . . . . ?
C015 C00J C01L C01O -176.88(19) . . . . ?
C016 C00V C00Z C017 -1.2(3) . . . . ?
C017 C01H C01I C016 -1.2(3) . . . . ?
C019 C01N C01R C01O -0.7(3) . . . . ?
C01A C00X C014 O007 -179.03(16) . . . . ?
C01A C00X C014 C012 3.0(3) . . . . ?
C01A C00X C01D C018 89.2(2) . . . . ?
C01B C010 C01O C01L 176.94(17) . . . . ?
C01B C010 C01O C01R 0.0(3) . . . . ?
C01B C019 C01J C017 87.4(2) . . . . ?
C01B C019 C01N O00A 178.08(17) . . . . ?
C01B C019 C01N C01R 1.0(3) . . . . ?
C01C C00I C00O C00S -0.8(3) . . . . ?
C01C C00I C00V C00Z 177.92(19) . . . . ?
C01C C00I C00V C016 -0.6(2) . . . . ?
C01C C00Q C011 O006 -178.06(16) . . . . ?
C01C C00Q C011 C00S -1.2(3) . . . . ?
C01D C00X C014 O007 -1.6(3) . . . . ?
C01D C00X C014 C012 -179.60(17) . . . . ?
C01D C00X C01A C00L -179.07(16) . . . . ?
C01D C018 C01E O008 1.4(3) . . . . ?
C01D C018 C01E C015 179.38(17) . . . . ?
C01E C018 C01D C00X 89.1(2) . . . . ?
C01F C00S C011 O006 -5.3(3) . . . . ?
C01F C00S C011 C00Q 177.88(17) . . . . ?
C01G P001 O005 C00P -166.79(14) . . . . ?
C01G P001 O006 C011 166.89(15) . . . . ?
C01G C01M C01Y C021 -0.7(3) . . . . ?
C01G C01P C01V C021 -0.5(4) . . . . ?
C01H C017 C01J C019 84.6(2) . . . . ?
C01I C016 C01K C01C 179.01(19) . . . . ?
C01J C017 C01H O009 10.9(3) . . . . ?
C01J C017 C01H C01I -172.60(18) . . . . ?
C01J C019 C01B C010 -175.30(17) . . . . ?
C01J C019 C01N O00A -7.4(3) . . . . ?
C01J C019 C01N C01R 175.49(19) . . . . ?
C01K C016 C01I C01H 179.40(19) . . . . ?
C01L C00J C00N C00R -179.28(17) . . . . ?
C01L C00J C00N C010 -0.9(2) . . . . ?
C01L C00J C015 C01E 178.08(19) . . . . ?
C01L C01O C01R C01N -176.01(19) . . . . ?
C01M C01G C01P C01V 0.7(3) . . . . ?
C01M C01Y C021 C01V 0.9(4) . . . . ?
C01N C019 C01B C010 -0.7(3) . . . . ?
C01N C019 C01J C017 -87.1(2) . . . . ?
C01O C010 C01B C019 0.2(3) . . . . ?
C01P C01G C01M C01Y -0.1(3) . . . . ?
C01P C01V C021 C01Y -0.3(4) . . . . ?
C01Q P002 O007 C014 163.08(15) . . . . ?
C01Q P002 O008 C01E -165.53(15) . . . . ?
C01Q C01S C01X C01W -0.2(3) . . . . ?
C01Q C01U C01Z C01W -0.3(4) . . . . ?
C01S C01Q C01U C01Z -0.6(3) . . . . ?
C01T P003 O009 C01H -176.06(17) . . . . ?
C01T P003 O00A C01N 175.88(17) . . . . ?
C01T C020 C023 C028 -0.4(4) . . . . ?
C01T C024 C027 C028 0.0(4) . . . . ?
C01U C01Q C01S C01X 0.8(3) . . . . ?
C01X C01W C01Z C01U 0.9(4) . . . . ?
C01Z C01W C01X C01S -0.7(4) . . . . ?
C020 C01T C024 C027 -0.5(4) . . . . ?
C020 C023 C028 C027 -0.1(4) . . . . ?
C024 C01T C020 C023 0.7(4) . . . . ?
C024 C027 C028 C023 0.3(4) . . . . ?
C026 O00F C029 C02A 178.8(2) . . . 2_567 ?
C026 C02B O4 C14 -97.0(12) . . . . ?
C029 O00F C026 C02B -172.3(2) . . . . ?
C02A O00U C02C C02I -178.9(3) . . . . ?
C02A O00U C02C C14 171.3(7) . . . . ?
C02B O00Y C02I C02C 176.5(3) . . . . ?
C02B O4 C14 C02C 165.0(10) . . . . ?
C02C O00U C02A C029 -174.9(3) . . . 2_567 ?
C02E C8 C13 C12 0.0 . . . . ?
C8 C02E C02H C02F 0.0 . . . . ?
C8 C13 C12 C02F 0.0 . . . . ?
C13 C12 C02F Cl1 -178.3(9) . . . . ?
C13 C12 C02F C02H 0.0 . . . . ?
C12 C02F C02H C02E 0.0 . . . . ?
C02H C02E C8 C13 0.0 . . . . ?
C02I O00Y C02B C026 -176.3(3) . . . . ?
Cl2 C5 C3 C10 -178.3(3) . . . . ?
Cl2 C5 C4 C9 179.8(3) . . . . ?
C11 C9 C4 C5 -0.3(6) . . . . ?
C9 C11 C10 C3 3.2(6) . . . . ?
C5 C3 C10 C11 -2.1(6) . . . . ?
C3 C5 C4 C9 1.6(5) . . . . ?
C10 C11 C9 C4 -2.2(8) . . . . ?
Cl3 C2 C24 C4 -177.9(8) . . . . ?
Cl3 C2 C1 C7 177.7(9) . . . . ?
C2 C24 C4 C6 0.0 . . . . ?
C24 C2 C1 C7 0.0 . . . . ?
C24 C4 C6 C7 0.0 . . . . ?
C4 C5 C3 C10 -0.3(7) . . . . ?
C4 C6 C7 C1 0.0 . . . . ?
C6 C7 C1 C2 0.0 . . . . ?
C1 C2 C24 C4 0.0 . . . . ?

_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_G35_F[3]A1-[P(O)Ph]3_Ethylferrocene
_database_code_depnum_ccdc_archive 'CCDC 2330061'
loop_
_audit_author_name
_audit_author_address
'heng li'
;Nanjing university
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            F[3]A1-[P(O)Ph]3_Ethylferrocene
_chemical_name_systematic        G35_F[3]A1-[P(O)Ph]3_Ethylferrocene
_chemical_formula_moiety         'C12 H14 Fe, C60 H39 O9 P3, C2 H4 Cl2'
_chemical_formula_sum            'C74 H57 Cl2 Fe O9 P3'
_chemical_formula_weight         1309.85
_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 0.0148 0.0070 '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 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2784 2.5795 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3186(6)
_cell_length_b                   17.3978(9)
_cell_length_c                   19.4271(10)
_cell_angle_alpha                84.705(2)
_cell_angle_beta                 86.771(2)
_cell_angle_gamma                81.802(2)
_cell_volume                     3766.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      53.87
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.767
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    2.160
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5601
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0790 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.7462.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35833
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.046
_diffrn_reflns_theta_min         1.989
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11346
_reflns_number_total             13631
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.973
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         13631
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.211
_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)+(0.1450P)²+1.2179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2180
_refine_special_details          SQUEEZE
_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
 H02E-H01U_$1
 2.05 with sigma of 0.005
 H02B-H01U_$1
 2.1 with sigma of 0.002
 C02N-C02B
 1.345 with sigma of 0.001
 C02B-C029
 2.1 with sigma of 0.008
3. Rigid bond restraints
 C02C, C02H, C02I, C02R
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C02C, C02H
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C02B, C02N
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.008
 C02N, C02B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C02C \\sim C02H \\sim C02I \\sim C02R: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C02R: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C02B \\sim C02N: within 2A with sigma of 0.008 and sigma for terminal atoms of
0.016 within 2A
C02B: within 2A with sigma of 0.008 and sigma for terminal atoms of 0.016
within 2A
5.a Ternary CH refined with riding coordinates:
 C026(H026)
5.b Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C01A(H01C,H01D), C01E(H01E,H01F), C01L(H01H,H01I), C01Q(H01J,
 H01L), C01X(H01M,H01O), C02L(H02O,H02P), C02N(H02M,H02N), C02O(H02S,H02T)
5.c Me refined with riding coordinates:
 C02B(H02B,H02C,H02E)
5.d Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00O(H00O), C00Q(H00Q), C00X(H00X), C00Z(H00Z), C010(H010),
 C013(H013), C01F(H01G), C01K(H01K), C01N(H01N), C01P(H01P), C01R(H01R),
 C01S(H01S), C01U(H01U), C01W(H01W), C01Y(H01Y), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C027(H027), C028(H028),
 C02A(H02A), C02C(H02F), C02D(H02D), C02F(H02G), C02G(H02H), C02H(H02I),
 C02I(H02J), C02J(H02L), C02K(H02K), C02Q(H02Q), C02R(H02R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Fe01 Fe 0.35820(5) 0.25817(3) 0.77965(3) 0.05174(18) Uani 1 1 d . . . . .
P002 P 0.70617(6) 0.07152(4) 0.55758(4) 0.03261(19) Uani 1 1 d . . . . .
P003 P 0.17782(7) 0.63058(4) 0.69486(4) 0.0394(2) Uani 1 1 d . . . . .
P004 P 0.54641(7) 0.18027(4) 1.12130(4) 0.0396(2) Uani 1 1 d . . . . .
Cl00 Cl 0.80015(9) 0.40229(7) 0.78210(6) 0.0681(3) Uani 1 1 d . . . . .
Cl1 Cl 0.97030(11) 0.42288(11) 0.91178(7) 0.0976(5) Uani 1 1 d . . . . .
O007 O 0.73653(18) 0.14953(10) 0.51432(10) 0.0341(4) Uani 1 1 d . . . . .
O009 O 0.80852(18) 0.04937(11) 0.61205(10) 0.0359(4) Uani 1 1 d . . . . .
O00A O 0.28114(19) 0.62884(11) 0.63580(11) 0.0417(5) Uani 1 1 d . . . . .
O00B O 0.23375(19) 0.64939(11) 0.76361(12) 0.0412(5) Uani 1 1 d . . . . .
O00C O 0.58535(19) 0.07689(12) 0.58838(11) 0.0431(5) Uani 1 1 d . . . . .
O00D O 0.5485(2) 0.27182(12) 1.12216(10) 0.0403(5) Uani 1 1 d . . . . .
O00E O 0.6724(2) 0.14647(12) 1.08897(10) 0.0429(5) Uani 1 1 d . . . . .
O00F O 0.1200(2) 0.56021(13) 0.70259(14) 0.0528(6) Uani 1 1 d . . . . .
O00G O 0.4440(2) 0.15951(15) 1.08838(12) 0.0540(6) Uani 1 1 d . . . . .
C00I C 0.5498(3) 0.48430(15) 0.65517(15) 0.0342(6) Uani 1 1 d . . . . .
H00I H 0.6202 0.4743 0.6809 0.041 Uiso 1 1 calc R U . . .
C00J C 0.5306(3) 0.43508(15) 0.60636(15) 0.0343(6) Uani 1 1 d . . . . .
C00K C 0.4300(3) 0.48487(15) 0.89487(15) 0.0341(6) Uani 1 1 d . . . . .
C00L C 0.6916(3) 0.22191(15) 0.53955(14) 0.0329(6) Uani 1 1 d . . . . .
C00M C 0.7866(3) 0.13106(16) 0.80632(14) 0.0341(6) Uani 1 1 d . . . . .
C00N C 0.5419(3) 0.33240(16) 0.53611(15) 0.0351(6) Uani 1 1 d . . . . .
C00O C 0.8249(2) 0.17788(16) 0.75010(15) 0.0340(6) Uani 1 1 d . . . . .
H00O H 0.8466 0.2274 0.7567 0.041 Uiso 1 1 calc R U . . .
C00P C 0.4781(3) 0.42703(15) 0.94959(14) 0.0330(6) Uani 1 1 d . . . . .
C00Q C 0.5934(3) 0.38727(16) 0.95671(15) 0.0348(6) Uani 1 1 d . . . . .
H00Q H 0.6548 0.3963 0.9227 0.042 Uiso 1 1 calc R U . . .
C00R C 0.6180(3) 0.33406(16) 1.01418(14) 0.0344(6) Uani 1 1 d . . . . .
C00S C 0.7534(2) 0.25052(15) 0.58939(14) 0.0319(6) Uani 1 1 d . . . . .
C00T C 0.8314(2) 0.15210(16) 0.68411(14) 0.0336(6) Uani 1 1 d . . . . .
C00U C 0.6010(3) 0.36204(15) 0.58712(14) 0.0334(6) Uani 1 1 d . . . . .
C00V C 0.3001(3) 0.59237(15) 0.80707(16) 0.0369(6) Uani 1 1 d . . . . .
C00X C 0.5878(3) 0.26170(16) 0.51159(14) 0.0356(6) Uani 1 1 d . . . . .
H00X H 0.5495 0.2410 0.4766 0.043 Uiso 1 1 calc R U . . .
C00Y C 0.4643(3) 0.54938(15) 0.66639(15) 0.0346(6) Uani 1 1 d . . . . .
C00Z C 0.7766(3) 0.21118(17) 0.91327(15) 0.0362(6) Uani 1 1 d . . . . .
H00Z H 0.8066 0.2546 0.8887 0.043 Uiso 1 1 calc R U . . .
C010 C 0.4853(2) 0.51540(15) 0.83511(14) 0.0330(6) Uani 1 1 d . . . . .
H010 H 0.5676 0.4989 0.8251 0.040 Uiso 1 1 calc R U . . .
C011 C 0.4284(3) 0.38604(17) 0.51882(16) 0.0408(7) Uani 1 1 d . . . . .
H01A H 0.4305 0.4073 0.4698 0.049 Uiso 1 1 calc R U . . .
H01B H 0.3572 0.3589 0.5283 0.049 Uiso 1 1 calc R U . . .
C012 C 0.7659(3) 0.14587(16) 0.87979(15) 0.0366(6) Uani 1 1 d . . . . .
C013 C 0.7066(3) 0.32255(15) 0.61300(14) 0.0331(6) Uani 1 1 d . . . . .
H013 H 0.7468 0.3443 0.6465 0.040 Uiso 1 1 calc R U . . .
C014 C 0.4210(3) 0.56980(15) 0.78988(15) 0.0344(6) Uani 1 1 d . . . . .
C015 C 0.7987(3) 0.07842(15) 0.67766(14) 0.0339(6) Uani 1 1 d . . . . .
C017 C 0.4288(3) 0.44932(16) 0.56685(16) 0.0380(6) Uani 1 1 d . . . . .
C018 C 0.7430(3) 0.21264(17) 0.98356(15) 0.0367(6) Uani 1 1 d . . . . .
C019 C 0.3649(3) 0.56199(16) 0.62670(16) 0.0383(6) Uani 1 1 d . . . . .
C01A C 0.4795(3) 0.60022(15) 0.72339(16) 0.0368(6) Uani 1 1 d . . . . .
H01C H 0.5656 0.6005 0.7297 0.044 Uiso 1 1 calc R U . . .
H01D H 0.4429 0.6544 0.7105 0.044 Uiso 1 1 calc R U . . .
C01B C 0.7221(3) 0.08121(16) 0.91583(15) 0.0383(6) Uani 1 1 d . . . . .
C01C C 0.7011(3) 0.14723(18) 1.01727(14) 0.0402(7) Uani 1 1 d . . . . .
C01D C 0.5630(3) 0.14804(17) 1.20992(15) 0.0397(6) Uani 1 1 d . . . . .
C01E C 0.2726(3) 0.46625(18) 0.97872(16) 0.0408(7) Uani 1 1 d . . . . .
H01E H 0.2449 0.5033 1.0139 0.049 Uiso 1 1 calc R U . . .
H01F H 0.2086 0.4346 0.9724 0.049 Uiso 1 1 calc R U . . .
C01F C 0.8490(3) 0.00192(19) 0.45495(17) 0.0441(7) Uani 1 1 d . . . . .
H01G H 0.8993 0.0407 0.4579 0.053 Uiso 1 1 calc R U . . .
C01G C 0.3869(3) 0.41521(17) 0.99886(15) 0.0369(6) Uani 1 1 d . . . . .
C01H C 0.5247(3) 0.32288(16) 1.06211(15) 0.0371(6) Uani 1 1 d . . . . .
C01I C 0.3095(3) 0.50848(16) 0.91095(15) 0.0356(6) Uani 1 1 d . . . . .
C01J C 0.7476(3) 0.00092(16) 0.49754(15) 0.0366(6) Uani 1 1 d . . . . .
C01K C 0.2429(3) 0.56289(16) 0.86698(16) 0.0383(6) Uani 1 1 d . . . . .
H01K H 0.1608 0.5796 0.8774 0.046 Uiso 1 1 calc R U . . .
C01L C 0.8635(2) 0.20391(16) 0.62084(15) 0.0342(6) Uani 1 1 d . . . . .
H01H H 0.9169 0.2401 0.6340 0.041 Uiso 1 1 calc R U . . .
H01I H 0.9075 0.1713 0.5860 0.041 Uiso 1 1 calc R U . . .
C01N C 0.4097(3) 0.36247(17) 1.05686(15) 0.0383(6) Uani 1 1 d . . . . .
H01N H 0.3489 0.3540 1.0913 0.046 Uiso 1 1 calc R U . . .
C01O C 0.7561(3) 0.05727(16) 0.79789(15) 0.0362(6) Uani 1 1 d . . . . .
C01P C 0.3448(3) 0.51427(17) 0.57657(16) 0.0405(7) Uani 1 1 d . . . . .
H01P H 0.2759 0.5256 0.5497 0.049 Uiso 1 1 calc R U . . .
C01Q C 0.7412(3) 0.28648(17) 1.01998(15) 0.0371(6) Uani 1 1 d . . . . .
H01J H 0.8027 0.3172 0.9983 0.045 Uiso 1 1 calc R U . . .
H01L H 0.7590 0.2729 1.0693 0.045 Uiso 1 1 calc R U . . .
C01R C 0.7629(3) 0.03025(16) 0.73298(15) 0.0379(6) Uani 1 1 d . . . . .
H01R H 0.7435 -0.0199 0.7266 0.046 Uiso 1 1 calc R U . . .
C01S C 0.6340(3) 0.18173(19) 1.25145(17) 0.0452(7) Uani 1 1 d . . . . .
H01S H 0.6734 0.2242 1.2327 0.054 Uiso 1 1 calc R U . . .
C01U C 0.6880(3) 0.08198(15) 0.98721(15) 0.0421(7) Uani 1 1 d . . . . .
H01U H 0.6576 0.0391 1.0125 0.051 Uiso 1 1 calc R U . . .
C01W C 0.6727(3) -0.0553(2) 0.4924(2) 0.0546(9) Uani 1 1 d . . . . .
H01W H 0.6024 -0.0559 0.5215 0.065 Uiso 1 1 calc R U . . .
C01X C 0.7148(3) 0.01917(17) 0.86730(15) 0.0437(7) Uani 1 1 d . . . . .
H01M H 0.6321 0.0072 0.8660 0.052 Uiso 1 1 calc R U . . .
H01O H 0.7684 -0.0293 0.8809 0.052 Uiso 1 1 calc R U . . .
C01Y C 0.8773(3) -0.0536(2) 0.40797(19) 0.0572(9) Uani 1 1 d . . . . .
H01Y H 0.9483 -0.0539 0.3794 0.069 Uiso 1 1 calc R U . . .
C01Z C 0.0925(3) 0.72206(18) 0.66983(19) 0.0462(8) Uani 1 1 d . . . . .
C020 C 0.5079(4) 0.0853(2) 1.23731(19) 0.0565(9) Uani 1 1 d . . . . .
H020 H 0.4601 0.0617 1.2090 0.068 Uiso 1 1 calc R U . . .
C021 C 0.6474(4) 0.1540(2) 1.31903(18) 0.0564(9) Uani 1 1 d . . . . .
H021 H 0.6951 0.1776 1.3473 0.068 Uiso 1 1 calc R U . . .
C022 C 0.5914(4) 0.0914(3) 1.34642(19) 0.0626(10) Uani 1 1 d . . . . .
H022 H 0.6010 0.0724 1.3935 0.075 Uiso 1 1 calc R U . . .
C023 C 0.5217(4) 0.0564(3) 1.3057(2) 0.0652(10) Uani 1 1 d . . . . .
H023 H 0.4839 0.0133 1.3244 0.078 Uiso 1 1 calc R U . . .
C024 C 0.0517(4) 0.7749(2) 0.7176(3) 0.0675(11) Uani 1 1 d . . . . .
H024 H 0.0704 0.7634 0.7648 0.081 Uiso 1 1 calc R U . . .
C025 C 0.0656(4) 0.7403(3) 0.6024(2) 0.0722(13) Uani 1 1 d . . . . .
H025 H 0.0947 0.7045 0.5692 0.087 Uiso 1 1 calc R U . . .
C026 C 0.1883(4) 0.2760(3) 0.8205(3) 0.0738(12) Uani 1 1 d . . . . .
H026 H 0.1577 0.2491 0.8643 0.089 Uiso 1 1 calc R U . . .
C027 C 0.8033(4) -0.1083(2) 0.4027(2) 0.0684(12) Uani 1 1 d . . . . .
H027 H 0.8221 -0.1455 0.3695 0.082 Uiso 1 1 calc R U . . .
C028 C 0.7012(4) -0.1097(3) 0.4453(3) 0.0715(12) Uani 1 1 d . . . . .
H028 H 0.6509 -0.1484 0.4418 0.086 Uiso 1 1 calc R U . . .
C029 C 0.4573(4) 0.1751(2) 0.8437(2) 0.0633(10) Uani 1 1 d D . . . .
C02A C -0.0443(4) 0.8618(2) 0.6307(3) 0.0821(16) Uani 1 1 d . . . . .
H02A H -0.0923 0.9097 0.6172 0.099 Uiso 1 1 calc R U . . .
C02B C 0.3658(5) 0.0881(2) 0.9218(3) 0.136(3) Uani 1 1 d D U . . .
H02B H 0.3480 0.0799 0.9717 0.203 Uiso 1 1 calc DR U . . .
H02C H 0.2911 0.0965 0.8973 0.203 Uiso 1 1 calc R U . . .
H02E H 0.4169 0.0422 0.9060 0.203 Uiso 1 1 calc DR U . . .
C02C C 0.5356(4) 0.2721(3) 0.7659(3) 0.0778(13) Uani 1 1 d . U . . .
H02F H 0.5668 0.3183 0.7487 0.093 Uiso 1 1 calc R U . . .
C02D C -0.0030(5) 0.8097(3) 0.5812(3) 0.0840(16) Uani 1 1 d . . . . .
H02D H -0.0218 0.8218 0.5341 0.101 Uiso 1 1 calc R U . . .
C02F C 0.5072(4) 0.2101(3) 0.7260(3) 0.0776(13) Uani 1 1 d . . . . .
H02G H 0.5181 0.2085 0.6773 0.093 Uiso 1 1 calc R U . . .
C02G C 0.4619(4) 0.1543(3) 0.7715(3) 0.0776(13) Uani 1 1 d . . . . .
H02H H 0.4369 0.1082 0.7580 0.093 Uiso 1 1 calc R U . . .
C02H C 0.5076(4) 0.2490(3) 0.8334(3) 0.0697(10) Uani 1 1 d . U . . .
H02I H 0.5196 0.2784 0.8707 0.084 Uiso 1 1 calc R U . . .
C02I C 0.2388(5) 0.3453(3) 0.8152(4) 0.0980(19) Uani 1 1 d . U . . .
H02J H 0.2492 0.3753 0.8523 0.118 Uiso 1 1 calc R U . . .
C02J C 0.1873(4) 0.2515(3) 0.7554(3) 0.0744(12) Uani 1 1 d . . . . .
H02L H 0.1572 0.2065 0.7435 0.089 Uiso 1 1 calc R U . . .
C02K C -0.0167(4) 0.8447(2) 0.6962(3) 0.0820(15) Uani 1 1 d . . . . .
H02K H -0.0444 0.8810 0.7291 0.098 Uiso 1 1 calc R U . . .
C02L C 0.9440(5) 0.4320(4) 0.7721(3) 0.0878(15) Uani 1 1 d . . . . .
H02O H 1.0049 0.3854 0.7689 0.105 Uiso 1 1 calc R U . . .
H02P H 0.9494 0.4655 0.7283 0.105 Uiso 1 1 calc R U . . .
C02N C 0.4225(5) 0.1508(3) 0.9088(4) 0.112(2) Uani 1 1 d D U . . .
H02M H 0.4949 0.1413 0.9363 0.135 Uiso 1 1 calc R U . . .
H02N H 0.3701 0.1952 0.9277 0.135 Uiso 1 1 calc R U . . .
C02O C 0.9703(6) 0.4750(4) 0.8300(4) 0.1017(18) Uani 1 1 d . . . . .
H02S H 0.9105 0.5223 0.8317 0.122 Uiso 1 1 calc R U . . .
H02T H 1.0496 0.4923 0.8202 0.122 Uiso 1 1 calc R U . . .
C02Q C 0.2402(6) 0.3064(5) 0.7092(4) 0.105(2) Uani 1 1 d . . . . .
H02Q H 0.2517 0.3040 0.6606 0.126 Uiso 1 1 calc R U . . .
C02R C 0.2716(6) 0.3629(4) 0.7455(6) 0.125(3) Uani 1 1 d . U . . .
H02R H 0.3089 0.4063 0.7270 0.150 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
Fe01 C026 2.032(4) . ?
Fe01 C029 2.064(4) . ?
Fe01 C02C 2.056(4) . ?
Fe01 C02F 2.047(4) . ?
Fe01 C02G 2.024(4) . ?
Fe01 C02H 2.017(5) . ?
Fe01 C02I 2.026(4) . ?
Fe01 C02J 2.038(5) . ?
Fe01 C02Q 2.009(6) . ?
Fe01 C02R 2.015(5) . ?
P002 O007 1.5989(19) . ?
P002 O009 1.596(2) . ?
P002 O00C 1.456(2) . ?
P002 C01J 1.768(3) . ?
P003 O00A 1.591(2) . ?
P003 O00B 1.589(2) . ?
P003 O00F 1.461(2) . ?
P003 C01Z 1.782(3) . ?
P004 O00D 1.598(2) . ?
P004 O00E 1.581(2) . ?
P004 O00G 1.459(3) . ?
P004 C01D 1.773(3) . ?
Cl00 C02L 1.773(5) . ?
Cl1 C02O 1.756(7) . ?
O007 C00L 1.410(3) . ?
O009 C015 1.407(3) . ?
O00A C019 1.410(3) . ?
O00B C00V 1.402(3) . ?
O00D C01H 1.414(4) . ?
O00E C01C 1.412(3) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.381(4) . ?
C00I C00Y 1.406(4) . ?
C00J C00U 1.468(4) . ?
C00J C017 1.400(4) . ?
C00K C00P 1.466(4) . ?
C00K C010 1.386(4) . ?
C00K C01I 1.394(4) . ?
C00L C00S 1.392(4) . ?
C00L C00X 1.387(4) . ?
C00M C00O 1.388(4) . ?
C00M C012 1.474(4) . ?
C00M C01O 1.402(4) . ?
C00N C00U 1.401(4) . ?
C00N C00X 1.381(4) . ?
C00N C011 1.511(4) . ?
C00O H00O 0.9500 . ?
C00O C00T 1.391(4) . ?
C00P C00Q 1.396(4) . ?
C00P C01G 1.392(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.397(4) . ?
C00R C01H 1.391(4) . ?
C00R C01Q 1.521(4) . ?
C00S C013 1.397(4) . ?
C00S C01L 1.514(4) . ?
C00T C015 1.402(4) . ?
C00T C01L 1.515(4) . ?
C00U C013 1.387(4) . ?
C00V C014 1.400(4) . ?
C00V C01K 1.391(4) . ?
C00X H00X 0.9500 . ?
C00Y C019 1.380(4) . ?
C00Y C01A 1.511(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C012 1.383(4) . ?
C00Z C018 1.398(4) . ?
C010 H010 0.9500 . ?
C010 C014 1.385(4) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C017 1.508(4) . ?
C012 C01B 1.406(4) . ?
C013 H013 0.9500 . ?
C014 C01A 1.505(4) . ?
C015 C01R 1.380(4) . ?
C017 C01P 1.389(4) . ?
C018 C01C 1.389(4) . ?
C018 C01Q 1.520(4) . ?
C019 C01P 1.385(5) . ?
C01A H01C 0.9900 . ?
C01A H01D 0.9900 . ?
C01B C01U 1.419(4) . ?
C01B C01X 1.511(4) . ?
C01C C01U 1.353(4) . ?
C01D C01S 1.391(5) . ?
C01D C020 1.384(5) . ?
C01E H01E 0.9900 . ?
C01E H01F 0.9900 . ?
C01E C01G 1.510(4) . ?
C01E C01I 1.515(4) . ?
C01F H01G 0.9500 . ?
C01F C01J 1.377(4) . ?
C01F C01Y 1.383(5) . ?
C01G C01N 1.397(4) . ?
C01H C01N 1.388(4) . ?
C01I C01K 1.383(4) . ?
C01J C01W 1.396(5) . ?
C01K H01K 0.9500 . ?
C01L H01H 0.9900 . ?
C01L H01I 0.9900 . ?
C01N H01N 0.9500 . ?
C01O C01R 1.380(4) . ?
C01O C01X 1.526(4) . ?
C01P H01P 0.9500 . ?
C01Q H01J 0.9900 . ?
C01Q H01L 0.9900 . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C021 1.365(5) . ?
C01U H01U 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C028 1.371(5) . ?
C01X H01M 0.9900 . ?
C01X H01O 0.9900 . ?
C01Y H01Y 0.9500 . ?
C01Y C027 1.368(6) . ?
C01Z C024 1.381(6) . ?
C01Z C025 1.360(6) . ?
C020 H020 0.9500 . ?
C020 C023 1.385(5) . ?
C021 H021 0.9500 . ?
C021 C022 1.386(6) . ?
C022 H022 0.9500 . ?
C022 C023 1.384(6) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C024 C02K 1.388(5) . ?
C025 H025 0.9500 . ?
C025 C02D 1.382(5) . ?
C026 H026 1.0000 . ?
C026 C02I 1.401(8) . ?
C026 C02J 1.373(7) . ?
C027 H027 0.9500 . ?
C027 C028 1.385(7) . ?
C028 H028 0.9500 . ?
C029 C02G 1.477(7) . ?
C029 C02H 1.473(6) . ?
C029 C02N 1.350(7) . ?
C02A H02A 0.9500 . ?
C02A C02D 1.397(8) . ?
C02A C02K 1.324(8) . ?
C02B H02B 0.9800 . ?
C02B H02C 0.9800 . ?
C02B H02E 0.9800 . ?
C02B C02N 1.3405(10) . ?
C02C H02F 0.9500 . ?
C02C C02F 1.466(8) . ?
C02C C02H 1.369(7) . ?
C02D H02D 0.9500 . ?
C02F H02G 0.9500 . ?
C02F C02G 1.386(7) . ?
C02G H02H 0.9500 . ?
C02H H02I 0.9500 . ?
C02I H02J 0.9500 . ?
C02I C02R 1.401(11) . ?
C02J H02L 0.9500 . ?
C02J C02Q 1.422(9) . ?
C02K H02K 0.9500 . ?
C02L H02O 0.9900 . ?
C02L H02P 0.9900 . ?
C02L C02O 1.472(9) . ?
C02N H02M 0.9900 . ?
C02N H02N 0.9900 . ?
C02O H02S 0.9900 . ?
C02O H02T 0.9900 . ?
C02Q H02Q 0.9500 . ?
C02Q C02R 1.358(11) . ?
C02R H02R 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
C026 Fe01 C029 108.41(19) . . ?
C026 Fe01 C02C 157.0(2) . . ?
C026 Fe01 C02F 160.8(2) . . ?
C026 Fe01 C02J 39.42(19) . . ?
C02C Fe01 C029 70.99(18) . . ?
C02F Fe01 C029 70.40(19) . . ?
C02F Fe01 C02C 41.9(2) . . ?
C02G Fe01 C026 126.8(2) . . ?
C02G Fe01 C029 42.33(19) . . ?
C02G Fe01 C02C 69.0(2) . . ?
C02G Fe01 C02F 39.8(2) . . ?
C02G Fe01 C02I 162.6(3) . . ?
C02G Fe01 C02J 110.5(2) . . ?
C02H Fe01 C026 125.4(2) . . ?
C02H Fe01 C029 42.28(18) . . ?
C02H Fe01 C02C 39.26(19) . . ?
C02H Fe01 C02F 67.3(2) . . ?
C02H Fe01 C02G 68.0(2) . . ?
C02H Fe01 C02I 108.3(2) . . ?
C02H Fe01 C02J 161.2(2) . . ?
C02I Fe01 C026 40.4(2) . . ?
C02I Fe01 C029 123.3(3) . . ?
C02I Fe01 C02C 119.7(2) . . ?
C02I Fe01 C02F 156.2(3) . . ?
C02I Fe01 C02J 67.1(2) . . ?
C02J Fe01 C029 123.5(2) . . ?
C02J Fe01 C02C 159.3(2) . . ?
C02J Fe01 C02F 124.4(2) . . ?
C02Q Fe01 C026 67.5(2) . . ?
C02Q Fe01 C029 160.4(3) . . ?
C02Q Fe01 C02C 120.7(2) . . ?
C02Q Fe01 C02F 106.9(2) . . ?
C02Q Fe01 C02G 123.6(3) . . ?
C02Q Fe01 C02H 155.9(3) . . ?
C02Q Fe01 C02I 66.9(3) . . ?
C02Q Fe01 C02J 41.1(3) . . ?
C02Q Fe01 C02R 39.4(3) . . ?
C02R Fe01 C026 68.2(3) . . ?
C02R Fe01 C029 158.8(4) . . ?
C02R Fe01 C02C 103.7(2) . . ?
C02R Fe01 C02F 120.0(3) . . ?
C02R Fe01 C02G 156.2(4) . . ?
C02R Fe01 C02H 121.4(3) . . ?
C02R Fe01 C02I 40.6(3) . . ?
C02R Fe01 C02J 68.0(3) . . ?
O007 P002 C01J 102.06(12) . . ?
O009 P002 O007 105.48(11) . . ?
O009 P002 C01J 101.70(11) . . ?
O00C P002 O007 114.42(11) . . ?
O00C P002 O009 114.17(12) . . ?
O00C P002 C01J 117.31(14) . . ?
O00A P003 C01Z 99.89(13) . . ?
O00B P003 O00A 107.06(12) . . ?
O00B P003 C01Z 101.20(15) . . ?
O00F P003 O00A 113.34(14) . . ?
O00F P003 O00B 114.04(14) . . ?
O00F P003 C01Z 119.53(15) . . ?
O00D P004 C01D 101.50(13) . . ?
O00E P004 O00D 105.73(12) . . ?
O00E P004 C01D 101.17(13) . . ?
O00G P004 O00D 114.69(14) . . ?
O00G P004 O00E 114.83(14) . . ?
O00G P004 C01D 117.07(15) . . ?
C00L O007 P002 118.72(16) . . ?
C015 O009 P002 122.18(16) . . ?
C019 O00A P003 122.34(18) . . ?
C00V O00B P003 123.00(18) . . ?
C01H O00D P004 120.88(18) . . ?
C01C O00E P004 124.3(2) . . ?
C00J C00I H00I 120.4 . . ?
C00J C00I C00Y 119.3(3) . . ?
C00Y C00I H00I 120.4 . . ?
C00I C00J C00U 130.4(3) . . ?
C00I C00J C017 121.5(2) . . ?
C017 C00J C00U 108.1(3) . . ?
C010 C00K C00P 130.3(3) . . ?
C010 C00K C01I 120.9(3) . . ?
C01I C00K C00P 108.7(2) . . ?
C00S C00L O007 119.3(2) . . ?
C00X C00L O007 117.2(3) . . ?
C00X C00L C00S 123.5(2) . . ?
C00O C00M C012 130.6(3) . . ?
C00O C00M C01O 121.0(3) . . ?
C01O C00M C012 108.4(2) . . ?
C00U C00N C011 110.2(2) . . ?
C00X C00N C00U 119.8(3) . . ?
C00X C00N C011 129.9(3) . . ?
C00M C00O H00O 120.1 . . ?
C00M C00O C00T 119.8(3) . . ?
C00T C00O H00O 120.1 . . ?
C00Q C00P C00K 130.0(3) . . ?
C01G C00P C00K 108.7(2) . . ?
C01G C00P C00Q 121.4(3) . . ?
C00P C00Q H00Q 120.3 . . ?
C00P C00Q C00R 119.5(3) . . ?
C00R C00Q H00Q 120.3 . . ?
C00Q C00R C01Q 119.9(3) . . ?
C01H C00R C00Q 117.8(3) . . ?
C01H C00R C01Q 122.2(3) . . ?
C00L C00S C013 117.8(2) . . ?
C00L C00S C01L 121.9(2) . . ?
C013 C00S C01L 120.1(3) . . ?
C00O C00T C015 117.5(3) . . ?
C00O C00T C01L 121.4(3) . . ?
C015 C00T C01L 120.9(3) . . ?
C00N C00U C00J 108.7(2) . . ?
C013 C00U C00J 129.9(3) . . ?
C013 C00U C00N 121.4(2) . . ?
C014 C00V O00B 119.0(3) . . ?
C01K C00V O00B 118.0(2) . . ?
C01K C00V C014 123.0(3) . . ?
C00L C00X H00X 121.0 . . ?
C00N C00X C00L 118.0(3) . . ?
C00N C00X H00X 121.0 . . ?
C00I C00Y C01A 119.8(3) . . ?
C019 C00Y C00I 118.0(3) . . ?
C019 C00Y C01A 122.1(2) . . ?
C012 C00Z H00Z 120.3 . . ?
C012 C00Z C018 119.4(3) . . ?
C018 C00Z H00Z 120.3 . . ?
C00K C010 H010 119.8 . . ?
C014 C010 C00K 120.3(3) . . ?
C014 C010 H010 119.8 . . ?
C00N C011 H01A 111.3 . . ?
C00N C011 H01B 111.3 . . ?
H01A C011 H01B 109.2 . . ?
C017 C011 C00N 102.3(2) . . ?
C017 C011 H01A 111.3 . . ?
C017 C011 H01B 111.3 . . ?
C00Z C012 C00M 130.5(3) . . ?
C00Z C012 C01B 120.6(3) . . ?
C01B C012 C00M 108.7(3) . . ?
C00S C013 H013 120.3 . . ?
C00U C013 C00S 119.5(3) . . ?
C00U C013 H013 120.3 . . ?
C00V C014 C01A 122.0(3) . . ?
C010 C014 C00V 117.6(3) . . ?
C010 C014 C01A 120.3(2) . . ?
C00T C015 O009 119.0(2) . . ?
C01R C015 O009 117.3(3) . . ?
C01R C015 C00T 123.6(3) . . ?
C00J C017 C011 110.7(2) . . ?
C01P C017 C00J 119.7(3) . . ?
C01P C017 C011 129.5(3) . . ?
C00Z C018 C01Q 120.6(3) . . ?
C01C C018 C00Z 118.1(3) . . ?
C01C C018 C01Q 121.0(3) . . ?
C00Y C019 O00A 118.2(3) . . ?
C00Y C019 C01P 123.8(2) . . ?
C01P C019 O00A 118.0(3) . . ?
C00Y C01A H01C 109.7 . . ?
C00Y C01A H01D 109.7 . . ?
C014 C01A C00Y 109.9(2) . . ?
C014 C01A H01C 109.7 . . ?
C014 C01A H01D 109.7 . . ?
H01C C01A H01D 108.2 . . ?
C012 C01B C01U 120.5(3) . . ?
C012 C01B C01X 110.3(2) . . ?
C01U C01B C01X 129.2(3) . . ?
C018 C01C O00E 118.6(3) . . ?
C01U C01C O00E 116.2(3) . . ?
C01U C01C C018 125.2(3) . . ?
C01S C01D P004 121.8(2) . . ?
C020 C01D P004 118.6(3) . . ?
C020 C01D C01S 119.5(3) . . ?
H01E C01E H01F 109.2 . . ?
C01G C01E H01E 111.3 . . ?
C01G C01E H01F 111.3 . . ?
C01G C01E C01I 102.6(2) . . ?
C01I C01E H01E 111.3 . . ?
C01I C01E H01F 111.3 . . ?
C01J C01F H01G 120.1 . . ?
C01J C01F C01Y 119.8(3) . . ?
C01Y C01F H01G 120.1 . . ?
C00P C01G C01E 110.1(3) . . ?
C00P C01G C01N 120.1(3) . . ?
C01N C01G C01E 129.8(3) . . ?
C00R C01H O00D 118.9(3) . . ?
C01N C01H O00D 117.1(3) . . ?
C01N C01H C00R 123.9(3) . . ?
C00K C01I C01E 109.9(3) . . ?
C01K C01I C00K 120.2(3) . . ?
C01K C01I C01E 130.0(3) . . ?
C01F C01J P002 121.6(2) . . ?
C01F C01J C01W 120.0(3) . . ?
C01W C01J P002 118.3(2) . . ?
C00V C01K H01K 121.1 . . ?
C01I C01K C00V 117.9(3) . . ?
C01I C01K H01K 121.1 . . ?
C00S C01L C00T 111.5(2) . . ?
C00S C01L H01H 109.3 . . ?
C00S C01L H01I 109.3 . . ?
C00T C01L H01H 109.3 . . ?
C00T C01L H01I 109.3 . . ?
H01H C01L H01I 108.0 . . ?
C01G C01N H01N 121.3 . . ?
C01H C01N C01G 117.4(3) . . ?
C01H C01N H01N 121.3 . . ?
C00M C01O C01X 110.2(2) . . ?
C01R C01O C00M 120.2(3) . . ?
C01R C01O C01X 129.6(3) . . ?
C017 C01P H01P 121.1 . . ?
C019 C01P C017 117.8(3) . . ?
C019 C01P H01P 121.1 . . ?
C00R C01Q H01J 110.0 . . ?
C00R C01Q H01L 110.0 . . ?
C018 C01Q C00R 108.7(2) . . ?
C018 C01Q H01J 110.0 . . ?
C018 C01Q H01L 110.0 . . ?
H01J C01Q H01L 108.3 . . ?
C015 C01R C01O 117.9(3) . . ?
C015 C01R H01R 121.1 . . ?
C01O C01R H01R 121.1 . . ?
C01D C01S H01S 119.9 . . ?
C021 C01S C01D 120.2(3) . . ?
C021 C01S H01S 119.9 . . ?
C01B C01U H01U 121.9 . . ?
C01C C01U C01B 116.3(3) . . ?
C01C C01U H01U 121.9 . . ?
C01J C01W H01W 120.2 . . ?
C028 C01W C01J 119.6(4) . . ?
C028 C01W H01W 120.2 . . ?
C01B C01X C01O 102.4(2) . . ?
C01B C01X H01M 111.3 . . ?
C01B C01X H01O 111.3 . . ?
C01O C01X H01M 111.3 . . ?
C01O C01X H01O 111.3 . . ?
H01M C01X H01O 109.2 . . ?
C01F C01Y H01Y 120.0 . . ?
C027 C01Y C01F 120.0(4) . . ?
C027 C01Y H01Y 120.0 . . ?
C024 C01Z P003 121.4(3) . . ?
C025 C01Z P003 119.6(3) . . ?
C025 C01Z C024 119.0(3) . . ?
C01D C020 H020 119.7 . . ?
C01D C020 C023 120.6(3) . . ?
C023 C020 H020 119.7 . . ?
C01S C021 H021 119.9 . . ?
C01S C021 C022 120.2(3) . . ?
C022 C021 H021 119.9 . . ?
C021 C022 H022 119.8 . . ?
C023 C022 C021 120.5(3) . . ?
C023 C022 H022 119.8 . . ?
C020 C023 H023 120.5 . . ?
C022 C023 C020 119.1(4) . . ?
C022 C023 H023 120.5 . . ?
C01Z C024 H024 120.2 . . ?
C01Z C024 C02K 119.6(5) . . ?
C02K C024 H024 120.2 . . ?
C01Z C025 H025 119.3 . . ?
C01Z C025 C02D 121.3(4) . . ?
C02D C025 H025 119.3 . . ?
Fe01 C026 H026 125.9 . . ?
C02I C026 Fe01 69.6(3) . . ?
C02I C026 H026 125.9 . . ?
C02J C026 Fe01 70.5(3) . . ?
C02J C026 H026 125.9 . . ?
C02J C026 C02I 108.2(5) . . ?
C01Y C027 H027 119.7 . . ?
C01Y C027 C028 120.5(3) . . ?
C028 C027 H027 119.7 . . ?
C01W C028 C027 119.9(4) . . ?
C01W C028 H028 120.0 . . ?
C027 C028 H028 120.0 . . ?
C02G C029 Fe01 67.4(2) . . ?
C02H C029 Fe01 67.1(2) . . ?
C02H C029 C02G 100.1(4) . . ?
C02N C029 Fe01 124.8(4) . . ?
C02N C029 C02G 142.3(4) . . ?
C02N C029 C02H 117.6(4) . . ?
C02D C02A H02A 119.9 . . ?
C02K C02A H02A 119.9 . . ?
C02K C02A C02D 120.2(4) . . ?
H02B C02B H02C 109.5 . . ?
H02B C02B H02E 109.5 . . ?
H02C C02B H02E 109.5 . . ?
C02N C02B H02B 109.5 . . ?
C02N C02B H02C 109.5 . . ?
C02N C02B H02E 109.5 . . ?
Fe01 C02C H02F 126.6 . . ?
C02F C02C Fe01 68.7(3) . . ?
C02F C02C H02F 127.4 . . ?
C02H C02C Fe01 68.8(3) . . ?
C02H C02C H02F 127.4 . . ?
C02H C02C C02F 105.2(4) . . ?
C025 C02D C02A 118.6(5) . . ?
C025 C02D H02D 120.7 . . ?
C02A C02D H02D 120.7 . . ?
Fe01 C02F H02G 127.1 . . ?
C02C C02F Fe01 69.4(2) . . ?
C02C C02F H02G 125.9 . . ?
C02G C02F Fe01 69.2(2) . . ?
C02G C02F C02C 108.3(4) . . ?
C02G C02F H02G 125.9 . . ?
Fe01 C02G H02H 126.2 . . ?
C029 C02G Fe01 70.3(2) . . ?
C029 C02G H02H 124.1 . . ?
C02F C02G Fe01 71.0(3) . . ?
C02F C02G C029 111.7(5) . . ?
C02F C02G H02H 124.1 . . ?
Fe01 C02H H02I 126.5 . . ?
C029 C02H Fe01 70.6(3) . . ?
C029 C02H H02I 122.7 . . ?
C02C C02H Fe01 71.9(3) . . ?
C02C C02H C029 114.7(5) . . ?
C02C C02H H02I 122.7 . . ?
Fe01 C02I H02J 126.3 . . ?
C026 C02I Fe01 70.0(2) . . ?
C026 C02I H02J 125.9 . . ?
C02R C02I Fe01 69.3(3) . . ?
C02R C02I C026 108.1(5) . . ?
C02R C02I H02J 125.9 . . ?
Fe01 C02J H02L 126.6 . . ?
C026 C02J Fe01 70.1(3) . . ?
C026 C02J H02L 126.6 . . ?
C026 C02J C02Q 106.9(5) . . ?
C02Q C02J Fe01 68.4(3) . . ?
C02Q C02J H02L 126.6 . . ?
C024 C02K H02K 119.4 . . ?
C02A C02K C024 121.3(5) . . ?
C02A C02K H02K 119.4 . . ?
Cl00 C02L H02O 109.2 . . ?
Cl00 C02L H02P 109.2 . . ?
H02O C02L H02P 107.9 . . ?
C02O C02L Cl00 112.2(4) . . ?
C02O C02L H02O 109.2 . . ?
C02O C02L H02P 109.2 . . ?
C029 C02N H02M 107.0 . . ?
C029 C02N H02N 107.0 . . ?
C02B C02N C029 121.5(6) . . ?
C02B C02N H02M 107.0 . . ?
C02B C02N H02N 107.0 . . ?
H02M C02N H02N 106.7 . . ?
Cl1 C02O H02S 108.4 . . ?
Cl1 C02O H02T 108.4 . . ?
C02L C02O Cl1 115.5(4) . . ?
C02L C02O H02S 108.4 . . ?
C02L C02O H02T 108.4 . . ?
H02S C02O H02T 107.5 . . ?
Fe01 C02Q H02Q 125.2 . . ?
C02J C02Q Fe01 70.5(3) . . ?
C02J C02Q H02Q 125.4 . . ?
C02R C02Q Fe01 70.5(4) . . ?
C02R C02Q C02J 109.3(6) . . ?
C02R C02Q H02Q 125.4 . . ?
Fe01 C02R H02R 125.2 . . ?
C02I C02R Fe01 70.1(3) . . ?
C02I C02R H02R 126.3 . . ?
C02Q C02R Fe01 70.0(3) . . ?
C02Q C02R C02I 107.5(5) . . ?
C02Q C02R H02R 126.3 . . ?

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
Fe01 C026 C02I C02R 59.0(4) . . . . ?
Fe01 C026 C02J C02Q -58.7(3) . . . . ?
Fe01 C029 C02G C02F 59.0(3) . . . . ?
Fe01 C029 C02H C02C -58.4(3) . . . . ?
Fe01 C029 C02N C02B 93.5(6) . . . . ?
Fe01 C02C C02F C02G -58.4(3) . . . . ?
Fe01 C02C C02H C029 57.7(3) . . . . ?
Fe01 C02F C02G C029 -58.6(3) . . . . ?
Fe01 C02I C02R C02Q 60.4(4) . . . . ?
Fe01 C02J C02Q C02R -60.1(4) . . . . ?
Fe01 C02Q C02R C02I -60.4(4) . . . . ?
P002 O007 C00L C00S 83.5(3) . . . . ?
P002 O007 C00L C00X -97.8(3) . . . . ?
P002 O009 C015 C00T -84.2(3) . . . . ?
P002 O009 C015 C01R 99.1(3) . . . . ?
P002 C01J C01W C028 178.5(3) . . . . ?
P003 O00A C019 C00Y -84.4(3) . . . . ?
P003 O00A C019 C01P 98.0(3) . . . . ?
P003 O00B C00V C014 81.8(3) . . . . ?
P003 O00B C00V C01K -100.6(3) . . . . ?
P003 C01Z C024 C02K -178.6(4) . . . . ?
P003 C01Z C025 C02D 178.2(4) . . . . ?
P004 O00D C01H C00R -85.6(3) . . . . ?
P004 O00D C01H C01N 98.1(3) . . . . ?
P004 O00E C01C C018 87.0(3) . . . . ?
P004 O00E C01C C01U -94.6(3) . . . . ?
P004 C01D C01S C021 -178.2(3) . . . . ?
P004 C01D C020 C023 177.8(3) . . . . ?
Cl00 C02L C02O Cl1 61.1(6) . . . . ?
O007 P002 O009 C015 88.4(2) . . . . ?
O007 P002 C01J C01F 40.1(3) . . . . ?
O007 P002 C01J C01W -137.8(3) . . . . ?
O007 C00L C00S C013 179.7(2) . . . . ?
O007 C00L C00S C01L -3.9(4) . . . . ?
O007 C00L C00X C00N 179.4(2) . . . . ?
O009 P002 O007 C00L -87.7(2) . . . . ?
O009 P002 C01J C01F -68.7(3) . . . . ?
O009 P002 C01J C01W 113.3(3) . . . . ?
O009 C015 C01R C01O 178.2(2) . . . . ?
O00A P003 O00B C00V -82.4(2) . . . . ?
O00A P003 C01Z C024 -134.3(3) . . . . ?
O00A P003 C01Z C025 46.4(4) . . . . ?
O00A C019 C01P C017 178.7(3) . . . . ?
O00B P003 O00A C019 83.9(2) . . . . ?
O00B P003 C01Z C024 -24.5(3) . . . . ?
O00B P003 C01Z C025 156.1(3) . . . . ?
O00B C00V C014 C010 177.7(2) . . . . ?
O00B C00V C014 C01A -4.9(4) . . . . ?
O00B C00V C01K C01I -177.9(3) . . . . ?
O00C P002 O007 C00L 38.6(2) . . . . ?
O00C P002 O009 C015 -38.0(3) . . . . ?
O00C P002 C01J C01F 166.0(2) . . . . ?
O00C P002 C01J C01W -12.0(3) . . . . ?
O00D P004 O00E C01C -83.0(3) . . . . ?
O00D P004 C01D C01S -35.6(3) . . . . ?
O00D P004 C01D C020 147.4(3) . . . . ?
O00D C01H C01N C01G 177.7(2) . . . . ?
O00E P004 O00D C01H 81.6(2) . . . . ?
O00E P004 C01D C01S 73.2(3) . . . . ?
O00E P004 C01D C020 -103.8(3) . . . . ?
O00E C01C C01U C01B -177.1(3) . . . . ?
O00F P003 O00A C019 -42.7(3) . . . . ?
O00F P003 O00B C00V 43.8(3) . . . . ?
O00F P003 C01Z C024 101.6(4) . . . . ?
O00F P003 C01Z C025 -77.8(4) . . . . ?
O00G P004 O00D C01H -46.0(3) . . . . ?
O00G P004 O00E C01C 44.4(3) . . . . ?
O00G P004 C01D C01S -161.2(3) . . . . ?
O00G P004 C01D C020 21.8(3) . . . . ?
C00I C00J C00U C00N 178.0(3) . . . . ?
C00I C00J C00U C013 0.0(5) . . . . ?
C00I C00J C017 C011 -178.7(3) . . . . ?
C00I C00J C017 C01P 0.0(4) . . . . ?
C00I C00Y C019 O00A -177.5(2) . . . . ?
C00I C00Y C019 C01P 0.0(4) . . . . ?
C00I C00Y C01A C014 -89.2(3) . . . . ?
C00J C00I C00Y C019 -1.2(4) . . . . ?
C00J C00I C00Y C01A 175.3(2) . . . . ?
C00J C00U C013 C00S 175.7(3) . . . . ?
C00J C017 C01P C019 -1.2(4) . . . . ?
C00K C00P C00Q C00R -179.9(3) . . . . ?
C00K C00P C01G C01E -0.5(3) . . . . ?
C00K C00P C01G C01N -179.9(3) . . . . ?
C00K C010 C014 C00V 0.2(4) . . . . ?
C00K C010 C014 C01A -177.2(3) . . . . ?
C00K C01I C01K C00V 0.2(4) . . . . ?
C00L C00S C013 C00U 0.9(4) . . . . ?
C00L C00S C01L C00T -88.9(3) . . . . ?
C00M C00O C00T C015 -0.2(4) . . . . ?
C00M C00O C00T C01L 175.3(2) . . . . ?
C00M C012 C01B C01U -176.4(3) . . . . ?
C00M C012 C01B C01X 1.4(3) . . . . ?
C00M C01O C01R C015 -0.9(4) . . . . ?
C00M C01O C01X C01B 1.6(3) . . . . ?
C00N C00U C013 C00S -2.0(4) . . . . ?
C00N C011 C017 C00J 0.8(3) . . . . ?
C00N C011 C017 C01P -177.7(3) . . . . ?
C00O C00M C012 C00Z 1.3(5) . . . . ?
C00O C00M C012 C01B 177.4(3) . . . . ?
C00O C00M C01O C01R -0.5(4) . . . . ?
C00O C00M C01O C01X -178.8(3) . . . . ?
C00O C00T C015 O009 -177.6(2) . . . . ?
C00O C00T C015 C01R -1.2(4) . . . . ?
C00O C00T C01L C00S -91.1(3) . . . . ?
C00P C00K C010 C014 179.4(3) . . . . ?
C00P C00K C01I C01E 0.2(3) . . . . ?
C00P C00K C01I C01K -179.7(3) . . . . ?
C00P C00Q C00R C01H 0.3(4) . . . . ?
C00P C00Q C00R C01Q 175.9(3) . . . . ?
C00P C01G C01N C01H -0.8(4) . . . . ?
C00Q C00P C01G C01E 179.2(3) . . . . ?
C00Q C00P C01G C01N -0.2(4) . . . . ?
C00Q C00R C01H O00D -177.4(2) . . . . ?
C00Q C00R C01H C01N -1.3(4) . . . . ?
C00Q C00R C01Q C018 -87.7(3) . . . . ?
C00R C01H C01N C01G 1.5(4) . . . . ?
C00S C00L C00X C00N -1.9(4) . . . . ?
C00T C015 C01R C01O 1.7(4) . . . . ?
C00U C00J C017 C011 -0.6(3) . . . . ?
C00U C00J C017 C01P 178.2(3) . . . . ?
C00U C00N C00X C00L 0.8(4) . . . . ?
C00U C00N C011 C017 -0.8(3) . . . . ?
C00V C014 C01A C00Y -87.4(3) . . . . ?
C00X C00L C00S C013 1.1(4) . . . . ?
C00X C00L C00S C01L 177.4(3) . . . . ?
C00X C00N C00U C00J -177.0(3) . . . . ?
C00X C00N C00U C013 1.2(4) . . . . ?
C00X C00N C011 C017 176.4(3) . . . . ?
C00Y C00I C00J C00U -176.5(3) . . . . ?
C00Y C00I C00J C017 1.2(4) . . . . ?
C00Y C019 C01P C017 1.2(5) . . . . ?
C00Z C012 C01B C01U 0.1(5) . . . . ?
C00Z C012 C01B C01X 177.9(3) . . . . ?
C00Z C018 C01C O00E 176.9(3) . . . . ?
C00Z C018 C01C C01U -1.2(5) . . . . ?
C00Z C018 C01Q C00R 90.0(3) . . . . ?
C010 C00K C00P C00Q 0.6(5) . . . . ?
C010 C00K C00P C01G -179.7(3) . . . . ?
C010 C00K C01I C01E -179.9(3) . . . . ?
C010 C00K C01I C01K 0.2(4) . . . . ?
C010 C014 C01A C00Y 89.9(3) . . . . ?
C011 C00N C00U C00J 0.5(3) . . . . ?
C011 C00N C00U C013 178.7(3) . . . . ?
C011 C00N C00X C00L -176.2(3) . . . . ?
C011 C017 C01P C019 177.3(3) . . . . ?
C012 C00M C00O C00T -176.4(3) . . . . ?
C012 C00M C01O C01R 177.5(3) . . . . ?
C012 C00M C01O C01X -0.8(3) . . . . ?
C012 C00Z C018 C01C 0.8(4) . . . . ?
C012 C00Z C018 C01Q -173.5(3) . . . . ?
C012 C01B C01U C01C -0.5(5) . . . . ?
C012 C01B C01X C01O -1.8(3) . . . . ?
C013 C00S C01L C00T 87.4(3) . . . . ?
C014 C00V C01K C01I -0.4(4) . . . . ?
C015 C00T C01L C00S 84.3(3) . . . . ?
C017 C00J C00U C00N 0.0(3) . . . . ?
C017 C00J C00U C013 -177.9(3) . . . . ?
C018 C00Z C012 C00M 175.4(3) . . . . ?
C018 C00Z C012 C01B -0.3(4) . . . . ?
C018 C01C C01U C01B 1.1(5) . . . . ?
C019 C00Y C01A C014 87.1(3) . . . . ?
C01A C00Y C019 O00A 6.0(4) . . . . ?
C01A C00Y C019 C01P -176.4(3) . . . . ?
C01C C018 C01Q C00R -84.1(3) . . . . ?
C01D P004 O00D C01H -173.2(2) . . . . ?
C01D P004 O00E C01C 171.5(2) . . . . ?
C01D C01S C021 C022 0.8(6) . . . . ?
C01D C020 C023 C022 0.1(7) . . . . ?
C01E C01G C01N C01H 180.0(3) . . . . ?
C01E C01I C01K C00V -179.6(3) . . . . ?
C01F C01J C01W C028 0.5(5) . . . . ?
C01F C01Y C027 C028 -1.6(6) . . . . ?
C01G C00P C00Q C00R 0.4(4) . . . . ?
C01G C01E C01I C00K -0.4(3) . . . . ?
C01G C01E C01I C01K 179.4(3) . . . . ?
C01H C00R C01Q C018 87.7(3) . . . . ?
C01I C00K C00P C00Q -179.5(3) . . . . ?
C01I C00K C00P C01G 0.2(3) . . . . ?
C01I C00K C010 C014 -0.5(4) . . . . ?
C01I C01E C01G C00P 0.6(3) . . . . ?
C01I C01E C01G C01N 179.9(3) . . . . ?
C01J P002 O007 C00L 166.4(2) . . . . ?
C01J P002 O009 C015 -165.4(2) . . . . ?
C01J C01F C01Y C027 1.6(5) . . . . ?
C01J C01W C028 C027 -0.5(7) . . . . ?
C01K C00V C014 C010 0.2(4) . . . . ?
C01K C00V C014 C01A 177.6(3) . . . . ?
C01L C00S C013 C00U -175.5(2) . . . . ?
C01L C00T C015 O009 6.8(4) . . . . ?
C01L C00T C015 C01R -176.7(3) . . . . ?
C01O C00M C00O C00T 1.1(4) . . . . ?
C01O C00M C012 C00Z -176.4(3) . . . . ?
C01O C00M C012 C01B -0.3(3) . . . . ?
C01Q C00R C01H O00D 7.1(4) . . . . ?
C01Q C00R C01H C01N -176.8(3) . . . . ?
C01Q C018 C01C O00E -8.8(4) . . . . ?
C01Q C018 C01C C01U 173.0(3) . . . . ?
C01R C01O C01X C01B -176.5(3) . . . . ?
C01S C01D C020 C023 0.8(6) . . . . ?
C01S C021 C022 C023 0.0(7) . . . . ?
C01U C01B C01X C01O 175.7(3) . . . . ?
C01X C01B C01U C01C -177.8(3) . . . . ?
C01X C01O C01R C015 177.1(3) . . . . ?
C01Y C01F C01J P002 -179.0(3) . . . . ?
C01Y C01F C01J C01W -1.1(5) . . . . ?
C01Y C027 C028 C01W 1.0(7) . . . . ?
C01Z P003 O00A C019 -171.0(3) . . . . ?
C01Z P003 O00B C00V 173.5(2) . . . . ?
C01Z C024 C02K C02A 0.2(8) . . . . ?
C01Z C025 C02D C02A 0.4(8) . . . . ?
C020 C01D C01S C021 -1.2(5) . . . . ?
C021 C022 C023 C020 -0.5(7) . . . . ?
C024 C01Z C025 C02D -1.1(7) . . . . ?
C025 C01Z C024 C02K 0.8(7) . . . . ?
C026 C02I C02R Fe01 -59.5(4) . . . . ?
C026 C02I C02R C02Q 0.9(6) . . . . ?
C026 C02J C02Q Fe01 59.8(3) . . . . ?
C026 C02J C02Q C02R -0.3(6) . . . . ?
C02C C02F C02G Fe01 58.5(3) . . . . ?
C02C C02F C02G C029 0.0(5) . . . . ?
C02D C02A C02K C024 -0.9(8) . . . . ?
C02F C02C C02H Fe01 -59.4(3) . . . . ?
C02F C02C C02H C029 -1.8(5) . . . . ?
C02G C029 C02H Fe01 60.1(3) . . . . ?
C02G C029 C02H C02C 1.7(5) . . . . ?
C02G C029 C02N C02B -4.1(10) . . . . ?
C02H C029 C02G Fe01 -59.9(3) . . . . ?
C02H C029 C02G C02F -0.9(5) . . . . ?
C02H C029 C02N C02B 173.7(5) . . . . ?
C02H C02C C02F Fe01 59.5(3) . . . . ?
C02H C02C C02F C02G 1.1(5) . . . . ?
C02I C026 C02J Fe01 59.6(3) . . . . ?
C02I C026 C02J C02Q 0.9(5) . . . . ?
C02J C026 C02I Fe01 -60.1(3) . . . . ?
C02J C026 C02I C02R -1.1(6) . . . . ?
C02J C02Q C02R Fe01 60.1(4) . . . . ?
C02J C02Q C02R C02I -0.3(6) . . . . ?
C02K C02A C02D C025 0.6(8) . . . . ?
C02N C029 C02G Fe01 118.1(7) . . . . ?
C02N C029 C02G C02F 177.1(6) . . . . ?
C02N C029 C02H Fe01 -118.6(4) . . . . ?
C02N C029 C02H C02C -177.0(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.008 -0.008 999 17 ' '

_platon_squeeze_void_probe_radius 1.20
_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_G31_F[3]A1-[P(O)Ph]3_4-(Trifluoromethyl)phenylacetylene
_database_code_depnum_ccdc_archive 'CCDC 2330072'
loop_
_audit_author_name
_audit_author_address
'heng li'
;Nanjing university
China
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2024-04-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
G31_F[3]A1-[P(O)Ph]3_4-(Trifluoromethyl)phenylacetylene
_chemical_formula_moiety         '2(C60 H39 O9 P3), 4(C9 H5 F3), H2 O'
_chemical_formula_sum            'C156 H100 F12 O19 P6'
_chemical_formula_weight         2692.17
_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'
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'

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

_cell_length_a                   15.313(7)
_cell_length_b                   19.519(10)
_cell_length_c                   22.918(15)
_cell_angle_alpha                85.77(2)
_cell_angle_beta                 71.15(3)
_cell_angle_gamma                89.82(2)
_cell_volume                     6463(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      68.05
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0880 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.8870.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            111665
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.475
_diffrn_reflns_theta_min         2.270
_diffrn_ambient_temperature      193.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16784
_reflns_number_total             23377
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1769
_refine_ls_number_reflns         23377
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.046
_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)+(0.0822P)²+1.4377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1525
_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 O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C05D \\sim C054: within 2A with sigma of 0.009 and sigma for terminal atoms of
0.018 within 2A
F052 \\sim F4 \\sim F056 \\sim F3 \\sim F04T \\sim F7: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(F4) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F056)
\\sim Ueq, Uanis(F04T) \\sim Ueq, Uanis(F052) \\sim Ueq: with sigma of 0.04 and
sigma for terminal atoms of 0.08
3. Others
 Sof(F04T)=Sof(F052)=Sof(F056)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F7)=FVAR(1)
4.a Free rotating group:
 O1(H1A,H1B)
4.b Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B), C01A(H01C,H01D), C024(H02A,H02B), C031(H03A,H03B), C035(H03C,
 H03D), C036(H03E,H03F), C02E(H02F,H02G), C02J(H02I,H02J), C02K(H02K,H02L),
 C02M(H02M,H02O), C030(H03I,H03J), C03B(H03K,H03M)
4.c Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00Z(H00Z), C010(H010), C01E(H01E), C01L(H01L), C022(H022),
 C023(H023), C029(H029), C02A(H02C), C02C(H02D), C02H(H02H), C02N(H02N),
 C033(H033), C03A(H03G), C03D(H03H), C03L(H03L), C03Q(H03Q), C03R(H03R),
 C03T(H03T), C03U(H03U), C042(H042), C046(H046), C04B(H04B), C04D(H04D),
 C04O(H04O), C04S(H04S), C05A(H05A), C01F(H01F), C01U(H01U), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C02D(H02E), C02V(H02V), C02X(H02X),
 C02Z(H02Z), C034(H034), C037(H037), C03Y(H03Y), C041(H041), C044(H044),
 C04I(H04I), C04J(H04J), C04K(H04K), C04L(H04L), C04M(H04M), C04W(H04W),
 C04X(H04X), C050(H050), C051(H051), C058(H058), C059(H059), C05C(H05C),
 C03S(H03S), C048(H048), C04C(H04C), C04F(H04F), C03I(H03N), C03N(H03O),
 C03V(H03V), C03W(H03W), C03O(H03P), C03X(H03X), C040(H040), C04E(H04E),
 C04G(H04G), C04N(H04N), C04Q(H04Q), C04R(H04R)
4.d :
 C049(H049), C04V(H04V), C05B(H05B), C05D(H05D)
;
_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
P001 P 0.87081(4) -0.10307(3) 0.45947(3) 0.03154(14) Uani 1 1 d . . . . .
P002 P 0.32181(4) 0.28531(3) 0.67409(3) 0.03494(15) Uani 1 1 d . . . . .
P003 P 1.02044(4) 0.46739(3) 0.38360(3) 0.03475(15) Uani 1 1 d . . . . .
O007 O 0.76549(11) -0.10995(8) 0.46313(8) 0.0344(4) Uani 1 1 d . . . . .
O008 O 0.92182(11) -0.06511(8) 0.39318(8) 0.0340(4) Uani 1 1 d . . . . .
O009 O 0.30697(11) 0.21619(9) 0.64549(7) 0.0344(4) Uani 1 1 d . . . . .
O00A O 0.33409(11) 0.34634(9) 0.62209(8) 0.0367(4) Uani 1 1 d . . . . .
O00B O 1.05691(12) 0.41849(8) 0.32841(8) 0.0366(4) Uani 1 1 d . . . . .
O00G O 0.88574(13) -0.07111(9) 0.51120(8) 0.0425(4) Uani 1 1 d . . . . .
O00I O 0.93660(12) 0.50761(8) 0.37008(8) 0.0388(4) Uani 1 1 d . . . . .
O00J O 0.99794(13) 0.43192(9) 0.44504(8) 0.0435(4) Uani 1 1 d . . . . .
O00N O 0.39662(14) 0.28151(12) 0.70043(9) 0.0523(5) Uani 1 1 d . . . . .
C00T C 0.93560(16) 0.14524(11) 0.34973(10) 0.0296(5) Uani 1 1 d . . . . .
C00U C 0.86072(16) 0.10766(12) 0.34640(10) 0.0293(5) Uani 1 1 d . . . . .
H00U H 0.8140 0.1299 0.3336 0.035 Uiso 1 1 calc R U . . .
C00V C 0.58448(16) 0.05075(11) 0.50907(11) 0.0291(5) Uani 1 1 d . . . . .
C00W C 0.41858(15) 0.19936(12) 0.54694(10) 0.0283(5) Uani 1 1 d . . . . .
C00Z C 1.00110(17) 0.04252(12) 0.38268(11) 0.0343(5) Uani 1 1 d . . . . .
H00Z H 1.0484 0.0199 0.3946 0.041 Uiso 1 1 calc R U . . .
C010 C 0.90703(17) 0.27341(12) 0.32364(10) 0.0299(5) Uani 1 1 d . . . . .
H010 H 0.8519 0.2645 0.3147 0.036 Uiso 1 1 calc R U . . .
C011 C 0.51530(16) 0.10100(12) 0.53697(10) 0.0292(5) Uani 1 1 d . . . . .
C012 C 0.95552(16) 0.21942(11) 0.33990(10) 0.0291(5) Uani 1 1 d . . . . .
C013 C 0.38004(16) 0.17805(12) 0.60944(11) 0.0307(5) Uani 1 1 d . . . . .
C014 C 0.92565(17) 0.00676(11) 0.37979(11) 0.0318(5) Uani 1 1 d . . . . .
C015 C 0.47394(17) 0.08004(12) 0.59986(11) 0.0312(5) Uani 1 1 d . . . . .
C017 C 0.76914(16) -0.00432(12) 0.36673(11) 0.0314(5) Uani 1 1 d . . . . .
H01A H 0.7859 -0.0520 0.3562 0.038 Uiso 1 1 calc R U . . .
H01B H 0.7394 0.0163 0.3374 0.038 Uiso 1 1 calc R U . . .
C018 C 0.93902(16) 0.34117(12) 0.32032(10) 0.0306(5) Uani 1 1 d . . . . .
C01A C 0.88481(17) 0.40102(12) 0.30500(11) 0.0330(5) Uani 1 1 d . . . . .
H01C H 0.8489 0.3859 0.2791 0.040 Uiso 1 1 calc R U . . .
H01D H 0.9282 0.4382 0.2809 0.040 Uiso 1 1 calc R U . . .
C01B C 0.44519(16) 0.32539(12) 0.52382(10) 0.0304(5) Uani 1 1 d . . . . .
C01C C 0.70344(16) -0.00470(12) 0.43204(11) 0.0302(5) Uani 1 1 d . . . . .
C01E C 0.73047(17) 0.40056(12) 0.38970(11) 0.0322(5) Uani 1 1 d . . . . .
H01E H 0.7094 0.3659 0.3701 0.039 Uiso 1 1 calc R U . . .
C01G C 0.55332(17) 0.43582(13) 0.53650(11) 0.0346(5) Uani 1 1 d . . . . .
C01H C 0.58590(16) -0.00097(12) 0.55437(11) 0.0313(5) Uani 1 1 d . . . . .
C01J C 1.03808(16) 0.23136(12) 0.35236(11) 0.0321(5) Uani 1 1 d . . . . .
C01K C 0.70456(16) -0.05458(11) 0.47868(11) 0.0312(5) Uani 1 1 d . . . . .
C01L C 0.64208(16) 0.04901(12) 0.44871(11) 0.0296(5) Uani 1 1 d . . . . .
H01L H 0.6399 0.0844 0.4185 0.036 Uiso 1 1 calc R U . . .
C01M C 0.58139(16) 0.39751(12) 0.48412(11) 0.0320(5) Uani 1 1 d . . . . .
C01N C 0.41933(17) 0.36341(13) 0.57578(11) 0.0340(5) Uani 1 1 d . . . . .
C01O C 0.81933(17) 0.42874(12) 0.36321(11) 0.0320(5) Uani 1 1 d . . . . .
C01R C 0.85453(16) 0.03697(11) 0.36205(10) 0.0292(5) Uani 1 1 d . . . . .
C022 C 0.48811(16) 0.15969(12) 0.51095(10) 0.0291(5) Uani 1 1 d . . . . .
H022 H 0.5169 0.1731 0.4683 0.035 Uiso 1 1 calc R U . . .
C023 C 0.47074(18) 0.41834(13) 0.58287(12) 0.0371(6) Uani 1 1 d . . . . .
H023 H 0.4501 0.4435 0.6186 0.045 Uiso 1 1 calc R U . . .
C024 C 0.38916(16) 0.26410(12) 0.51872(11) 0.0312(5) Uani 1 1 d . . . . .
H02A H 0.3974 0.2588 0.4746 0.037 Uiso 1 1 calc R U . . .
H02B H 0.3229 0.2716 0.5402 0.037 Uiso 1 1 calc R U . . .
C028 C 0.90952(16) -0.18848(12) 0.44761(11) 0.0328(5) Uani 1 1 d . . . . .
C029 C 0.40570(17) 0.11940(13) 0.63666(11) 0.0332(5) Uani 1 1 d . . . . .
H029 H 0.3773 0.1064 0.6794 0.040 Uiso 1 1 calc R U . . .
C02A C 1.07023(17) 0.29766(12) 0.34987(11) 0.0339(5) Uani 1 1 d . . . . .
H02C H 1.1252 0.3067 0.3590 0.041 Uiso 1 1 calc R U . . .
C02C C 0.52825(16) 0.34351(12) 0.47792(11) 0.0313(5) Uani 1 1 d . . . . .
H02D H 0.5484 0.3185 0.4421 0.038 Uiso 1 1 calc R U . . .
C02G C 0.67276(17) 0.42328(12) 0.44474(11) 0.0320(5) Uani 1 1 d . . . . .
C02H C 0.78839(18) 0.50497(13) 0.44747(12) 0.0369(6) Uani 1 1 d . . . . .
H02H H 0.8084 0.5412 0.4659 0.044 Uiso 1 1 calc R U . . .
C02I C 1.02023(17) 0.35086(12) 0.33366(11) 0.0327(5) Uani 1 1 d . . . . .
C02N C 0.64719(16) -0.05392(12) 0.53880(11) 0.0326(5) Uani 1 1 d . . . . .
H02N H 0.6496 -0.0892 0.5690 0.039 Uiso 1 1 calc R U . . .
C02O C 1.00580(16) 0.11301(12) 0.36750(11) 0.0316(5) Uani 1 1 d . . . . .
C02P C 0.70059(17) 0.47608(12) 0.47300(12) 0.0348(5) Uani 1 1 d . . . . .
C02Y C 0.84625(17) 0.47924(12) 0.39403(11) 0.0337(5) Uani 1 1 d . . . . .
C031 C 0.62514(18) 0.49009(13) 0.53238(12) 0.0386(6) Uani 1 1 d . . . . .
H03A H 0.6477 0.4848 0.5683 0.046 Uiso 1 1 calc R U . . .
H03B H 0.6007 0.5368 0.5298 0.046 Uiso 1 1 calc R U . . .
C033 C 0.87579(19) -0.23037(13) 0.41275(13) 0.0411(6) Uani 1 1 d . . . . .
H033 H 0.8314 -0.2135 0.3946 0.049 Uiso 1 1 calc R U . . .
C035 C 0.51473(17) 0.01312(12) 0.61541(11) 0.0341(5) Uani 1 1 d . . . . .
H03C H 0.5439 0.0182 0.6477 0.041 Uiso 1 1 calc R U . . .
H03D H 0.4671 -0.0241 0.6297 0.041 Uiso 1 1 calc R U . . .
C036 C 1.07892(17) 0.16460(12) 0.36743(12) 0.0354(5) Uani 1 1 d . . . . .
H03E H 1.1386 0.1563 0.3355 0.042 Uiso 1 1 calc R U . . .
H03F H 1.0879 0.1637 0.4084 0.042 Uiso 1 1 calc R U . . .
C039 C 1.10733(17) 0.53254(12) 0.36454(12) 0.0382(6) Uani 1 1 d . . . . .
C03A C 1.1417(2) 0.55052(14) 0.41044(15) 0.0477(7) Uani 1 1 d . . . . .
H03G H 1.1205 0.5267 0.4503 0.057 Uiso 1 1 calc R U . . .
C03D C 0.97586(19) -0.21279(14) 0.47256(12) 0.0415(6) Uani 1 1 d . . . . .
H03H H 1.0004 -0.1839 0.4953 0.050 Uiso 1 1 calc R U . . .
C03E C 0.20775(19) 0.29857(15) 0.72301(12) 0.0424(6) Uani 1 1 d . . . . .
C03L C 1.1368(2) 0.56705(15) 0.30631(14) 0.0538(8) Uani 1 1 d . . . . .
H03L H 1.1127 0.5549 0.2751 0.065 Uiso 1 1 calc R U . . .
C03Q C 0.1682(2) 0.36230(17) 0.72492(14) 0.0541(8) Uani 1 1 d . . . . .
H03Q H 0.2025 0.4003 0.6997 0.065 Uiso 1 1 calc R U . . .
C03R C 1.0065(2) -0.27974(16) 0.46418(15) 0.0524(8) Uani 1 1 d . . . . .
H03R H 1.0514 -0.2970 0.4817 0.063 Uiso 1 1 calc R U . . .
C03T C 0.9071(2) -0.29621(15) 0.40473(15) 0.0517(7) Uani 1 1 d . . . . .
H03T H 0.8840 -0.3250 0.3812 0.062 Uiso 1 1 calc R U . . .
C03U C 0.9715(2) -0.32047(15) 0.43060(15) 0.0549(8) Uani 1 1 d . . . . .
H03U H 0.9921 -0.3662 0.4251 0.066 Uiso 1 1 calc R U . . .
C042 C 1.2073(2) 0.60333(16) 0.39819(18) 0.0562(8) Uani 1 1 d . . . . .
H042 H 1.2311 0.6160 0.4294 0.067 Uiso 1 1 calc R U . . .
C046 C 1.2370(2) 0.63683(17) 0.3404(2) 0.0659(10) Uani 1 1 d . . . . .
H046 H 1.2823 0.6726 0.3317 0.079 Uiso 1 1 calc R U . . .
C04B C 1.2025(3) 0.61982(18) 0.29439(18) 0.0703(11) Uani 1 1 d . . . . .
H04B H 1.2236 0.6441 0.2548 0.084 Uiso 1 1 calc R U . . .
C04D C 0.0796(3) 0.3712(2) 0.76303(17) 0.0711(11) Uani 1 1 d . . . . .
H04D H 0.0533 0.4155 0.7647 0.085 Uiso 1 1 calc R U . . .
C04O C 0.0296(3) 0.3170(2) 0.7982(2) 0.0887(14) Uani 1 1 d . . . . .
H04O H -0.0321 0.3232 0.8238 0.106 Uiso 1 1 calc R U . . .
C04S C 0.1575(3) 0.2441(2) 0.75991(19) 0.0857(14) Uani 1 1 d . . . . .
H04S H 0.1843 0.2001 0.7602 0.103 Uiso 1 1 calc R U . . .
C05A C 0.0670(4) 0.2540(3) 0.7970(2) 0.109(2) Uani 1 1 d . . . . .
H05A H 0.0313 0.2162 0.8216 0.131 Uiso 1 1 calc R U . . .
P004 P 0.63943(5) 0.17398(3) -0.14521(3) 0.03692(15) Uani 1 1 d . . . . .
P005 P 0.13311(5) 0.58086(3) 0.04438(3) 0.03788(16) Uani 1 1 d . . . . .
P006 P -0.09224(5) 0.02883(3) 0.12163(3) 0.04119(16) Uani 1 1 d . . . . .
O00C O 0.62049(12) 0.11032(9) -0.09523(8) 0.0386(4) Uani 1 1 d . . . . .
O00D O 0.06606(12) 0.55127(9) 0.10998(8) 0.0386(4) Uani 1 1 d . . . . .
O00E O 0.23259(12) 0.58656(9) 0.05208(8) 0.0395(4) Uani 1 1 d . . . . .
O00F O 0.66424(12) 0.23729(9) -0.11279(8) 0.0392(4) Uani 1 1 d . . . . .
O00H O -0.00921(12) -0.01486(9) 0.13142(8) 0.0399(4) Uani 1 1 d . . . . .
O00K O -0.12403(13) 0.07658(9) 0.17773(9) 0.0435(4) Uani 1 1 d . . . . .
O00L O 0.56416(14) 0.18714(11) -0.17053(9) 0.0511(5) Uani 1 1 d . . . . .
O00M O 0.13000(14) 0.54126(11) -0.00640(9) 0.0512(5) Uani 1 1 d . . . . .
O00O O -0.06978(16) 0.06547(10) 0.06063(9) 0.0544(5) Uani 1 1 d . . . . .
C00X C 0.40256(16) 0.41819(12) 0.01867(11) 0.0317(5) Uani 1 1 d . . . . .
C00Y C 0.50653(17) 0.13312(12) 0.00228(11) 0.0338(5) Uani 1 1 d . . . . .
C016 C 0.02630(17) 0.34152(13) 0.15530(10) 0.0342(5) Uani 1 1 d . . . . .
C019 C 0.11647(18) 0.44443(13) 0.14701(10) 0.0348(5) Uani 1 1 d . . . . .
C01D C 0.11281(17) 0.05484(12) 0.14412(11) 0.0332(5) Uani 1 1 d . . . . .
C01F C 0.48518(17) 0.30170(12) 0.01987(11) 0.0323(5) Uani 1 1 d . . . . .
H01F H 0.4521 0.2885 0.0620 0.039 Uiso 1 1 calc R U . . .
C01P C 0.55075(17) 0.25793(12) -0.01480(11) 0.0328(5) Uani 1 1 d . . . . .
C01Q C 0.08274(18) 0.01093(12) 0.10916(11) 0.0351(5) Uani 1 1 d . . . . .
C01S C 0.46805(16) 0.36423(12) -0.00675(11) 0.0314(5) Uani 1 1 d . . . . .
C01T C 0.35997(17) 0.07284(12) 0.03312(10) 0.0329(5) Uani 1 1 d . . . . .
C01U C 0.41974(17) 0.11887(12) 0.04509(11) 0.0339(5) Uani 1 1 d . . . . .
H01U H 0.4012 0.1407 0.0827 0.041 Uiso 1 1 calc R U . . .
C01V C 0.26391(17) 0.05442(12) 0.06738(11) 0.0333(5) Uani 1 1 d . . . . .
C01W C 0.23130(18) 0.00934(12) 0.03373(11) 0.0355(5) Uani 1 1 d . . . . .
C01X C -0.00229(17) 0.26861(13) 0.16524(11) 0.0341(5) Uani 1 1 d . . . . .
C01Y C 0.33669(17) 0.42147(12) 0.07621(11) 0.0318(5) Uani 1 1 d . . . . .
H01Y H 0.3305 0.3852 0.1074 0.038 Uiso 1 1 calc R U . . .
C01Z C 0.10202(17) 0.37387(13) 0.16198(11) 0.0344(5) Uani 1 1 d . . . . .
H01Z H 0.1444 0.3481 0.1768 0.041 Uiso 1 1 calc R U . . .
C020 C 0.35744(17) 0.52835(12) -0.01614(12) 0.0353(5) Uani 1 1 d . . . . .
H020 H 0.3649 0.5654 -0.0467 0.042 Uiso 1 1 calc R U . . .
C021 C 0.58075(18) 0.34192(13) -0.10417(12) 0.0367(5) Uani 1 1 d . . . . .
H021 H 0.6138 0.3549 -0.1463 0.044 Uiso 1 1 calc R U . . .
C025 C 0.38662(18) 0.03855(12) -0.02133(11) 0.0357(6) Uani 1 1 d . . . . .
C026 C 0.05252(18) 0.47934(12) 0.12533(11) 0.0362(6) Uani 1 1 d . . . . .
C027 C 0.27937(17) 0.47785(12) 0.08847(11) 0.0334(5) Uani 1 1 d . . . . .
C02B C 0.59572(17) 0.27976(13) -0.07672(12) 0.0354(5) Uani 1 1 d . . . . .
C02D C 0.03984(17) 0.21115(12) 0.18283(10) 0.0336(5) Uani 1 1 d . . . . .
H02E H 0.0955 0.2162 0.1922 0.040 Uiso 1 1 calc R U . . .
C02E C 0.20293(18) 0.48006(13) 0.14941(11) 0.0360(5) Uani 1 1 d . . . . .
H02F H 0.1895 0.5285 0.1587 0.043 Uiso 1 1 calc R U . . .
H02G H 0.2228 0.4571 0.1828 0.043 Uiso 1 1 calc R U . . .
C02J C 0.48620(18) 0.45446(12) -0.08634(12) 0.0358(5) Uani 1 1 d . . . . .
H02I H 0.4606 0.4526 -0.1207 0.043 Uiso 1 1 calc R U . . .
H02J H 0.5380 0.4884 -0.0985 0.043 Uiso 1 1 calc R U . . .
C02K C 0.04767(18) 0.08242(13) 0.20222(11) 0.0353(5) Uani 1 1 d . . . . .
H02K H 0.0006 0.0466 0.2245 0.042 Uiso 1 1 calc R U . . .
H02L H 0.0828 0.0937 0.2298 0.042 Uiso 1 1 calc R U . . .
C02L C 0.53119(17) 0.09807(12) -0.05153(11) 0.0343(5) Uani 1 1 d . . . . .
C02M C 0.56827(17) 0.18836(12) 0.01246(11) 0.0350(5) Uani 1 1 d . . . . .
H02M H 0.5568 0.1903 0.0574 0.042 Uiso 1 1 calc R U . . .
H02O H 0.6337 0.1766 -0.0069 0.042 Uiso 1 1 calc R U . . .
C02Q C 0.41304(16) 0.47156(12) -0.02767(11) 0.0322(5) Uani 1 1 d . . . . .
C02R C -0.08499(18) 0.26242(14) 0.15177(12) 0.0384(6) Uani 1 1 d . . . . .
C02S C -0.03792(17) 0.37892(13) 0.13464(11) 0.0367(6) Uani 1 1 d . . . . .
C02T C 0.51636(17) 0.38485(12) -0.06868(11) 0.0334(5) Uani 1 1 d . . . . .
C02V C 0.47418(19) 0.05082(12) -0.06405(11) 0.0374(6) Uani 1 1 d . . . . .
H02V H 0.4941 0.0273 -0.1008 0.045 Uiso 1 1 calc R U . . .
C02W C -0.08159(18) 0.14180(13) 0.17281(12) 0.0388(6) Uani 1 1 d . . . . .
C02X C 0.14001(19) -0.01253(13) 0.05416(12) 0.0379(6) Uani 1 1 d . . . . .
H02X H 0.1171 -0.0426 0.0314 0.045 Uiso 1 1 calc R U . . .
C02Z C 0.20502(18) 0.07619(12) 0.12273(11) 0.0331(5) Uani 1 1 d . . . . .
H02Z H 0.2279 0.1057 0.1459 0.040 Uiso 1 1 calc R U . . .
C030 C -0.11481(19) 0.33187(14) 0.13261(14) 0.0434(6) Uani 1 1 d . . . . .
H03I H -0.1749 0.3443 0.1619 0.052 Uiso 1 1 calc R U . . .
H03J H -0.1195 0.3330 0.0905 0.052 Uiso 1 1 calc R U . . .
C032 C 0.00023(18) 0.14604(13) 0.18673(10) 0.0345(5) Uani 1 1 d . . . . .
C034 C -0.02420(18) 0.44871(13) 0.11852(12) 0.0392(6) Uani 1 1 d . . . . .
H034 H -0.0661 0.4745 0.1033 0.047 Uiso 1 1 calc R U . . .
C037 C -0.12527(18) 0.19833(14) 0.15544(12) 0.0412(6) Uani 1 1 d . . . . .
H037 H -0.1811 0.1931 0.1464 0.049 Uiso 1 1 calc R U . . .
C038 C 0.29086(17) 0.52946(12) 0.04107(12) 0.0342(5) Uani 1 1 d . . . . .
C03B C 0.30840(19) -0.00655(13) -0.02382(12) 0.0401(6) Uani 1 1 d . . . . .
H03K H 0.3243 -0.0557 -0.0225 0.048 Uiso 1 1 calc R U . . .
H03M H 0.2917 0.0056 -0.0615 0.048 Uiso 1 1 calc R U . . .
C03C C 0.74958(19) 0.15803(13) -0.19759(12) 0.0403(6) Uani 1 1 d . . . . .
C03G C 0.1006(2) 0.66795(15) 0.04101(13) 0.0504(8) Uani 1 1 d . . . . .
C03P C -0.1849(2) -0.03257(15) 0.14182(16) 0.0509(7) Uani 1 1 d . . . . .
C03Y C -0.2711(2) -0.0196(2) 0.18246(15) 0.0601(8) Uani 1 1 d . . . . .
H03Y H -0.2800 0.0205 0.2046 0.072 Uiso 1 1 calc R U . . .
C041 C 0.7758(2) 0.19579(18) -0.25439(14) 0.0584(8) Uani 1 1 d . . . . .
H041 H 0.7335 0.2262 -0.2647 0.070 Uiso 1 1 calc R U . . .
C044 C 0.9223(3) 0.14523(18) -0.28208(16) 0.0718(12) Uani 1 1 d . . . . .
H044 H 0.9819 0.1405 -0.3112 0.086 Uiso 1 1 calc R U . . .
C04I C 0.8622(3) 0.1895(2) -0.29570(16) 0.0733(11) Uani 1 1 d . . . . .
H04I H 0.8802 0.2163 -0.3341 0.088 Uiso 1 1 calc R U . . .
C04J C -0.3450(3) -0.0649(2) 0.19112(17) 0.0702(11) Uani 1 1 d . . . . .
H04J H -0.4041 -0.0556 0.2190 0.084 Uiso 1 1 calc R U . . .
C04K C 0.0164(3) 0.6805(2) 0.03176(19) 0.0739(11) Uani 1 1 d . . . . .
H04K H -0.0228 0.6433 0.0306 0.089 Uiso 1 1 calc R U . . .
C04L C 0.8099(3) 0.1132(2) -0.18521(17) 0.0809(14) Uani 1 1 d . . . . .
H04L H 0.7919 0.0852 -0.1474 0.097 Uiso 1 1 calc R U . . .
C04M C 0.1560(3) 0.72140(17) 0.0430(2) 0.0879(15) Uani 1 1 d . . . . .
H04M H 0.2134 0.7132 0.0496 0.106 Uiso 1 1 calc R U . . .
C04W C 0.8976(3) 0.1075(2) -0.2268(2) 0.1015(19) Uani 1 1 d . . . . .
H04W H 0.9404 0.0774 -0.2168 0.122 Uiso 1 1 calc R U . . .
C04X C -0.3323(3) -0.1228(2) 0.1594(3) 0.0887(14) Uani 1 1 d . . . . .
H04X H -0.3827 -0.1539 0.1655 0.106 Uiso 1 1 calc R U . . .
C050 C -0.0098(3) 0.7480(3) 0.0243(2) 0.0971(17) Uani 1 1 d . . . . .
H050 H -0.0672 0.7571 0.0179 0.117 Uiso 1 1 calc R U . . .
C051 C -0.1726(3) -0.09101(19) 0.1091(3) 0.1008(18) Uani 1 1 d . . . . .
H051 H -0.1141 -0.1000 0.0804 0.121 Uiso 1 1 calc R U . . .
C058 C -0.2469(3) -0.1363(2) 0.1188(4) 0.123(2) Uani 1 1 d . . . . .
H058 H -0.2386 -0.1768 0.0972 0.147 Uiso 1 1 calc R U . . .
C059 C 0.0463(3) 0.8006(2) 0.0260(3) 0.120(2) Uani 1 1 d . . . . .
H059 H 0.0284 0.8467 0.0207 0.144 Uiso 1 1 calc R U . . .
C05C C 0.1277(3) 0.7879(2) 0.0353(4) 0.141(3) Uani 1 1 d . . . . .
H05C H 0.1664 0.8254 0.0365 0.169 Uiso 1 1 calc R U . . .
C049 C 0.2098(3) 0.36452(19) 0.43060(15) 0.0615(8) Uani 1 1 d . . . . .
H049 H 0.1525 0.3844 0.4513 0.074 Uiso 1 1 calc R U . . .
C03H C 0.2810(2) 0.33984(18) 0.40486(14) 0.0550(8) Uani 1 1 d . . . . .
C03J C 0.3673(2) 0.30911(17) 0.37273(13) 0.0497(7) Uani 1 1 d . . . . .
C03S C 0.3700(2) 0.23930(18) 0.36398(15) 0.0575(8) Uani 1 1 d . . . . .
H03S H 0.3148 0.2121 0.3786 0.069 Uiso 1 1 calc R U . . .
C045 C 0.5335(3) 0.2495(2) 0.31286(16) 0.0667(10) Uani 1 1 d . . . . .
C048 C 0.4478(2) 0.34893(19) 0.35075(14) 0.0558(8) Uani 1 1 d . . . . .
H048 H 0.4462 0.3967 0.3564 0.067 Uiso 1 1 calc R U . . .
C04C C 0.5305(3) 0.3189(2) 0.32062(16) 0.0651(9) Uani 1 1 d . . . . .
H04C H 0.5855 0.3462 0.3052 0.078 Uiso 1 1 calc R U . . .
C04F C 0.4528(3) 0.2093(2) 0.33402(16) 0.0677(10) Uani 1 1 d . . . . .
H04F H 0.4546 0.1616 0.3279 0.081 Uiso 1 1 calc R U . . .
F04T F 0.6293(7) 0.1528(6) 0.3012(6) 0.158(5) Uani 0.615(13) 1 d . U P A 2
F052 F 0.6332(7) 0.2117(8) 0.2194(4) 0.149(5) Uani 0.615(13) 1 d . U P A 2
C053 C 0.6211(4) 0.2167(4) 0.2801(3) 0.1029(18) Uani 1 1 d . . . . .
F056 F 0.6974(4) 0.2527(7) 0.2787(6) 0.153(5) Uani 0.615(13) 1 d . U P A 2
C04V C 0.4318(3) 0.5637(2) 0.25683(19) 0.0744(11) Uani 1 1 d . . . . .
H04V H 0.4417 0.6094 0.2653 0.089 Uiso 1 1 calc R U . . .
F00Q F 0.41590(19) 0.19545(12) 0.18401(12) 0.0869(7) Uani 1 1 d . . . . .
F00S F 0.30182(18) 0.23394(14) 0.15858(11) 0.0900(7) Uani 1 1 d . . . . .
F02F F 0.2839(2) 0.20130(14) 0.25261(11) 0.1166(12) Uani 1 1 d . . . . .
C03F C 0.3644(2) 0.30535(17) 0.21331(12) 0.0484(7) Uani 1 1 d . . . . .
C03I C 0.4526(2) 0.33267(16) 0.18839(12) 0.0473(7) Uani 1 1 d . . . . .
H03N H 0.5010 0.3058 0.1646 0.057 Uiso 1 1 calc R U . . .
C03K C 0.4004(2) 0.43890(16) 0.23391(13) 0.0491(7) Uani 1 1 d . . . . .
C03N C 0.3118(2) 0.41106(17) 0.25848(13) 0.0525(8) Uani 1 1 d . . . . .
H03O H 0.2634 0.4376 0.2828 0.063 Uiso 1 1 calc R U . . .
C03V C 0.2939(2) 0.34497(18) 0.24779(13) 0.0526(8) Uani 1 1 d . . . . .
H03V H 0.2329 0.3264 0.2642 0.063 Uiso 1 1 calc R U . . .
C03W C 0.4701(2) 0.39932(16) 0.19824(14) 0.0504(7) Uani 1 1 d . . . . .
H03W H 0.5307 0.4185 0.1804 0.060 Uiso 1 1 calc R U . . .
C047 C 0.3421(3) 0.23479(19) 0.20296(15) 0.0636(9) Uani 1 1 d . . . . .
C04A C 0.4195(3) 0.50671(18) 0.24627(15) 0.0603(9) Uani 1 1 d . . . . .
C05B C 0.7541(4) 0.7571(3) -0.0218(3) 0.1086(18) Uani 1 1 d . . . . .
H05B H 0.7661 0.7915 -0.0551 0.130 Uiso 1 1 calc R U . . .
F00R F 0.78207(17) 0.49447(13) 0.22355(11) 0.0855(7) Uani 1 1 d . . . . .
F01I F 0.6711(2) 0.44843(16) 0.20665(13) 0.1151(11) Uani 1 1 d . . . . .
F02U F 0.6475(2) 0.52494(19) 0.27123(11) 0.1261(12) Uani 1 1 d . . . . .
C03M C 0.7067(2) 0.56241(17) 0.16639(15) 0.0525(7) Uani 1 1 d . . . . .
C03O C 0.7589(2) 0.54989(17) 0.10664(14) 0.0522(7) Uani 1 1 d . . . . .
H03P H 0.7879 0.5069 0.0987 0.063 Uiso 1 1 calc R U . . .
C03X C 0.7691(2) 0.59904(17) 0.05892(15) 0.0555(8) Uani 1 1 d . . . . .
H03X H 0.8056 0.5900 0.0182 0.067 Uiso 1 1 calc R U . . .
C040 C 0.6630(3) 0.6249(2) 0.17729(18) 0.0672(10) Uani 1 1 d . . . . .
H040 H 0.6266 0.6339 0.2181 0.081 Uiso 1 1 calc R U . . .
C043 C 0.7264(2) 0.66227(17) 0.06956(18) 0.0615(9) Uani 1 1 d . . . . .
C04E C 0.6724(3) 0.67399(18) 0.1288(2) 0.0704(10) Uani 1 1 d . . . . .
H04E H 0.6412 0.7162 0.1365 0.084 Uiso 1 1 calc R U . . .
C04H C 0.7010(3) 0.5087(2) 0.21672(17) 0.0661(9) Uani 1 1 d . . . . .
C04U C 0.7393(3) 0.7144(2) 0.0194(2) 0.0791(11) Uani 1 1 d . . . . .
C05D C 0.7835(6) 0.2552(3) 0.4826(2) 0.141(3) Uani 1 1 d . U . . .
H05D H 0.8035 0.2920 0.4515 0.170 Uiso 1 1 calc R U . . .
F03Z F 0.7662(3) -0.0292(2) 0.7232(2) 0.1580(16) Uani 1 1 d . . . . .
C04G C 0.6623(3) 0.1111(2) 0.6724(2) 0.0784(11) Uani 1 1 d . . . . .
H04G H 0.6189 0.1173 0.7119 0.094 Uiso 1 1 calc R U . . .
C04N C 0.6780(3) 0.1631(2) 0.6248(2) 0.0802(12) Uani 1 1 d . . . . .
H04N H 0.6445 0.2044 0.6319 0.096 Uiso 1 1 calc R U . . .
C04P C 0.7410(3) 0.1554(2) 0.5680(2) 0.0806(12) Uani 1 1 d . . . . .
C04Q C 0.7902(3) 0.0918(3) 0.5576(2) 0.0861(14) Uani 1 1 d . . . . .
H04Q H 0.8347 0.0853 0.5186 0.103 Uiso 1 1 calc R U . . .
C04R C 0.7718(3) 0.0413(3) 0.6045(3) 0.0836(13) Uani 1 1 d . . . . .
H04R H 0.8025 -0.0012 0.5972 0.100 Uiso 1 1 calc R U . . .
F04Y F 0.6347(4) 0.0064(2) 0.7656(2) 0.193(2) Uani 1 1 d . . . . .
C04Z C 0.7106(3) 0.0500(2) 0.6617(2) 0.0813(12) Uani 1 1 d . . . . .
C054 C 0.7590(4) 0.2102(3) 0.5206(2) 0.0988(15) Uani 1 1 d . U . . .
F055 F 0.6588(5) -0.0631(2) 0.6972(3) 0.217(3) Uani 1 1 d . . . . .
C057 C 0.6952(4) -0.0077(3) 0.7100(3) 0.1015(16) Uani 1 1 d . . . . .
O1 O 0.55845(15) 0.27764(13) 0.72953(12) 0.0608(6) Uani 1 1 d G . . . .
H1A H 0.5093 0.2728 0.7190 0.091 Uiso 1 1 d G U . . .
H1B H 0.5517 0.2467 0.7601 0.091 Uiso 1 1 d G U . . .
F3 F 0.6650(10) 0.2092(12) 0.3272(10) 0.192(7) Uani 0.385(13) 1 d . U P A 1
F4 F 0.6672(12) 0.2517(9) 0.2353(12) 0.182(9) Uani 0.385(13) 1 d . U P A 1
F7 F 0.6158(13) 0.1582(11) 0.2636(11) 0.180(8) Uani 0.385(13) 1 d . U P A 1


_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
P001 O007 1.593(2) . ?
P001 O008 1.5930(19) . ?
P001 O00G 1.460(2) . ?
P001 C028 1.778(2) . ?
P002 O009 1.5906(19) . ?
P002 O00A 1.588(2) . ?
P002 O00N 1.457(2) . ?
P002 C03E 1.775(3) . ?
P003 O00B 1.5942(19) . ?
P003 O00I 1.605(2) . ?
P003 O00J 1.458(2) . ?
P003 C039 1.770(3) . ?
O007 C01K 1.415(3) . ?
O008 C014 1.411(3) . ?
O009 C013 1.406(3) . ?
O00A C01N 1.413(3) . ?
O00B C02I 1.418(3) . ?
O00I C02Y 1.411(3) . ?
C00T C00U 1.389(3) . ?
C00T C012 1.467(3) . ?
C00T C02O 1.399(3) . ?
C00U H00U 0.9500 . ?
C00U C01R 1.395(3) . ?
C00V C011 1.463(3) . ?
C00V C01H 1.399(3) . ?
C00V C01L 1.382(3) . ?
C00W C013 1.393(3) . ?
C00W C022 1.391(3) . ?
C00W C024 1.511(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.374(4) . ?
C00Z C02O 1.390(3) . ?
C010 H010 0.9500 . ?
C010 C012 1.384(3) . ?
C010 C018 1.400(3) . ?
C011 C015 1.404(3) . ?
C011 C022 1.377(3) . ?
C012 C01J 1.407(4) . ?
C013 C029 1.380(4) . ?
C014 C01R 1.395(3) . ?
C015 C029 1.384(3) . ?
C015 C035 1.514(3) . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C017 C01C 1.509(3) . ?
C017 C01R 1.508(3) . ?
C018 C01A 1.516(3) . ?
C018 C02I 1.390(4) . ?
C01A H01C 0.9900 . ?
C01A H01D 0.9900 . ?
C01A C01O 1.522(3) . ?
C01B C01N 1.396(3) . ?
C01B C024 1.508(4) . ?
C01B C02C 1.390(3) . ?
C01C C01K 1.396(3) . ?
C01C C01L 1.396(3) . ?
C01E H01E 0.9500 . ?
C01E C01O 1.394(4) . ?
C01E C02G 1.389(3) . ?
C01G C01M 1.408(3) . ?
C01G C023 1.388(4) . ?
C01G C031 1.505(4) . ?
C01H C02N 1.381(3) . ?
C01H C035 1.513(3) . ?
C01J C02A 1.377(3) . ?
C01J C036 1.509(3) . ?
C01K C02N 1.375(3) . ?
C01L H01L 0.9500 . ?
C01M C02C 1.377(4) . ?
C01M C02G 1.465(4) . ?
C01N C023 1.382(4) . ?
C01O C02Y 1.391(4) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 H02A 0.9900 . ?
C024 H02B 0.9900 . ?
C028 C033 1.392(4) . ?
C028 C03D 1.384(4) . ?
C029 H029 0.9500 . ?
C02A H02C 0.9500 . ?
C02A C02I 1.387(4) . ?
C02C H02D 0.9500 . ?
C02G C02P 1.394(4) . ?
C02H H02H 0.9500 . ?
C02H C02P 1.384(4) . ?
C02H C02Y 1.387(3) . ?
C02N H02N 0.9500 . ?
C02O C036 1.508(4) . ?
C02P C031 1.516(3) . ?
C031 H03A 0.9900 . ?
C031 H03B 0.9900 . ?
C033 H033 0.9500 . ?
C033 C03T 1.375(4) . ?
C035 H03C 0.9900 . ?
C035 H03D 0.9900 . ?
C036 H03E 0.9900 . ?
C036 H03F 0.9900 . ?
C039 C03A 1.386(4) . ?
C039 C03L 1.385(4) . ?
C03A H03G 0.9500 . ?
C03A C042 1.390(4) . ?
C03D H03H 0.9500 . ?
C03D C03R 1.393(4) . ?
C03E C03Q 1.379(4) . ?
C03E C04S 1.375(5) . ?
C03L H03L 0.9500 . ?
C03L C04B 1.391(5) . ?
C03Q H03Q 0.9500 . ?
C03Q C04D 1.375(4) . ?
C03R H03R 0.9500 . ?
C03R C03U 1.368(5) . ?
C03T H03T 0.9500 . ?
C03T C03U 1.372(5) . ?
C03U H03U 0.9500 . ?
C042 H042 0.9500 . ?
C042 C046 1.369(5) . ?
C046 H046 0.9500 . ?
C046 C04B 1.383(6) . ?
C04B H04B 0.9500 . ?
C04D H04D 0.9500 . ?
C04D C04O 1.356(6) . ?
C04O H04O 0.9500 . ?
C04O C05A 1.353(7) . ?
C04S H04S 0.9500 . ?
C04S C05A 1.393(6) . ?
C05A H05A 0.9500 . ?
P004 O00C 1.5867(19) . ?
P004 O00F 1.595(2) . ?
P004 O00L 1.463(2) . ?
P004 C03C 1.768(3) . ?
P005 O00D 1.589(2) . ?
P005 O00E 1.594(2) . ?
P005 O00M 1.457(2) . ?
P005 C03G 1.773(3) . ?
P006 O00H 1.595(2) . ?
P006 O00K 1.590(2) . ?
P006 O00O 1.459(2) . ?
P006 C03P 1.780(3) . ?
O00C C02L 1.418(3) . ?
O00D C026 1.421(3) . ?
O00E C038 1.411(3) . ?
O00F C02B 1.417(3) . ?
O00H C01Q 1.414(3) . ?
O00K C02W 1.411(3) . ?
C00X C01S 1.470(3) . ?
C00X C01Y 1.383(3) . ?
C00X C02Q 1.402(3) . ?
C00Y C01U 1.388(4) . ?
C00Y C02L 1.398(4) . ?
C00Y C02M 1.516(4) . ?
C016 C01X 1.470(4) . ?
C016 C01Z 1.378(4) . ?
C016 C02S 1.403(4) . ?
C019 C01Z 1.395(4) . ?
C019 C026 1.389(4) . ?
C019 C02E 1.516(4) . ?
C01D C01Q 1.389(4) . ?
C01D C02K 1.517(3) . ?
C01D C02Z 1.391(4) . ?
C01F H01F 0.9500 . ?
C01F C01P 1.396(3) . ?
C01F C01S 1.386(3) . ?
C01P C02B 1.397(4) . ?
C01P C02M 1.512(3) . ?
C01Q C02X 1.392(4) . ?
C01S C02T 1.401(3) . ?
C01T C01U 1.387(4) . ?
C01T C01V 1.458(4) . ?
C01T C025 1.402(3) . ?
C01U H01U 0.9500 . ?
C01V C01W 1.404(4) . ?
C01V C02Z 1.393(3) . ?
C01W C02X 1.381(4) . ?
C01W C03B 1.511(3) . ?
C01X C02D 1.390(3) . ?
C01X C02R 1.404(4) . ?
C01Y H01Y 0.9500 . ?
C01Y C027 1.393(3) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C02Q 1.384(3) . ?
C020 C038 1.378(4) . ?
C021 H021 0.9500 . ?
C021 C02B 1.378(4) . ?
C021 C02T 1.383(3) . ?
C025 C02V 1.390(4) . ?
C025 C03B 1.507(4) . ?
C026 C034 1.378(4) . ?
C027 C02E 1.508(3) . ?
C027 C038 1.394(4) . ?
C02D H02E 0.9500 . ?
C02D C032 1.394(4) . ?
C02E H02F 0.9900 . ?
C02E H02G 0.9900 . ?
C02J H02I 0.9900 . ?
C02J H02J 0.9900 . ?
C02J C02Q 1.505(3) . ?
C02J C02T 1.503(3) . ?
C02K H02K 0.9900 . ?
C02K H02L 0.9900 . ?
C02K C032 1.514(4) . ?
C02L C02V 1.379(4) . ?
C02M H02M 0.9900 . ?
C02M H02O 0.9900 . ?
C02R C030 1.509(4) . ?
C02R C037 1.381(4) . ?
C02S C030 1.510(4) . ?
C02S C034 1.383(4) . ?
C02V H02V 0.9500 . ?
C02W C032 1.393(4) . ?
C02W C037 1.388(4) . ?
C02X H02X 0.9500 . ?
C02Z H02Z 0.9500 . ?
C030 H03I 0.9900 . ?
C030 H03J 0.9900 . ?
C034 H034 0.9500 . ?
C037 H037 0.9500 . ?
C03B H03K 0.9900 . ?
C03B H03M 0.9900 . ?
C03C C041 1.386(4) . ?
C03C C04L 1.353(4) . ?
C03G C04K 1.392(5) . ?
C03G C04M 1.359(5) . ?
C03P C03Y 1.383(5) . ?
C03P C051 1.390(5) . ?
C03Y H03Y 0.9500 . ?
C03Y C04J 1.390(5) . ?
C041 H041 0.9500 . ?
C041 C04I 1.368(5) . ?
C044 H044 0.9500 . ?
C044 C04I 1.353(6) . ?
C044 C04W 1.357(5) . ?
C04I H04I 0.9500 . ?
C04J H04J 0.9500 . ?
C04J C04X 1.369(7) . ?
C04K H04K 0.9500 . ?
C04K C050 1.391(6) . ?
C04L H04L 0.9500 . ?
C04L C04W 1.382(5) . ?
C04M H04M 0.9500 . ?
C04M C05C 1.384(5) . ?
C04W H04W 0.9500 . ?
C04X H04X 0.9500 . ?
C04X C058 1.376(7) . ?
C050 H050 0.9500 . ?
C050 C059 1.353(8) . ?
C051 H051 0.9500 . ?
C051 C058 1.393(6) . ?
C058 H058 0.9500 . ?
C059 H059 0.9500 . ?
C059 C05C 1.349(8) . ?
C05C H05C 0.9500 . ?
C049 H049 0.9500 . ?
C049 C03H 1.179(5) . ?
C03H C03J 1.442(5) . ?
C03J C03S 1.390(5) . ?
C03J C048 1.388(5) . ?
C03S H03S 0.9500 . ?
C03S C04F 1.384(5) . ?
C045 C04C 1.378(6) . ?
C045 C04F 1.392(6) . ?
C045 C053 1.480(6) . ?
C048 H048 0.9500 . ?
C048 C04C 1.383(5) . ?
C04C H04C 0.9500 . ?
C04F H04F 0.9500 . ?
F04T C053 1.324(12) . ?
F052 C053 1.352(10) . ?
C053 F056 1.356(11) . ?
C053 F3 1.44(2) . ?
C053 F4 1.204(14) . ?
C053 F7 1.24(2) . ?
C04V H04V 0.9500 . ?
C04V C04A 1.184(5) . ?
F00Q C047 1.335(5) . ?
F00S C047 1.350(4) . ?
F02F C047 1.325(4) . ?
C03F C03I 1.376(4) . ?
C03F C03V 1.386(5) . ?
C03F C047 1.474(5) . ?
C03I H03N 0.9500 . ?
C03I C03W 1.378(4) . ?
C03K C03N 1.384(5) . ?
C03K C03W 1.389(4) . ?
C03K C04A 1.424(5) . ?
C03N H03O 0.9500 . ?
C03N C03V 1.375(5) . ?
C03V H03V 0.9500 . ?
C03W H03W 0.9500 . ?
C05B H05B 0.9500 . ?
C05B C04U 1.176(6) . ?
F00R C04H 1.327(4) . ?
F01I C04H 1.326(5) . ?
F02U C04H 1.314(4) . ?
C03M C03O 1.384(4) . ?
C03M C040 1.389(5) . ?
C03M C04H 1.481(5) . ?
C03O H03P 0.9500 . ?
C03O C03X 1.370(5) . ?
C03X H03X 0.9500 . ?
C03X C043 1.395(5) . ?
C040 H040 0.9500 . ?
C040 C04E 1.383(6) . ?
C043 C04E 1.379(5) . ?
C043 C04U 1.441(6) . ?
C04E H04E 0.9500 . ?
C05D H05D 0.9500 . ?
C05D C054 1.162(8) . ?
F03Z C057 1.282(6) . ?
C04G H04G 0.9500 . ?
C04G C04N 1.395(6) . ?
C04G C04Z 1.398(6) . ?
C04N H04N 0.9500 . ?
C04N C04P 1.364(6) . ?
C04P C04Q 1.445(7) . ?
C04P C054 1.427(8) . ?
C04Q H04Q 0.9500 . ?
C04Q C04R 1.363(7) . ?
C04R H04R 0.9500 . ?
C04R C04Z 1.364(7) . ?
F04Y C057 1.359(7) . ?
C04Z C057 1.482(8) . ?
F055 C057 1.312(6) . ?
O1 H1A 0.8696 . ?
O1 H1B 0.8703 . ?

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
O007 P001 C028 102.15(11) . . ?
O008 P001 O007 105.03(10) . . ?
O008 P001 C028 101.19(10) . . ?
O00G P001 O007 114.80(11) . . ?
O00G P001 O008 114.83(11) . . ?
O00G P001 C028 116.99(12) . . ?
O009 P002 C03E 100.54(12) . . ?
O00A P002 O009 107.55(10) . . ?
O00A P002 C03E 101.17(12) . . ?
O00N P002 O009 112.97(12) . . ?
O00N P002 O00A 113.79(12) . . ?
O00N P002 C03E 119.23(13) . . ?
O00B P003 O00I 104.76(11) . . ?
O00B P003 C039 102.91(11) . . ?
O00I P003 C039 101.84(11) . . ?
O00J P003 O00B 114.19(11) . . ?
O00J P003 O00I 114.98(11) . . ?
O00J P003 C039 116.48(13) . . ?
C01K O007 P001 121.47(15) . . ?
C014 O008 P001 124.55(14) . . ?
C013 O009 P002 123.34(16) . . ?
C01N O00A P002 123.01(16) . . ?
C02I O00B P003 120.86(14) . . ?
C02Y O00I P003 119.80(15) . . ?
C00U C00T C012 130.4(2) . . ?
C00U C00T C02O 120.9(2) . . ?
C02O C00T C012 108.6(2) . . ?
C00T C00U H00U 120.2 . . ?
C00T C00U C01R 119.6(2) . . ?
C01R C00U H00U 120.2 . . ?
C01H C00V C011 109.1(2) . . ?
C01L C00V C011 129.8(2) . . ?
C01L C00V C01H 121.1(2) . . ?
C013 C00W C024 122.2(2) . . ?
C022 C00W C013 117.5(2) . . ?
C022 C00W C024 120.3(2) . . ?
C014 C00Z H00Z 121.2 . . ?
C014 C00Z C02O 117.6(2) . . ?
C02O C00Z H00Z 121.2 . . ?
C012 C010 H010 119.9 . . ?
C012 C010 C018 120.2(2) . . ?
C018 C010 H010 119.9 . . ?
C015 C011 C00V 108.5(2) . . ?
C022 C011 C00V 130.4(2) . . ?
C022 C011 C015 121.1(2) . . ?
C010 C012 C00T 131.3(2) . . ?
C010 C012 C01J 120.9(2) . . ?
C01J C012 C00T 107.7(2) . . ?
C00W C013 O009 117.8(2) . . ?
C029 C013 O009 118.6(2) . . ?
C029 C013 C00W 123.5(2) . . ?
C00Z C014 O008 118.0(2) . . ?
C00Z C014 C01R 123.8(2) . . ?
C01R C014 O008 118.1(2) . . ?
C011 C015 C035 109.9(2) . . ?
C029 C015 C011 119.6(2) . . ?
C029 C015 C035 130.5(2) . . ?
H01A C017 H01B 108.3 . . ?
C01C C017 H01A 110.0 . . ?
C01C C017 H01B 110.0 . . ?
C01R C017 H01A 110.0 . . ?
C01R C017 H01B 110.0 . . ?
C01R C017 C01C 108.66(19) . . ?
C010 C018 C01A 120.8(2) . . ?
C02I C018 C010 117.2(2) . . ?
C02I C018 C01A 122.0(2) . . ?
C018 C01A H01C 109.3 . . ?
C018 C01A H01D 109.3 . . ?
C018 C01A C01O 111.55(19) . . ?
H01C C01A H01D 108.0 . . ?
C01O C01A H01C 109.3 . . ?
C01O C01A H01D 109.3 . . ?
C01N C01B C024 122.0(2) . . ?
C02C C01B C01N 117.4(2) . . ?
C02C C01B C024 120.5(2) . . ?
C01K C01C C017 122.9(2) . . ?
C01L C01C C017 119.7(2) . . ?
C01L C01C C01K 117.3(2) . . ?
C01O C01E H01E 120.1 . . ?
C02G C01E H01E 120.1 . . ?
C02G C01E C01O 119.9(2) . . ?
C01M C01G C031 110.3(2) . . ?
C023 C01G C01M 119.2(2) . . ?
C023 C01G C031 130.5(2) . . ?
C00V C01H C035 109.8(2) . . ?
C02N C01H C00V 119.4(2) . . ?
C02N C01H C035 130.8(2) . . ?
C012 C01J C036 110.9(2) . . ?
C02A C01J C012 119.8(2) . . ?
C02A C01J C036 129.3(2) . . ?
C01C C01K O007 118.6(2) . . ?
C02N C01K O007 118.1(2) . . ?
C02N C01K C01C 123.3(2) . . ?
C00V C01L C01C 120.1(2) . . ?
C00V C01L H01L 119.9 . . ?
C01C C01L H01L 119.9 . . ?
C01G C01M C02G 108.2(2) . . ?
C02C C01M C01G 121.3(2) . . ?
C02C C01M C02G 130.4(2) . . ?
C01B C01N O00A 117.8(2) . . ?
C023 C01N O00A 118.7(2) . . ?
C023 C01N C01B 123.4(2) . . ?
C01E C01O C01A 120.1(2) . . ?
C02Y C01O C01A 122.4(2) . . ?
C02Y C01O C01E 117.4(2) . . ?
C00U C01R C017 121.3(2) . . ?
C014 C01R C00U 117.8(2) . . ?
C014 C01R C017 120.5(2) . . ?
C00W C022 H022 119.9 . . ?
C011 C022 C00W 120.2(2) . . ?
C011 C022 H022 119.9 . . ?
C01G C023 H023 120.8 . . ?
C01N C023 C01G 118.3(2) . . ?
C01N C023 H023 120.8 . . ?
C00W C024 H02A 109.5 . . ?
C00W C024 H02B 109.5 . . ?
C01B C024 C00W 110.8(2) . . ?
C01B C024 H02A 109.5 . . ?
C01B C024 H02B 109.5 . . ?
H02A C024 H02B 108.1 . . ?
C033 C028 P001 121.2(2) . . ?
C03D C028 P001 118.9(2) . . ?
C03D C028 C033 119.8(2) . . ?
C013 C029 C015 118.1(2) . . ?
C013 C029 H029 121.0 . . ?
C015 C029 H029 121.0 . . ?
C01J C02A H02C 120.9 . . ?
C01J C02A C02I 118.2(2) . . ?
C02I C02A H02C 120.9 . . ?
C01B C02C H02D 119.8 . . ?
C01M C02C C01B 120.4(2) . . ?
C01M C02C H02D 119.8 . . ?
C01E C02G C01M 129.9(2) . . ?
C01E C02G C02P 121.1(2) . . ?
C02P C02G C01M 108.8(2) . . ?
C02P C02H H02H 121.1 . . ?
C02P C02H C02Y 117.8(2) . . ?
C02Y C02H H02H 121.1 . . ?
C018 C02I O00B 118.9(2) . . ?
C02A C02I O00B 117.3(2) . . ?
C02A C02I C018 123.8(2) . . ?
C01H C02N H02N 120.6 . . ?
C01K C02N C01H 118.7(2) . . ?
C01K C02N H02N 120.6 . . ?
C00T C02O C036 110.8(2) . . ?
C00Z C02O C00T 120.2(2) . . ?
C00Z C02O C036 129.0(2) . . ?
C02G C02P C031 110.2(2) . . ?
C02H C02P C02G 120.0(2) . . ?
C02H C02P C031 129.7(2) . . ?
C01O C02Y O00I 119.5(2) . . ?
C02H C02Y O00I 116.9(2) . . ?
C02H C02Y C01O 123.7(2) . . ?
C01G C031 C02P 102.4(2) . . ?
C01G C031 H03A 111.3 . . ?
C01G C031 H03B 111.3 . . ?
C02P C031 H03A 111.3 . . ?
C02P C031 H03B 111.3 . . ?
H03A C031 H03B 109.2 . . ?
C028 C033 H033 120.2 . . ?
C03T C033 C028 119.6(3) . . ?
C03T C033 H033 120.2 . . ?
C015 C035 H03C 111.2 . . ?
C015 C035 H03D 111.2 . . ?
C01H C035 C015 102.79(19) . . ?
C01H C035 H03C 111.2 . . ?
C01H C035 H03D 111.2 . . ?
H03C C035 H03D 109.1 . . ?
C01J C036 H03E 111.4 . . ?
C01J C036 H03F 111.4 . . ?
C02O C036 C01J 101.8(2) . . ?
C02O C036 H03E 111.4 . . ?
C02O C036 H03F 111.4 . . ?
H03E C036 H03F 109.3 . . ?
C03A C039 P003 118.1(2) . . ?
C03L C039 P003 121.0(2) . . ?
C03L C039 C03A 120.8(3) . . ?
C039 C03A H03G 120.0 . . ?
C039 C03A C042 120.0(3) . . ?
C042 C03A H03G 120.0 . . ?
C028 C03D H03H 120.1 . . ?
C028 C03D C03R 119.8(3) . . ?
C03R C03D H03H 120.1 . . ?
C03Q C03E P002 121.5(2) . . ?
C04S C03E P002 119.3(2) . . ?
C04S C03E C03Q 119.2(3) . . ?
C039 C03L H03L 120.6 . . ?
C039 C03L C04B 118.8(3) . . ?
C04B C03L H03L 120.6 . . ?
C03E C03Q H03Q 119.8 . . ?
C04D C03Q C03E 120.5(3) . . ?
C04D C03Q H03Q 119.8 . . ?
C03D C03R H03R 120.2 . . ?
C03U C03R C03D 119.5(3) . . ?
C03U C03R H03R 120.2 . . ?
C033 C03T H03T 119.9 . . ?
C03U C03T C033 120.3(3) . . ?
C03U C03T H03T 119.9 . . ?
C03R C03U C03T 121.0(3) . . ?
C03R C03U H03U 119.5 . . ?
C03T C03U H03U 119.5 . . ?
C03A C042 H042 120.5 . . ?
C046 C042 C03A 118.9(3) . . ?
C046 C042 H042 120.5 . . ?
C042 C046 H046 119.2 . . ?
C042 C046 C04B 121.5(3) . . ?
C04B C046 H046 119.2 . . ?
C03L C04B H04B 120.1 . . ?
C046 C04B C03L 119.8(3) . . ?
C046 C04B H04B 120.1 . . ?
C03Q C04D H04D 120.0 . . ?
C04O C04D C03Q 120.1(4) . . ?
C04O C04D H04D 120.0 . . ?
C04D C04O H04O 119.8 . . ?
C05A C04O C04D 120.4(3) . . ?
C05A C04O H04O 119.8 . . ?
C03E C04S H04S 120.3 . . ?
C03E C04S C05A 119.3(4) . . ?
C05A C04S H04S 120.3 . . ?
C04O C05A C04S 120.5(4) . . ?
C04O C05A H05A 119.7 . . ?
C04S C05A H05A 119.7 . . ?
O00C P004 O00F 105.82(11) . . ?
O00C P004 C03C 103.68(11) . . ?
O00F P004 C03C 100.18(12) . . ?
O00L P004 O00C 113.96(12) . . ?
O00L P004 O00F 113.83(12) . . ?
O00L P004 C03C 117.73(14) . . ?
O00D P005 O00E 105.57(11) . . ?
O00D P005 C03G 102.63(11) . . ?
O00E P005 C03G 102.65(14) . . ?
O00M P005 O00D 113.54(12) . . ?
O00M P005 O00E 114.48(11) . . ?
O00M P005 C03G 116.51(15) . . ?
O00H P006 C03P 103.06(12) . . ?
O00K P006 O00H 105.86(11) . . ?
O00K P006 C03P 101.78(14) . . ?
O00O P006 O00H 113.67(12) . . ?
O00O P006 O00K 114.55(12) . . ?
O00O P006 C03P 116.44(15) . . ?
C02L O00C P004 120.27(15) . . ?
C026 O00D P005 121.18(14) . . ?
C038 O00E P005 119.15(16) . . ?
C02B O00F P004 122.30(17) . . ?
C01Q O00H P006 121.49(15) . . ?
C02W O00K P006 120.11(16) . . ?
C01Y C00X C01S 130.9(2) . . ?
C01Y C00X C02Q 120.6(2) . . ?
C02Q C00X C01S 108.4(2) . . ?
C01U C00Y C02L 117.4(2) . . ?
C01U C00Y C02M 120.3(2) . . ?
C02L C00Y C02M 122.1(2) . . ?
C01Z C016 C01X 130.6(2) . . ?
C01Z C016 C02S 120.8(2) . . ?
C02S C016 C01X 108.5(2) . . ?
C01Z C019 C02E 120.8(2) . . ?
C026 C019 C01Z 117.5(2) . . ?
C026 C019 C02E 121.5(2) . . ?
C01Q C01D C02K 122.2(2) . . ?
C01Q C01D C02Z 117.9(2) . . ?
C02Z C01D C02K 119.8(2) . . ?
C01P C01F H01F 119.8 . . ?
C01S C01F H01F 119.8 . . ?
C01S C01F C01P 120.4(2) . . ?
C01F C01P C02B 116.9(2) . . ?
C01F C01P C02M 121.5(2) . . ?
C02B C01P C02M 121.5(2) . . ?
C01D C01Q O00H 119.3(2) . . ?
C01D C01Q C02X 123.4(2) . . ?
C02X C01Q O00H 117.2(2) . . ?
C01F C01S C00X 131.2(2) . . ?
C01F C01S C02T 120.8(2) . . ?
C02T C01S C00X 108.0(2) . . ?
C01U C01T C01V 130.5(2) . . ?
C01U C01T C025 121.0(2) . . ?
C025 C01T C01V 108.4(2) . . ?
C00Y C01U H01U 119.9 . . ?
C01T C01U C00Y 120.3(2) . . ?
C01T C01U H01U 119.9 . . ?
C01W C01V C01T 108.8(2) . . ?
C02Z C01V C01T 130.8(2) . . ?
C02Z C01V C01W 120.3(2) . . ?
C01V C01W C03B 109.8(2) . . ?
C02X C01W C01V 120.5(2) . . ?
C02X C01W C03B 129.6(2) . . ?
C02D C01X C016 130.7(2) . . ?
C02D C01X C02R 121.1(2) . . ?
C02R C01X C016 108.1(2) . . ?
C00X C01Y H01Y 120.0 . . ?
C00X C01Y C027 120.1(2) . . ?
C027 C01Y H01Y 120.0 . . ?
C016 C01Z C019 120.0(2) . . ?
C016 C01Z H01Z 120.0 . . ?
C019 C01Z H01Z 120.0 . . ?
C02Q C020 H020 121.0 . . ?
C038 C020 H020 121.0 . . ?
C038 C020 C02Q 118.0(2) . . ?
C02B C021 H021 120.9 . . ?
C02B C021 C02T 118.2(2) . . ?
C02T C021 H021 120.9 . . ?
C01T C025 C03B 110.3(2) . . ?
C02V C025 C01T 119.6(2) . . ?
C02V C025 C03B 130.1(2) . . ?
C019 C026 O00D 118.2(2) . . ?
C034 C026 O00D 117.7(2) . . ?
C034 C026 C019 124.0(2) . . ?
C01Y C027 C02E 120.8(2) . . ?
C01Y C027 C038 117.7(2) . . ?
C038 C027 C02E 121.3(2) . . ?
C01P C02B O00F 118.3(2) . . ?
C021 C02B O00F 117.8(2) . . ?
C021 C02B C01P 123.9(2) . . ?
C01X C02D H02E 120.1 . . ?
C01X C02D C032 119.8(2) . . ?
C032 C02D H02E 120.1 . . ?
C019 C02E H02F 109.6 . . ?
C019 C02E H02G 109.6 . . ?
C027 C02E C019 110.4(2) . . ?
C027 C02E H02F 109.6 . . ?
C027 C02E H02G 109.6 . . ?
H02F C02E H02G 108.1 . . ?
H02I C02J H02J 109.2 . . ?
C02Q C02J H02I 111.3 . . ?
C02Q C02J H02J 111.3 . . ?
C02T C02J H02I 111.3 . . ?
C02T C02J H02J 111.3 . . ?
C02T C02J C02Q 102.56(19) . . ?
C01D C02K H02K 109.4 . . ?
C01D C02K H02L 109.4 . . ?
H02K C02K H02L 108.0 . . ?
C032 C02K C01D 111.05(19) . . ?
C032 C02K H02K 109.4 . . ?
C032 C02K H02L 109.4 . . ?
C00Y C02L O00C 118.5(2) . . ?
C02V C02L O00C 117.8(2) . . ?
C02V C02L C00Y 123.6(2) . . ?
C00Y C02M H02M 109.4 . . ?
C00Y C02M H02O 109.4 . . ?
C01P C02M C00Y 111.2(2) . . ?
C01P C02M H02M 109.4 . . ?
C01P C02M H02O 109.4 . . ?
H02M C02M H02O 108.0 . . ?
C00X C02Q C02J 110.3(2) . . ?
C020 C02Q C00X 120.1(2) . . ?
C020 C02Q C02J 129.5(2) . . ?
C01X C02R C030 110.5(2) . . ?
C037 C02R C01X 119.9(2) . . ?
C037 C02R C030 129.6(3) . . ?
C016 C02S C030 110.3(2) . . ?
C034 C02S C016 120.2(3) . . ?
C034 C02S C030 129.5(2) . . ?
C01S C02T C02J 110.7(2) . . ?
C021 C02T C01S 119.8(2) . . ?
C021 C02T C02J 129.5(2) . . ?
C025 C02V H02V 121.0 . . ?
C02L C02V C025 118.1(2) . . ?
C02L C02V H02V 121.0 . . ?
C032 C02W O00K 118.5(2) . . ?
C037 C02W O00K 117.6(2) . . ?
C037 C02W C032 123.8(3) . . ?
C01Q C02X H02X 121.1 . . ?
C01W C02X C01Q 117.7(3) . . ?
C01W C02X H02X 121.1 . . ?
C01D C02Z C01V 120.1(2) . . ?
C01D C02Z H02Z 119.9 . . ?
C01V C02Z H02Z 119.9 . . ?
C02R C030 C02S 102.5(2) . . ?
C02R C030 H03I 111.3 . . ?
C02R C030 H03J 111.3 . . ?
C02S C030 H03I 111.3 . . ?
C02S C030 H03J 111.3 . . ?
H03I C030 H03J 109.2 . . ?
C02D C032 C02K 120.7(2) . . ?
C02W C032 C02D 117.5(2) . . ?
C02W C032 C02K 121.7(2) . . ?
C026 C034 C02S 117.5(2) . . ?
C026 C034 H034 121.3 . . ?
C02S C034 H034 121.3 . . ?
C02R C037 C02W 117.9(3) . . ?
C02R C037 H037 121.1 . . ?
C02W C037 H037 121.1 . . ?
C020 C038 O00E 117.8(2) . . ?
C020 C038 C027 123.4(2) . . ?
C027 C038 O00E 118.8(2) . . ?
C01W C03B H03K 111.3 . . ?
C01W C03B H03M 111.3 . . ?
C025 C03B C01W 102.5(2) . . ?
C025 C03B H03K 111.3 . . ?
C025 C03B H03M 111.3 . . ?
H03K C03B H03M 109.2 . . ?
C041 C03C P004 117.0(2) . . ?
C04L C03C P004 124.4(2) . . ?
C04L C03C C041 118.5(3) . . ?
C04K C03G P005 116.6(3) . . ?
C04M C03G P005 123.3(3) . . ?
C04M C03G C04K 120.0(3) . . ?
C03Y C03P P006 122.1(3) . . ?
C03Y C03P C051 119.5(3) . . ?
C051 C03P P006 117.9(3) . . ?
C03P C03Y H03Y 119.8 . . ?
C03P C03Y C04J 120.5(4) . . ?
C04J C03Y H03Y 119.8 . . ?
C03C C041 H041 119.9 . . ?
C04I C041 C03C 120.3(3) . . ?
C04I C041 H041 119.9 . . ?
C04I C044 H044 119.9 . . ?
C04I C044 C04W 120.2(3) . . ?
C04W C044 H044 119.9 . . ?
C041 C04I H04I 119.8 . . ?
C044 C04I C041 120.3(3) . . ?
C044 C04I H04I 119.8 . . ?
C03Y C04J H04J 120.1 . . ?
C04X C04J C03Y 119.9(4) . . ?
C04X C04J H04J 120.1 . . ?
C03G C04K H04K 120.4 . . ?
C050 C04K C03G 119.2(4) . . ?
C050 C04K H04K 120.4 . . ?
C03C C04L H04L 119.6 . . ?
C03C C04L C04W 120.9(3) . . ?
C04W C04L H04L 119.6 . . ?
C03G C04M H04M 120.4 . . ?
C03G C04M C05C 119.2(5) . . ?
C05C C04M H04M 120.4 . . ?
C044 C04W C04L 119.7(4) . . ?
C044 C04W H04W 120.1 . . ?
C04L C04W H04W 120.1 . . ?
C04J C04X H04X 119.9 . . ?
C04J C04X C058 120.3(4) . . ?
C058 C04X H04X 119.9 . . ?
C04K C050 H050 119.9 . . ?
C059 C050 C04K 120.1(4) . . ?
C059 C050 H050 119.9 . . ?
C03P C051 H051 120.3 . . ?
C03P C051 C058 119.4(4) . . ?
C058 C051 H051 120.3 . . ?
C04X C058 C051 120.5(5) . . ?
C04X C058 H058 119.8 . . ?
C051 C058 H058 119.8 . . ?
C050 C059 H059 119.9 . . ?
C05C C059 C050 120.2(4) . . ?
C05C C059 H059 119.9 . . ?
C04M C05C H05C 119.3 . . ?
C059 C05C C04M 121.3(5) . . ?
C059 C05C H05C 119.3 . . ?
C03H C049 H049 180.0 . . ?
C049 C03H C03J 179.0(4) . . ?
C03S C03J C03H 120.0(3) . . ?
C048 C03J C03H 120.2(3) . . ?
C048 C03J C03S 119.8(3) . . ?
C03J C03S H03S 119.9 . . ?
C04F C03S C03J 120.3(3) . . ?
C04F C03S H03S 119.9 . . ?
C04C C045 C04F 120.2(3) . . ?
C04C C045 C053 121.1(4) . . ?
C04F C045 C053 118.7(5) . . ?
C03J C048 H048 120.1 . . ?
C04C C048 C03J 119.8(4) . . ?
C04C C048 H048 120.1 . . ?
C045 C04C C048 120.4(3) . . ?
C045 C04C H04C 119.8 . . ?
C048 C04C H04C 119.8 . . ?
C03S C04F C045 119.5(4) . . ?
C03S C04F H04F 120.3 . . ?
C045 C04F H04F 120.3 . . ?
F04T C053 C045 114.8(6) . . ?
F04T C053 F052 104.1(10) . . ?
F04T C053 F056 107.5(8) . . ?
F052 C053 C045 112.8(5) . . ?
F052 C053 F056 102.8(8) . . ?
F056 C053 C045 113.7(7) . . ?
F3 C053 C045 101.9(8) . . ?
F4 C053 C045 112.3(8) . . ?
F4 C053 F3 111.7(15) . . ?
F4 C053 F7 107.4(14) . . ?
F7 C053 C045 117.2(10) . . ?
F7 C053 F3 106.1(14) . . ?
C04A C04V H04V 180.0 . . ?
C03I C03F C03V 119.9(3) . . ?
C03I C03F C047 121.4(3) . . ?
C03V C03F C047 118.6(3) . . ?
C03F C03I H03N 120.2 . . ?
C03F C03I C03W 119.6(3) . . ?
C03W C03I H03N 120.2 . . ?
C03N C03K C03W 119.0(3) . . ?
C03N C03K C04A 120.1(3) . . ?
C03W C03K C04A 120.8(3) . . ?
C03K C03N H03O 120.0 . . ?
C03V C03N C03K 120.1(3) . . ?
C03V C03N H03O 120.0 . . ?
C03F C03V H03V 119.8 . . ?
C03N C03V C03F 120.4(3) . . ?
C03N C03V H03V 119.8 . . ?
C03I C03W C03K 120.9(3) . . ?
C03I C03W H03W 119.5 . . ?
C03K C03W H03W 119.5 . . ?
F00Q C047 F00S 105.0(3) . . ?
F00Q C047 C03F 113.7(3) . . ?
F00S C047 C03F 111.8(3) . . ?
F02F C047 F00Q 106.5(3) . . ?
F02F C047 F00S 105.6(3) . . ?
F02F C047 C03F 113.5(3) . . ?
C04V C04A C03K 177.4(4) . . ?
C04U C05B H05B 180.0 . . ?
C03O C03M C040 119.2(3) . . ?
C03O C03M C04H 118.4(3) . . ?
C040 C03M C04H 122.4(3) . . ?
C03M C03O H03P 119.8 . . ?
C03X C03O C03M 120.5(3) . . ?
C03X C03O H03P 119.8 . . ?
C03O C03X H03X 119.7 . . ?
C03O C03X C043 120.7(3) . . ?
C043 C03X H03X 119.7 . . ?
C03M C040 H040 120.0 . . ?
C04E C040 C03M 120.1(3) . . ?
C04E C040 H040 120.0 . . ?
C03X C043 C04U 120.4(4) . . ?
C04E C043 C03X 118.8(3) . . ?
C04E C043 C04U 120.8(4) . . ?
C040 C04E H04E 119.7 . . ?
C043 C04E C040 120.7(3) . . ?
C043 C04E H04E 119.7 . . ?
F00R C04H C03M 113.4(3) . . ?
F01I C04H F00R 103.4(3) . . ?
F01I C04H C03M 112.9(3) . . ?
F02U C04H F00R 105.6(3) . . ?
F02U C04H F01I 107.4(3) . . ?
F02U C04H C03M 113.4(3) . . ?
C05B C04U C043 176.9(5) . . ?
C054 C05D H05D 180.0 . . ?
C04N C04G H04G 120.2 . . ?
C04N C04G C04Z 119.6(4) . . ?
C04Z C04G H04G 120.2 . . ?
C04G C04N H04N 119.6 . . ?
C04P C04N C04G 120.9(4) . . ?
C04P C04N H04N 119.6 . . ?
C04N C04P C04Q 118.8(5) . . ?
C04N C04P C054 120.1(4) . . ?
C054 C04P C04Q 121.0(4) . . ?
C04P C04Q H04Q 120.5 . . ?
C04R C04Q C04P 119.0(4) . . ?
C04R C04Q H04Q 120.5 . . ?
C04Q C04R H04R 119.1 . . ?
C04Q C04R C04Z 121.9(4) . . ?
C04Z C04R H04R 119.1 . . ?
C04G C04Z C057 122.1(5) . . ?
C04R C04Z C04G 119.7(5) . . ?
C04R C04Z C057 118.1(5) . . ?
C05D C054 C04P 172.4(7) . . ?
F03Z C057 F04Y 103.6(5) . . ?
F03Z C057 C04Z 116.8(5) . . ?
F03Z C057 F055 104.4(5) . . ?
F04Y C057 C04Z 113.8(5) . . ?
F055 C057 F04Y 103.0(6) . . ?
F055 C057 C04Z 113.8(5) . . ?
H1A O1 H1B 104.5 . . ?

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
P001 O007 C01K C01C 83.8(3) . . . . ?
P001 O007 C01K C02N -98.3(2) . . . . ?
P001 O008 C014 C00Z 94.2(2) . . . . ?
P001 O008 C014 C01R -88.3(3) . . . . ?
P001 C028 C033 C03T -179.8(2) . . . . ?
P001 C028 C03D C03R 179.5(2) . . . . ?
P002 O009 C013 C00W -82.2(3) . . . . ?
P002 O009 C013 C029 101.9(2) . . . . ?
P002 O00A C01N C01B 82.4(3) . . . . ?
P002 O00A C01N C023 -100.3(2) . . . . ?
P002 C03E C03Q C04D 179.7(3) . . . . ?
P002 C03E C04S C05A -178.1(4) . . . . ?
P003 O00B C02I C018 83.8(3) . . . . ?
P003 O00B C02I C02A -98.5(2) . . . . ?
P003 O00I C02Y C01O -81.4(3) . . . . ?
P003 O00I C02Y C02H 99.6(2) . . . . ?
P003 C039 C03A C042 -177.4(2) . . . . ?
P003 C039 C03L C04B 177.3(3) . . . . ?
O007 P001 O008 C014 84.0(2) . . . . ?
O007 P001 C028 C033 34.6(2) . . . . ?
O007 P001 C028 C03D -146.80(19) . . . . ?
O007 C01K C02N C01H -178.6(2) . . . . ?
O008 P001 O007 C01K -81.25(19) . . . . ?
O008 P001 C028 C033 -73.6(2) . . . . ?
O008 P001 C028 C03D 105.0(2) . . . . ?
O008 C014 C01R C00U -177.40(19) . . . . ?
O008 C014 C01R C017 9.3(3) . . . . ?
O009 P002 O00A C01N -83.5(2) . . . . ?
O009 P002 C03E C03Q -134.9(3) . . . . ?
O009 P002 C03E C04S 45.1(3) . . . . ?
O009 C013 C029 C015 176.2(2) . . . . ?
O00A P002 O009 C013 83.75(19) . . . . ?
O00A P002 C03E C03Q -24.5(3) . . . . ?
O00A P002 C03E C04S 155.6(3) . . . . ?
O00A C01N C023 C01G -178.5(2) . . . . ?
O00B P003 O00I C02Y 89.18(19) . . . . ?
O00B P003 C039 C03A -132.0(2) . . . . ?
O00B P003 C039 C03L 51.2(2) . . . . ?
O00G P001 O007 C01K 45.8(2) . . . . ?
O00G P001 O008 C014 -43.1(2) . . . . ?
O00G P001 C028 C033 160.83(19) . . . . ?
O00G P001 C028 C03D -20.6(2) . . . . ?
O00I P003 O00B C02I -90.24(19) . . . . ?
O00I P003 C039 C03A 119.6(2) . . . . ?
O00I P003 C039 C03L -57.2(2) . . . . ?
O00J P003 O00B C02I 36.4(2) . . . . ?
O00J P003 O00I C02Y -37.0(2) . . . . ?
O00J P003 C039 C03A -6.3(2) . . . . ?
O00J P003 C039 C03L 176.9(2) . . . . ?
O00N P002 O009 C013 -42.7(2) . . . . ?
O00N P002 O00A C01N 42.4(2) . . . . ?
O00N P002 C03E C03Q 101.1(3) . . . . ?
O00N P002 C03E C04S -78.9(4) . . . . ?
C00T C00U C01R C014 -0.9(3) . . . . ?
C00T C00U C01R C017 172.4(2) . . . . ?
C00T C012 C01J C02A -176.5(2) . . . . ?
C00T C012 C01J C036 3.3(3) . . . . ?
C00T C02O C036 C01J 4.4(2) . . . . ?
C00U C00T C012 C010 -1.1(4) . . . . ?
C00U C00T C012 C01J 176.7(2) . . . . ?
C00U C00T C02O C00Z -0.5(3) . . . . ?
C00U C00T C02O C036 179.9(2) . . . . ?
C00V C011 C015 C029 180.0(2) . . . . ?
C00V C011 C015 C035 -0.8(3) . . . . ?
C00V C011 C022 C00W 178.7(2) . . . . ?
C00V C01H C02N C01K -0.7(4) . . . . ?
C00V C01H C035 C015 -1.2(3) . . . . ?
C00W C013 C029 C015 0.5(4) . . . . ?
C00Z C014 C01R C00U 0.0(3) . . . . ?
C00Z C014 C01R C017 -173.3(2) . . . . ?
C00Z C02O C036 C01J -175.1(2) . . . . ?
C010 C012 C01J C02A 1.6(3) . . . . ?
C010 C012 C01J C036 -178.6(2) . . . . ?
C010 C018 C01A C01O 92.7(3) . . . . ?
C010 C018 C02I O00B 177.49(18) . . . . ?
C010 C018 C02I C02A -0.1(3) . . . . ?
C011 C00V C01H C02N -179.2(2) . . . . ?
C011 C00V C01H C035 0.8(3) . . . . ?
C011 C00V C01L C01C -179.8(2) . . . . ?
C011 C015 C029 C013 0.8(4) . . . . ?
C011 C015 C035 C01H 1.2(3) . . . . ?
C012 C00T C00U C01R -175.6(2) . . . . ?
C012 C00T C02O C00Z 176.8(2) . . . . ?
C012 C00T C02O C036 -2.7(3) . . . . ?
C012 C010 C018 C01A -177.63(19) . . . . ?
C012 C010 C018 C02I 0.3(3) . . . . ?
C012 C01J C02A C02I -1.3(3) . . . . ?
C012 C01J C036 C02O -4.6(3) . . . . ?
C013 C00W C022 C011 1.3(4) . . . . ?
C013 C00W C024 C01B 88.1(3) . . . . ?
C014 C00Z C02O C00T -0.3(3) . . . . ?
C014 C00Z C02O C036 179.1(2) . . . . ?
C015 C011 C022 C00W -0.1(4) . . . . ?
C017 C01C C01K O007 -4.6(4) . . . . ?
C017 C01C C01K C02N 177.6(2) . . . . ?
C017 C01C C01L C00V -177.1(2) . . . . ?
C018 C010 C012 C00T 176.6(2) . . . . ?
C018 C010 C012 C01J -1.0(3) . . . . ?
C018 C01A C01O C01E -88.0(3) . . . . ?
C018 C01A C01O C02Y 88.1(3) . . . . ?
C01A C018 C02I O00B -4.6(3) . . . . ?
C01A C018 C02I C02A 177.8(2) . . . . ?
C01A C01O C02Y O00I 1.7(3) . . . . ?
C01A C01O C02Y C02H -179.3(2) . . . . ?
C01B C01N C023 C01G -1.3(4) . . . . ?
C01C C017 C01R C00U -89.4(3) . . . . ?
C01C C017 C01R C014 83.6(3) . . . . ?
C01C C01K C02N C01H -0.8(4) . . . . ?
C01E C01O C02Y O00I 177.9(2) . . . . ?
C01E C01O C02Y C02H -3.2(4) . . . . ?
C01E C02G C02P C02H -2.5(4) . . . . ?
C01E C02G C02P C031 -179.5(2) . . . . ?
C01G C01M C02C C01B -0.3(4) . . . . ?
C01G C01M C02G C01E 177.1(2) . . . . ?
C01G C01M C02G C02P 0.6(3) . . . . ?
C01H C00V C011 C015 0.0(3) . . . . ?
C01H C00V C011 C022 -178.9(3) . . . . ?
C01H C00V C01L C01C -0.4(4) . . . . ?
C01J C02A C02I O00B -177.0(2) . . . . ?
C01J C02A C02I C018 0.6(4) . . . . ?
C01K C01C C01L C00V -1.1(4) . . . . ?
C01L C00V C011 C015 179.5(2) . . . . ?
C01L C00V C011 C022 0.6(4) . . . . ?
C01L C00V C01H C02N 1.3(4) . . . . ?
C01L C00V C01H C035 -178.7(2) . . . . ?
C01L C01C C01K O007 179.5(2) . . . . ?
C01L C01C C01K C02N 1.7(4) . . . . ?
C01M C01G C023 C01N 0.3(4) . . . . ?
C01M C01G C031 C02P -3.0(3) . . . . ?
C01M C02G C02P C02H 174.3(2) . . . . ?
C01M C02G C02P C031 -2.6(3) . . . . ?
C01N C01B C024 C00W -87.7(3) . . . . ?
C01N C01B C02C C01M -0.7(3) . . . . ?
C01O C01E C02G C01M -173.4(2) . . . . ?
C01O C01E C02G C02P 2.7(4) . . . . ?
C01R C017 C01C C01K -89.7(3) . . . . ?
C01R C017 C01C C01L 86.0(3) . . . . ?
C022 C00W C013 O009 -177.3(2) . . . . ?
C022 C00W C013 C029 -1.5(4) . . . . ?
C022 C00W C024 C01B -90.0(3) . . . . ?
C022 C011 C015 C029 -1.0(4) . . . . ?
C022 C011 C015 C035 178.2(2) . . . . ?
C023 C01G C01M C02C 0.4(4) . . . . ?
C023 C01G C01M C02G -176.2(2) . . . . ?
C023 C01G C031 C02P 174.5(3) . . . . ?
C024 C00W C013 O009 4.6(3) . . . . ?
C024 C00W C013 C029 -179.7(2) . . . . ?
C024 C00W C022 C011 179.5(2) . . . . ?
C024 C01B C01N O00A -5.1(3) . . . . ?
C024 C01B C01N C023 177.7(2) . . . . ?
C024 C01B C02C C01M -176.9(2) . . . . ?
C028 P001 O007 C01K 173.48(18) . . . . ?
C028 P001 O008 C014 -170.1(2) . . . . ?
C028 C033 C03T C03U -0.3(4) . . . . ?
C028 C03D C03R C03U 0.9(4) . . . . ?
C029 C015 C035 C01H -179.7(3) . . . . ?
C02A C01J C036 C02O 175.2(2) . . . . ?
C02C C01B C01N O00A 178.7(2) . . . . ?
C02C C01B C01N C023 1.5(4) . . . . ?
C02C C01B C024 C00W 88.4(3) . . . . ?
C02C C01M C02G C01E 0.9(4) . . . . ?
C02C C01M C02G C02P -175.6(2) . . . . ?
C02G C01E C01O C01A 176.3(2) . . . . ?
C02G C01E C01O C02Y 0.1(3) . . . . ?
C02G C01M C02C C01B 175.6(2) . . . . ?
C02G C02P C031 C01G 3.4(3) . . . . ?
C02H C02P C031 C01G -173.2(3) . . . . ?
C02I C018 C01A C01O -85.0(3) . . . . ?
C02N C01H C035 C015 178.7(3) . . . . ?
C02O C00T C00U C01R 1.1(3) . . . . ?
C02O C00T C012 C010 -178.2(2) . . . . ?
C02O C00T C012 C01J -0.4(2) . . . . ?
C02O C00Z C014 O008 178.0(2) . . . . ?
C02O C00Z C014 C01R 0.6(4) . . . . ?
C02P C02H C02Y O00I -177.7(2) . . . . ?
C02P C02H C02Y C01O 3.4(4) . . . . ?
C02Y C02H C02P C02G -0.5(4) . . . . ?
C02Y C02H C02P C031 175.8(3) . . . . ?
C031 C01G C01M C02C 178.3(2) . . . . ?
C031 C01G C01M C02G 1.6(3) . . . . ?
C031 C01G C023 C01N -177.0(3) . . . . ?
C033 C028 C03D C03R -1.9(4) . . . . ?
C033 C03T C03U C03R -0.7(5) . . . . ?
C035 C015 C029 C013 -178.2(3) . . . . ?
C035 C01H C02N C01K 179.3(2) . . . . ?
C036 C01J C02A C02I 178.9(2) . . . . ?
C039 P003 O00B C02I 163.6(2) . . . . ?
C039 P003 O00I C02Y -163.88(19) . . . . ?
C039 C03A C042 C046 -0.1(4) . . . . ?
C039 C03L C04B C046 0.0(5) . . . . ?
C03A C039 C03L C04B 0.6(4) . . . . ?
C03A C042 C046 C04B 0.7(5) . . . . ?
C03D C028 C033 C03T 1.6(4) . . . . ?
C03D C03R C03U C03T 0.4(5) . . . . ?
C03E P002 O009 C013 -170.85(19) . . . . ?
C03E P002 O00A C01N 171.6(2) . . . . ?
C03E C03Q C04D C04O -1.4(6) . . . . ?
C03E C04S C05A C04O -2.0(9) . . . . ?
C03L C039 C03A C042 -0.6(4) . . . . ?
C03Q C03E C04S C05A 2.0(7) . . . . ?
C03Q C04D C04O C05A 1.3(8) . . . . ?
C042 C046 C04B C03L -0.7(6) . . . . ?
C04D C04O C05A C04S 0.4(9) . . . . ?
C04S C03E C03Q C04D -0.3(6) . . . . ?
P004 O00C C02L C00Y -84.1(3) . . . . ?
P004 O00C C02L C02V 97.3(2) . . . . ?
P004 O00F C02B C01P 83.6(3) . . . . ?
P004 O00F C02B C021 -99.6(3) . . . . ?
P004 C03C C041 C04I 175.8(3) . . . . ?
P004 C03C C04L C04W -174.9(4) . . . . ?
P005 O00D C026 C019 83.4(3) . . . . ?
P005 O00D C026 C034 -97.4(2) . . . . ?
P005 O00E C038 C020 97.5(2) . . . . ?
P005 O00E C038 C027 -83.5(3) . . . . ?
P005 C03G C04K C050 -175.4(3) . . . . ?
P005 C03G C04M C05C 175.0(4) . . . . ?
P006 O00H C01Q C01D 82.9(3) . . . . ?
P006 O00H C01Q C02X -100.5(2) . . . . ?
P006 O00K C02W C032 -84.9(3) . . . . ?
P006 O00K C02W C037 96.4(3) . . . . ?
P006 C03P C03Y C04J 171.7(3) . . . . ?
P006 C03P C051 C058 -172.9(5) . . . . ?
O00C P004 O00F C02B -87.49(19) . . . . ?
O00C P004 C03C C041 164.8(3) . . . . ?
O00C P004 C03C C04L -17.0(4) . . . . ?
O00C C02L C02V C025 179.9(2) . . . . ?
O00D P005 O00E C038 88.55(19) . . . . ?
O00D P005 C03G C04K -73.1(3) . . . . ?
O00D P005 C03G C04M 111.3(3) . . . . ?
O00D C026 C034 C02S -178.8(2) . . . . ?
O00E P005 O00D C026 -88.7(2) . . . . ?
O00E P005 C03G C04K 177.5(3) . . . . ?
O00E P005 C03G C04M 1.9(3) . . . . ?
O00F P004 O00C C02L 86.7(2) . . . . ?
O00F P004 C03C C041 -86.0(3) . . . . ?
O00F P004 C03C C04L 92.2(4) . . . . ?
O00H P006 O00K C02W 88.3(2) . . . . ?
O00H P006 C03P C03Y 130.6(3) . . . . ?
O00H P006 C03P C051 -58.2(4) . . . . ?
O00H C01Q C02X C01W -176.5(2) . . . . ?
O00K P006 O00H C01Q -86.0(2) . . . . ?
O00K P006 C03P C03Y 21.0(3) . . . . ?
O00K P006 C03P C051 -167.7(3) . . . . ?
O00K C02W C032 C02D -178.7(2) . . . . ?
O00K C02W C032 C02K 4.6(3) . . . . ?
O00K C02W C037 C02R 178.7(2) . . . . ?
O00L P004 O00C C02L -39.1(2) . . . . ?
O00L P004 O00F C02B 38.4(2) . . . . ?
O00L P004 C03C C041 37.9(3) . . . . ?
O00L P004 C03C C04L -143.9(3) . . . . ?
O00M P005 O00D C026 37.5(2) . . . . ?
O00M P005 O00E C038 -37.1(2) . . . . ?
O00M P005 C03G C04K 51.6(3) . . . . ?
O00M P005 C03G C04M -124.0(3) . . . . ?
O00O P006 O00H C01Q 40.6(2) . . . . ?
O00O P006 O00K C02W -37.8(2) . . . . ?
O00O P006 C03P C03Y -104.3(3) . . . . ?
O00O P006 C03P C051 67.0(4) . . . . ?
C00X C01S C02T C021 -178.0(2) . . . . ?
C00X C01S C02T C02J 1.4(3) . . . . ?
C00X C01Y C027 C02E 175.8(2) . . . . ?
C00X C01Y C027 C038 0.3(4) . . . . ?
C00Y C02L C02V C025 1.4(4) . . . . ?
C016 C01X C02D C032 -177.3(2) . . . . ?
C016 C01X C02R C030 -0.4(3) . . . . ?
C016 C01X C02R C037 177.8(2) . . . . ?
C016 C02S C030 C02R -2.5(3) . . . . ?
C016 C02S C034 C026 -1.8(4) . . . . ?
C019 C026 C034 C02S 0.3(4) . . . . ?
C01D C01Q C02X C01W 0.0(4) . . . . ?
C01D C02K C032 C02D -89.3(3) . . . . ?
C01D C02K C032 C02W 87.4(3) . . . . ?
C01F C01P C02B O00F 178.5(2) . . . . ?
C01F C01P C02B C021 1.9(4) . . . . ?
C01F C01P C02M C00Y 90.0(3) . . . . ?
C01F C01S C02T C021 1.2(4) . . . . ?
C01F C01S C02T C02J -179.4(2) . . . . ?
C01P C01F C01S C00X 178.6(2) . . . . ?
C01P C01F C01S C02T -0.3(4) . . . . ?
C01Q C01D C02K C032 -84.9(3) . . . . ?
C01Q C01D C02Z C01V 0.9(3) . . . . ?
C01S C00X C01Y C027 -177.2(2) . . . . ?
C01S C00X C02Q C020 178.4(2) . . . . ?
C01S C00X C02Q C02J 0.5(3) . . . . ?
C01S C01F C01P C02B -1.2(4) . . . . ?
C01S C01F C01P C02M -177.8(2) . . . . ?
C01T C01V C01W C02X -175.8(2) . . . . ?
C01T C01V C01W C03B 2.9(3) . . . . ?
C01T C01V C02Z C01D 175.1(2) . . . . ?
C01T C025 C02V C02L -1.5(4) . . . . ?
C01T C025 C03B C01W 3.5(3) . . . . ?
C01U C00Y C02L O00C -178.3(2) . . . . ?
C01U C00Y C02L C02V 0.2(4) . . . . ?
C01U C00Y C02M C01P -88.7(3) . . . . ?
C01U C01T C01V C01W 175.2(2) . . . . ?
C01U C01T C01V C02Z -1.9(4) . . . . ?
C01U C01T C025 C02V -0.1(4) . . . . ?
C01U C01T C025 C03B -178.3(2) . . . . ?
C01V C01T C01U C00Y -173.6(2) . . . . ?
C01V C01T C025 C02V 176.2(2) . . . . ?
C01V C01T C025 C03B -2.0(3) . . . . ?
C01V C01W C02X C01Q -0.8(4) . . . . ?
C01V C01W C03B C025 -3.9(3) . . . . ?
C01W C01V C02Z C01D -1.8(3) . . . . ?
C01X C016 C01Z C019 177.2(2) . . . . ?
C01X C016 C02S C030 2.4(3) . . . . ?
C01X C016 C02S C034 -176.4(2) . . . . ?
C01X C02D C032 C02K 176.5(2) . . . . ?
C01X C02D C032 C02W -0.3(3) . . . . ?
C01X C02R C030 C02S 1.7(3) . . . . ?
C01X C02R C037 C02W 0.2(4) . . . . ?
C01Y C00X C01S C01F -2.2(5) . . . . ?
C01Y C00X C01S C02T 176.8(3) . . . . ?
C01Y C00X C02Q C020 0.2(4) . . . . ?
C01Y C00X C02Q C02J -177.7(2) . . . . ?
C01Y C027 C02E C019 -85.9(3) . . . . ?
C01Y C027 C038 O00E 179.0(2) . . . . ?
C01Y C027 C038 C020 -2.0(4) . . . . ?
C01Z C016 C01X C02D -1.7(4) . . . . ?
C01Z C016 C01X C02R -179.8(2) . . . . ?
C01Z C016 C02S C030 -178.9(2) . . . . ?
C01Z C016 C02S C034 2.3(3) . . . . ?
C01Z C019 C026 O00D 179.87(19) . . . . ?
C01Z C019 C026 C034 0.8(3) . . . . ?
C01Z C019 C02E C027 87.9(3) . . . . ?
C025 C01T C01U C00Y 1.7(4) . . . . ?
C025 C01T C01V C01W -0.5(3) . . . . ?
C025 C01T C01V C02Z -177.7(2) . . . . ?
C026 C019 C01Z C016 -0.3(3) . . . . ?
C026 C019 C02E C027 -87.0(3) . . . . ?
C02B C01P C02M C00Y -86.4(3) . . . . ?
C02B C021 C02T C01S -0.5(4) . . . . ?
C02B C021 C02T C02J -179.7(3) . . . . ?
C02D C01X C02R C030 -178.7(2) . . . . ?
C02D C01X C02R C037 -0.5(4) . . . . ?
C02E C019 C01Z C016 -175.4(2) . . . . ?
C02E C019 C026 O00D -5.1(3) . . . . ?
C02E C019 C026 C034 175.8(2) . . . . ?
C02E C027 C038 O00E 3.5(4) . . . . ?
C02E C027 C038 C020 -177.5(2) . . . . ?
C02K C01D C01Q O00H -6.7(3) . . . . ?
C02K C01D C01Q C02X 176.9(2) . . . . ?
C02K C01D C02Z C01V -176.0(2) . . . . ?
C02L C00Y C01U C01T -1.8(3) . . . . ?
C02L C00Y C02M C01P 87.0(3) . . . . ?
C02M C00Y C01U C01T 174.1(2) . . . . ?
C02M C00Y C02L O00C 5.9(3) . . . . ?
C02M C00Y C02L C02V -175.6(2) . . . . ?
C02M C01P C02B O00F -4.9(4) . . . . ?
C02M C01P C02B C021 178.5(3) . . . . ?
C02Q C00X C01S C01F 179.8(3) . . . . ?
C02Q C00X C01S C02T -1.1(3) . . . . ?
C02Q C00X C01Y C027 0.6(4) . . . . ?
C02Q C020 C038 O00E -178.3(2) . . . . ?
C02Q C020 C038 C027 2.8(4) . . . . ?
C02Q C02J C02T C01S -1.1(3) . . . . ?
C02Q C02J C02T C021 178.2(3) . . . . ?
C02R C01X C02D C032 0.6(3) . . . . ?
C02S C016 C01X C02D 176.9(2) . . . . ?
C02S C016 C01X C02R -1.2(3) . . . . ?
C02S C016 C01Z C019 -1.2(3) . . . . ?
C02T C021 C02B O00F -177.7(2) . . . . ?
C02T C021 C02B C01P -1.1(4) . . . . ?
C02T C02J C02Q C00X 0.4(3) . . . . ?
C02T C02J C02Q C020 -177.3(3) . . . . ?
C02V C025 C03B C01W -174.4(3) . . . . ?
C02X C01W C03B C025 174.6(3) . . . . ?
C02Z C01D C01Q O00H 176.4(2) . . . . ?
C02Z C01D C01Q C02X 0.0(4) . . . . ?
C02Z C01D C02K C032 91.9(3) . . . . ?
C02Z C01V C01W C02X 1.7(4) . . . . ?
C02Z C01V C01W C03B -179.6(2) . . . . ?
C030 C02R C037 C02W 178.0(3) . . . . ?
C030 C02S C034 C026 179.6(2) . . . . ?
C032 C02W C037 C02R 0.0(4) . . . . ?
C034 C02S C030 C02R 176.2(2) . . . . ?
C037 C02R C030 C02S -176.3(3) . . . . ?
C037 C02W C032 C02D 0.0(4) . . . . ?
C037 C02W C032 C02K -176.8(2) . . . . ?
C038 C020 C02Q C00X -1.8(4) . . . . ?
C038 C020 C02Q C02J 175.7(2) . . . . ?
C038 C027 C02E C019 89.4(3) . . . . ?
C03B C01W C02X C01Q -179.2(2) . . . . ?
C03B C025 C02V C02L 176.3(3) . . . . ?
C03C P004 O00C C02L -168.3(2) . . . . ?
C03C P004 O00F C02B 165.02(19) . . . . ?
C03C C041 C04I C044 1.5(6) . . . . ?
C03C C04L C04W C044 -2.9(8) . . . . ?
C03G P005 O00D C026 164.2(2) . . . . ?
C03G P005 O00E C038 -164.29(19) . . . . ?
C03G C04K C050 C059 0.0(7) . . . . ?
C03G C04M C05C C059 0.2(9) . . . . ?
C03P P006 O00H C01Q 167.6(2) . . . . ?
C03P P006 O00K C02W -164.3(2) . . . . ?
C03P C03Y C04J C04X 0.3(5) . . . . ?
C03P C051 C058 C04X 1.3(9) . . . . ?
C03Y C03P C051 C058 -1.4(7) . . . . ?
C03Y C04J C04X C058 -0.3(7) . . . . ?
C041 C03C C04L C04W 3.3(7) . . . . ?
C04I C044 C04W C04L 1.7(8) . . . . ?
C04J C04X C058 C051 -0.5(9) . . . . ?
C04K C03G C04M C05C -0.5(7) . . . . ?
C04K C050 C059 C05C -0.3(8) . . . . ?
C04L C03C C041 C04I -2.6(6) . . . . ?
C04M C03G C04K C050 0.4(6) . . . . ?
C04W C044 C04I C041 -1.1(7) . . . . ?
C050 C059 C05C C04M 0.2(10) . . . . ?
C051 C03P C03Y C04J 0.6(6) . . . . ?
C03H C03J C03S C04F -179.0(3) . . . . ?
C03H C03J C048 C04C 179.2(3) . . . . ?
C03J C03S C04F C045 0.2(5) . . . . ?
C03J C048 C04C C045 -0.7(5) . . . . ?
C03S C03J C048 C04C -0.4(4) . . . . ?
C048 C03J C03S C04F 0.6(5) . . . . ?
C04C C045 C04F C03S -1.3(5) . . . . ?
C04C C045 C053 F04T 146.3(10) . . . . ?
C04C C045 C053 F052 -94.7(11) . . . . ?
C04C C045 C053 F056 21.9(10) . . . . ?
C04C C045 C053 F3 79.3(11) . . . . ?
C04C C045 C053 F4 -40(2) . . . . ?
C04C C045 C053 F7 -165.4(15) . . . . ?
C04F C045 C04C C048 1.5(5) . . . . ?
C04F C045 C053 F04T -36.0(12) . . . . ?
C04F C045 C053 F052 83.0(10) . . . . ?
C04F C045 C053 F056 -160.4(9) . . . . ?
C04F C045 C053 F3 -102.9(12) . . . . ?
C04F C045 C053 F4 137(2) . . . . ?
C04F C045 C053 F7 12.4(17) . . . . ?
C053 C045 C04C C048 179.2(4) . . . . ?
C053 C045 C04F C03S -179.1(4) . . . . ?
C03F C03I C03W C03K 1.2(4) . . . . ?
C03I C03F C03V C03N -1.4(4) . . . . ?
C03I C03F C047 F00Q 18.1(4) . . . . ?
C03I C03F C047 F00S -100.6(4) . . . . ?
C03I C03F C047 F02F 140.0(3) . . . . ?
C03K C03N C03V C03F 1.1(4) . . . . ?
C03N C03K C03W C03I -1.5(4) . . . . ?
C03V C03F C03I C03W 0.3(4) . . . . ?
C03V C03F C047 F00Q -163.3(3) . . . . ?
C03V C03F C047 F00S 77.9(4) . . . . ?
C03V C03F C047 F02F -41.4(5) . . . . ?
C03W C03K C03N C03V 0.4(4) . . . . ?
C047 C03F C03I C03W 178.8(3) . . . . ?
C047 C03F C03V C03N -180.0(3) . . . . ?
C04A C03K C03N C03V -178.4(3) . . . . ?
C04A C03K C03W C03I 177.2(3) . . . . ?
C03M C03O C03X C043 -0.6(5) . . . . ?
C03M C040 C04E C043 -1.3(6) . . . . ?
C03O C03M C040 C04E -0.4(5) . . . . ?
C03O C03M C04H F00R 61.5(4) . . . . ?
C03O C03M C04H F01I -55.6(4) . . . . ?
C03O C03M C04H F02U -178.1(3) . . . . ?
C03O C03X C043 C04E -1.2(5) . . . . ?
C03O C03X C043 C04U 178.4(3) . . . . ?
C03X C043 C04E C040 2.2(6) . . . . ?
C040 C03M C03O C03X 1.4(5) . . . . ?
C040 C03M C04H F00R -117.4(4) . . . . ?
C040 C03M C04H F01I 125.5(4) . . . . ?
C040 C03M C04H F02U 3.1(5) . . . . ?
C04H C03M C03O C03X -177.5(3) . . . . ?
C04H C03M C040 C04E 178.4(3) . . . . ?
C04U C043 C04E C040 -177.5(4) . . . . ?
C04G C04N C04P C04Q 1.1(6) . . . . ?
C04G C04N C04P C054 -177.4(4) . . . . ?
C04G C04Z C057 F03Z -124.4(6) . . . . ?
C04G C04Z C057 F04Y -3.7(7) . . . . ?
C04G C04Z C057 F055 113.9(6) . . . . ?
C04N C04G C04Z C04R -0.9(6) . . . . ?
C04N C04G C04Z C057 -178.5(4) . . . . ?
C04N C04P C04Q C04R 0.4(6) . . . . ?
C04P C04Q C04R C04Z -2.3(6) . . . . ?
C04Q C04R C04Z C04G 2.5(6) . . . . ?
C04Q C04R C04Z C057 -179.8(4) . . . . ?
C04R C04Z C057 F03Z 57.9(7) . . . . ?
C04R C04Z C057 F04Y 178.7(5) . . . . ?
C04R C04Z C057 F055 -63.8(7) . . . . ?
C04Z C04G C04N C04P -0.9(7) . . . . ?
C054 C04P C04Q C04R 179.0(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_G29_F[3]A1-[P(O)Ph]3_4Chloro3fluorobenzylamine
_database_code_depnum_ccdc_archive 'CCDC 2359297'
loop_
_audit_author_name
_audit_author_address
'heng li'
;Nanjing university
China
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2024-05-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
G29_F[3]A1-[P(O)Ph]3_4-Chloro-3-fluorobenzylamine
_chemical_formula_moiety         
'C60 H39 O9 P3, 2.669(C7 H7 Cl F N), 0.331(C7 H4 Cl F N), H2 O'
_chemical_formula_sum            'C81 H60.99 Cl3 F3 N3 O10 P3'
_chemical_formula_weight         1492.57
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5682(3)
_cell_length_b                   14.6203(3)
_cell_length_c                   18.9481(4)
_cell_angle_alpha                74.0480(10)
_cell_angle_beta                 73.7440(10)
_cell_angle_gamma                80.8830(10)
_cell_volume                     3455.97(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      3.41
_shelx_estimated_absorpt_T_max   0.739
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    2.473
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1059 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.7930.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1542
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41610
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.214
_diffrn_reflns_theta_min         2.504
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10601
_reflns_number_total             12546
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.034
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         12546
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.145
_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)+(0.1399P)²+4.0370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2250
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N02W-C024 = N02R_$1-C01Z_$1
 1.465 with sigma of 0.02
 N2-C8
 1.465 with sigma of 0.005
 N2A-C8A
 1.46 with sigma of 0.01
 F3A-C4A
 1.35 with sigma of 0.01
 H1B_$2-H1B
 2.1 with sigma of 0.01
 H02N-H02I
 2.1 with sigma of 0.01
3. Rigid bond restraints
 C02G, C02G, C02J, C02J
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C01Z, C02D, C024, C02I, C02N, N02R, N02W
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C02J, C02N
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl00
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C02J, C02M, C02G, F01O, Cl00
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C6A \\sim C13A \\sim C4A \\sim C7A \\sim C14A \\sim C8A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
C6A \\sim C8A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
CXE \\sim C14A \\sim C6A: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C01Z \\sim C02D \\sim C024 \\sim C02I \\sim C02N \\sim N02R \\sim N02W: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C02J \\sim C02M \\sim C02G \\sim F01O: within 2A with sigma of 0.0045 and sigma
for terminal atoms of 0.009 within 2A
Uanis(C02G) \\sim Ueq, Uanis(C02G) \\sim Ueq, Uanis(C02J) \\sim Ueq,
Uanis(C02J) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C02J) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C14A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C13A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(CXE) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C01Z) \\sim Ueq, Uanis(C02D) \\sim Ueq, Uanis(C024) \\sim Ueq,
Uanis(C02I) \\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(N02R) \\sim Ueq,
Uanis(N02W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02J) \\sim Ueq, Uanis(C02N) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(Cl00) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C02M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C13A)=Sof(C4A)=Sof(C7A)=Sof(C14A)=Sof(H14A)=Sof(CXE)=Sof(HXE)=Sof(C6A)=
 Sof(Cl1A)=Sof(F3A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(N2A)=1-FVAR(1)
 Sof(Cl1)=Sof(N2)=Sof(H2A)=Sof(H2B)=Sof(F3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=FVAR(1)
6.a Free rotating group:
 O1(H1A,H1B)
6.b Rotating group:
 N02R(H02B,H02D)
6.c Secondary CH2 refined with riding coordinates:
 C01B(H01A,H01B), C01C(H01C,H01D), C01D(H01E,H01F), C01I(H01I,H01J), C01K(H01K,
 H01L), C01N(H01N,H01O), C01Z(H01P,H01S), C024(H02F,H02G), C8(H8A,H8B),
 C8A(H8AA,H8AB)
6.d Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00L(H00L), C00N(H00N), C00Q(H00Q), C00S(H00S),
 C00V(H00V), C00W(H00W), C00Z(H00Z), C01F(H01G), C01G(H01H), C01L(H01M),
 C01Q(H01Q), C01R(H01R), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C020(H020), C021(H021), C025(H025), C028(H028),
 C029(H029), C02A(H02A), C02C(H02C), C02E(H02E), C02H(H02H), C02J(H02J),
 C02K(H02K), C02N(H02N), C02O(H02O), C5(H5), C13(H13), C14(H14), C14A(H14A),
 CXE(HXE)
6.e Fitted hexagon refined as free rotating group:
 C13A(C4A,C7A,C14A,CXE,C6A)
6.f X=CH2 refined with riding coordinates:
 N02W(H02I,H02L), N2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_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
P001 P 0.53405(6) 0.41517(5) 0.40098(4) 0.02714(19) Uani 1 1 d . . . . .
P002 P 0.33807(6) 1.01570(5) -0.06280(4) 0.0297(2) Uani 1 1 d . . . . .
P003 P -0.22819(6) 0.88754(6) 0.49587(5) 0.0367(2) Uani 1 1 d . . . . .
Cl04 Cl -0.06487(13) 1.53335(14) -0.23926(9) 0.0979(5) Uani 1 1 d . . . . .
Cl00 Cl 0.81245(16) 0.31585(16) 0.17771(11) 0.1201(6) Uani 1 1 d . U . . .
O007 O 0.39298(17) 0.91721(15) -0.08025(12) 0.0332(5) Uani 1 1 d . . . . .
O008 O 0.54410(17) 0.51405(15) 0.39954(13) 0.0335(5) Uani 1 1 d . . . . .
O009 O -0.21017(16) 0.77554(15) 0.52834(13) 0.0342(5) Uani 1 1 d . . . . .
O00A O 0.42535(16) 0.37760(15) 0.44888(12) 0.0301(5) Uani 1 1 d . . . . .
O00B O 0.22057(16) 1.01640(15) -0.06394(12) 0.0328(5) Uani 1 1 d . . . . .
O00C O 0.55141(16) 0.39732(15) 0.31878(12) 0.0311(5) Uani 1 1 d . . . . .
O00D O 0.35110(18) 1.03150(17) 0.00686(12) 0.0384(5) Uani 1 1 d . . . . .
O00E O -0.26585(17) 0.90255(17) 0.42062(13) 0.0408(6) Uani 1 1 d . . . . .
O00F O -0.1402(2) 0.93986(19) 0.48540(19) 0.0579(8) Uani 1 1 d . . . . .
C00G C 0.1482(2) 0.5418(2) 0.44291(17) 0.0270(6) Uani 1 1 d . . . . .
C00H C 0.1957(2) 0.5366(2) 0.50126(17) 0.0289(6) Uani 1 1 d . . . . .
C00I C -0.0228(2) 0.6280(2) 0.41425(17) 0.0281(6) Uani 1 1 d . . . . .
H00I H -0.0140 0.6053 0.3703 0.034 Uiso 1 1 calc R U . . .
C00J C 0.3165(2) 0.7008(2) 0.06890(16) 0.0289(6) Uani 1 1 d . . . . .
H00J H 0.2588 0.6642 0.0923 0.035 Uiso 1 1 calc R U . . .
C00K C 0.5321(2) 0.5978(2) 0.15660(17) 0.0308(6) Uani 1 1 d . . . . .
C00L C 0.1929(2) 0.4936(2) 0.38729(16) 0.0271(6) Uani 1 1 d . . . . .
H00L H 0.1595 0.4976 0.3485 0.033 Uiso 1 1 calc R U . . .
C00M C 0.5100(2) 0.4651(2) 0.26334(17) 0.0286(6) Uani 1 1 d . . . . .
C00N C 0.2889(2) 0.4829(2) 0.50291(17) 0.0292(6) Uani 1 1 d . . . . .
H00N H 0.3219 0.4783 0.5420 0.035 Uiso 1 1 calc R U . . .
C00O C 0.0081(2) 0.9113(2) 0.13649(17) 0.0292(6) Uani 1 1 d . . . . .
C00P C 0.4311(2) 0.5936(2) 0.15355(17) 0.0295(6) Uani 1 1 d . . . . .
C00Q C 0.5725(2) 0.5325(2) 0.21192(18) 0.0315(6) Uani 1 1 d . . . . .
H00Q H 0.6412 0.5339 0.2145 0.038 Uiso 1 1 calc R U . . .
C00R C 0.3964(2) 0.8343(2) -0.02008(16) 0.0304(6) Uani 1 1 d . . . . .
C00S C 0.0874(2) 1.0450(2) 0.04241(17) 0.0317(6) Uani 1 1 d . . . . .
H00S H 0.0936 1.1117 0.0233 0.038 Uiso 1 1 calc R U . . .
C00T C 0.0397(2) 0.6353(2) 0.52019(17) 0.0298(6) Uani 1 1 d . . . . .
C00U C 0.3099(2) 0.7823(2) 0.01084(16) 0.0291(6) Uani 1 1 d . . . . .
C00V C 0.0681(2) 0.8477(2) 0.09590(17) 0.0302(6) Uani 1 1 d . . . . .
H00V H 0.0602 0.7813 0.1140 0.036 Uiso 1 1 calc R U . . .
C00W C 0.4877(2) 0.8083(2) 0.00214(17) 0.0320(6) Uani 1 1 d . . . . .
H00W H 0.5448 0.8458 -0.0206 0.038 Uiso 1 1 calc R U . . .
C00X C 0.2869(2) 0.4389(2) 0.38746(17) 0.0272(6) Uani 1 1 d . . . . .
C00Y C 0.3323(2) 0.4361(2) 0.44570(17) 0.0279(6) Uani 1 1 d . . . . .
C00Z C 0.3699(2) 0.5249(2) 0.20550(17) 0.0289(6) Uani 1 1 d . . . . .
H00Z H 0.3016 0.5227 0.2026 0.035 Uiso 1 1 calc R U . . .
C010 C 0.0510(2) 0.6027(2) 0.45533(17) 0.0276(6) Uani 1 1 d . . . . .
C011 C -0.1031(2) 0.9821(2) 0.22946(18) 0.0341(7) Uani 1 1 d . . . . .
C012 C 0.0166(2) 1.0097(2) 0.10983(17) 0.0307(6) Uani 1 1 d . . . . .
C013 C 0.6191(2) 0.3220(2) 0.44111(18) 0.0314(6) Uani 1 1 d . . . . .
C014 C 0.1481(2) 0.9804(2) 0.00410(17) 0.0301(6) Uani 1 1 d . . . . .
C015 C -0.0656(2) 0.8939(2) 0.21112(17) 0.0308(6) Uani 1 1 d . . . . .
C016 C 0.4091(2) 0.4592(2) 0.26183(17) 0.0282(6) Uani 1 1 d . . . . .
C017 C -0.1108(2) 0.6875(2) 0.43773(17) 0.0285(6) Uani 1 1 d . . . . .
C018 C 0.4930(2) 0.7258(2) 0.05867(18) 0.0320(6) Uani 1 1 d . . . . .
C019 C 0.4064(2) 0.6728(2) 0.09256(16) 0.0292(6) Uani 1 1 d . . . . .
C01A C -0.1629(2) 0.8111(2) 0.33325(18) 0.0316(7) Uani 1 1 d . . . . .
C01B C 0.5810(2) 0.6789(2) 0.09418(18) 0.0343(7) Uani 1 1 d . . . . .
H01A H 0.6056 0.7238 0.1149 0.041 Uiso 1 1 calc R U . . .
H01B H 0.6394 0.6548 0.0571 0.041 Uiso 1 1 calc R U . . .
C01C C 0.2115(2) 0.8137(2) -0.01489(17) 0.0315(6) Uani 1 1 d . . . . .
H01C H 0.1756 0.7568 -0.0079 0.038 Uiso 1 1 calc R U . . .
H01D H 0.2287 0.8455 -0.0696 0.038 Uiso 1 1 calc R U . . .
C01D C -0.1902(2) 0.7190(2) 0.39124(18) 0.0315(6) Uani 1 1 d . . . . .
H01E H -0.1917 0.6690 0.3654 0.038 Uiso 1 1 calc R U . . .
H01F H -0.2594 0.7284 0.4249 0.038 Uiso 1 1 calc R U . . .
C01E C -0.1189(2) 0.7199(2) 0.50149(18) 0.0301(6) Uani 1 1 d . . . . .
C01F C -0.0462(2) 0.6954(2) 0.54359(18) 0.0323(6) Uani 1 1 d . . . . .
H01G H -0.0547 0.7189 0.5872 0.039 Uiso 1 1 calc R U . . .
C01G C -0.0963(2) 0.8092(2) 0.26254(17) 0.0308(6) Uani 1 1 d . . . . .
H01H H -0.0719 0.7499 0.2495 0.037 Uiso 1 1 calc R U . . .
C01H C 0.3872(2) 1.0998(2) -0.14881(17) 0.0327(7) Uani 1 1 d . . . . .
C01I C 0.1296(2) 0.5946(2) 0.55520(19) 0.0345(7) Uani 1 1 d . . . . .
H01I H 0.1064 0.5537 0.6069 0.041 Uiso 1 1 calc R U . . .
H01J H 0.1673 0.6460 0.5575 0.041 Uiso 1 1 calc R U . . .
C01J C 0.1400(2) 0.8816(2) 0.02841(17) 0.0295(6) Uani 1 1 d . . . . .
C01K C 0.3401(2) 0.3908(2) 0.32384(17) 0.0289(6) Uani 1 1 d . . . . .
H01K H 0.2881 0.3728 0.3035 0.035 Uiso 1 1 calc R U . . .
H01L H 0.3817 0.3319 0.3431 0.035 Uiso 1 1 calc R U . . .
C01L C -0.1694(3) 0.9852(2) 0.2991(2) 0.0388(7) Uani 1 1 d . . . . .
H01M H -0.1952 1.0445 0.3118 0.047 Uiso 1 1 calc R U . . .
F01M F 0.1417(3) 1.4360(3) -0.25946(19) 0.1078(12) Uani 1 1 d . . . . .
C01N C -0.0550(3) 1.0628(2) 0.16530(18) 0.0364(7) Uani 1 1 d . . . . .
H01N H -0.1079 1.1059 0.1425 0.044 Uiso 1 1 calc R U . . .
H01O H -0.0164 1.1005 0.1830 0.044 Uiso 1 1 calc R U . . .
F01O F 0.7502(3) 0.4634(3) 0.0581(2) 0.1121(11) Uani 1 1 d . U . . .
C01P C -0.1974(2) 0.8995(2) 0.34999(18) 0.0360(7) Uani 1 1 d . . . . .
C01Q C 0.4901(3) 1.1175(2) -0.1655(2) 0.0400(8) Uani 1 1 d . . . . .
H01Q H 0.5335 1.0801 -0.1347 0.048 Uiso 1 1 calc R U . . .
C01R C 0.5295(3) 1.1904(3) -0.2279(2) 0.0464(9) Uani 1 1 d . . . . .
H01R H 0.5998 1.2022 -0.2395 0.056 Uiso 1 1 calc R U . . .
C01S C -0.3438(3) 0.9161(2) 0.5617(2) 0.0403(8) Uani 1 1 d . . . . .
C01T C 0.6915(3) 0.2677(3) 0.3978(2) 0.0438(8) Uani 1 1 d . . . . .
H01T H 0.6965 0.2790 0.3452 0.053 Uiso 1 1 calc R U . . .
C01U C 0.3258(3) 1.1547(3) -0.1948(2) 0.0465(9) Uani 1 1 d . . . . .
H01U H 0.2557 1.1428 -0.1843 0.056 Uiso 1 1 calc R U . . .
C01V C 0.4671(3) 1.2449(3) -0.2721(2) 0.0443(8) Uani 1 1 d . . . . .
H01V H 0.4939 1.2951 -0.3140 0.053 Uiso 1 1 calc R U . . .
C01W C 0.7563(3) 0.1970(3) 0.4317(3) 0.0500(9) Uani 1 1 d . . . . .
H01W H 0.8052 0.1591 0.4023 0.060 Uiso 1 1 calc R U . . .
C01X C 0.6147(3) 0.3073(3) 0.5172(2) 0.0496(9) Uani 1 1 d . . . . .
H01X H 0.5663 0.3452 0.5468 0.060 Uiso 1 1 calc R U . . .
C01Y C 0.7503(3) 0.1814(3) 0.5075(3) 0.0556(10) Uani 1 1 d . . . . .
H01Y H 0.7940 0.1319 0.5306 0.067 Uiso 1 1 calc R U . . .
C01Z C 0.1391(4) 1.3017(4) -0.0068(3) 0.0739(12) Uani 1 1 d . U . . .
H01P H 0.2045 1.3303 -0.0166 0.089 Uiso 1 1 calc R U . . .
H01S H 0.1572 1.2375 -0.0170 0.089 Uiso 1 1 calc R U . . .
C020 C 0.3659(3) 1.2272(3) -0.2563(2) 0.0512(9) Uani 1 1 d . . . . .
H020 H 0.3231 1.2647 -0.2875 0.061 Uiso 1 1 calc R U . . .
C021 C -0.4396(3) 0.8969(4) 0.5592(2) 0.0602(11) Uani 1 1 d . . . . .
H021 H -0.4450 0.8664 0.5223 0.072 Uiso 1 1 calc R U . . .
C023 C -0.0086(4) 1.4633(3) -0.1677(3) 0.0628(11) Uani 1 1 d . . . . .
C024 C 0.4251(6) 0.3789(5) 0.0852(4) 0.0956(12) Uani 1 1 d D U . . .
H02F H 0.4428 0.3780 0.0310 0.115 Uiso 1 1 calc R U . . .
H02G H 0.3997 0.4454 0.0882 0.115 Uiso 1 1 calc R U . . .
C025 C 0.6813(4) 0.2372(4) 0.5501(2) 0.0694(14) Uani 1 1 d . . . . .
H025 H 0.6791 0.2277 0.6022 0.083 Uiso 1 1 calc R U . . .
C028 C -0.0610(4) 1.4493(4) -0.0933(3) 0.0653(12) Uani 1 1 d . . . . .
H028 H -0.1301 1.4760 -0.0799 0.078 Uiso 1 1 calc R U . . .
C029 C -0.3360(4) 0.9576(4) 0.6168(3) 0.0726(14) Uani 1 1 d . . . . .
H029 H -0.2706 0.9696 0.6195 0.087 Uiso 1 1 calc R U . . .
C02A C -0.0139(4) 1.3964(4) -0.0373(3) 0.0669(12) Uani 1 1 d . . . . .
H02A H -0.0496 1.3878 0.0146 0.080 Uiso 1 1 calc R U . . .
C02B C 0.0902(4) 1.4227(4) -0.1866(3) 0.0662(12) Uani 1 1 d . . . . .
C02C C 0.1387(4) 1.3678(4) -0.1334(3) 0.0763(14) Uani 1 1 d . . . . .
H02C H 0.2065 1.3384 -0.1478 0.092 Uiso 1 1 calc R U . . .
C02D C 0.0865(4) 1.3559(4) -0.0578(3) 0.0725(12) Uani 1 1 d . U . . .
C02E C -0.5197(4) 0.9640(4) 0.6650(3) 0.0857(18) Uani 1 1 d . . . . .
H02E H -0.5804 0.9806 0.7003 0.103 Uiso 1 1 calc R U . . .
C02G C 0.6779(6) 0.4011(5) 0.0940(4) 0.0921(10) Uani 1 1 d . U . . .
C02H C -0.5271(4) 0.9223(5) 0.6107(3) 0.0779(16) Uani 1 1 d . . . . .
H02H H -0.5929 0.9107 0.6083 0.093 Uiso 1 1 calc R U . . .
C02I C 0.5124(6) 0.3573(5) 0.1085(4) 0.0994(13) Uani 1 1 d . U . . .
C02J C 0.6239(8) 0.2643(7) 0.1895(5) 0.1293(13) Uani 1 1 d . U . . .
H02J H 0.6367 0.2119 0.2294 0.155 Uiso 1 1 calc R U . . .
C02K C 0.5897(6) 0.4167(5) 0.0725(4) 0.0898(19) Uani 1 1 d . . . . .
H02K H 0.5804 0.4695 0.0319 0.108 Uiso 1 1 calc R U . . .
C02M C 0.6969(6) 0.3268(5) 0.1523(4) 0.0990(10) Uani 1 1 d . U . . .
C02N C 0.5350(6) 0.2763(5) 0.1702(4) 0.1008(13) Uani 1 1 d . U . . .
H02N H 0.4848 0.2321 0.1967 0.121 Uiso 1 1 calc DR U . . .
C02O C -0.4265(6) 0.9820(5) 0.6692(4) 0.100(2) Uani 1 1 d . . . . .
H02O H -0.4222 1.0110 0.7072 0.120 Uiso 1 1 calc R U . . .
N02R N 0.0895(6) 1.2899(5) 0.0714(3) 0.1195(19) Uani 1 1 d . U . . .
H02B H 0.0294 1.2673 0.0810 0.143 Uiso 1 1 d R U . . .
H02D H 0.1279 1.2496 0.0989 0.143 Uiso 1 1 d R U . . .
N02W N 0.3438(5) 0.3221(6) 0.1229(5) 0.158(3) Uani 1 1 d D U . . .
H02I H 0.3505 0.2733 0.1611 0.190 Uiso 1 1 calc DR U . . .
H02L H 0.2858 0.3351 0.1085 0.190 Uiso 1 1 calc R U . . .
Cl1 Cl -0.19289(13) 1.27326(11) 0.73492(10) 0.0617(6) Uani 0.669(4) 1 d . . P A
1
N2 N -0.1188(12) 0.8076(8) 0.7175(6) 0.125(5) Uani 0.669(4) 1 d D . P A 1
H2A H -0.0842 0.8404 0.6737 0.150 Uiso 0.669(4) 1 calc R U P A 1
H2B H -0.1190 0.7454 0.7259 0.150 Uiso 0.669(4) 1 calc R U P A 1
F3 F -0.0800(4) 1.1624(4) 0.6265(3) 0.0926(15) Uani 0.669(4) 1 d . . P A 1
C4 C -0.1295(8) 1.1057(8) 0.6879(6) 0.072(3) Uani 0.669(4) 1 d . . P A 1
C5 C -0.2298(8) 0.9979(9) 0.8170(6) 0.070(3) Uani 0.669(4) 1 d . . P A 1
H5 H -0.2672 0.9597 0.8629 0.083 Uiso 0.669(4) 1 calc R U P A 1
C6 C -0.1755(10) 0.9540(7) 0.7633(7) 0.079(3) Uani 0.669(4) 1 d . . P A 1
C7 C -0.1872(5) 1.1532(6) 0.7473(4) 0.0538(16) Uani 0.669(4) 1 d . . P A 1
C8 C -0.1758(8) 0.8564(5) 0.7764(4) 0.079(3) Uani 0.669(4) 1 d D . P A 1
H8A H -0.2486 0.8421 0.7895 0.095 Uiso 0.669(4) 1 calc R U P A 1
H8B H -0.1494 0.8267 0.8219 0.095 Uiso 0.669(4) 1 calc R U P A 1
C13 C -0.1223(6) 1.0089(6) 0.6965(5) 0.069(2) Uani 0.669(4) 1 d . . P A 1
H13 H -0.0815 0.9804 0.6571 0.083 Uiso 0.669(4) 1 calc R U P A 1
C14 C -0.2351(6) 1.0896(6) 0.8110(4) 0.0607(17) Uani 0.669(4) 1 d . . P A 1
H14 H -0.2744 1.1135 0.8532 0.073 Uiso 0.669(4) 1 calc R U P A 1
C13A C -0.2211(10) 1.0210(9) 0.8037(6) 0.068(7) Uani 0.331(4) 1 d G U P A 2
C4A C -0.1817(12) 0.9354(7) 0.7836(7) 0.067(6) Uani 0.331(4) 1 d DG U P A 2
C7A C -0.1086(9) 0.9357(5) 0.7154(7) 0.067(3) Uani 0.331(4) 1 d G U P A 2
C14A C -0.0750(7) 1.0215(7) 0.6674(5) 0.0403(18) Uani 0.331(4) 1 d G U P A 2
H14A H -0.0251 1.0216 0.6208 0.048 Uiso 0.331(4) 1 calc R U P A 2
CXE C -0.1144(9) 1.1070(5) 0.6875(6) 0.0394(18) Uani 0.331(4) 1 d G U P A 2
HXE H -0.0914 1.1657 0.6546 0.047 Uiso 0.331(4) 1 calc R U P A 2
C6A C -0.1875(9) 1.1068(7) 0.7556(6) 0.0386(18) Uani 0.331(4) 1 d G U P A 2
Cl1A Cl -0.0542(6) 0.8255(6) 0.6962(5) 0.120(3) Uani 0.331(4) 1 d . . P A 2
F3A F -0.2241(10) 0.8581(6) 0.8328(7) 0.099(4) Uani 0.331(4) 1 d D . P A 2
C8A C -0.2233(7) 1.1880(7) 0.7801(5) 0.0291(18) Uani 0.331(4) 1 d D U P A 2
H8AA H -0.2686 1.2325 0.7506 0.035 Uiso 0.331(4) 1 calc R U P A 2
H8AB H -0.1685 1.2216 0.7849 0.035 Uiso 0.331(4) 1 calc R U P A 2
N2A N -0.2797(11) 1.1299(10) 0.8530(6) 0.080(4) Uani 0.331(4) 1 d D . P A 2
O1 O 0.9878(6) 0.0820(5) 0.4473(5) 0.157(2) Uani 1 1 d G . . . .
H1A H 0.9756 0.1053 0.4029 0.235 Uiso 1 1 d G U . . .
H1B H 0.9464 0.0371 0.4693 0.235 Uiso 1 1 d DG 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
P001 O008 1.466(2) . ?
P001 O00A 1.592(2) . ?
P001 O00C 1.596(2) . ?
P001 C013 1.786(3) . ?
P002 O007 1.588(2) . ?
P002 O00B 1.599(2) . ?
P002 O00D 1.462(2) . ?
P002 C01H 1.778(3) . ?
P003 O009 1.588(2) . ?
P003 O00E 1.595(3) . ?
P003 O00F 1.458(3) . ?
P003 C01S 1.782(3) . ?
Cl04 C023 1.743(5) . ?
Cl00 C02M 1.737(8) . ?
O007 C00R 1.423(4) . ?
O009 C01E 1.417(3) . ?
O00A C00Y 1.414(3) . ?
O00B C014 1.410(4) . ?
O00C C00M 1.408(4) . ?
O00E C01P 1.407(4) . ?
C00G C00H 1.407(4) . ?
C00G C00L 1.375(4) . ?
C00G C010 1.469(4) . ?
C00H C00N 1.382(4) . ?
C00H C01I 1.514(4) . ?
C00I H00I 0.9500 . ?
C00I C010 1.381(4) . ?
C00I C017 1.402(4) . ?
C00J H00J 0.9500 . ?
C00J C00U 1.393(4) . ?
C00J C019 1.381(4) . ?
C00K C00P 1.400(4) . ?
C00K C00Q 1.384(4) . ?
C00K C01B 1.512(4) . ?
C00L H00L 0.9500 . ?
C00L C00X 1.395(4) . ?
C00M C00Q 1.384(4) . ?
C00M C016 1.394(4) . ?
C00N H00N 0.9500 . ?
C00N C00Y 1.384(4) . ?
C00O C00V 1.386(4) . ?
C00O C012 1.399(4) . ?
C00O C015 1.468(4) . ?
C00P C00Z 1.390(4) . ?
C00P C019 1.465(4) . ?
C00Q H00Q 0.9500 . ?
C00R C00U 1.396(4) . ?
C00R C00W 1.383(5) . ?
C00S H00S 0.9500 . ?
C00S C012 1.389(4) . ?
C00S C014 1.376(4) . ?
C00T C010 1.398(4) . ?
C00T C01F 1.388(4) . ?
C00T C01I 1.513(4) . ?
C00U C01C 1.509(4) . ?
C00V H00V 0.9500 . ?
C00V C01J 1.393(4) . ?
C00W H00W 0.9500 . ?
C00W C018 1.383(4) . ?
C00X C00Y 1.395(4) . ?
C00X C01K 1.512(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C016 1.391(4) . ?
C011 C015 1.407(4) . ?
C011 C01L 1.381(5) . ?
C011 C01N 1.519(4) . ?
C012 C01N 1.513(4) . ?
C013 C01T 1.388(5) . ?
C013 C01X 1.384(5) . ?
C014 C01J 1.402(4) . ?
C015 C01G 1.389(4) . ?
C016 C01K 1.514(4) . ?
C017 C01D 1.516(4) . ?
C017 C01E 1.385(4) . ?
C018 C019 1.408(4) . ?
C018 C01B 1.512(4) . ?
C01A C01D 1.508(4) . ?
C01A C01G 1.395(4) . ?
C01A C01P 1.393(5) . ?
C01B H01A 0.9900 . ?
C01B H01B 0.9900 . ?
C01C H01C 0.9900 . ?
C01C H01D 0.9900 . ?
C01C C01J 1.516(4) . ?
C01D H01E 0.9900 . ?
C01D H01F 0.9900 . ?
C01E C01F 1.382(4) . ?
C01F H01G 0.9500 . ?
C01G H01H 0.9500 . ?
C01H C01Q 1.393(5) . ?
C01H C01U 1.381(5) . ?
C01I H01I 0.9900 . ?
C01I H01J 0.9900 . ?
C01K H01K 0.9900 . ?
C01K H01L 0.9900 . ?
C01L H01M 0.9500 . ?
C01L C01P 1.388(5) . ?
F01M C02B 1.338(6) . ?
C01N H01N 0.9900 . ?
C01N H01O 0.9900 . ?
F01O C02G 1.349(8) . ?
C01Q H01Q 0.9500 . ?
C01Q C01R 1.397(5) . ?
C01R H01R 0.9500 . ?
C01R C01V 1.368(6) . ?
C01S C021 1.389(6) . ?
C01S C029 1.377(6) . ?
C01T H01T 0.9500 . ?
C01T C01W 1.385(5) . ?
C01U H01U 0.9500 . ?
C01U C020 1.387(5) . ?
C01V H01V 0.9500 . ?
C01V C020 1.371(6) . ?
C01W H01W 0.9500 . ?
C01W C01Y 1.372(6) . ?
C01X H01X 0.9500 . ?
C01X C025 1.388(5) . ?
C01Y H01Y 0.9500 . ?
C01Y C025 1.376(6) . ?
C01Z H01P 0.9900 . ?
C01Z H01S 0.9900 . ?
C01Z C02D 1.363(7) . ?
C01Z N02R 1.420(7) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C02H 1.383(6) . ?
C023 C028 1.365(7) . ?
C023 C02B 1.368(7) . ?
C024 H02F 0.9900 . ?
C024 H02G 0.9900 . ?
C024 C02I 1.340(10) . ?
C024 N02W 1.393(8) . ?
C025 H025 0.9500 . ?
C028 H028 0.9500 . ?
C028 C02A 1.379(7) . ?
C029 H029 0.9500 . ?
C029 C02O 1.412(7) . ?
C02A H02A 0.9500 . ?
C02A C02D 1.390(8) . ?
C02B C02C 1.360(7) . ?
C02C H02C 0.9500 . ?
C02C C02D 1.385(8) . ?
C02E H02E 0.9500 . ?
C02E C02H 1.365(9) . ?
C02E C02O 1.360(9) . ?
C02G C02K 1.336(9) . ?
C02G C02M 1.370(10) . ?
C02H H02H 0.9500 . ?
C02I C02K 1.372(10) . ?
C02I C02N 1.479(10) . ?
C02J H02J 0.9500 . ?
C02J C02M 1.362(11) . ?
C02J C02N 1.329(11) . ?
C02K H02K 0.9500 . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
N02R H02B 0.8810 . ?
N02R H02D 0.8808 . ?
N02W H02I 0.8800 . ?
N02W H02L 0.8800 . ?
Cl1 C7 1.698(8) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C8 1.459(5) . ?
F3 C4 1.304(11) . ?
C4 C7 1.459(13) . ?
C4 C13 1.371(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.335(13) . ?
C5 C14 1.305(13) . ?
C6 C8 1.380(12) . ?
C6 C13 1.371(15) . ?
C7 C14 1.371(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C13A C4A 1.3900 . ?
C13A C6A 1.3900 . ?
C4A C7A 1.3900 . ?
C4A F3A 1.344(8) . ?
C7A C14A 1.3900 . ?
C7A Cl1A 1.751(11) . ?
C14A H14A 0.9500 . ?
C14A CXE 1.3900 . ?
CXE HXE 0.9500 . ?
CXE C6A 1.3900 . ?
C6A C8A 1.362(12) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A N2A 1.478(9) . ?
O1 H1A 0.8697 . ?
O1 H1B 0.8702 . ?

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
O008 P001 O00A 114.28(12) . . ?
O008 P001 O00C 113.48(12) . . ?
O008 P001 C013 118.91(14) . . ?
O00A P001 O00C 106.08(12) . . ?
O00A P001 C013 100.57(13) . . ?
O00C P001 C013 101.73(13) . . ?
O007 P002 O00B 105.53(12) . . ?
O007 P002 C01H 102.49(13) . . ?
O00B P002 C01H 102.44(13) . . ?
O00D P002 O007 113.75(13) . . ?
O00D P002 O00B 114.08(13) . . ?
O00D P002 C01H 117.05(14) . . ?
O009 P003 O00E 106.68(13) . . ?
O009 P003 C01S 101.26(14) . . ?
O00E P003 C01S 102.50(15) . . ?
O00F P003 O009 114.28(15) . . ?
O00F P003 O00E 113.85(17) . . ?
O00F P003 C01S 116.75(18) . . ?
C00R O007 P002 120.37(18) . . ?
C01E O009 P003 123.38(19) . . ?
C00Y O00A P001 121.43(18) . . ?
C014 O00B P002 119.30(19) . . ?
C00M O00C P001 120.26(18) . . ?
C01P O00E P003 122.8(2) . . ?
C00H C00G C010 108.4(3) . . ?
C00L C00G C00H 121.0(3) . . ?
C00L C00G C010 130.7(3) . . ?
C00G C00H C01I 110.0(3) . . ?
C00N C00H C00G 120.0(3) . . ?
C00N C00H C01I 130.0(3) . . ?
C010 C00I H00I 120.2 . . ?
C010 C00I C017 119.6(3) . . ?
C017 C00I H00I 120.2 . . ?
C00U C00J H00J 119.9 . . ?
C019 C00J H00J 119.9 . . ?
C019 C00J C00U 120.2(3) . . ?
C00P C00K C01B 110.3(3) . . ?
C00Q C00K C00P 119.9(3) . . ?
C00Q C00K C01B 129.8(3) . . ?
C00G C00L H00L 119.8 . . ?
C00G C00L C00X 120.4(3) . . ?
C00X C00L H00L 119.8 . . ?
C00Q C00M O00C 118.2(3) . . ?
C00Q C00M C016 123.4(3) . . ?
C016 C00M O00C 118.3(3) . . ?
C00H C00N H00N 121.2 . . ?
C00H C00N C00Y 117.7(3) . . ?
C00Y C00N H00N 121.2 . . ?
C00V C00O C012 121.1(3) . . ?
C00V C00O C015 130.5(3) . . ?
C012 C00O C015 108.4(3) . . ?
C00K C00P C019 108.7(3) . . ?
C00Z C00P C00K 121.1(3) . . ?
C00Z C00P C019 130.2(3) . . ?
C00K C00Q H00Q 121.0 . . ?
C00M C00Q C00K 118.0(3) . . ?
C00M C00Q H00Q 121.0 . . ?
C00U C00R O007 118.7(3) . . ?
C00W C00R O007 117.2(3) . . ?
C00W C00R C00U 124.1(3) . . ?
C012 C00S H00S 121.1 . . ?
C014 C00S H00S 121.1 . . ?
C014 C00S C012 117.9(3) . . ?
C010 C00T C01I 110.1(3) . . ?
C01F C00T C010 119.9(3) . . ?
C01F C00T C01I 129.9(3) . . ?
C00J C00U C00R 117.2(3) . . ?
C00J C00U C01C 120.5(3) . . ?
C00R C00U C01C 122.3(3) . . ?
C00O C00V H00V 120.1 . . ?
C00O C00V C01J 119.7(3) . . ?
C01J C00V H00V 120.1 . . ?
C00R C00W H00W 121.2 . . ?
C00R C00W C018 117.6(3) . . ?
C018 C00W H00W 121.2 . . ?
C00L C00X C00Y 117.2(3) . . ?
C00L C00X C01K 120.8(3) . . ?
C00Y C00X C01K 121.9(3) . . ?
C00N C00Y O00A 118.0(3) . . ?
C00N C00Y C00X 123.9(3) . . ?
C00X C00Y O00A 118.1(3) . . ?
C00P C00Z H00Z 120.1 . . ?
C00P C00Z C016 119.8(3) . . ?
C016 C00Z H00Z 120.1 . . ?
C00I C010 C00G 130.0(3) . . ?
C00I C010 C00T 121.2(3) . . ?
C00T C010 C00G 108.8(3) . . ?
C015 C011 C01N 109.8(3) . . ?
C01L C011 C015 120.4(3) . . ?
C01L C011 C01N 129.7(3) . . ?
C00O C012 C01N 110.6(3) . . ?
C00S C012 C00O 120.1(3) . . ?
C00S C012 C01N 129.2(3) . . ?
C01T C013 P001 122.2(3) . . ?
C01X C013 P001 118.0(2) . . ?
C01X C013 C01T 119.8(3) . . ?
C00S C014 O00B 117.8(3) . . ?
C00S C014 C01J 123.5(3) . . ?
C01J C014 O00B 118.7(3) . . ?
C011 C015 C00O 108.8(3) . . ?
C01G C015 C00O 130.9(3) . . ?
C01G C015 C011 120.2(3) . . ?
C00M C016 C01K 121.4(3) . . ?
C00Z C016 C00M 117.8(3) . . ?
C00Z C016 C01K 120.4(3) . . ?
C00I C017 C01D 120.1(3) . . ?
C01E C017 C00I 117.8(3) . . ?
C01E C017 C01D 122.0(3) . . ?
C00W C018 C019 120.0(3) . . ?
C00W C018 C01B 130.0(3) . . ?
C019 C018 C01B 110.0(3) . . ?
C00J C019 C00P 130.7(3) . . ?
C00J C019 C018 120.9(3) . . ?
C018 C019 C00P 108.4(3) . . ?
C01G C01A C01D 120.2(3) . . ?
C01P C01A C01D 121.5(3) . . ?
C01P C01A C01G 118.2(3) . . ?
C00K C01B H01A 111.3 . . ?
C00K C01B H01B 111.3 . . ?
C018 C01B C00K 102.4(3) . . ?
C018 C01B H01A 111.3 . . ?
C018 C01B H01B 111.3 . . ?
H01A C01B H01B 109.2 . . ?
C00U C01C H01C 109.2 . . ?
C00U C01C H01D 109.2 . . ?
C00U C01C C01J 112.2(2) . . ?
H01C C01C H01D 107.9 . . ?
C01J C01C H01C 109.2 . . ?
C01J C01C H01D 109.2 . . ?
C017 C01D H01E 109.8 . . ?
C017 C01D H01F 109.8 . . ?
C01A C01D C017 109.5(2) . . ?
C01A C01D H01E 109.8 . . ?
C01A C01D H01F 109.8 . . ?
H01E C01D H01F 108.2 . . ?
C017 C01E O009 118.3(3) . . ?
C01F C01E O009 117.9(3) . . ?
C01F C01E C017 123.6(3) . . ?
C00T C01F H01G 121.1 . . ?
C01E C01F C00T 117.9(3) . . ?
C01E C01F H01G 121.1 . . ?
C015 C01G C01A 120.1(3) . . ?
C015 C01G H01H 119.9 . . ?
C01A C01G H01H 119.9 . . ?
C01Q C01H P002 117.6(3) . . ?
C01U C01H P002 123.0(3) . . ?
C01U C01H C01Q 119.0(3) . . ?
C00H C01I H01I 111.2 . . ?
C00H C01I H01J 111.2 . . ?
C00T C01I C00H 102.7(2) . . ?
C00T C01I H01I 111.2 . . ?
C00T C01I H01J 111.2 . . ?
H01I C01I H01J 109.1 . . ?
C00V C01J C014 117.7(3) . . ?
C00V C01J C01C 121.1(3) . . ?
C014 C01J C01C 121.0(3) . . ?
C00X C01K C016 108.9(2) . . ?
C00X C01K H01K 109.9 . . ?
C00X C01K H01L 109.9 . . ?
C016 C01K H01K 109.9 . . ?
C016 C01K H01L 109.9 . . ?
H01K C01K H01L 108.3 . . ?
C011 C01L H01M 120.9 . . ?
C011 C01L C01P 118.2(3) . . ?
C01P C01L H01M 120.9 . . ?
C011 C01N H01N 111.3 . . ?
C011 C01N H01O 111.3 . . ?
C012 C01N C011 102.4(3) . . ?
C012 C01N H01N 111.3 . . ?
C012 C01N H01O 111.3 . . ?
H01N C01N H01O 109.2 . . ?
C01A C01P O00E 118.8(3) . . ?
C01L C01P O00E 118.3(3) . . ?
C01L C01P C01A 122.8(3) . . ?
C01H C01Q H01Q 120.1 . . ?
C01H C01Q C01R 119.8(3) . . ?
C01R C01Q H01Q 120.1 . . ?
C01Q C01R H01R 119.9 . . ?
C01V C01R C01Q 120.3(3) . . ?
C01V C01R H01R 119.9 . . ?
C021 C01S P003 122.0(3) . . ?
C029 C01S P003 118.0(3) . . ?
C029 C01S C021 120.0(4) . . ?
C013 C01T H01T 120.1 . . ?
C01W C01T C013 119.8(4) . . ?
C01W C01T H01T 120.1 . . ?
C01H C01U H01U 119.8 . . ?
C01H C01U C020 120.4(3) . . ?
C020 C01U H01U 119.8 . . ?
C01R C01V H01V 119.9 . . ?
C01R C01V C020 120.1(3) . . ?
C020 C01V H01V 119.9 . . ?
C01T C01W H01W 119.9 . . ?
C01Y C01W C01T 120.3(3) . . ?
C01Y C01W H01W 119.9 . . ?
C013 C01X H01X 120.1 . . ?
C013 C01X C025 119.8(4) . . ?
C025 C01X H01X 120.1 . . ?
C01W C01Y H01Y 119.9 . . ?
C01W C01Y C025 120.2(3) . . ?
C025 C01Y H01Y 119.9 . . ?
H01P C01Z H01S 107.2 . . ?
C02D C01Z H01P 107.9 . . ?
C02D C01Z H01S 107.9 . . ?
C02D C01Z N02R 117.7(6) . . ?
N02R C01Z H01P 107.9 . . ?
N02R C01Z H01S 107.9 . . ?
C01U C020 H020 119.8 . . ?
C01V C020 C01U 120.4(4) . . ?
C01V C020 H020 119.8 . . ?
C01S C021 H021 120.2 . . ?
C02H C021 C01S 119.6(5) . . ?
C02H C021 H021 120.2 . . ?
C028 C023 Cl04 121.1(4) . . ?
C028 C023 C02B 119.5(5) . . ?
C02B C023 Cl04 119.4(4) . . ?
H02F C024 H02G 107.1 . . ?
C02I C024 H02F 107.7 . . ?
C02I C024 H02G 107.7 . . ?
C02I C024 N02W 118.5(8) . . ?
N02W C024 H02F 107.7 . . ?
N02W C024 H02G 107.7 . . ?
C01X C025 H025 120.0 . . ?
C01Y C025 C01X 120.0(4) . . ?
C01Y C025 H025 120.0 . . ?
C023 C028 H028 119.9 . . ?
C023 C028 C02A 120.3(5) . . ?
C02A C028 H028 119.9 . . ?
C01S C029 H029 120.4 . . ?
C01S C029 C02O 119.3(5) . . ?
C02O C029 H029 120.4 . . ?
C028 C02A H02A 120.4 . . ?
C028 C02A C02D 119.1(5) . . ?
C02D C02A H02A 120.4 . . ?
F01M C02B C023 119.7(5) . . ?
F01M C02B C02C 118.0(5) . . ?
C02C C02B C023 122.3(5) . . ?
C02B C02C H02C 121.0 . . ?
C02B C02C C02D 118.1(5) . . ?
C02D C02C H02C 121.0 . . ?
C01Z C02D C02A 123.5(6) . . ?
C01Z C02D C02C 115.9(5) . . ?
C02C C02D C02A 120.6(5) . . ?
C02H C02E H02E 119.6 . . ?
C02O C02E H02E 119.6 . . ?
C02O C02E C02H 120.8(4) . . ?
F01O C02G C02M 118.6(7) . . ?
C02K C02G F01O 118.4(7) . . ?
C02K C02G C02M 123.0(8) . . ?
C021 C02H H02H 119.8 . . ?
C02E C02H C021 120.5(5) . . ?
C02E C02H H02H 119.8 . . ?
C024 C02I C02K 117.4(8) . . ?
C024 C02I C02N 127.1(8) . . ?
C02K C02I C02N 115.5(7) . . ?
C02M C02J H02J 119.8 . . ?
C02N C02J H02J 119.8 . . ?
C02N C02J C02M 120.3(9) . . ?
C02G C02K C02I 120.8(8) . . ?
C02G C02K H02K 119.6 . . ?
C02I C02K H02K 119.6 . . ?
C02G C02M Cl00 119.2(7) . . ?
C02J C02M Cl00 121.7(7) . . ?
C02J C02M C02G 119.1(8) . . ?
C02I C02N H02N 119.4 . . ?
C02J C02N C02I 121.3(8) . . ?
C02J C02N H02N 119.4 . . ?
C029 C02O H02O 120.1 . . ?
C02E C02O C029 119.8(5) . . ?
C02E C02O H02O 120.1 . . ?
C01Z N02R H02B 109.5 . . ?
C01Z N02R H02D 109.8 . . ?
H02B N02R H02D 109.3 . . ?
C024 N02W H02I 120.0 . . ?
C024 N02W H02L 120.0 . . ?
H02I N02W H02L 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C8 N2 H2A 120.0 . . ?
C8 N2 H2B 120.0 . . ?
F3 C4 C7 114.5(9) . . ?
F3 C4 C13 122.0(9) . . ?
C13 C4 C7 123.4(9) . . ?
C6 C5 H5 117.6 . . ?
C14 C5 H5 117.6 . . ?
C14 C5 C6 124.7(13) . . ?
C5 C6 C8 119.3(13) . . ?
C5 C6 C13 117.9(11) . . ?
C13 C6 C8 122.7(9) . . ?
C4 C7 Cl1 122.0(6) . . ?
C14 C7 Cl1 126.3(7) . . ?
C14 C7 C4 111.7(8) . . ?
N2 C8 H8A 107.3 . . ?
N2 C8 H8B 107.3 . . ?
C6 C8 N2 120.0(10) . . ?
C6 C8 H8A 107.3 . . ?
C6 C8 H8B 107.3 . . ?
H8A C8 H8B 106.9 . . ?
C4 C13 H13 120.8 . . ?
C6 C13 C4 118.4(8) . . ?
C6 C13 H13 120.8 . . ?
C5 C14 C7 123.8(9) . . ?
C5 C14 H14 118.1 . . ?
C7 C14 H14 118.1 . . ?
C4A C13A C6A 120.0 . . ?
C7A C4A C13A 120.0 . . ?
F3A C4A C13A 114.3(10) . . ?
F3A C4A C7A 125.6(10) . . ?
C4A C7A Cl1A 118.1(7) . . ?
C14A C7A C4A 120.0 . . ?
C14A C7A Cl1A 121.7(7) . . ?
C7A C14A H14A 120.0 . . ?
C7A C14A CXE 120.0 . . ?
CXE C14A H14A 120.0 . . ?
C14A CXE HXE 120.0 . . ?
C6A CXE C14A 120.0 . . ?
C6A CXE HXE 120.0 . . ?
CXE C6A C13A 120.0 . . ?
C8A C6A C13A 117.7(8) . . ?
C8A C6A CXE 122.1(8) . . ?
C6A C8A H8AA 113.7 . . ?
C6A C8A H8AB 113.7 . . ?
C6A C8A N2A 89.5(9) . . ?
H8AA C8A H8AB 111.0 . . ?
N2A C8A H8AA 113.7 . . ?
N2A C8A H8AB 113.7 . . ?
H1A O1 H1B 104.5 . . ?

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
P001 O00A C00Y C00N -98.3(3) . . . . ?
P001 O00A C00Y C00X 85.2(3) . . . . ?
P001 O00C C00M C00Q 95.1(3) . . . . ?
P001 O00C C00M C016 -86.6(3) . . . . ?
P001 C013 C01T C01W 179.3(3) . . . . ?
P001 C013 C01X C025 -178.4(4) . . . . ?
P002 O007 C00R C00U 80.8(3) . . . . ?
P002 O007 C00R C00W -101.5(3) . . . . ?
P002 O00B C014 C00S 98.3(3) . . . . ?
P002 O00B C014 C01J -83.0(3) . . . . ?
P002 C01H C01Q C01R -172.9(3) . . . . ?
P002 C01H C01U C020 172.1(3) . . . . ?
P003 O009 C01E C017 -84.3(3) . . . . ?
P003 O009 C01E C01F 100.3(3) . . . . ?
P003 O00E C01P C01A 83.6(4) . . . . ?
P003 O00E C01P C01L -98.3(3) . . . . ?
P003 C01S C021 C02H -178.7(4) . . . . ?
P003 C01S C029 C02O 179.3(5) . . . . ?
Cl04 C023 C028 C02A -177.7(4) . . . . ?
Cl04 C023 C02B F01M -1.0(7) . . . . ?
Cl04 C023 C02B C02C 179.6(4) . . . . ?
O007 P002 O00B C014 91.5(2) . . . . ?
O007 P002 C01H C01Q -71.4(3) . . . . ?
O007 P002 C01H C01U 115.6(3) . . . . ?
O007 C00R C00U C00J 179.1(2) . . . . ?
O007 C00R C00U C01C -2.9(4) . . . . ?
O007 C00R C00W C018 -177.6(3) . . . . ?
O008 P001 O00A C00Y 41.0(3) . . . . ?
O008 P001 O00C C00M -41.2(2) . . . . ?
O008 P001 C013 C01T -114.2(3) . . . . ?
O008 P001 C013 C01X 62.9(3) . . . . ?
O009 P003 O00E C01P -82.2(3) . . . . ?
O009 P003 C01S C021 -76.9(4) . . . . ?
O009 P003 C01S C029 102.4(4) . . . . ?
O009 C01E C01F C00T 175.5(3) . . . . ?
O00A P001 O00C C00M 85.1(2) . . . . ?
O00A P001 C013 C01T 120.3(3) . . . . ?
O00A P001 C013 C01X -62.7(3) . . . . ?
O00B P002 O007 C00R -89.9(2) . . . . ?
O00B P002 C01H C01Q 179.4(3) . . . . ?
O00B P002 C01H C01U 6.4(3) . . . . ?
O00B C014 C01J C00V 179.8(3) . . . . ?
O00B C014 C01J C01C 3.4(4) . . . . ?
O00C P001 O00A C00Y -84.8(2) . . . . ?
O00C P001 C013 C01T 11.2(3) . . . . ?
O00C P001 C013 C01X -171.7(3) . . . . ?
O00C C00M C00Q C00K 178.8(3) . . . . ?
O00C C00M C016 C00Z -178.3(2) . . . . ?
O00C C00M C016 C01K 8.0(4) . . . . ?
O00D P002 O007 C00R 35.9(3) . . . . ?
O00D P002 O00B C014 -34.1(3) . . . . ?
O00D P002 C01H C01Q 53.8(3) . . . . ?
O00D P002 C01H C01U -119.2(3) . . . . ?
O00E P003 O009 C01E 82.2(3) . . . . ?
O00E P003 C01S C021 33.2(4) . . . . ?
O00E P003 C01S C029 -147.5(4) . . . . ?
O00F P003 O009 C01E -44.6(3) . . . . ?
O00F P003 O00E C01P 44.9(3) . . . . ?
O00F P003 C01S C021 158.3(3) . . . . ?
O00F P003 C01S C029 -22.4(4) . . . . ?
C00G C00H C00N C00Y 0.2(4) . . . . ?
C00G C00H C01I C00T -1.0(3) . . . . ?
C00G C00L C00X C00Y -0.2(4) . . . . ?
C00G C00L C00X C01K -176.0(3) . . . . ?
C00H C00G C00L C00X -0.5(4) . . . . ?
C00H C00G C010 C00I -179.0(3) . . . . ?
C00H C00G C010 C00T 0.7(3) . . . . ?
C00H C00N C00Y O00A -177.2(3) . . . . ?
C00H C00N C00Y C00X -1.0(4) . . . . ?
C00I C017 C01D C01A -90.0(3) . . . . ?
C00I C017 C01E O009 -176.4(2) . . . . ?
C00I C017 C01E C01F -1.2(4) . . . . ?
C00J C00U C01C C01J 90.4(3) . . . . ?
C00K C00P C00Z C016 0.3(4) . . . . ?
C00K C00P C019 C00J -177.8(3) . . . . ?
C00K C00P C019 C018 -0.3(3) . . . . ?
C00L C00G C00H C00N 0.5(4) . . . . ?
C00L C00G C00H C01I -179.0(3) . . . . ?
C00L C00G C010 C00I 0.2(5) . . . . ?
C00L C00G C010 C00T 179.9(3) . . . . ?
C00L C00X C00Y O00A 177.2(2) . . . . ?
C00L C00X C00Y C00N 0.9(4) . . . . ?
C00L C00X C01K C016 88.8(3) . . . . ?
C00M C016 C01K C00X 86.7(3) . . . . ?
C00N C00H C01I C00T 179.5(3) . . . . ?
C00O C00V C01J C014 -0.3(4) . . . . ?
C00O C00V C01J C01C 176.1(3) . . . . ?
C00O C012 C01N C011 2.3(3) . . . . ?
C00O C015 C01G C01A 175.2(3) . . . . ?
C00P C00K C00Q C00M -0.6(4) . . . . ?
C00P C00K C01B C018 4.3(3) . . . . ?
C00P C00Z C016 C00M -0.4(4) . . . . ?
C00P C00Z C016 C01K 173.4(3) . . . . ?
C00Q C00K C00P C00Z 0.2(4) . . . . ?
C00Q C00K C00P C019 177.4(3) . . . . ?
C00Q C00K C01B C018 -175.7(3) . . . . ?
C00Q C00M C016 C00Z -0.1(4) . . . . ?
C00Q C00M C016 C01K -173.7(3) . . . . ?
C00R C00U C01C C01J -87.6(3) . . . . ?
C00R C00W C018 C019 -1.5(4) . . . . ?
C00R C00W C018 C01B 179.4(3) . . . . ?
C00S C012 C01N C011 -174.7(3) . . . . ?
C00S C014 C01J C00V -1.5(4) . . . . ?
C00S C014 C01J C01C -178.0(3) . . . . ?
C00U C00J C019 C00P 177.1(3) . . . . ?
C00U C00J C019 C018 -0.1(4) . . . . ?
C00U C00R C00W C018 -0.1(5) . . . . ?
C00U C01C C01J C00V -88.5(3) . . . . ?
C00U C01C C01J C014 87.8(3) . . . . ?
C00V C00O C012 C00S -1.2(5) . . . . ?
C00V C00O C012 C01N -178.6(3) . . . . ?
C00V C00O C015 C011 177.0(3) . . . . ?
C00V C00O C015 C01G 0.2(6) . . . . ?
C00W C00R C00U C00J 1.6(4) . . . . ?
C00W C00R C00U C01C 179.6(3) . . . . ?
C00W C018 C019 C00J 1.6(4) . . . . ?
C00W C018 C019 C00P -176.1(3) . . . . ?
C00W C018 C01B C00K 174.7(3) . . . . ?
C00Y C00X C01K C016 -86.8(3) . . . . ?
C00Z C00P C019 C00J -1.0(5) . . . . ?
C00Z C00P C019 C018 176.5(3) . . . . ?
C00Z C016 C01K C00X -86.8(3) . . . . ?
C010 C00G C00H C00N 179.8(3) . . . . ?
C010 C00G C00H C01I 0.3(3) . . . . ?
C010 C00G C00L C00X -179.6(3) . . . . ?
C010 C00I C017 C01D 177.5(3) . . . . ?
C010 C00I C017 C01E 1.0(4) . . . . ?
C010 C00T C01F C01E 0.8(4) . . . . ?
C010 C00T C01I C00H 1.5(3) . . . . ?
C011 C015 C01G C01A -1.2(5) . . . . ?
C011 C01L C01P O00E -179.3(3) . . . . ?
C011 C01L C01P C01A -1.2(5) . . . . ?
C012 C00O C00V C01J 1.7(4) . . . . ?
C012 C00O C015 C011 0.8(3) . . . . ?
C012 C00O C015 C01G -176.0(3) . . . . ?
C012 C00S C014 O00B -179.4(3) . . . . ?
C012 C00S C014 C01J 2.0(5) . . . . ?
C013 P001 O00A C00Y 169.6(2) . . . . ?
C013 P001 O00C C00M -170.1(2) . . . . ?
C013 C01T C01W C01Y -1.0(6) . . . . ?
C013 C01X C025 C01Y -1.0(8) . . . . ?
C014 C00S C012 C00O -0.6(4) . . . . ?
C014 C00S C012 C01N 176.3(3) . . . . ?
C015 C00O C00V C01J -174.1(3) . . . . ?
C015 C00O C012 C00S 175.4(3) . . . . ?
C015 C00O C012 C01N -2.0(3) . . . . ?
C015 C011 C01L C01P 0.2(5) . . . . ?
C015 C011 C01N C012 -1.8(4) . . . . ?
C016 C00M C00Q C00K 0.6(4) . . . . ?
C017 C00I C010 C00G 179.7(3) . . . . ?
C017 C00I C010 C00T 0.0(4) . . . . ?
C017 C01E C01F C00T 0.3(5) . . . . ?
C019 C00J C00U C00R -1.5(4) . . . . ?
C019 C00J C00U C01C -179.5(3) . . . . ?
C019 C00P C00Z C016 -176.2(3) . . . . ?
C019 C018 C01B C00K -4.5(3) . . . . ?
C01B C00K C00P C00Z -179.8(3) . . . . ?
C01B C00K C00P C019 -2.6(3) . . . . ?
C01B C00K C00Q C00M 179.4(3) . . . . ?
C01B C018 C019 C00J -179.1(3) . . . . ?
C01B C018 C019 C00P 3.2(3) . . . . ?
C01D C017 C01E O009 7.2(4) . . . . ?
C01D C017 C01E C01F -177.6(3) . . . . ?
C01D C01A C01G C015 -175.5(3) . . . . ?
C01D C01A C01P O00E -5.2(5) . . . . ?
C01D C01A C01P C01L 176.7(3) . . . . ?
C01E C017 C01D C01A 86.4(3) . . . . ?
C01F C00T C010 C00G 179.3(3) . . . . ?
C01F C00T C010 C00I -0.9(4) . . . . ?
C01F C00T C01I C00H -179.4(3) . . . . ?
C01G C01A C01D C017 87.6(3) . . . . ?
C01G C01A C01P O00E 179.0(3) . . . . ?
C01G C01A C01P C01L 0.9(5) . . . . ?
C01H P002 O007 C00R 163.2(2) . . . . ?
C01H P002 O00B C014 -161.6(2) . . . . ?
C01H C01Q C01R C01V 0.5(6) . . . . ?
C01H C01U C020 C01V 0.2(6) . . . . ?
C01I C00H C00N C00Y 179.6(3) . . . . ?
C01I C00T C010 C00G -1.4(3) . . . . ?
C01I C00T C010 C00I 178.3(3) . . . . ?
C01I C00T C01F C01E -178.3(3) . . . . ?
C01K C00X C00Y O00A -7.1(4) . . . . ?
C01K C00X C00Y C00N 176.7(3) . . . . ?
C01L C011 C015 C00O -176.2(3) . . . . ?
C01L C011 C015 C01G 1.0(5) . . . . ?
C01L C011 C01N C012 174.7(3) . . . . ?
F01M C02B C02C C02D 178.4(5) . . . . ?
C01N C011 C015 C00O 0.7(4) . . . . ?
C01N C011 C015 C01G 177.9(3) . . . . ?
C01N C011 C01L C01P -176.0(3) . . . . ?
F01O C02G C02K C02I -178.1(5) . . . . ?
F01O C02G C02M Cl00 0.1(7) . . . . ?
F01O C02G C02M C02J 179.1(6) . . . . ?
C01P C01A C01D C017 -88.1(4) . . . . ?
C01P C01A C01G C015 0.3(4) . . . . ?
C01Q C01H C01U C020 -0.8(6) . . . . ?
C01Q C01R C01V C020 -1.0(6) . . . . ?
C01R C01V C020 C01U 0.7(6) . . . . ?
C01S P003 O009 C01E -171.0(3) . . . . ?
C01S P003 O00E C01P 171.9(3) . . . . ?
C01S C021 C02H C02E -1.6(8) . . . . ?
C01S C029 C02O C02E 0.4(10) . . . . ?
C01T C013 C01X C025 -1.3(6) . . . . ?
C01T C01W C01Y C025 -1.3(7) . . . . ?
C01U C01H C01Q C01R 0.4(5) . . . . ?
C01W C01Y C025 C01X 2.3(8) . . . . ?
C01X C013 C01T C01W 2.3(6) . . . . ?
C021 C01S C029 C02O -1.4(8) . . . . ?
C023 C028 C02A C02D -1.5(7) . . . . ?
C023 C02B C02C C02D -2.2(8) . . . . ?
C024 C02I C02K C02G 178.2(5) . . . . ?
C024 C02I C02N C02J -177.9(7) . . . . ?
C028 C023 C02B F01M 179.8(5) . . . . ?
C028 C023 C02B C02C 0.4(8) . . . . ?
C028 C02A C02D C01Z -179.3(5) . . . . ?
C028 C02A C02D C02C -0.4(8) . . . . ?
C029 C01S C021 C02H 2.0(7) . . . . ?
C02B C023 C028 C02A 1.5(7) . . . . ?
C02B C02C C02D C01Z -178.8(5) . . . . ?
C02B C02C C02D C02A 2.2(8) . . . . ?
C02H C02E C02O C029 0.0(10) . . . . ?
C02K C02G C02M Cl00 -177.6(4) . . . . ?
C02K C02G C02M C02J 1.4(9) . . . . ?
C02K C02I C02N C02J 1.1(8) . . . . ?
C02M C02G C02K C02I -0.4(8) . . . . ?
C02M C02J C02N C02I -0.1(11) . . . . ?
C02N C02I C02K C02G -0.9(7) . . . . ?
C02N C02J C02M Cl00 177.9(6) . . . . ?
C02N C02J C02M C02G -1.1(11) . . . . ?
C02O C02E C02H C021 0.6(9) . . . . ?
N02R C01Z C02D C02A -2.7(8) . . . . ?
N02R C01Z C02D C02C 178.3(5) . . . . ?
N02W C024 C02I C02K -177.3(5) . . . . ?
N02W C024 C02I C02N 1.7(9) . . . . ?
Cl1 C7 C14 C5 178.6(6) . . . . ?
F3 C4 C7 Cl1 2.7(10) . . . . ?
F3 C4 C7 C14 -178.3(7) . . . . ?
F3 C4 C13 C6 179.0(9) . . . . ?
C4 C7 C14 C5 -0.4(11) . . . . ?
C5 C6 C8 N2 178.6(11) . . . . ?
C5 C6 C13 C4 -1.4(12) . . . . ?
C6 C5 C14 C7 1.7(13) . . . . ?
C7 C4 C13 C6 2.8(12) . . . . ?
C8 C6 C13 C4 177.9(10) . . . . ?
C13 C4 C7 Cl1 179.1(7) . . . . ?
C13 C4 C7 C14 -1.9(11) . . . . ?
C13 C6 C8 N2 -0.7(17) . . . . ?
C14 C5 C6 C8 179.9(10) . . . . ?
C14 C5 C6 C13 -0.8(13) . . . . ?
C13A C4A C7A C14A 0.0 . . . . ?
C13A C4A C7A Cl1A 175.1(9) . . . . ?
C13A C6A C8A N2A 2.5(11) . . . . ?
C4A C13A C6A CXE 0.0 . . . . ?
C4A C13A C6A C8A -175.7(11) . . . . ?
C4A C7A C14A CXE 0.0 . . . . ?
C7A C14A CXE C6A 0.0 . . . . ?
C14A CXE C6A C13A 0.0 . . . . ?
C14A CXE C6A C8A 175.5(11) . . . . ?
CXE C6A C8A N2A -173.1(10) . . . . ?
C6A C13A C4A C7A 0.0 . . . . ?
C6A C13A C4A F3A -176.7(16) . . . . ?
Cl1A C7A C14A CXE -175.0(9) . . . . ?
F3A C4A C7A C14A 176.3(18) . . . . ?
F3A C4A C7A Cl1A -8.5(14) . . . . ?

_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_G27_F[3]A1-[P(O)Ph]3_3-Chlorophenethylalcohol
_database_code_depnum_ccdc_archive 'CCDC 2356645'
loop_
_audit_author_name
_audit_author_address
'heng li'
;Nanjing university
China
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2024-04-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'G27_F[3]A1-[P(O)Ph]3_3-Chlorophenethyl alcohol'
_chemical_formula_moiety         '2(C60 H39 O9 P3), 2(C8 H9 Cl O), 5(C2 H4 Cl2)'
_chemical_formula_sum            'C146 H116 Cl12 O20 P6'
_chemical_formula_weight         2801.60
_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'
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'

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

_cell_length_a                   18.9066(5)
_cell_length_b                   19.4901(5)
_cell_length_c                   21.9910(6)
_cell_angle_alpha                71.010(2)
_cell_angle_beta                 89.114(2)
_cell_angle_gamma                86.945(2)
_cell_volume                     7651.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      68.073
_cell_measurement_theta_min      2.639
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    3.070
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1050 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.8124.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            106197
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.440
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.11
_diffrn_source_power             0.0555
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17877
_reflns_number_total             28001
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1714
_refine_ls_number_reflns         28001
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0775
_refine_ls_restrained_S_all      1.081
_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)+(0.1317P)²+7.1173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2207
_refine_ls_wR_factor_ref         0.2475
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C05A-C2 = C05F_$1-C1_$1
 1.45 with sigma of 0.01
 Cl0A-C05F = Cl4-C1 = Cl09_$2-C05A_$2 = Cl5_$2-C2_$2
 1.8 with sigma of 0.01
 C05C-C05B
 1.51 with sigma of 0.005
 Cl6-C058 \\sim Cl1-C058
 with sigma of 0.02
 Cl2-C054 \\sim Cl7-C054
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl0A \\sim Cl4 \\sim Cl09 \\sim Cl5: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C05A \\sim C2 \\sim C05F \\sim C1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Cl6 \\sim Cl1: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Cl7 \\sim Cl2: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C2) \\sim Ueq, Uanis(Cl09) \\sim Ueq, Uanis(C05A) \\sim Ueq, Uanis(Cl5)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(Cl0A) \\sim Ueq, Uanis(C05F) \\sim Ueq,
Uanis(Cl4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C05H) \\sim Ueq, Uanis(C05G) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(Cl2)=Sof(Cl1)=Sof(H05K)=Sof(H05L)=Sof(H05E)=Sof(H05F)=1-FVAR(1)
 Sof(H05I)=Sof(H05J)=Sof(H05C)=Sof(H05D)=Sof(Cl6)=Sof(Cl7)=FVAR(1)
 Fixed Sof: Cl09(0.5) Cl0A(0.5) C05A(0.5) H05M(0.5) H05N(0.5) C05F(0.5)
 H05O(0.5) H05P(0.5) C1(0.5) H1A(0.5) H1B(0.5) Cl4(0.5) C2(0.5) H2A(0.5)
 H2B(0.5) Cl5(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C024(H02A,H02B), C02C(H02C,H02D), C02E(H02K,H02L), C02M(H02E,H02G), C02V(H02N,
 H02P), C036(H03F,H03G), C038(H03A,H03B), C03A(H03H,H03I), C03B(H03C,H03D),
 C03E(H03J,H03K), C040(H04A,H04B), C046(H1,H), C04A(H04E,H04G), C04D(H04L,H04R),
  C04L(H04,HA), C04R(H3,HB), C051(H05G,H05H), C054(H05K,H05L), C054(H05I,H05J),
 C057(H05A,H05B), C058(H05E,H05F), C058(H05C,H05D), C05A(H05M,H05N), C05B(H05Q,
 H05R), C05C(H05S,H05T), C05F(H05O,H05P), C05G(H05U,H05V), C05H(H05W,H05X),
 C1(H1A,H1B), C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C01B(H01B), C01D(H01D), C01E(H01E), C01H(H01H), C01I(H01I), C01N(H01N),
 C01Q(H01Q), C01V(H01V), C01W(H01W), C01Z(H01Z), C020(H020), C02D(H02H),
 C02F(H02F), C02I(H02I), C02J(H02J), C02K(H02M), C02O(H02O), C02R(H02R),
 C02S(H02S), C02W(H02W), C02X(H02X), C03D(H03E), C03K(H03L), C03L(H03M),
 C03R(H03R), C03T(H03T), C03U(H03U), C03V(H03V), C03X(H03X), C03Y(H03Y),
 C042(H042), C043(H043), C044(H044), C045(H045), C048(H048), C049(H049),
 C04B(H04C), C04C(H04D), C04E(H2), C04F(H04F), C04G(H04I), C04H(H04H),
 C04I(H04J), C04K(H04K), C04M(H04M), C04N(H04N), C04O(H04O), C04P(H04P),
 C04Q(H04Q), C04S(H04S), C04T(H04T), C04U(H04U), C04V(H04V), C04W(H04W),
 C04X(H04X), C04Y(H04Y), C04Z(H04Z), C050(H050), C052(H052), C053(H053),
 C055(H055), C056(H056)
5.c Idealised tetrahedral OH refined as rotating group:
 O015(H015), O017(H017)
;
_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
P001 P 1.19225(6) 1.47065(5) 0.16455(5) 0.0296(2) Uani 1 1 d . . . . .
P002 P 0.95756(6) 0.57230(5) 0.36495(6) 0.0316(2) Uani 1 1 d . . . . .
P003 P 1.05385(5) 0.92493(5) 0.14635(6) 0.0314(2) Uani 1 1 d . . . . .
P004 P 1.62802(5) 1.05367(5) 0.11131(5) 0.0298(2) Uani 1 1 d . . . . .
P005 P 0.82760(6) 0.02856(5) 0.34242(5) 0.0313(2) Uani 1 1 d . . . . .
Cl06 Cl 0.29189(6) 0.11527(6) 0.21692(6) 0.0435(3) Uani 1 1 d . . . . .
P007 P 0.38591(6) 0.42888(6) 0.39949(6) 0.0371(3) Uani 1 1 d . . . . .
Cl08 Cl 0.72538(7) 0.37177(7) 0.29884(7) 0.0541(3) Uani 1 1 d . . . . .
Cl09 Cl 0.9283(5) -0.0261(7) 0.5792(4) 0.080(3) Uani 0.5 1 d . U P A -1
Cl0A Cl 0.9431(8) 0.4757(10) 0.0886(6) 0.088(4) Uani 0.5 1 d D U P B -1
Cl0D Cl 0.52163(14) 0.53979(10) 0.07035(11) 0.1100(8) Uani 1 1 d . . . . .
Cl0G Cl 0.70183(12) 0.29400(14) 0.67116(13) 0.1145(8) Uani 1 1 d . . . . .
Cl Cl 0.49793(19) 0.05135(11) 0.56033(11) 0.1392(12) Uani 1 1 d . . . . .
Cl00 Cl 0.38329(12) 0.60375(11) 0.13137(16) 0.1495(14) Uani 1 1 d . . . . .
Cl3 Cl 0.65840(13) 0.37185(12) 0.06701(16) 0.1290(10) Uani 1 1 d . . . . .
O00M O 1.26827(15) 1.45579(14) 0.19742(14) 0.0326(6) Uani 1 1 d . . . . .
O00N O 1.01716(14) 0.95731(14) 0.19784(14) 0.0314(6) Uani 1 1 d . . . . .
O00O O 1.62882(14) 1.10951(14) 0.15013(14) 0.0320(6) Uani 1 1 d . . . . .
O00P O 1.11348(14) 0.86747(14) 0.18596(15) 0.0336(7) Uani 1 1 d . . . . .
O00Q O 0.75329(16) 0.04006(14) 0.30689(14) 0.0363(7) Uani 1 1 d . . . . .
O00R O 0.89676(14) 0.62899(14) 0.32670(15) 0.0324(6) Uani 1 1 d . . . . .
O00S O 1.14006(14) 1.42170(13) 0.21583(14) 0.0311(6) Uani 1 1 d . . . . .
O00T O 1.60261(14) 0.98003(14) 0.16088(14) 0.0319(6) Uani 1 1 d . . . . .
O00U O 0.99483(15) 0.54218(14) 0.31235(15) 0.0335(7) Uani 1 1 d . . . . .
O00V O 0.88077(15) 0.07696(14) 0.29132(14) 0.0338(7) Uani 1 1 d . . . . .
O00W O 0.93388(17) 0.51641(16) 0.42232(16) 0.0432(8) Uani 1 1 d . . . . .
O00X O 1.19033(17) 1.46064(16) 0.10147(15) 0.0396(7) Uani 1 1 d . . . . .
Cl2 Cl 0.73141(17) 0.4739(2) 0.13067(14) 0.1348(14) Uani 0.837(4) 1 d D . P C 2
Cl1 Cl 0.36618(15) 0.1797(2) 0.56357(15) 0.1243(11) Uani 0.837(4) 1 d D U P C 2
O010 O 0.82470(17) 0.04397(16) 0.40339(14) 0.0390(7) Uani 1 1 d . . . . .
O011 O 0.38511(15) 0.37607(16) 0.35750(15) 0.0379(7) Uani 1 1 d . . . . .
O012 O 1.07862(17) 0.97911(16) 0.08837(16) 0.0426(8) Uani 1 1 d . . . . .
O013 O 0.41052(15) 0.50485(17) 0.35290(16) 0.0396(7) Uani 1 1 d . . . . .
O014 O 1.58748(16) 1.07818(17) 0.05103(16) 0.0418(7) Uani 1 1 d . . . . .
O015 O 0.50921(17) 0.17888(18) -0.04518(16) 0.0478(8) Uani 1 1 d . . . . .
H015 H 0.5409 0.1514 -0.0218 0.072 Uiso 1 1 calc R U . . .
O016 O 0.42729(17) 0.3996(2) 0.45909(16) 0.0498(8) Uani 1 1 d . . . . .
O017 O 0.50791(18) 0.3096(2) 0.55944(18) 0.0535(9) Uani 1 1 d . . . . .
H017 H 0.4738 0.3254 0.5338 0.080 Uiso 1 1 calc R U . . .
Cl01 Cl 0.50450(18) 0.2719(2) 0.7696(2) 0.224(2) Uani 1 1 d . . . . .
C01A C 0.8164(2) 0.58201(19) 0.2662(2) 0.0286(8) Uani 1 1 d . . . . .
C01B C 1.0796(2) 1.3304(2) 0.1887(2) 0.0313(9) Uani 1 1 d . . . . .
H01B H 1.0493 1.3672 0.1607 0.038 Uiso 1 1 calc R U . . .
C01C C 1.1948(2) 0.91286(19) 0.2457(2) 0.0294(9) Uani 1 1 d . . . . .
C01D C 1.4318(2) 0.9709(2) 0.2442(2) 0.0283(8) Uani 1 1 d . . . . .
H01D H 1.4109 0.9825 0.2795 0.034 Uiso 1 1 calc R U . . .
C01E C 1.1687(2) 1.2227(2) 0.27387(19) 0.0276(8) Uani 1 1 d . . . . .
H01E H 1.1979 1.1859 0.3032 0.033 Uiso 1 1 calc R U . . .
C01G C 0.9015(2) 0.2945(2) 0.26845(19) 0.0281(9) Uani 1 1 d . . . . .
C01H C 1.0153(2) 1.0852(2) 0.1795(2) 0.0298(9) Uani 1 1 d . . . . .
H01H H 0.9776 1.0918 0.1497 0.036 Uiso 1 1 calc R U . . .
C01I C 1.4722(2) 1.1522(2) 0.23568(19) 0.0278(8) Uani 1 1 d . . . . .
H01I H 1.4442 1.1304 0.2724 0.033 Uiso 1 1 calc R U . . .
C01J C 0.8871(2) 0.1509(2) 0.2848(2) 0.0312(9) Uani 1 1 d . . . . .
C01K C 1.0998(2) 1.0033(2) 0.2562(2) 0.0280(9) Uani 1 1 d . . . . .
C01L C 1.0964(2) 1.1328(2) 0.23784(19) 0.0275(8) Uani 1 1 d . . . . .
C01M C 1.1825(2) 0.8870(2) 0.1954(2) 0.0310(9) Uani 1 1 d . . . . .
C01N C 0.8493(2) 0.2759(2) 0.2344(2) 0.0301(9) Uani 1 1 d . . . . .
H01N H 0.8196 0.3125 0.2056 0.036 Uiso 1 1 calc R U . . .
C01O C 1.0717(2) 1.2575(2) 0.1971(2) 0.0286(8) Uani 1 1 d . . . . .
C01P C 0.7075(2) 0.6007(2) 0.3487(2) 0.0304(9) Uani 1 1 d . . . . .
C01Q C 0.7484(2) 0.5639(2) 0.2582(2) 0.0281(8) Uani 1 1 d . . . . .
H01Q H 0.7386 0.5457 0.2243 0.034 Uiso 1 1 calc R U . . .
C01R C 0.9200(2) 0.3658(2) 0.2717(2) 0.0298(9) Uani 1 1 d . . . . .
C01S C 1.4576(2) 1.2243(2) 0.19797(19) 0.0269(8) Uani 1 1 d . . . . .
C01T C 1.5015(2) 0.9874(2) 0.2271(2) 0.0281(8) Uani 1 1 d . . . . .
C01U C 1.1329(2) 1.34791(19) 0.2224(2) 0.0287(9) Uani 1 1 d . . . . .
C01V C 0.8903(2) 0.4346(2) 0.24019(19) 0.0288(8) Uani 1 1 d . . . . .
H01V H 0.8540 0.4410 0.2091 0.035 Uiso 1 1 calc R U . . .
C01W C 1.2642(2) 0.9295(2) 0.2546(2) 0.0299(9) Uani 1 1 d . . . . .
H01W H 1.2747 0.9470 0.2888 0.036 Uiso 1 1 calc R U . . .
C01X C 1.3032(2) 0.8927(2) 0.1636(2) 0.0303(9) Uani 1 1 d . . . . .
C01Y C 1.0457(2) 1.0164(2) 0.2115(2) 0.0288(9) Uani 1 1 d . . . . .
C01Z C 0.9401(2) 0.1687(2) 0.3184(2) 0.0320(9) Uani 1 1 d . . . . .
H01Z H 0.9711 0.1322 0.3459 0.038 Uiso 1 1 calc R U . . .
C020 C 1.1250(2) 1.0633(2) 0.26984(19) 0.0277(8) Uani 1 1 d . . . . .
H020 H 1.1615 1.0564 0.3008 0.033 Uiso 1 1 calc R U . . .
C021 C 1.1788(2) 1.29623(19) 0.26471(19) 0.0279(8) Uani 1 1 d . . . . .
C022 C 1.4029(2) 1.2775(2) 0.2059(2) 0.0280(8) Uani 1 1 d . . . . .
C023 C 0.8286(2) 0.6085(2) 0.3173(2) 0.0287(8) Uani 1 1 d . . . . .
C024 C 1.5423(2) 1.0326(2) 0.2576(2) 0.0283(8) Uani 1 1 d . . . . .
H02A H 1.5936 1.0194 0.2577 0.034 Uiso 1 1 calc R U . . .
H02B H 1.5268 1.0234 0.3026 0.034 Uiso 1 1 calc R U . . .
C025 C 0.9467(2) 0.2417(2) 0.3110(2) 0.0318(9) Uani 1 1 d . . . . .
C026 C 0.9140(2) 0.4948(2) 0.2544(2) 0.0302(9) Uani 1 1 d . . . . .
C027 C 0.5124(2) 0.5012(2) 0.2856(2) 0.0321(9) Uani 1 1 d . . . . .
C028 C 1.1163(2) 1.20389(19) 0.24026(19) 0.0270(8) Uani 1 1 d . . . . .
C029 C 1.3926(2) 0.93777(19) 0.21004(19) 0.0265(8) Uani 1 1 d . . . . .
C02A C 1.3125(2) 1.3940(2) 0.1992(2) 0.0288(9) Uani 1 1 d . . . . .
C02B C 1.5285(2) 1.1125(2) 0.2190(2) 0.0280(8) Uani 1 1 d . . . . .
C02C C 1.0210(2) 1.2236(2) 0.1646(2) 0.0318(9) Uani 1 1 d . . . . .
H02C H 1.0273 1.2411 0.1173 0.038 Uiso 1 1 calc R U . . .
H02D H 0.9712 1.2338 0.1749 0.038 Uiso 1 1 calc R U . . .
C02D C 0.5816(2) 0.5191(2) 0.2687(2) 0.0309(9) Uani 1 1 d . . . . .
H02H H 0.6029 0.5083 0.2333 0.037 Uiso 1 1 calc R U . . .
C02E C 0.8770(2) 0.5694(2) 0.2241(2) 0.0315(9) Uani 1 1 d . . . . .
H02K H 0.9116 0.6074 0.2181 0.038 Uiso 1 1 calc R U . . .
H02L H 0.8583 0.5731 0.1813 0.038 Uiso 1 1 calc R U . . .
C02F C 1.3497(2) 1.2699(2) 0.25079(19) 0.0272(8) Uani 1 1 d . . . . .
H02F H 1.3447 1.2245 0.2835 0.033 Uiso 1 1 calc R U . . .
C02G C 0.6943(2) 0.5719(2) 0.2988(2) 0.0288(8) Uani 1 1 d . . . . .
C02H C 1.3031(2) 1.3287(2) 0.24835(19) 0.0271(8) Uani 1 1 d . . . . .
C02I C 1.3660(2) 1.4029(2) 0.1534(2) 0.0308(9) Uani 1 1 d . . . . .
H02I H 1.3713 1.4484 0.1209 0.037 Uiso 1 1 calc R U . . .
C02J C 1.2353(2) 0.8756(2) 0.1540(2) 0.0333(9) Uani 1 1 d . . . . .
H02J H 1.2249 0.8569 0.1205 0.040 Uiso 1 1 calc R U . . .
C02K C 0.5442(2) 0.3384(2) 0.2729(2) 0.0324(9) Uani 1 1 d . . . . .
H02M H 0.5733 0.3615 0.2373 0.039 Uiso 1 1 calc R U . . .
C02L C 1.3175(2) 0.92060(19) 0.2136(2) 0.0277(8) Uani 1 1 d . . . . .
C02M C 1.1346(2) 0.9284(2) 0.2874(2) 0.0308(9) Uani 1 1 d . . . . .
H02E H 1.0988 0.8914 0.2939 0.037 Uiso 1 1 calc R U . . .
H02G H 1.1536 0.9251 0.3300 0.037 Uiso 1 1 calc R U . . .
C02N C 1.0419(2) 1.1439(2) 0.1927(2) 0.0311(9) Uani 1 1 d . . . . .
C02O C 1.0009(2) 0.4145(2) 0.3298(2) 0.0333(9) Uani 1 1 d . . . . .
H02O H 1.0389 0.4088 0.3590 0.040 Uiso 1 1 calc R U . . .
C02P C 1.5679(2) 1.1473(2) 0.1649(2) 0.0291(9) Uani 1 1 d . . . . .
C02Q C 0.8405(2) 0.2022(2) 0.2427(2) 0.0303(9) Uani 1 1 d . . . . .
C02R C 1.5554(2) 1.2191(2) 0.1273(2) 0.0313(9) Uani 1 1 d . . . . .
H02R H 1.5842 1.2409 0.0910 0.038 Uiso 1 1 calc R U . . .
C02S C 0.6680(2) 0.2251(2) 0.2552(2) 0.0311(9) Uani 1 1 d . . . . .
H02S H 0.6722 0.2710 0.2230 0.037 Uiso 1 1 calc R U . . .
C02T C 1.4992(2) 1.2583(2) 0.1444(2) 0.0304(9) Uani 1 1 d . . . . .
C02U C 1.4234(2) 0.9193(2) 0.1585(2) 0.0285(8) Uani 1 1 d . . . . .
C02V C 0.7792(2) 0.1791(2) 0.2124(2) 0.0308(9) Uani 1 1 d . . . . .
H02N H 0.7930 0.1337 0.2033 0.037 Uiso 1 1 calc R U . . .
H02P H 0.7663 0.2171 0.1713 0.037 Uiso 1 1 calc R U . . .
C02W C 1.4931(2) 0.9335(2) 0.1414(2) 0.0308(9) Uani 1 1 d . . . . .
H02W H 1.5145 0.9206 0.1070 0.037 Uiso 1 1 calc R U . . .
C02X C 0.7748(2) 0.6192(2) 0.3577(2) 0.0315(9) Uani 1 1 d . . . . .
H02X H 0.7844 0.6388 0.3908 0.038 Uiso 1 1 calc R U . . .
C02Y C 1.4111(2) 1.3436(2) 0.1568(2) 0.0299(9) Uani 1 1 d . . . . .
C02Z C 0.6144(2) 0.2145(2) 0.3005(2) 0.0291(8) Uani 1 1 d . . . . .
C030 C 0.7069(2) 0.1006(2) 0.3055(2) 0.0316(9) Uani 1 1 d . . . . .
C031 C 1.7199(2) 1.0346(2) 0.1044(2) 0.0296(9) Uani 1 1 d . . . . .
C032 C 0.5582(2) 0.2660(2) 0.3087(2) 0.0312(9) Uani 1 1 d . . . . .
C033 C 0.9684(2) 0.4825(2) 0.2985(2) 0.0317(9) Uani 1 1 d . . . . .
C035 C 0.4871(2) 0.3770(2) 0.2895(2) 0.0312(9) Uani 1 1 d . . . . .
C036 C 0.4725(2) 0.4566(2) 0.2536(2) 0.0338(9) Uani 1 1 d . . . . .
H03F H 0.4211 0.4689 0.2540 0.041 Uiso 1 1 calc R U . . .
H03G H 0.4879 0.4678 0.2083 0.041 Uiso 1 1 calc R U . . .
C037 C 0.9750(2) 0.3547(2) 0.3162(2) 0.0317(9) Uani 1 1 d . . . . .
C038 C 1.2413(2) 1.3190(2) 0.2943(2) 0.0299(9) Uani 1 1 d . . . . .
H03A H 1.2290 1.3652 0.3025 0.036 Uiso 1 1 calc R U . . .
H03B H 1.2541 1.2815 0.3358 0.036 Uiso 1 1 calc R U . . .
C039 C 0.3460(2) 0.0991(2) 0.0455(2) 0.0365(10) Uani 1 1 d . . . . .
C03A C 0.6409(2) 0.6039(2) 0.3867(2) 0.0353(10) Uani 1 1 d . . . . .
H03H H 0.6475 0.5754 0.4327 0.042 Uiso 1 1 calc R U . . .
H03I H 0.6257 0.6546 0.3826 0.042 Uiso 1 1 calc R U . . .
C03B C 1.3699(2) 0.8887(2) 0.1254(2) 0.0329(9) Uani 1 1 d . . . . .
H03C H 1.3835 0.8380 0.1283 0.039 Uiso 1 1 calc R U . . .
H03D H 1.3640 0.9186 0.0797 0.039 Uiso 1 1 calc R U . . .
C03C C 0.6199(2) 0.5530(2) 0.3034(2) 0.0300(9) Uani 1 1 d . . . . .
C03D C 1.7641(2) 1.0112(2) 0.1587(2) 0.0386(10) Uani 1 1 d . . . . .
H03E H 1.7447 1.0024 0.2005 0.046 Uiso 1 1 calc R U . . .
C03E C 0.9968(2) 0.2755(2) 0.3438(2) 0.0328(9) Uani 1 1 d . . . . .
H03J H 1.0467 0.2660 0.3332 0.039 Uiso 1 1 calc R U . . .
H03K H 0.9907 0.2575 0.3910 0.039 Uiso 1 1 calc R U . . .
C03F C 0.7159(2) 0.1667(2) 0.25765(19) 0.0281(8) Uani 1 1 d . . . . .
C03G C 1.0209(2) 0.6306(2) 0.3762(2) 0.0328(9) Uani 1 1 d . . . . .
C03H C 1.5308(2) 0.9672(2) 0.1764(2) 0.0282(8) Uani 1 1 d . . . . .
C03I C 0.6064(2) 0.1478(2) 0.3480(2) 0.0327(9) Uani 1 1 d . . . . .
C03J C 0.6653(2) 0.3989(2) 0.4647(2) 0.0380(10) Uani 1 1 d . . . . .
C03K C 0.6528(2) 0.0892(2) 0.3508(2) 0.0332(9) Uani 1 1 d . . . . .
H03L H 0.6478 0.0431 0.3825 0.040 Uiso 1 1 calc R U . . .
C03L C 1.0557(2) 0.6779(2) 0.3245(2) 0.0386(10) Uani 1 1 d . . . . .
H03M H 1.0456 0.6789 0.2820 0.046 Uiso 1 1 calc R U . . .
C03M C 0.5885(2) 0.5701(2) 0.3552(2) 0.0337(9) Uani 1 1 d . . . . .
C03N C 0.2878(2) 0.1024(2) 0.1422(2) 0.0311(9) Uani 1 1 d . . . . .
C03O C 1.1659(2) 1.5587(2) 0.1674(2) 0.0320(9) Uani 1 1 d . . . . .
C03P C 0.4461(2) 0.3397(2) 0.3429(2) 0.0341(9) Uani 1 1 d . . . . .
C03Q C 0.9902(2) 0.8673(2) 0.1355(2) 0.0357(10) Uani 1 1 d . . . . .
C03R C 0.3488(2) 0.1055(2) 0.1069(2) 0.0347(9) Uani 1 1 d . . . . .
H03R H 0.3927 0.1121 0.1241 0.042 Uiso 1 1 calc R U . . .
C03S C 0.5167(2) 0.2306(2) 0.3614(2) 0.0354(9) Uani 1 1 d . . . . .
C03T C 1.8647(2) 1.0131(2) 0.0898(3) 0.0428(11) Uani 1 1 d . . . . .
H03T H 1.9143 1.0068 0.0847 0.051 Uiso 1 1 calc R U . . .
C03U C 0.5185(2) 0.5538(2) 0.3721(2) 0.0343(10) Uani 1 1 d . . . . .
H03U H 0.4963 0.5659 0.4066 0.041 Uiso 1 1 calc R U . . .
C03V C 0.6656(2) 0.3856(2) 0.4062(2) 0.0384(10) Uani 1 1 d . . . . .
H03V H 0.6234 0.3724 0.3908 0.046 Uiso 1 1 calc R U . . .
C03W C 0.4826(2) 0.5195(2) 0.3372(2) 0.0347(9) Uani 1 1 d . . . . .
C03X C 0.4594(2) 0.2676(2) 0.3791(2) 0.0372(10) Uani 1 1 d . . . . .
H03X H 0.4304 0.2443 0.4148 0.045 Uiso 1 1 calc R U . . .
C03Y C 0.7889(2) 0.4113(2) 0.3911(2) 0.0392(10) Uani 1 1 d . . . . .
H03Y H 0.8311 0.4144 0.3665 0.047 Uiso 1 1 calc R U . . .
C03Z C 0.8555(2) -0.0613(2) 0.3457(2) 0.0374(10) Uani 1 1 d . . . . .
C040 C 1.4732(2) 1.3369(2) 0.1145(2) 0.0342(10) Uani 1 1 d . . . . .
H04A H 1.5103 1.3703 0.1157 0.041 Uiso 1 1 calc R U . . .
H04B H 1.4579 1.3470 0.0694 0.041 Uiso 1 1 calc R U . . .
C041 C 0.7267(2) 0.3915(2) 0.3705(2) 0.0375(10) Uani 1 1 d . . . . .
C042 C 0.2805(3) 0.0894(2) 0.0223(2) 0.0417(11) Uani 1 1 d . . . . .
H042 H 0.2774 0.0864 -0.0198 0.050 Uiso 1 1 calc R U . . .
C043 C 0.2203(3) 0.0841(3) 0.0591(2) 0.0447(11) Uani 1 1 d . . . . .
H043 H 0.1766 0.0758 0.0426 0.054 Uiso 1 1 calc R U . . .
C044 C 1.7487(2) 1.0448(3) 0.0440(2) 0.0403(10) Uani 1 1 d . . . . .
H044 H 1.7188 1.0593 0.0073 0.048 Uiso 1 1 calc R U . . .
C045 C 0.2225(2) 0.0907(2) 0.1193(2) 0.0400(11) Uani 1 1 d . . . . .
H045 H 0.1809 0.0873 0.1447 0.048 Uiso 1 1 calc R U . . .
C046 C 0.5984(3) 0.3917(3) 0.5038(2) 0.0427(11) Uani 1 1 d . . . . .
H1 H 0.5611 0.4260 0.4782 0.051 Uiso 1 1 calc R U . . .
H H 0.6072 0.4052 0.5427 0.051 Uiso 1 1 calc R U . . .
C047 C 0.2941(2) 0.4464(3) 0.4082(2) 0.0390(10) Uani 1 1 d . . . . .
C048 C 0.7277(2) 0.4195(3) 0.4849(2) 0.0423(11) Uani 1 1 d . . . . .
H048 H 0.7288 0.4289 0.5247 0.051 Uiso 1 1 calc R U . . .
C049 C 1.8366(2) 1.0011(3) 0.1509(3) 0.0466(12) Uani 1 1 d . . . . .
H049 H 1.8670 0.9860 0.1874 0.056 Uiso 1 1 calc R U . . .
C04A C 0.5433(2) 0.1518(2) 0.3904(2) 0.0394(10) Uani 1 1 d . . . . .
H04E H 0.5578 0.1405 0.4358 0.047 Uiso 1 1 calc R U . . .
H04G H 0.5069 0.1181 0.3878 0.047 Uiso 1 1 calc R U . . .
C04B C 1.8214(2) 1.0340(3) 0.0368(3) 0.0460(12) Uani 1 1 d . . . . .
H04C H 1.8409 1.0410 -0.0048 0.055 Uiso 1 1 calc R U . . .
C04C C 0.9519(3) 0.8226(2) 0.1869(3) 0.0490(13) Uani 1 1 d . . . . .
H04D H 0.9592 0.8235 0.2293 0.059 Uiso 1 1 calc R U . . .
C04D C 0.4125(2) 0.1032(2) 0.0066(2) 0.0405(10) Uani 1 1 d . . . . .
H04L H 0.4014 0.0942 -0.0339 0.049 Uiso 1 1 calc R U . . .
H04R H 0.4471 0.0644 0.0308 0.049 Uiso 1 1 calc R U . . .
C04E C 0.7882(3) 0.4265(3) 0.4477(2) 0.0436(11) Uani 1 1 d . . . . .
H2 H 0.8300 0.4420 0.4617 0.052 Uiso 1 1 calc R U . . .
C04F C 1.2091(3) 1.6008(2) 0.1892(3) 0.0458(12) Uani 1 1 d . . . . .
H04F H 1.2550 1.5822 0.2053 0.055 Uiso 1 1 calc R U . . .
C04G C 1.0837(3) 0.6767(3) 0.4481(3) 0.0550(14) Uani 1 1 d . . . . .
H04I H 1.0923 0.6777 0.4902 0.066 Uiso 1 1 calc R U . . .
C04H C 1.0982(3) 1.5857(3) 0.1464(3) 0.0550(14) Uani 1 1 d . . . . .
H04H H 1.0677 1.5567 0.1323 0.066 Uiso 1 1 calc R U . . .
C04I C 1.1046(3) 0.7233(2) 0.3342(3) 0.0454(12) Uani 1 1 d . . . . .
H04J H 1.1283 0.7553 0.2987 0.054 Uiso 1 1 calc R U . . .
C04K C 1.1189(3) 0.7220(3) 0.3961(3) 0.0539(14) Uani 1 1 d . . . . .
H04K H 1.1533 0.7525 0.4029 0.065 Uiso 1 1 calc R U . . .
C04L C 0.4460(2) 0.1757(2) -0.0094(2) 0.0427(11) Uani 1 1 d . . . . .
H04 H 0.4117 0.2144 -0.0343 0.051 Uiso 1 1 calc R U . . .
HA H 0.4564 0.1851 0.0311 0.051 Uiso 1 1 calc R U . . .
C04M C 1.0356(3) 0.6296(3) 0.4386(2) 0.0443(11) Uani 1 1 d . . . . .
H04M H 1.0128 0.5970 0.4744 0.053 Uiso 1 1 calc R U . . .
C04N C 0.9263(3) -0.0828(3) 0.3554(3) 0.0570(15) Uani 1 1 d . . . . .
H04N H 0.9601 -0.0483 0.3550 0.068 Uiso 1 1 calc R U . . .
C04O C 0.9786(3) 0.8653(3) 0.0737(3) 0.0507(12) Uani 1 1 d . . . . .
H04O H 1.0035 0.8958 0.0381 0.061 Uiso 1 1 calc R U . . .
C04P C 1.1190(3) 1.6963(2) 0.1667(3) 0.0578(15) Uani 1 1 d . . . . .
H04P H 1.1031 1.7435 0.1665 0.069 Uiso 1 1 calc R U . . .
C04Q C 0.1506(3) 0.4690(3) 0.4261(3) 0.0633(17) Uani 1 1 d . . . . .
H04Q H 0.1021 0.4788 0.4337 0.076 Uiso 1 1 calc R U . . .
C04R C 0.5726(3) 0.3157(3) 0.5241(3) 0.0526(13) Uani 1 1 d . . . . .
H3 H 0.5652 0.3015 0.4854 0.063 Uiso 1 1 calc R U . . .
HB H 0.6092 0.2815 0.5510 0.063 Uiso 1 1 calc R U . . .
C04S C 1.1856(3) 1.6700(3) 0.1876(3) 0.0623(16) Uani 1 1 d . . . . .
H04S H 1.2162 1.6993 0.2013 0.075 Uiso 1 1 calc R U . . .
C04T C 0.9033(3) 0.7771(3) 0.1759(4) 0.0654(17) Uani 1 1 d . . . . .
H04T H 0.8771 0.7474 0.2108 0.078 Uiso 1 1 calc R U . . .
C04U C 1.0744(3) 1.6542(3) 0.1456(3) 0.0635(16) Uani 1 1 d . . . . .
H04U H 1.0279 1.6724 0.1308 0.076 Uiso 1 1 calc R U . . .
C04V C 0.8928(3) 0.7745(3) 0.1160(4) 0.079(2) Uani 1 1 d . . . . .
H04V H 0.8598 0.7425 0.1095 0.095 Uiso 1 1 calc R U . . .
C04W C 0.9297(4) 0.8179(3) 0.0643(4) 0.0739(19) Uani 1 1 d . . . . .
H04W H 0.9220 0.8157 0.0224 0.089 Uiso 1 1 calc R U . . .
C04X C 0.9480(3) -0.1544(3) 0.3656(4) 0.076(2) Uani 1 1 d . . . . .
H04X H 0.9967 -0.1691 0.3727 0.091 Uiso 1 1 calc R U . . .
C04Y C 0.8087(3) -0.1124(3) 0.3463(4) 0.076(2) Uani 1 1 d . . . . .
H04Y H 0.7596 -0.0987 0.3408 0.091 Uiso 1 1 calc R U . . .
C04Z C 0.2568(3) 0.5021(3) 0.3679(4) 0.077(2) Uani 1 1 d . . . . .
H04Z H 0.2798 0.5350 0.3324 0.092 Uiso 1 1 calc R U . . .
C050 C 0.9004(4) -0.2038(3) 0.3656(4) 0.085(2) Uani 1 1 d . . . . .
H050 H 0.9158 -0.2531 0.3732 0.102 Uiso 1 1 calc R U . . .
C051 C 0.6946(4) 0.4550(4) 0.0209(3) 0.081(2) Uani 1 1 d . . . . .
H05G H 0.7069 0.4533 -0.0225 0.098 Uiso 1 1 calc R U . . .
H05H H 0.6588 0.4954 0.0160 0.098 Uiso 1 1 calc R U . . .
C052 C 0.1841(3) 0.5128(4) 0.3772(4) 0.094(3) Uani 1 1 d . . . . .
H052 H 0.1584 0.5525 0.3474 0.112 Uiso 1 1 calc R U . . .
C053 C 0.2595(3) 0.3947(5) 0.4578(3) 0.084(2) Uani 1 1 d . . . . .
H053 H 0.2844 0.3521 0.4844 0.101 Uiso 1 1 calc R U . . .
C054 C 0.7572(4) 0.4683(4) 0.0513(3) 0.087(2) Uani 1 1 d D . . . .
H05K H 0.7773 0.5143 0.0247 0.104 Uiso 0.837(4) 1 calc R U P C 2
H05L H 0.7935 0.4283 0.0562 0.104 Uiso 0.837(4) 1 calc R U P C 2
H05I H 0.7446 0.4698 0.0947 0.104 Uiso 0.163(4) 1 calc R U P C 1
H05J H 0.7742 0.5164 0.0260 0.104 Uiso 0.163(4) 1 calc R U P C 1
C055 C 0.8306(4) -0.1830(3) 0.3546(6) 0.117(4) Uani 1 1 d . . . . .
H055 H 0.7974 -0.2172 0.3527 0.140 Uiso 1 1 calc R U . . .
C056 C 0.1875(3) 0.4077(5) 0.4669(3) 0.098(3) Uani 1 1 d . . . . .
H056 H 0.1633 0.3745 0.5013 0.117 Uiso 1 1 calc R U . . .
C057 C 0.5062(5) 0.1329(4) 0.5785(4) 0.090(2) Uani 1 1 d . . . . .
H05A H 0.5481 0.1271 0.6064 0.108 Uiso 1 1 calc R U . . .
H05B H 0.5145 0.1728 0.5380 0.108 Uiso 1 1 calc R U . . .
C058 C 0.4436(4) 0.1533(4) 0.6108(4) 0.085(2) Uani 1 1 d D . . . .
H05E H 0.4556 0.1939 0.6259 0.102 Uiso 0.837(4) 1 calc R U P C 2
H05F H 0.4332 0.1116 0.6493 0.102 Uiso 0.837(4) 1 calc R U P C 2
H05C H 0.4300 0.2052 0.5889 0.102 Uiso 0.163(4) 1 calc R U P C 1
H05D H 0.4564 0.1478 0.6557 0.102 Uiso 0.163(4) 1 calc R U P C 1
C05A C 0.9613(9) -0.0272(9) 0.5035(6) 0.079(4) Uani 0.5 1 d D U P A -1
H05M H 0.9566 -0.0759 0.4996 0.095 Uiso 0.5 1 calc R U P A -1
H05N H 0.9332 0.0085 0.4685 0.095 Uiso 0.5 1 calc R U P A -1
C05B C 0.5194(5) 0.6206(5) 0.0885(6) 0.137(5) Uani 1 1 d D . . . .
H05Q H 0.5360 0.6103 0.1332 0.165 Uiso 1 1 calc R U . . .
H05R H 0.5522 0.6543 0.0595 0.165 Uiso 1 1 calc R U . . .
C05C C 0.4476(5) 0.6558(4) 0.0815(7) 0.187(7) Uani 1 1 d D . . . .
H05S H 0.4324 0.6677 0.0362 0.224 Uiso 1 1 calc R U . . .
H05T H 0.4498 0.7021 0.0908 0.224 Uiso 1 1 calc R U . . .
C05F C 0.9599(9) 0.4750(10) 0.0082(7) 0.089(4) Uani 0.5 1 d D U P B -1
H05O H 0.9465 0.4285 0.0038 0.107 Uiso 0.5 1 calc R U P B -1
H05P H 0.9319 0.5151 -0.0230 0.107 Uiso 0.5 1 calc R U P B -1
C05G C 0.6221(6) 0.3035(5) 0.7404(6) 0.149(4) Uani 1 1 d . U . . .
H05U H 0.6342 0.2759 0.7857 0.178 Uiso 1 1 calc R U . . .
H05V H 0.6048 0.3539 0.7353 0.178 Uiso 1 1 calc R U . . .
C05H C 0.5806(7) 0.2672(7) 0.7103(6) 0.162(5) Uani 1 1 d . U . . .
H05W H 0.5989 0.2172 0.7150 0.195 Uiso 1 1 calc R U . . .
H05X H 0.5696 0.2950 0.6648 0.195 Uiso 1 1 calc R U . . .
C1 C 1.0328(9) 0.4839(10) -0.0036(6) 0.082(4) Uani 0.5 1 d D U P B -1
H1A H 1.0597 0.4391 0.0219 0.098 Uiso 0.5 1 calc R U P B -1
H1B H 1.0476 0.5243 0.0105 0.098 Uiso 0.5 1 calc R U P B -1
Cl4 Cl 1.0532(10) 0.5029(10) -0.0872(6) 0.098(5) Uani 0.5 1 d D U P B -1
C2 C 1.0329(9) -0.0099(10) 0.4973(6) 0.080(4) Uani 0.5 1 d D U P A -1
H2A H 1.0619 -0.0514 0.5256 0.096 Uiso 0.5 1 calc R U P A -1
H2B H 1.0389 0.0324 0.5119 0.096 Uiso 0.5 1 calc R U P A -1
Cl5 Cl 1.0644(6) 0.0107(8) 0.4167(4) 0.083(3) Uani 0.5 1 d . U P A -1
Cl6 Cl 0.3727(7) 0.1030(7) 0.6116(8) 0.118(5) Uani 0.163(4) 1 d D U P C 1
Cl7 Cl 0.8314(7) 0.3965(6) 0.0587(8) 0.107(5) Uani 0.163(4) 1 d D . P C 1


_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
P001 O00M 1.589(3) . ?
P001 O00S 1.588(3) . ?
P001 O00X 1.464(3) . ?
P001 C03O 1.781(4) . ?
P002 O00R 1.594(3) . ?
P002 O00U 1.597(3) . ?
P002 O00W 1.456(3) . ?
P002 C03G 1.767(4) . ?
P003 O00N 1.599(3) . ?
P003 O00P 1.595(3) . ?
P003 O012 1.455(3) . ?
P003 C03Q 1.759(4) . ?
P004 O00O 1.587(3) . ?
P004 O00T 1.587(3) . ?
P004 O014 1.467(3) . ?
P004 C031 1.772(4) . ?
P005 O00Q 1.588(3) . ?
P005 O00V 1.594(3) . ?
P005 O010 1.466(3) . ?
P005 C03Z 1.781(4) . ?
Cl06 C03N 1.746(4) . ?
P007 O011 1.592(3) . ?
P007 O013 1.591(3) . ?
P007 O016 1.467(4) . ?
P007 C047 1.771(4) . ?
Cl08 C041 1.740(5) . ?
Cl09 C05A 1.776(9) . ?
Cl0A C05F 1.796(9) . ?
Cl0D C05B 1.745(8) . ?
Cl0G C05G 2.170(14) . ?
Cl C057 1.775(8) . ?
Cl00 C05C 1.754(9) . ?
Cl3 C051 1.776(7) . ?
O00M C02A 1.419(4) . ?
O00N C01Y 1.416(5) . ?
O00O C02P 1.425(4) . ?
O00P C01M 1.415(5) . ?
O00Q C030 1.424(5) . ?
O00R C023 1.408(5) . ?
O00S C01U 1.412(4) . ?
O00T C03H 1.411(5) . ?
O00U C033 1.411(5) . ?
O00V C01J 1.413(5) . ?
Cl2 C054 1.840(7) . ?
Cl1 C058 1.762(8) . ?
O011 C03P 1.409(5) . ?
O013 C03W 1.421(5) . ?
O015 H015 0.8400 . ?
O015 C04L 1.414(5) . ?
O017 H017 0.8400 . ?
O017 C04R 1.428(6) . ?
Cl01 C05H 1.945(14) . ?
C01A C01Q 1.381(6) . ?
C01A C023 1.407(6) . ?
C01A C02E 1.521(5) . ?
C01B H01B 0.9500 . ?
C01B C01O 1.389(5) . ?
C01B C01U 1.379(6) . ?
C01C C01M 1.383(6) . ?
C01C C01W 1.400(6) . ?
C01C C02M 1.529(5) . ?
C01D H01D 0.9500 . ?
C01D C01T 1.391(6) . ?
C01D C029 1.383(6) . ?
C01E H01E 0.9500 . ?
C01E C021 1.405(5) . ?
C01E C028 1.377(6) . ?
C01G C01N 1.379(6) . ?
C01G C01R 1.476(5) . ?
C01G C025 1.404(6) . ?
C01H H01H 0.9500 . ?
C01H C01Y 1.394(6) . ?
C01H C02N 1.388(6) . ?
C01I H01I 0.9500 . ?
C01I C01S 1.394(5) . ?
C01I C02B 1.397(5) . ?
C01J C01Z 1.378(6) . ?
C01J C02Q 1.400(6) . ?
C01K C01Y 1.384(6) . ?
C01K C020 1.406(5) . ?
C01K C02M 1.515(5) . ?
C01L C020 1.391(5) . ?
C01L C028 1.473(5) . ?
C01L C02N 1.400(6) . ?
C01M C02J 1.399(6) . ?
C01N H01N 0.9500 . ?
C01N C02Q 1.406(5) . ?
C01O C028 1.411(6) . ?
C01O C02C 1.505(6) . ?
C01P C02G 1.417(6) . ?
C01P C02X 1.375(6) . ?
C01P C03A 1.510(5) . ?
C01Q H01Q 0.9500 . ?
C01Q C02G 1.381(5) . ?
C01R C01V 1.385(6) . ?
C01R C037 1.397(6) . ?
C01S C022 1.475(5) . ?
C01S C02T 1.402(6) . ?
C01T C024 1.515(6) . ?
C01T C03H 1.396(6) . ?
C01U C021 1.398(6) . ?
C01V H01V 0.9500 . ?
C01V C026 1.406(6) . ?
C01W H01W 0.9500 . ?
C01W C02L 1.382(5) . ?
C01X C02J 1.379(6) . ?
C01X C02L 1.411(6) . ?
C01X C03B 1.517(5) . ?
C01Z H01Z 0.9500 . ?
C01Z C025 1.391(6) . ?
C020 H020 0.9500 . ?
C021 C038 1.512(6) . ?
C022 C02F 1.378(5) . ?
C022 C02Y 1.400(6) . ?
C023 C02X 1.391(5) . ?
C024 H02A 0.9900 . ?
C024 H02B 0.9900 . ?
C024 C02B 1.521(5) . ?
C025 C03E 1.500(6) . ?
C026 C02E 1.524(5) . ?
C026 C033 1.382(6) . ?
C027 C02D 1.385(6) . ?
C027 C036 1.517(6) . ?
C027 C03W 1.399(6) . ?
C029 C02L 1.472(5) . ?
C029 C02U 1.406(5) . ?
C02A C02H 1.394(6) . ?
C02A C02I 1.392(6) . ?
C02B C02P 1.389(6) . ?
C02C H02C 0.9900 . ?
C02C H02D 0.9900 . ?
C02C C02N 1.505(5) . ?
C02D H02H 0.9500 . ?
C02D C03C 1.392(6) . ?
C02E H02K 0.9900 . ?
C02E H02L 0.9900 . ?
C02F H02F 0.9500 . ?
C02F C02H 1.394(5) . ?
C02G C03C 1.468(6) . ?
C02H C038 1.511(5) . ?
C02I H02I 0.9500 . ?
C02I C02Y 1.382(5) . ?
C02J H02J 0.9500 . ?
C02K H02M 0.9500 . ?
C02K C032 1.387(6) . ?
C02K C035 1.393(6) . ?
C02M H02E 0.9900 . ?
C02M H02G 0.9900 . ?
C02O H02O 0.9500 . ?
C02O C033 1.392(6) . ?
C02O C037 1.407(6) . ?
C02P C02R 1.384(6) . ?
C02Q C02V 1.505(6) . ?
C02R H02R 0.9500 . ?
C02R C02T 1.395(5) . ?
C02S H02S 0.9500 . ?
C02S C02Z 1.386(6) . ?
C02S C03F 1.404(5) . ?
C02T C040 1.514(5) . ?
C02U C02W 1.381(6) . ?
C02U C03B 1.509(6) . ?
C02V H02N 0.9900 . ?
C02V H02P 0.9900 . ?
C02V C03F 1.522(5) . ?
C02W H02W 0.9500 . ?
C02W C03H 1.388(6) . ?
C02X H02X 0.9500 . ?
C02Y C040 1.513(5) . ?
C02Z C032 1.473(5) . ?
C02Z C03I 1.390(6) . ?
C030 C03F 1.390(6) . ?
C030 C03K 1.391(6) . ?
C031 C03D 1.404(6) . ?
C031 C044 1.384(6) . ?
C032 C03S 1.394(6) . ?
C035 C036 1.507(6) . ?
C035 C03P 1.410(6) . ?
C036 H03F 0.9900 . ?
C036 H03G 0.9900 . ?
C037 C03E 1.500(5) . ?
C038 H03A 0.9900 . ?
C038 H03B 0.9900 . ?
C039 C03R 1.397(6) . ?
C039 C042 1.392(7) . ?
C039 C04D 1.500(6) . ?
C03A H03H 0.9900 . ?
C03A H03I 0.9900 . ?
C03A C03M 1.510(6) . ?
C03B H03C 0.9900 . ?
C03B H03D 0.9900 . ?
C03C C03M 1.402(6) . ?
C03D H03E 0.9500 . ?
C03D C049 1.390(6) . ?
C03E H03J 0.9900 . ?
C03E H03K 0.9900 . ?
C03G C03L 1.392(6) . ?
C03G C04M 1.398(7) . ?
C03I C03K 1.388(6) . ?
C03I C04A 1.516(6) . ?
C03J C03V 1.392(7) . ?
C03J C046 1.505(6) . ?
C03J C048 1.392(7) . ?
C03K H03L 0.9500 . ?
C03L H03M 0.9500 . ?
C03L C04I 1.378(7) . ?
C03M C03U 1.394(6) . ?
C03N C03R 1.373(6) . ?
C03N C045 1.397(6) . ?
C03O C04F 1.382(7) . ?
C03O C04H 1.385(7) . ?
C03P C03X 1.382(6) . ?
C03Q C04C 1.401(7) . ?
C03Q C04O 1.394(7) . ?
C03R H03R 0.9500 . ?
C03S C03X 1.390(6) . ?
C03S C04A 1.521(6) . ?
C03T H03T 0.9500 . ?
C03T C049 1.389(7) . ?
C03T C04B 1.371(7) . ?
C03U H03U 0.9500 . ?
C03U C03W 1.377(6) . ?
C03V H03V 0.9500 . ?
C03V C041 1.375(6) . ?
C03X H03X 0.9500 . ?
C03Y H03Y 0.9500 . ?
C03Y C041 1.384(7) . ?
C03Y C04E 1.370(7) . ?
C03Z C04N 1.380(7) . ?
C03Z C04Y 1.363(7) . ?
C040 H04A 0.9900 . ?
C040 H04B 0.9900 . ?
C042 H042 0.9500 . ?
C042 C043 1.375(7) . ?
C043 H043 0.9500 . ?
C043 C045 1.374(7) . ?
C044 H044 0.9500 . ?
C044 C04B 1.393(6) . ?
C045 H045 0.9500 . ?
C046 H1 0.9900 . ?
C046 H 0.9900 . ?
C046 C04R 1.509(7) . ?
C047 C04Z 1.333(7) . ?
C047 C053 1.402(8) . ?
C048 H048 0.9500 . ?
C048 C04E 1.383(6) . ?
C049 H049 0.9500 . ?
C04A H04E 0.9900 . ?
C04A H04G 0.9900 . ?
C04B H04C 0.9500 . ?
C04C H04D 0.9500 . ?
C04C C04T 1.385(7) . ?
C04D H04L 0.9900 . ?
C04D H04R 0.9900 . ?
C04D C04L 1.511(6) . ?
C04E H2 0.9500 . ?
C04F H04F 0.9500 . ?
C04F C04S 1.389(6) . ?
C04G H04I 0.9500 . ?
C04G C04K 1.384(8) . ?
C04G C04M 1.390(7) . ?
C04H H04H 0.9500 . ?
C04H C04U 1.381(7) . ?
C04I H04J 0.9500 . ?
C04I C04K 1.383(8) . ?
C04K H04K 0.9500 . ?
C04L H04 0.9900 . ?
C04L HA 0.9900 . ?
C04M H04M 0.9500 . ?
C04N H04N 0.9500 . ?
C04N C04X 1.380(7) . ?
C04O H04O 0.9500 . ?
C04O C04W 1.404(8) . ?
C04P H04P 0.9500 . ?
C04P C04S 1.362(8) . ?
C04P C04U 1.391(9) . ?
C04Q H04Q 0.9500 . ?
C04Q C052 1.314(9) . ?
C04Q C056 1.397(10) . ?
C04R H3 0.9900 . ?
C04R HB 0.9900 . ?
C04S H04S 0.9500 . ?
C04T H04T 0.9500 . ?
C04T C04V 1.352(10) . ?
C04U H04U 0.9500 . ?
C04V H04V 0.9500 . ?
C04V C04W 1.381(11) . ?
C04W H04W 0.9500 . ?
C04X H04X 0.9500 . ?
C04X C050 1.351(9) . ?
C04Y H04Y 0.9500 . ?
C04Y C055 1.370(8) . ?
C04Z H04Z 0.9500 . ?
C04Z C052 1.401(8) . ?
C050 H050 0.9500 . ?
C050 C055 1.361(10) . ?
C051 H05G 0.9900 . ?
C051 H05H 0.9900 . ?
C051 C054 1.443(10) . ?
C052 H052 0.9500 . ?
C053 H053 0.9500 . ?
C053 C056 1.395(9) . ?
C054 H05K 0.9900 . ?
C054 H05L 0.9900 . ?
C054 H05I 0.9900 . ?
C054 H05J 0.9900 . ?
C054 Cl7 1.899(11) . ?
C055 H055 0.9500 . ?
C056 H056 0.9500 . ?
C057 H05A 0.9900 . ?
C057 H05B 0.9900 . ?
C057 C058 1.475(10) . ?
C058 H05E 0.9900 . ?
C058 H05F 0.9900 . ?
C058 H05C 0.9900 . ?
C058 H05D 0.9900 . ?
C058 Cl6 1.699(14) . ?
C05A H05M 0.9900 . ?
C05A H05N 0.9900 . ?
C05A C2 1.406(9) . ?
C05B H05Q 0.9900 . ?
C05B H05R 0.9900 . ?
C05B C05C 1.474(5) . ?
C05C H05S 0.9900 . ?
C05C H05T 0.9900 . ?
C05F H05O 0.9900 . ?
C05F H05P 0.9900 . ?
C05F C1 1.407(9) . ?
C05G H05U 0.9900 . ?
C05G H05V 0.9900 . ?
C05G C05H 1.391(15) . ?
C05H H05W 0.9900 . ?
C05H H05X 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 Cl4 1.794(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 Cl5 1.784(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00M P001 C03O 102.97(18) . . ?
O00S P001 O00M 106.15(16) . . ?
O00S P001 C03O 101.01(16) . . ?
O00X P001 O00M 114.36(17) . . ?
O00X P001 O00S 114.15(18) . . ?
O00X P001 C03O 116.63(19) . . ?
O00R P002 O00U 104.83(16) . . ?
O00R P002 C03G 101.70(17) . . ?
O00U P002 C03G 102.25(17) . . ?
O00W P002 O00R 114.84(17) . . ?
O00W P002 O00U 114.70(17) . . ?
O00W P002 C03G 116.7(2) . . ?
O00N P003 C03Q 102.85(18) . . ?
O00P P003 O00N 104.67(16) . . ?
O00P P003 C03Q 101.38(17) . . ?
O012 P003 O00N 114.80(16) . . ?
O012 P003 O00P 115.02(17) . . ?
O012 P003 C03Q 116.3(2) . . ?
O00O P004 C031 101.12(17) . . ?
O00T P004 O00O 105.82(16) . . ?
O00T P004 C031 102.73(17) . . ?
O014 P004 O00O 115.83(17) . . ?
O014 P004 O00T 113.54(18) . . ?
O014 P004 C031 116.14(19) . . ?
O00Q P005 O00V 105.84(17) . . ?
O00Q P005 C03Z 102.45(19) . . ?
O00V P005 C03Z 102.56(17) . . ?
O010 P005 O00Q 113.64(17) . . ?
O010 P005 O00V 113.78(17) . . ?
O010 P005 C03Z 117.1(2) . . ?
O011 P007 C047 101.27(19) . . ?
O013 P007 O011 106.51(17) . . ?
O013 P007 C047 102.7(2) . . ?
O016 P007 O011 114.18(19) . . ?
O016 P007 O013 114.2(2) . . ?
O016 P007 C047 116.4(2) . . ?
C02A O00M P001 122.1(3) . . ?
C01Y O00N P003 120.8(2) . . ?
C02P O00O P004 125.1(3) . . ?
C01M O00P P003 122.8(2) . . ?
C030 O00Q P005 120.0(3) . . ?
C023 O00R P002 122.9(2) . . ?
C01U O00S P001 121.6(2) . . ?
C03H O00T P004 123.0(2) . . ?
C033 O00U P002 120.8(2) . . ?
C01J O00V P005 120.7(2) . . ?
C03P O011 P007 123.9(3) . . ?
C03W O013 P007 123.3(3) . . ?
C04L O015 H015 109.5 . . ?
C04R O017 H017 109.5 . . ?
C01Q C01A C023 117.4(4) . . ?
C01Q C01A C02E 121.4(4) . . ?
C023 C01A C02E 121.1(4) . . ?
C01O C01B H01B 121.0 . . ?
C01U C01B H01B 121.0 . . ?
C01U C01B C01O 118.0(4) . . ?
C01M C01C C01W 117.6(4) . . ?
C01M C01C C02M 121.9(4) . . ?
C01W C01C C02M 120.4(4) . . ?
C01T C01D H01D 119.9 . . ?
C029 C01D H01D 119.9 . . ?
C029 C01D C01T 120.3(4) . . ?
C021 C01E H01E 120.1 . . ?
C028 C01E H01E 120.1 . . ?
C028 C01E C021 119.9(4) . . ?
C01N C01G C01R 131.0(4) . . ?
C01N C01G C025 121.7(4) . . ?
C025 C01G C01R 107.2(4) . . ?
C01Y C01H H01H 121.2 . . ?
C02N C01H H01H 121.2 . . ?
C02N C01H C01Y 117.7(4) . . ?
C01S C01I H01I 120.3 . . ?
C01S C01I C02B 119.4(4) . . ?
C02B C01I H01I 120.3 . . ?
C01Z C01J O00V 118.3(4) . . ?
C01Z C01J C02Q 123.8(4) . . ?
C02Q C01J O00V 117.9(4) . . ?
C01Y C01K C020 117.7(3) . . ?
C01Y C01K C02M 122.6(4) . . ?
C020 C01K C02M 119.7(4) . . ?
C020 C01L C028 130.3(4) . . ?
C020 C01L C02N 121.0(4) . . ?
C02N C01L C028 108.7(3) . . ?
C01C C01M O00P 119.4(3) . . ?
C01C C01M C02J 123.8(4) . . ?
C02J C01M O00P 116.7(4) . . ?
C01G C01N H01N 120.3 . . ?
C01G C01N C02Q 119.5(4) . . ?
C02Q C01N H01N 120.3 . . ?
C01B C01O C028 119.9(4) . . ?
C01B C01O C02C 129.2(4) . . ?
C028 C01O C02C 110.9(3) . . ?
C02G C01P C03A 110.7(4) . . ?
C02X C01P C02G 119.7(4) . . ?
C02X C01P C03A 129.5(4) . . ?
C01A C01Q H01Q 119.4 . . ?
C01A C01Q C02G 121.2(4) . . ?
C02G C01Q H01Q 119.4 . . ?
C01V C01R C01G 129.9(4) . . ?
C01V C01R C037 121.6(4) . . ?
C037 C01R C01G 108.4(3) . . ?
C01I C01S C022 129.9(4) . . ?
C01I C01S C02T 121.4(3) . . ?
C02T C01S C022 108.7(3) . . ?
C01D C01T C024 121.3(3) . . ?
C01D C01T C03H 118.0(4) . . ?
C03H C01T C024 120.4(4) . . ?
C01B C01U O00S 118.5(3) . . ?
C01B C01U C021 123.6(3) . . ?
C021 C01U O00S 117.9(4) . . ?
C01R C01V H01V 120.2 . . ?
C01R C01V C026 119.7(4) . . ?
C026 C01V H01V 120.2 . . ?
C01C C01W H01W 119.9 . . ?
C02L C01W C01C 120.2(4) . . ?
C02L C01W H01W 119.9 . . ?
C02J C01X C02L 120.3(4) . . ?
C02J C01X C03B 129.2(4) . . ?
C02L C01X C03B 110.5(4) . . ?
C01H C01Y O00N 116.7(4) . . ?
C01K C01Y O00N 119.5(3) . . ?
C01K C01Y C01H 123.8(4) . . ?
C01J C01Z H01Z 121.0 . . ?
C01J C01Z C025 118.0(4) . . ?
C025 C01Z H01Z 121.0 . . ?
C01K C020 H020 120.1 . . ?
C01L C020 C01K 119.7(4) . . ?
C01L C020 H020 120.1 . . ?
C01E C021 C038 121.2(4) . . ?
C01U C021 C01E 117.6(4) . . ?
C01U C021 C038 121.0(3) . . ?
C02F C022 C01S 130.4(4) . . ?
C02F C022 C02Y 121.2(3) . . ?
C02Y C022 C01S 108.4(3) . . ?
C01A C023 O00R 119.6(3) . . ?
C02X C023 O00R 117.6(4) . . ?
C02X C023 C01A 122.8(4) . . ?
C01T C024 H02A 110.0 . . ?
C01T C024 H02B 110.0 . . ?
C01T C024 C02B 108.7(3) . . ?
H02A C024 H02B 108.3 . . ?
C02B C024 H02A 110.0 . . ?
C02B C024 H02B 110.0 . . ?
C01G C025 C03E 111.4(3) . . ?
C01Z C025 C01G 119.6(4) . . ?
C01Z C025 C03E 129.1(4) . . ?
C01V C026 C02E 119.7(4) . . ?
C033 C026 C01V 117.6(4) . . ?
C033 C026 C02E 122.7(4) . . ?
C02D C027 C036 121.2(4) . . ?
C02D C027 C03W 117.9(4) . . ?
C03W C027 C036 120.6(4) . . ?
C01E C028 C01L 131.5(4) . . ?
C01E C028 C01O 121.0(3) . . ?
C01O C028 C01L 107.4(4) . . ?
C01D C029 C02L 131.6(4) . . ?
C01D C029 C02U 120.3(4) . . ?
C02U C029 C02L 108.0(3) . . ?
C02H C02A O00M 118.9(3) . . ?
C02I C02A O00M 117.9(3) . . ?
C02I C02A C02H 123.1(3) . . ?
C01I C02B C024 119.8(4) . . ?
C02P C02B C01I 117.8(3) . . ?
C02P C02B C024 122.2(3) . . ?
C01O C02C H02C 111.3 . . ?
C01O C02C H02D 111.3 . . ?
C01O C02C C02N 102.4(3) . . ?
H02C C02C H02D 109.2 . . ?
C02N C02C H02C 111.3 . . ?
C02N C02C H02D 111.3 . . ?
C027 C02D H02H 119.9 . . ?
C027 C02D C03C 120.3(4) . . ?
C03C C02D H02H 119.9 . . ?
C01A C02E C026 111.0(3) . . ?
C01A C02E H02K 109.4 . . ?
C01A C02E H02L 109.4 . . ?
C026 C02E H02K 109.4 . . ?
C026 C02E H02L 109.4 . . ?
H02K C02E H02L 108.0 . . ?
C022 C02F H02F 119.9 . . ?
C022 C02F C02H 120.2(4) . . ?
C02H C02F H02F 119.9 . . ?
C01P C02G C03C 107.6(3) . . ?
C01Q C02G C01P 120.3(4) . . ?
C01Q C02G C03C 132.1(4) . . ?
C02A C02H C02F 117.6(3) . . ?
C02A C02H C038 121.9(3) . . ?
C02F C02H C038 120.3(3) . . ?
C02A C02I H02I 121.0 . . ?
C02Y C02I C02A 118.0(4) . . ?
C02Y C02I H02I 121.0 . . ?
C01M C02J H02J 121.3 . . ?
C01X C02J C01M 117.5(4) . . ?
C01X C02J H02J 121.3 . . ?
C032 C02K H02M 120.2 . . ?
C032 C02K C035 119.6(4) . . ?
C035 C02K H02M 120.2 . . ?
C01W C02L C01X 120.6(4) . . ?
C01W C02L C029 131.0(4) . . ?
C01X C02L C029 108.4(3) . . ?
C01C C02M H02E 109.4 . . ?
C01C C02M H02G 109.4 . . ?
C01K C02M C01C 111.1(3) . . ?
C01K C02M H02E 109.4 . . ?
C01K C02M H02G 109.4 . . ?
H02E C02M H02G 108.0 . . ?
C01H C02N C01L 120.1(4) . . ?
C01H C02N C02C 129.3(4) . . ?
C01L C02N C02C 110.6(3) . . ?
C033 C02O H02O 121.4 . . ?
C033 C02O C037 117.2(4) . . ?
C037 C02O H02O 121.4 . . ?
C02B C02P O00O 118.6(3) . . ?
C02R C02P O00O 117.2(3) . . ?
C02R C02P C02B 124.0(3) . . ?
C01J C02Q C01N 117.5(4) . . ?
C01J C02Q C02V 121.2(4) . . ?
C01N C02Q C02V 121.1(4) . . ?
C02P C02R H02R 121.1 . . ?
C02P C02R C02T 117.7(4) . . ?
C02T C02R H02R 121.1 . . ?
C02Z C02S H02S 120.6 . . ?
C02Z C02S C03F 118.8(4) . . ?
C03F C02S H02S 120.6 . . ?
C01S C02T C040 109.9(3) . . ?
C02R C02T C01S 119.6(4) . . ?
C02R C02T C040 130.5(4) . . ?
C029 C02U C03B 111.2(3) . . ?
C02W C02U C029 120.7(4) . . ?
C02W C02U C03B 128.0(4) . . ?
C02Q C02V H02N 109.7 . . ?
C02Q C02V H02P 109.7 . . ?
C02Q C02V C03F 109.9(3) . . ?
H02N C02V H02P 108.2 . . ?
C03F C02V H02N 109.7 . . ?
C03F C02V H02P 109.7 . . ?
C02U C02W H02W 121.2 . . ?
C02U C02W C03H 117.6(4) . . ?
C03H C02W H02W 121.2 . . ?
C01P C02X C023 118.6(4) . . ?
C01P C02X H02X 120.7 . . ?
C023 C02X H02X 120.7 . . ?
C022 C02Y C040 110.2(3) . . ?
C02I C02Y C022 119.9(4) . . ?
C02I C02Y C040 129.9(4) . . ?
C02S C02Z C032 129.6(4) . . ?
C02S C02Z C03I 122.1(4) . . ?
C03I C02Z C032 108.3(3) . . ?
C03F C030 O00Q 118.6(4) . . ?
C03F C030 C03K 123.5(4) . . ?
C03K C030 O00Q 117.8(3) . . ?
C03D C031 P004 121.2(3) . . ?
C044 C031 P004 119.2(3) . . ?
C044 C031 C03D 119.6(4) . . ?
C02K C032 C02Z 129.5(4) . . ?
C02K C032 C03S 121.6(4) . . ?
C03S C032 C02Z 108.9(4) . . ?
C026 C033 O00U 118.9(3) . . ?
C026 C033 C02O 124.3(4) . . ?
C02O C033 O00U 116.8(4) . . ?
C02K C035 C036 121.0(4) . . ?
C02K C035 C03P 117.5(4) . . ?
C03P C035 C036 121.5(4) . . ?
C027 C036 H03F 109.8 . . ?
C027 C036 H03G 109.8 . . ?
C035 C036 C027 109.3(4) . . ?
C035 C036 H03F 109.8 . . ?
C035 C036 H03G 109.8 . . ?
H03F C036 H03G 108.3 . . ?
C01R C037 C02O 119.6(4) . . ?
C01R C037 C03E 110.9(3) . . ?
C02O C037 C03E 129.5(4) . . ?
C021 C038 H03A 109.9 . . ?
C021 C038 H03B 109.9 . . ?
C02H C038 C021 108.7(3) . . ?
C02H C038 H03A 109.9 . . ?
C02H C038 H03B 109.9 . . ?
H03A C038 H03B 108.3 . . ?
C03R C039 C04D 119.9(4) . . ?
C042 C039 C03R 118.0(4) . . ?
C042 C039 C04D 122.0(4) . . ?
C01P C03A H03H 111.3 . . ?
C01P C03A H03I 111.3 . . ?
H03H C03A H03I 109.2 . . ?
C03M C03A C01P 102.1(3) . . ?
C03M C03A H03H 111.3 . . ?
C03M C03A H03I 111.3 . . ?
C01X C03B H03C 111.4 . . ?
C01X C03B H03D 111.4 . . ?
C02U C03B C01X 102.0(3) . . ?
C02U C03B H03C 111.4 . . ?
C02U C03B H03D 111.4 . . ?
H03C C03B H03D 109.2 . . ?
C02D C03C C02G 130.7(4) . . ?
C02D C03C C03M 120.3(4) . . ?
C03M C03C C02G 108.8(4) . . ?
C031 C03D H03E 120.3 . . ?
C049 C03D C031 119.4(4) . . ?
C049 C03D H03E 120.3 . . ?
C025 C03E C037 102.1(3) . . ?
C025 C03E H03J 111.4 . . ?
C025 C03E H03K 111.4 . . ?
C037 C03E H03J 111.4 . . ?
C037 C03E H03K 111.4 . . ?
H03J C03E H03K 109.2 . . ?
C02S C03F C02V 119.6(3) . . ?
C030 C03F C02S 118.1(4) . . ?
C030 C03F C02V 122.1(3) . . ?
C03L C03G P002 121.5(4) . . ?
C03L C03G C04M 119.4(4) . . ?
C04M C03G P002 119.1(3) . . ?
C01T C03H O00T 118.5(4) . . ?
C02W C03H O00T 118.3(3) . . ?
C02W C03H C01T 123.2(4) . . ?
C02Z C03I C04A 110.7(3) . . ?
C03K C03I C02Z 120.0(4) . . ?
C03K C03I C04A 129.3(4) . . ?
C03V C03J C046 120.1(4) . . ?
C048 C03J C03V 118.2(4) . . ?
C048 C03J C046 121.7(4) . . ?
C030 C03K H03L 121.2 . . ?
C03I C03K C030 117.5(4) . . ?
C03I C03K H03L 121.2 . . ?
C03G C03L H03M 119.7 . . ?
C04I C03L C03G 120.7(5) . . ?
C04I C03L H03M 119.7 . . ?
C03C C03M C03A 110.7(4) . . ?
C03U C03M C03A 129.1(4) . . ?
C03U C03M C03C 120.2(4) . . ?
C03R C03N Cl06 118.9(4) . . ?
C03R C03N C045 121.9(4) . . ?
C045 C03N Cl06 119.2(3) . . ?
C04F C03O P001 123.7(3) . . ?
C04F C03O C04H 118.9(4) . . ?
C04H C03O P001 117.5(4) . . ?
O011 C03P C035 118.3(4) . . ?
C03X C03P O011 117.9(4) . . ?
C03X C03P C035 123.7(4) . . ?
C04C C03Q P003 122.3(4) . . ?
C04O C03Q P003 118.6(4) . . ?
C04O C03Q C04C 119.1(4) . . ?
C039 C03R H03R 120.1 . . ?
C03N C03R C039 119.8(4) . . ?
C03N C03R H03R 120.1 . . ?
C032 C03S C04A 110.0(4) . . ?
C03X C03S C032 120.2(4) . . ?
C03X C03S C04A 129.7(4) . . ?
C049 C03T H03T 119.7 . . ?
C04B C03T H03T 119.7 . . ?
C04B C03T C049 120.6(4) . . ?
C03M C03U H03U 121.1 . . ?
C03W C03U C03M 117.8(4) . . ?
C03W C03U H03U 121.1 . . ?
C03J C03V H03V 119.8 . . ?
C041 C03V C03J 120.3(4) . . ?
C041 C03V H03V 119.8 . . ?
C027 C03W O013 118.5(4) . . ?
C03U C03W O013 118.0(4) . . ?
C03U C03W C027 123.4(4) . . ?
C03P C03X C03S 117.5(4) . . ?
C03P C03X H03X 121.3 . . ?
C03S C03X H03X 121.3 . . ?
C041 C03Y H03Y 120.8 . . ?
C04E C03Y H03Y 120.8 . . ?
C04E C03Y C041 118.5(4) . . ?
C04N C03Z P005 119.0(4) . . ?
C04Y C03Z P005 122.4(4) . . ?
C04Y C03Z C04N 118.2(4) . . ?
C02T C040 H04A 111.2 . . ?
C02T C040 H04B 111.2 . . ?
C02Y C040 C02T 102.8(3) . . ?
C02Y C040 H04A 111.2 . . ?
C02Y C040 H04B 111.2 . . ?
H04A C040 H04B 109.1 . . ?
C03V C041 Cl08 118.8(4) . . ?
C03V C041 C03Y 121.3(4) . . ?
C03Y C041 Cl08 119.9(3) . . ?
C039 C042 H042 119.3 . . ?
C043 C042 C039 121.4(5) . . ?
C043 C042 H042 119.3 . . ?
C042 C043 H043 119.6 . . ?
C045 C043 C042 120.8(5) . . ?
C045 C043 H043 119.6 . . ?
C031 C044 H044 119.8 . . ?
C031 C044 C04B 120.5(4) . . ?
C04B C044 H044 119.8 . . ?
C03N C045 H045 121.0 . . ?
C043 C045 C03N 118.0(4) . . ?
C043 C045 H045 121.0 . . ?
C03J C046 H1 109.1 . . ?
C03J C046 H 109.1 . . ?
C03J C046 C04R 112.3(4) . . ?
H1 C046 H 107.9 . . ?
C04R C046 H1 109.1 . . ?
C04R C046 H 109.1 . . ?
C04Z C047 P007 123.5(4) . . ?
C04Z C047 C053 119.8(5) . . ?
C053 C047 P007 116.5(4) . . ?
C03J C048 H048 119.7 . . ?
C04E C048 C03J 120.5(5) . . ?
C04E C048 H048 119.7 . . ?
C03D C049 H049 120.0 . . ?
C03T C049 C03D 120.1(5) . . ?
C03T C049 H049 120.0 . . ?
C03I C04A C03S 102.0(3) . . ?
C03I C04A H04E 111.4 . . ?
C03I C04A H04G 111.4 . . ?
C03S C04A H04E 111.4 . . ?
C03S C04A H04G 111.4 . . ?
H04E C04A H04G 109.2 . . ?
C03T C04B C044 119.8(4) . . ?
C03T C04B H04C 120.1 . . ?
C044 C04B H04C 120.1 . . ?
C03Q C04C H04D 120.0 . . ?
C04T C04C C03Q 120.0(6) . . ?
C04T C04C H04D 120.0 . . ?
C039 C04D H04L 109.0 . . ?
C039 C04D H04R 109.0 . . ?
C039 C04D C04L 113.1(4) . . ?
H04L C04D H04R 107.8 . . ?
C04L C04D H04L 109.0 . . ?
C04L C04D H04R 109.0 . . ?
C03Y C04E C048 121.1(5) . . ?
C03Y C04E H2 119.5 . . ?
C048 C04E H2 119.5 . . ?
C03O C04F H04F 119.9 . . ?
C03O C04F C04S 120.2(5) . . ?
C04S C04F H04F 119.9 . . ?
C04K C04G H04I 120.1 . . ?
C04K C04G C04M 119.8(5) . . ?
C04M C04G H04I 120.1 . . ?
C03O C04H H04H 119.5 . . ?
C04U C04H C03O 121.0(5) . . ?
C04U C04H H04H 119.5 . . ?
C03L C04I H04J 120.2 . . ?
C03L C04I C04K 119.6(5) . . ?
C04K C04I H04J 120.2 . . ?
C04G C04K H04K 119.6 . . ?
C04I C04K C04G 120.8(5) . . ?
C04I C04K H04K 119.6 . . ?
O015 C04L C04D 112.9(4) . . ?
O015 C04L H04 109.0 . . ?
O015 C04L HA 109.0 . . ?
C04D C04L H04 109.0 . . ?
C04D C04L HA 109.0 . . ?
H04 C04L HA 107.8 . . ?
C03G C04M H04M 120.1 . . ?
C04G C04M C03G 119.7(5) . . ?
C04G C04M H04M 120.1 . . ?
C03Z C04N H04N 120.0 . . ?
C03Z C04N C04X 120.0(5) . . ?
C04X C04N H04N 120.0 . . ?
C03Q C04O H04O 120.2 . . ?
C03Q C04O C04W 119.5(6) . . ?
C04W C04O H04O 120.2 . . ?
C04S C04P H04P 120.0 . . ?
C04S C04P C04U 120.0(4) . . ?
C04U C04P H04P 120.0 . . ?
C052 C04Q H04Q 120.5 . . ?
C052 C04Q C056 119.0(5) . . ?
C056 C04Q H04Q 120.5 . . ?
O017 C04R C046 112.1(4) . . ?
O017 C04R H3 109.2 . . ?
O017 C04R HB 109.2 . . ?
C046 C04R H3 109.2 . . ?
C046 C04R HB 109.2 . . ?
H3 C04R HB 107.9 . . ?
C04F C04S H04S 119.7 . . ?
C04P C04S C04F 120.6(5) . . ?
C04P C04S H04S 119.7 . . ?
C04C C04T H04T 119.6 . . ?
C04V C04T C04C 120.9(6) . . ?
C04V C04T H04T 119.6 . . ?
C04H C04U C04P 119.3(5) . . ?
C04H C04U H04U 120.3 . . ?
C04P C04U H04U 120.3 . . ?
C04T C04V H04V 119.7 . . ?
C04T C04V C04W 120.6(5) . . ?
C04W C04V H04V 119.7 . . ?
C04O C04W H04W 120.0 . . ?
C04V C04W C04O 119.9(6) . . ?
C04V C04W H04W 120.0 . . ?
C04N C04X H04X 119.8 . . ?
C050 C04X C04N 120.5(6) . . ?
C050 C04X H04X 119.8 . . ?
C03Z C04Y H04Y 119.2 . . ?
C03Z C04Y C055 121.7(6) . . ?
C055 C04Y H04Y 119.2 . . ?
C047 C04Z H04Z 119.6 . . ?
C047 C04Z C052 120.8(6) . . ?
C052 C04Z H04Z 119.6 . . ?
C04X C050 H050 119.9 . . ?
C04X C050 C055 120.2(5) . . ?
C055 C050 H050 119.9 . . ?
Cl3 C051 H05G 109.4 . . ?
Cl3 C051 H05H 109.4 . . ?
H05G C051 H05H 108.0 . . ?
C054 C051 Cl3 111.0(5) . . ?
C054 C051 H05G 109.4 . . ?
C054 C051 H05H 109.4 . . ?
C04Q C052 C04Z 121.4(6) . . ?
C04Q C052 H052 119.3 . . ?
C04Z C052 H052 119.3 . . ?
C047 C053 H053 121.0 . . ?
C056 C053 C047 118.0(6) . . ?
C056 C053 H053 121.0 . . ?
Cl2 C054 H05K 110.1 . . ?
Cl2 C054 H05L 110.1 . . ?
C051 C054 Cl2 107.9(5) . . ?
C051 C054 H05K 110.1 . . ?
C051 C054 H05L 110.1 . . ?
C051 C054 H05I 109.0 . . ?
C051 C054 H05J 109.0 . . ?
C051 C054 Cl7 112.9(7) . . ?
H05K C054 H05L 108.4 . . ?
H05I C054 H05J 107.8 . . ?
Cl7 C054 H05I 109.0 . . ?
Cl7 C054 H05J 109.0 . . ?
C04Y C055 H055 120.3 . . ?
C050 C055 C04Y 119.4(6) . . ?
C050 C055 H055 120.3 . . ?
C04Q C056 H056 119.6 . . ?
C053 C056 C04Q 120.8(6) . . ?
C053 C056 H056 119.6 . . ?
Cl C057 H05A 108.8 . . ?
Cl C057 H05B 108.8 . . ?
H05A C057 H05B 107.7 . . ?
C058 C057 Cl 113.7(6) . . ?
C058 C057 H05A 108.8 . . ?
C058 C057 H05B 108.8 . . ?
Cl1 C058 H05E 108.4 . . ?
Cl1 C058 H05F 108.4 . . ?
C057 C058 Cl1 115.5(6) . . ?
C057 C058 H05E 108.4 . . ?
C057 C058 H05F 108.4 . . ?
C057 C058 H05C 108.9 . . ?
C057 C058 H05D 108.9 . . ?
C057 C058 Cl6 113.5(7) . . ?
H05E C058 H05F 107.5 . . ?
H05C C058 H05D 107.7 . . ?
Cl6 C058 H05C 108.9 . . ?
Cl6 C058 H05D 108.9 . . ?
Cl09 C05A H05M 109.7 . . ?
Cl09 C05A H05N 109.7 . . ?
H05M C05A H05N 108.2 . . ?
C2 C05A Cl09 110.0(9) . . ?
C2 C05A H05M 109.7 . . ?
C2 C05A H05N 109.7 . . ?
Cl0D C05B H05Q 109.2 . . ?
Cl0D C05B H05R 109.2 . . ?
H05Q C05B H05R 107.9 . . ?
C05C C05B Cl0D 112.0(7) . . ?
C05C C05B H05Q 109.2 . . ?
C05C C05B H05R 109.2 . . ?
Cl00 C05C H05S 108.5 . . ?
Cl00 C05C H05T 108.5 . . ?
C05B C05C Cl00 115.0(7) . . ?
C05B C05C H05S 108.5 . . ?
C05B C05C H05T 108.5 . . ?
H05S C05C H05T 107.5 . . ?
Cl0A C05F H05O 110.2 . . ?
Cl0A C05F H05P 110.2 . . ?
H05O C05F H05P 108.5 . . ?
C1 C05F Cl0A 107.5(9) . . ?
C1 C05F H05O 110.2 . . ?
C1 C05F H05P 110.2 . . ?
Cl0G C05G H05U 114.6 . . ?
Cl0G C05G H05V 114.6 . . ?
H05U C05G H05V 111.7 . . ?
C05H C05G Cl0G 84.3(10) . . ?
C05H C05G H05U 114.6 . . ?
C05H C05G H05V 114.6 . . ?
Cl01 C05H H05W 113.9 . . ?
Cl01 C05H H05X 113.9 . . ?
C05G C05H Cl01 88.5(9) . . ?
C05G C05H H05W 113.9 . . ?
C05G C05H H05X 113.9 . . ?
H05W C05H H05X 111.1 . . ?
C05F C1 H1A 109.3 . . ?
C05F C1 H1B 109.3 . . ?
C05F C1 Cl4 111.6(11) . . ?
H1A C1 H1B 108.0 . . ?
Cl4 C1 H1A 109.3 . . ?
Cl4 C1 H1B 109.3 . . ?
C05A C2 H2A 109.0 . . ?
C05A C2 H2B 109.0 . . ?
C05A C2 Cl5 112.8(9) . . ?
H2A C2 H2B 107.8 . . ?
Cl5 C2 H2A 109.0 . . ?
Cl5 C2 H2B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 O00M C02A C02H -84.9(4) . . . . ?
P001 O00M C02A C02I 98.7(4) . . . . ?
P001 O00S C01U C01B -93.7(4) . . . . ?
P001 O00S C01U C021 88.7(4) . . . . ?
P001 C03O C04F C04S 177.6(4) . . . . ?
P001 C03O C04H C04U -178.5(5) . . . . ?
P002 O00R C023 C01A -83.5(4) . . . . ?
P002 O00R C023 C02X 99.8(4) . . . . ?
P002 O00U C033 C026 85.0(4) . . . . ?
P002 O00U C033 C02O -96.6(4) . . . . ?
P002 C03G C03L C04I 179.6(3) . . . . ?
P002 C03G C04M C04G -178.1(4) . . . . ?
P003 O00N C01Y C01H 97.2(4) . . . . ?
P003 O00N C01Y C01K -84.5(4) . . . . ?
P003 O00P C01M C01C 84.8(4) . . . . ?
P003 O00P C01M C02J -97.9(4) . . . . ?
P003 C03Q C04C C04T -178.7(4) . . . . ?
P003 C03Q C04O C04W 177.9(4) . . . . ?
P004 O00O C02P C02B 84.2(4) . . . . ?
P004 O00O C02P C02R -101.4(4) . . . . ?
P004 O00T C03H C01T -89.1(4) . . . . ?
P004 O00T C03H C02W 92.4(4) . . . . ?
P004 C031 C03D C049 -176.0(4) . . . . ?
P004 C031 C044 C04B 176.5(4) . . . . ?
P005 O00Q C030 C03F 85.3(4) . . . . ?
P005 O00Q C030 C03K -97.4(4) . . . . ?
P005 O00V C01J C01Z 94.6(4) . . . . ?
P005 O00V C01J C02Q -87.4(4) . . . . ?
P005 C03Z C04N C04X 172.4(5) . . . . ?
P005 C03Z C04Y C055 -174.1(7) . . . . ?
Cl06 C03N C03R C039 -176.7(3) . . . . ?
Cl06 C03N C045 C043 177.0(3) . . . . ?
P007 O011 C03P C035 -84.9(5) . . . . ?
P007 O011 C03P C03X 99.7(4) . . . . ?
P007 O013 C03W C027 86.7(5) . . . . ?
P007 O013 C03W C03U -95.9(4) . . . . ?
P007 C047 C04Z C052 179.5(6) . . . . ?
P007 C047 C053 C056 178.6(6) . . . . ?
Cl09 C05A C2 Cl5 -166.4(12) . . . . ?
Cl0A C05F C1 Cl4 -168.0(15) . . . . ?
Cl0D C05B C05C Cl00 60.4(12) . . . . ?
Cl0G C05G C05H Cl01 180.0(5) . . . . ?
Cl C057 C058 Cl1 -67.9(7) . . . . ?
Cl C057 C058 Cl6 -10.2(10) . . . . ?
Cl3 C051 C054 Cl2 -60.9(6) . . . . ?
Cl3 C051 C054 Cl7 62.4(8) . . . . ?
O00M P001 O00S C01U -83.9(3) . . . . ?
O00M P001 C03O C04F 4.8(4) . . . . ?
O00M P001 C03O C04H -175.2(4) . . . . ?
O00M C02A C02H C02F -176.7(4) . . . . ?
O00M C02A C02H C038 8.4(6) . . . . ?
O00M C02A C02I C02Y 177.2(4) . . . . ?
O00N P003 O00P C01M -86.4(3) . . . . ?
O00N P003 C03Q C04C -41.0(4) . . . . ?
O00N P003 C03Q C04O 140.1(3) . . . . ?
O00O P004 O00T C03H 80.9(3) . . . . ?
O00O P004 C031 C03D 53.3(4) . . . . ?
O00O P004 C031 C044 -124.9(3) . . . . ?
O00O C02P C02R C02T -175.0(4) . . . . ?
O00P P003 O00N C01Y 85.7(3) . . . . ?
O00P P003 C03Q C04C 67.1(4) . . . . ?
O00P P003 C03Q C04O -111.8(4) . . . . ?
O00P C01M C02J C01X -178.4(3) . . . . ?
O00Q P005 O00V C01J 87.0(3) . . . . ?
O00Q P005 C03Z C04N 160.4(4) . . . . ?
O00Q P005 C03Z C04Y -27.1(6) . . . . ?
O00Q C030 C03F C02S 177.3(4) . . . . ?
O00Q C030 C03F C02V -8.2(6) . . . . ?
O00Q C030 C03K C03I -178.1(4) . . . . ?
O00R P002 O00U C033 -86.8(3) . . . . ?
O00R P002 C03G C03L -64.8(4) . . . . ?
O00R P002 C03G C04M 114.3(3) . . . . ?
O00R C023 C02X C01P 178.9(3) . . . . ?
O00S P001 O00M C02A 81.2(3) . . . . ?
O00S P001 C03O C04F 114.4(4) . . . . ?
O00S P001 C03O C04H -65.5(4) . . . . ?
O00S C01U C021 C01E 176.3(3) . . . . ?
O00S C01U C021 C038 -9.6(5) . . . . ?
O00T P004 O00O C02P -78.2(3) . . . . ?
O00T P004 C031 C03D -55.9(4) . . . . ?
O00T P004 C031 C044 125.9(3) . . . . ?
O00U P002 O00R C023 86.4(3) . . . . ?
O00U P002 C03G C03L 43.4(4) . . . . ?
O00U P002 C03G C04M -137.4(3) . . . . ?
O00V P005 O00Q C030 -84.9(3) . . . . ?
O00V P005 C03Z C04N 50.8(5) . . . . ?
O00V P005 C03Z C04Y -136.7(5) . . . . ?
O00V C01J C01Z C025 179.0(3) . . . . ?
O00V C01J C02Q C01N -177.3(3) . . . . ?
O00V C01J C02Q C02V 8.4(5) . . . . ?
O00W P002 O00R C023 -40.4(4) . . . . ?
O00W P002 O00U C033 40.0(4) . . . . ?
O00W P002 C03G C03L 169.4(3) . . . . ?
O00W P002 C03G C04M -11.4(4) . . . . ?
O00X P001 O00M C02A -45.6(3) . . . . ?
O00X P001 O00S C01U 43.0(4) . . . . ?
O00X P001 C03O C04F -121.3(4) . . . . ?
O00X P001 C03O C04H 58.8(4) . . . . ?
O010 P005 O00Q C030 40.7(3) . . . . ?
O010 P005 O00V C01J -38.5(4) . . . . ?
O010 P005 C03Z C04N -74.5(5) . . . . ?
O010 P005 C03Z C04Y 97.9(6) . . . . ?
O011 P007 O013 C03W -80.7(3) . . . . ?
O011 P007 C047 C04Z -91.3(6) . . . . ?
O011 P007 C047 C053 83.6(5) . . . . ?
O011 C03P C03X C03S 175.3(4) . . . . ?
O012 P003 O00N C01Y -41.4(4) . . . . ?
O012 P003 O00P C01M 40.5(4) . . . . ?
O012 P003 C03Q C04C -167.4(3) . . . . ?
O012 P003 C03Q C04O 13.7(4) . . . . ?
O013 P007 O011 C03P 80.2(4) . . . . ?
O013 P007 C047 C04Z 18.7(6) . . . . ?
O013 P007 C047 C053 -166.4(5) . . . . ?
O014 P004 O00O C02P 48.5(4) . . . . ?
O014 P004 O00T C03H -47.2(3) . . . . ?
O014 P004 C031 C03D 179.6(3) . . . . ?
O014 P004 C031 C044 1.3(4) . . . . ?
O016 P007 O011 C03P -46.8(4) . . . . ?
O016 P007 O013 C03W 46.3(4) . . . . ?
O016 P007 C047 C04Z 144.3(5) . . . . ?
O016 P007 C047 C053 -40.8(5) . . . . ?
C01A C01Q C02G C01P 1.6(6) . . . . ?
C01A C01Q C02G C03C -175.7(4) . . . . ?
C01A C023 C02X C01P 2.3(6) . . . . ?
C01B C01O C028 C01E -0.8(6) . . . . ?
C01B C01O C028 C01L -178.8(3) . . . . ?
C01B C01O C02C C02N 177.4(4) . . . . ?
C01B C01U C021 C01E -1.2(6) . . . . ?
C01B C01U C021 C038 172.9(4) . . . . ?
C01C C01M C02J C01X -1.2(6) . . . . ?
C01C C01W C02L C01X -1.9(6) . . . . ?
C01C C01W C02L C029 176.0(4) . . . . ?
C01D C01T C024 C02B -87.7(4) . . . . ?
C01D C01T C03H O00T -176.6(3) . . . . ?
C01D C01T C03H C02W 1.8(6) . . . . ?
C01D C029 C02L C01W -3.5(7) . . . . ?
C01D C029 C02L C01X 174.5(4) . . . . ?
C01D C029 C02U C02W 0.5(6) . . . . ?
C01D C029 C02U C03B -176.0(4) . . . . ?
C01E C021 C038 C02H 88.2(4) . . . . ?
C01G C01N C02Q C01J -1.4(5) . . . . ?
C01G C01N C02Q C02V 172.9(3) . . . . ?
C01G C01R C01V C026 175.7(4) . . . . ?
C01G C01R C037 C02O -177.9(3) . . . . ?
C01G C01R C037 C03E 1.2(4) . . . . ?
C01G C025 C03E C037 0.9(4) . . . . ?
C01I C01S C022 C02F -3.2(8) . . . . ?
C01I C01S C022 C02Y 177.9(4) . . . . ?
C01I C01S C02T C02R 1.6(6) . . . . ?
C01I C01S C02T C040 -177.5(4) . . . . ?
C01I C02B C02P O00O 175.0(4) . . . . ?
C01I C02B C02P C02R 1.1(6) . . . . ?
C01J C01Z C025 C01G -2.1(6) . . . . ?
C01J C01Z C025 C03E 176.9(4) . . . . ?
C01J C02Q C02V C03F 85.5(4) . . . . ?
C01M C01C C01W C02L 0.5(6) . . . . ?
C01M C01C C02M C01K -83.9(5) . . . . ?
C01N C01G C01R C01V -1.1(7) . . . . ?
C01N C01G C01R C037 176.8(4) . . . . ?
C01N C01G C025 C01Z 1.3(6) . . . . ?
C01N C01G C025 C03E -177.9(3) . . . . ?
C01N C02Q C02V C03F -88.7(4) . . . . ?
C01O C01B C01U O00S -178.0(3) . . . . ?
C01O C01B C01U C021 -0.5(6) . . . . ?
C01O C02C C02N C01H -177.9(4) . . . . ?
C01O C02C C02N C01L 1.9(4) . . . . ?
C01P C02G C03C C02D -175.7(4) . . . . ?
C01P C02G C03C C03M 0.1(5) . . . . ?
C01P C03A C03M C03C -2.6(5) . . . . ?
C01P C03A C03M C03U 175.5(4) . . . . ?
C01Q C01A C023 O00R -178.8(3) . . . . ?
C01Q C01A C023 C02X -2.3(6) . . . . ?
C01Q C01A C02E C026 -91.2(5) . . . . ?
C01Q C02G C03C C02D 1.9(8) . . . . ?
C01Q C02G C03C C03M 177.6(4) . . . . ?
C01R C01G C01N C02Q -176.5(4) . . . . ?
C01R C01G C025 C01Z 179.0(3) . . . . ?
C01R C01G C025 C03E -0.2(4) . . . . ?
C01R C01V C026 C02E -174.7(3) . . . . ?
C01R C01V C026 C033 1.9(5) . . . . ?
C01R C037 C03E C025 -1.3(4) . . . . ?
C01S C01I C02B C024 -176.5(4) . . . . ?
C01S C01I C02B C02P 0.2(6) . . . . ?
C01S C022 C02F C02H -179.4(4) . . . . ?
C01S C022 C02Y C02I -180.0(4) . . . . ?
C01S C022 C02Y C040 -0.9(5) . . . . ?
C01S C02T C040 C02Y -0.7(5) . . . . ?
C01T C01D C029 C02L -173.6(4) . . . . ?
C01T C01D C029 C02U 1.1(6) . . . . ?
C01T C024 C02B C01I 90.7(4) . . . . ?
C01T C024 C02B C02P -85.9(5) . . . . ?
C01U C01B C01O C028 1.5(6) . . . . ?
C01U C01B C01O C02C -176.8(4) . . . . ?
C01U C021 C038 C02H -85.7(4) . . . . ?
C01V C01R C037 C02O 0.2(6) . . . . ?
C01V C01R C037 C03E 179.3(3) . . . . ?
C01V C026 C02E C01A 89.9(4) . . . . ?
C01V C026 C033 O00U 178.1(3) . . . . ?
C01V C026 C033 C02O -0.1(6) . . . . ?
C01W C01C C01M O00P 178.1(3) . . . . ?
C01W C01C C01M C02J 1.0(6) . . . . ?
C01W C01C C02M C01K 91.4(5) . . . . ?
C01Y C01H C02N C01L -1.5(6) . . . . ?
C01Y C01H C02N C02C 178.3(4) . . . . ?
C01Y C01K C020 C01L -1.2(5) . . . . ?
C01Y C01K C02M C01C 85.9(5) . . . . ?
C01Z C01J C02Q C01N 0.6(6) . . . . ?
C01Z C01J C02Q C02V -173.8(4) . . . . ?
C01Z C025 C03E C037 -178.2(4) . . . . ?
C020 C01K C01Y O00N -177.9(3) . . . . ?
C020 C01K C01Y C01H 0.1(6) . . . . ?
C020 C01K C02M C01C -90.7(5) . . . . ?
C020 C01L C028 C01E 0.6(7) . . . . ?
C020 C01L C028 C01O 178.4(4) . . . . ?
C020 C01L C02N C01H 0.4(6) . . . . ?
C020 C01L C02N C02C -179.4(3) . . . . ?
C021 C01E C028 C01L 176.6(4) . . . . ?
C021 C01E C028 C01O -0.9(6) . . . . ?
C022 C01S C02T C02R 179.3(4) . . . . ?
C022 C01S C02T C040 0.2(5) . . . . ?
C022 C02F C02H C02A 0.3(6) . . . . ?
C022 C02F C02H C038 175.2(4) . . . . ?
C022 C02Y C040 C02T 0.9(5) . . . . ?
C023 C01A C01Q C02G 0.3(6) . . . . ?
C023 C01A C02E C026 84.9(5) . . . . ?
C024 C01T C03H O00T 9.6(5) . . . . ?
C024 C01T C03H C02W -172.0(4) . . . . ?
C024 C02B C02P O00O -8.4(6) . . . . ?
C024 C02B C02P C02R 177.7(4) . . . . ?
C025 C01G C01N C02Q 0.6(6) . . . . ?
C025 C01G C01R C01V -178.5(4) . . . . ?
C025 C01G C01R C037 -0.6(4) . . . . ?
C027 C02D C03C C02G 174.4(4) . . . . ?
C027 C02D C03C C03M -0.9(6) . . . . ?
C028 C01E C021 C01U 1.8(5) . . . . ?
C028 C01E C021 C038 -172.2(3) . . . . ?
C028 C01L C020 C01K -175.6(4) . . . . ?
C028 C01L C02N C01H 177.6(3) . . . . ?
C028 C01L C02N C02C -2.2(4) . . . . ?
C028 C01O C02C C02N -1.0(4) . . . . ?
C029 C01D C01T C024 171.6(3) . . . . ?
C029 C01D C01T C03H -2.2(6) . . . . ?
C029 C02U C02W C03H -0.8(6) . . . . ?
C029 C02U C03B C01X 0.9(4) . . . . ?
C02A C02H C038 C021 86.4(4) . . . . ?
C02A C02I C02Y C022 -1.1(6) . . . . ?
C02A C02I C02Y C040 -180.0(4) . . . . ?
C02B C01I C01S C022 -178.7(4) . . . . ?
C02B C01I C01S C02T -1.5(6) . . . . ?
C02B C02P C02R C02T -1.0(7) . . . . ?
C02C C01O C028 C01E 177.7(3) . . . . ?
C02C C01O C028 C01L -0.3(4) . . . . ?
C02D C027 C036 C035 87.5(5) . . . . ?
C02D C027 C03W O013 176.8(4) . . . . ?
C02D C027 C03W C03U -0.5(7) . . . . ?
C02D C03C C03M C03A 178.0(4) . . . . ?
C02D C03C C03M C03U -0.3(6) . . . . ?
C02E C01A C01Q C02G 176.5(4) . . . . ?
C02E C01A C023 O00R 5.0(5) . . . . ?
C02E C01A C023 C02X -178.6(4) . . . . ?
C02E C026 C033 O00U -5.4(6) . . . . ?
C02E C026 C033 C02O 176.4(4) . . . . ?
C02F C022 C02Y C02I 0.9(6) . . . . ?
C02F C022 C02Y C040 -180.0(4) . . . . ?
C02F C02H C038 C021 -88.3(5) . . . . ?
C02G C01P C02X C023 -0.4(6) . . . . ?
C02G C01P C03A C03M 2.7(5) . . . . ?
C02G C03C C03M C03A 1.7(5) . . . . ?
C02G C03C C03M C03U -176.6(4) . . . . ?
C02H C02A C02I C02Y 0.9(6) . . . . ?
C02I C02A C02H C02F -0.5(6) . . . . ?
C02I C02A C02H C038 -175.3(4) . . . . ?
C02I C02Y C040 C02T 179.9(4) . . . . ?
C02J C01X C02L C01W 1.6(6) . . . . ?
C02J C01X C02L C029 -176.6(4) . . . . ?
C02J C01X C03B C02U 176.4(4) . . . . ?
C02K C032 C03S C03X 0.4(7) . . . . ?
C02K C032 C03S C04A 178.8(4) . . . . ?
C02K C035 C036 C027 -89.5(5) . . . . ?
C02K C035 C03P O011 -175.3(4) . . . . ?
C02K C035 C03P C03X -0.2(7) . . . . ?
C02L C01X C02J C01M -0.1(6) . . . . ?
C02L C01X C03B C02U -1.3(4) . . . . ?
C02L C029 C02U C02W 176.3(4) . . . . ?
C02L C029 C02U C03B -0.2(4) . . . . ?
C02M C01C C01M O00P -6.4(6) . . . . ?
C02M C01C C01M C02J 176.5(4) . . . . ?
C02M C01C C01W C02L -175.0(3) . . . . ?
C02M C01K C01Y O00N 5.4(5) . . . . ?
C02M C01K C01Y C01H -176.5(4) . . . . ?
C02M C01K C020 C01L 175.5(3) . . . . ?
C02N C01H C01Y O00N 179.3(3) . . . . ?
C02N C01H C01Y C01K 1.2(6) . . . . ?
C02N C01L C020 C01K 0.9(6) . . . . ?
C02N C01L C028 C01E -176.2(4) . . . . ?
C02N C01L C028 C01O 1.5(4) . . . . ?
C02O C037 C03E C025 177.8(4) . . . . ?
C02P C02R C02T C01S -0.4(6) . . . . ?
C02P C02R C02T C040 178.6(4) . . . . ?
C02Q C01J C01Z C025 1.2(6) . . . . ?
C02Q C02V C03F C02S 88.1(5) . . . . ?
C02Q C02V C03F C030 -86.3(5) . . . . ?
C02R C02T C040 C02Y -179.7(5) . . . . ?
C02S C02Z C032 C02K 0.6(8) . . . . ?
C02S C02Z C032 C03S -179.5(4) . . . . ?
C02S C02Z C03I C03K -0.4(7) . . . . ?
C02S C02Z C03I C04A -179.6(4) . . . . ?
C02T C01S C022 C02F 179.4(4) . . . . ?
C02T C01S C022 C02Y 0.4(5) . . . . ?
C02U C029 C02L C01W -178.7(4) . . . . ?
C02U C029 C02L C01X -0.7(4) . . . . ?
C02U C02W C03H O00T 178.1(3) . . . . ?
C02U C02W C03H C01T -0.3(6) . . . . ?
C02W C02U C03B C01X -175.3(4) . . . . ?
C02X C01P C02G C01Q -1.6(6) . . . . ?
C02X C01P C02G C03C 176.3(4) . . . . ?
C02X C01P C03A C03M -175.2(4) . . . . ?
C02Y C022 C02F C02H -0.5(6) . . . . ?
C02Z C02S C03F C02V -174.2(4) . . . . ?
C02Z C02S C03F C030 0.4(6) . . . . ?
C02Z C032 C03S C03X -179.6(4) . . . . ?
C02Z C032 C03S C04A -1.1(5) . . . . ?
C02Z C03I C03K C030 1.0(6) . . . . ?
C02Z C03I C04A C03S -1.0(5) . . . . ?
C031 P004 O00O C02P 175.0(3) . . . . ?
C031 P004 O00T C03H -173.4(3) . . . . ?
C031 C03D C049 C03T -0.9(7) . . . . ?
C031 C044 C04B C03T -0.1(7) . . . . ?
C032 C02K C035 C036 177.0(4) . . . . ?
C032 C02K C035 C03P 0.2(6) . . . . ?
C032 C02Z C03I C03K 179.6(4) . . . . ?
C032 C02Z C03I C04A 0.5(5) . . . . ?
C032 C03S C03X C03P -0.3(7) . . . . ?
C032 C03S C04A C03I 1.3(5) . . . . ?
C033 C026 C02E C01A -86.5(5) . . . . ?
C033 C02O C037 C01R 1.5(6) . . . . ?
C033 C02O C037 C03E -177.4(4) . . . . ?
C035 C02K C032 C02Z 179.6(4) . . . . ?
C035 C02K C032 C03S -0.3(6) . . . . ?
C035 C03P C03X C03S 0.2(7) . . . . ?
C036 C027 C02D C03C -172.8(4) . . . . ?
C036 C027 C03W O013 -9.1(6) . . . . ?
C036 C027 C03W C03U 173.7(4) . . . . ?
C036 C035 C03P O011 7.9(6) . . . . ?
C036 C035 C03P C03X -177.0(4) . . . . ?
C037 C01R C01V C026 -2.0(6) . . . . ?
C037 C02O C033 O00U -179.9(3) . . . . ?
C037 C02O C033 C026 -1.6(6) . . . . ?
C039 C042 C043 C045 2.2(7) . . . . ?
C039 C04D C04L O015 179.0(4) . . . . ?
C03A C01P C02G C01Q -179.7(4) . . . . ?
C03A C01P C02G C03C -1.8(5) . . . . ?
C03A C01P C02X C023 177.3(4) . . . . ?
C03A C03M C03U C03W -176.8(4) . . . . ?
C03B C01X C02J C01M -177.6(4) . . . . ?
C03B C01X C02L C01W 179.6(4) . . . . ?
C03B C01X C02L C029 1.3(4) . . . . ?
C03B C02U C02W C03H 175.0(4) . . . . ?
C03C C03M C03U C03W 1.1(6) . . . . ?
C03D C031 C044 C04B -1.7(7) . . . . ?
C03F C02S C02Z C032 179.6(4) . . . . ?
C03F C02S C02Z C03I -0.3(6) . . . . ?
C03F C030 C03K C03I -1.0(7) . . . . ?
C03G P002 O00R C023 -167.4(3) . . . . ?
C03G P002 O00U C033 167.4(3) . . . . ?
C03G C03L C04I C04K -0.3(7) . . . . ?
C03H C01T C024 C02B 85.9(4) . . . . ?
C03I C02Z C032 C02K -179.5(4) . . . . ?
C03I C02Z C032 C03S 0.4(5) . . . . ?
C03J C03V C041 Cl08 178.1(3) . . . . ?
C03J C03V C041 C03Y -0.7(7) . . . . ?
C03J C046 C04R O017 -178.1(4) . . . . ?
C03J C048 C04E C03Y -1.8(7) . . . . ?
C03K C030 C03F C02S 0.2(6) . . . . ?
C03K C030 C03F C02V 174.7(4) . . . . ?
C03K C03I C04A C03S 179.9(5) . . . . ?
C03L C03G C04M C04G 1.1(7) . . . . ?
C03L C04I C04K C04G -1.3(7) . . . . ?
C03M C03U C03W O013 -178.0(4) . . . . ?
C03M C03U C03W C027 -0.7(7) . . . . ?
C03O P001 O00M C02A -173.1(3) . . . . ?
C03O P001 O00S C01U 169.0(3) . . . . ?
C03O C04F C04S C04P 2.2(9) . . . . ?
C03O C04H C04U C04P -0.5(9) . . . . ?
C03P C035 C036 C027 87.2(5) . . . . ?
C03Q P003 O00N C01Y -168.7(3) . . . . ?
C03Q P003 O00P C01M 166.9(3) . . . . ?
C03Q C04C C04T C04V 0.8(8) . . . . ?
C03Q C04O C04W C04V 0.9(9) . . . . ?
C03R C039 C042 C043 -1.9(7) . . . . ?
C03R C039 C04D C04L -62.6(6) . . . . ?
C03R C03N C045 C043 -1.7(6) . . . . ?
C03V C03J C046 C04R 61.3(6) . . . . ?
C03V C03J C048 C04E -0.1(7) . . . . ?
C03W C027 C02D C03C 1.3(6) . . . . ?
C03W C027 C036 C035 -86.4(5) . . . . ?
C03X C03S C04A C03I 179.6(5) . . . . ?
C03Z P005 O00Q C030 168.0(3) . . . . ?
C03Z P005 O00V C01J -166.0(3) . . . . ?
C03Z C04N C04X C050 0.7(11) . . . . ?
C03Z C04Y C055 C050 3.2(15) . . . . ?
C041 C03Y C04E C048 2.4(7) . . . . ?
C042 C039 C03R C03N -0.2(6) . . . . ?
C042 C039 C04D C04L 117.0(5) . . . . ?
C042 C043 C045 C03N -0.4(7) . . . . ?
C044 C031 C03D C049 2.2(6) . . . . ?
C045 C03N C03R C039 1.9(6) . . . . ?
C046 C03J C03V C041 -179.4(4) . . . . ?
C046 C03J C048 C04E -179.3(4) . . . . ?
C047 P007 O011 C03P -172.8(3) . . . . ?
C047 P007 O013 C03W 173.2(3) . . . . ?
C047 C04Z C052 C04Q 0.9(13) . . . . ?
C047 C053 C056 C04Q 2.5(12) . . . . ?
C048 C03J C03V C041 1.3(7) . . . . ?
C048 C03J C046 C04R -119.5(5) . . . . ?
C049 C03T C04B C044 1.4(7) . . . . ?
C04A C03I C03K C030 -180.0(4) . . . . ?
C04A C03S C03X C03P -178.5(5) . . . . ?
C04B C03T C049 C03D -0.9(7) . . . . ?
C04C C03Q C04O C04W -1.0(7) . . . . ?
C04C C04T C04V C04W -0.9(9) . . . . ?
C04D C039 C03R C03N 179.4(4) . . . . ?
C04D C039 C042 C043 178.5(4) . . . . ?
C04E C03Y C041 Cl08 -180.0(3) . . . . ?
C04E C03Y C041 C03V -1.1(7) . . . . ?
C04F C03O C04H C04U 1.6(8) . . . . ?
C04H C03O C04F C04S -2.5(8) . . . . ?
C04K C04G C04M C03G -2.7(7) . . . . ?
C04M C03G C03L C04I 0.4(6) . . . . ?
C04M C04G C04K C04I 2.8(8) . . . . ?
C04N C03Z C04Y C055 -1.6(11) . . . . ?
C04N C04X C050 C055 0.9(13) . . . . ?
C04O C03Q C04C C04T 0.2(7) . . . . ?
C04S C04P C04U C04H 0.2(9) . . . . ?
C04T C04V C04W C04O 0.0(10) . . . . ?
C04U C04P C04S C04F -1.1(9) . . . . ?
C04X C050 C055 C04Y -2.7(15) . . . . ?
C04Y C03Z C04N C04X -0.3(9) . . . . ?
C04Z C047 C053 C056 -6.3(11) . . . . ?
C052 C04Q C056 C053 2.9(13) . . . . ?
C053 C047 C04Z C052 4.8(11) . . . . ?
C056 C04Q C052 C04Z -4.7(13) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.102 0.259 -0.049 427 145 ' '
2 -0.102 0.741 0.049 427 145 ' '
3 0.232 0.991 0.471 356 111 ' '
4 0.764 1.009 0.530 349 111 ' '

_platon_squeeze_void_probe_radius 1.20
_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_G30_F[3]A1-[P(O)Ph]3_4-Chloro-3-fluoroanisole
_database_code_depnum_ccdc_archive 'CCDC 2356646'
loop_
_audit_author_name
_audit_author_address
'heng li'
;Nanjing university
China
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2024-04-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        G30_F[3]A1-[P(O)Ph]3_4-Chloro-3-fluoroanisole
_chemical_formula_moiety         'C60 H39 O9 P3, 3(C7 H6 Cl F O), H2 O'
_chemical_formula_sum            'C81 H59 Cl3 F3 O13 P3'
_chemical_formula_weight         1496.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5831(11)
_cell_length_b                   14.6115(10)
_cell_length_c                   18.9586(15)
_cell_angle_alpha                74.170(3)
_cell_angle_beta                 73.795(3)
_cell_angle_gamma                80.974(3)
_cell_volume                     3462.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4425
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      21.51
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1158 before and 0.0818 after correction.
The Ratio of minimum to maximum transmission is 0.9309.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1712
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            136401
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.597
_diffrn_reflns_theta_min         1.153
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8569
_reflns_number_total             15888
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         15888
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.1831
_refine_ls_R_factor_gt           0.1002
_refine_ls_restrained_S_all      1.028
_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)+(0.1014P)²+15.5707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.3069
_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,H) groups
2. Restrained distances
 O8-C17
 1.43 with sigma of 0.01
 O8-C7
 1.43 with sigma of 0.01
 O8A-C7A = O8A-C17A
 1.43 with sigma of 0.01
 F5A-C3A
 1.35 with sigma of 0.01
 O028-C02L
 1.408 with sigma of 0.005
 O028-C02W
 1.402 with sigma of 0.003
 O8-C4
 2.45 with sigma of 0.04
 C4-C17
 3 with sigma of 0.04
3. Rigid bond restraints
 C02W, O028
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C4 \\sim C6 \\sim C3 \\sim C14 \\sim F5 \\sim C11 \\sim C7 \\sim O8: within 2A
with sigma of 0.033 and sigma for terminal atoms of 0.066 within 2A
C17 \\sim C6 \\sim C3 \\sim C14 \\sim F5 \\sim C11 \\sim C4 \\sim C7 \\sim O8:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F5A \\sim C17A \\sim O8A \\sim C7A \\sim C11A \\sim C4A \\sim C3A \\sim C14A
\\sim C6A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
C17 \\sim C17A \\sim O8A \\sim O8: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C02W \\sim O028 \\sim C02L: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(O1) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(C17) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
5. Others
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(Cl1A)=Sof(C6A)=Sof(C14A)=
 Sof(H14A)=Sof(C4A)=Sof(H4A)=Sof(C7A)=Sof(C11A)=Sof(H11A)=Sof(C3A)=Sof(F5A)=
 Sof(O8A)=1-FVAR(1)
 Sof(Cl1)=Sof(F5)=Sof(C7)=Sof(C11)=Sof(H11)=Sof(C3)=Sof(C6)=Sof(C14)=Sof(H14)=
 Sof(C4)=Sof(H4)=Sof(O8)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
6.a Riding coordinates:
 O1(H1A,H1B)
6.b Secondary CH2 refined with riding coordinates:
 C01C(H01B,H01C), C01D(H01D,H01E), C01G(H01F,H01G), C01H(H01H,H01I), C01J(H01K,
 H01L), C01L(H01N,H01O)
6.c Me refined with riding coordinates:
 C17A(H17D,H17E,H17F)
6.d Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00K(H00K), C00L(H00L), C00R(H00R), C00U(H00U), C00V(H00V),
 C00Z(H00Z), C015(H015), C01A(H01A), C01I(H01J), C01K(H01M), C01N(H01P),
 C01P(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C021(H021), C025(H025), C026(H026),
 C027(H027), C029(H029), C02A(H02A), C02D(H02D), C02G(H02G), C02J(H02J),
 C02K(H02K), C02M(H02M), C02P(H02P), C11(H11), C14(H14), C4(H4), C14A(H14A),
 C4A(H4A), C11A(H11A)
6.e Fitted hexagon refined as free rotating group:
 C7(C11,C3,C6,C14,C4), C6A(C14A,C4A,C7A,C11A,C3A)
6.f Idealised Me refined as rotating group:
 C02R(H02B,H02C,H02E), C02W(H02F,H02H,H02I), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_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
P001 P 0.46580(10) 0.58500(10) 0.59887(8) 0.0332(3) Uani 1 1 d . . . . .
P002 P 0.66178(11) -0.01556(10) 1.06252(8) 0.0364(3) Uani 1 1 d . . . . .
P003 P 1.22810(11) 0.11241(11) 0.50410(9) 0.0427(4) Uani 1 1 d . . . . .
Cl04 Cl 0.9352(2) 0.5339(2) 0.76080(16) 0.1098(9) Uani 1 1 d . . . . .
Cl00 Cl 0.8125(3) 0.3156(3) 1.17760(19) 0.1558(16) Uani 1 1 d . . . . .
O007 O 1.2097(3) 0.2244(3) 0.4718(2) 0.0399(9) Uani 1 1 d . . . . .
O008 O 0.6067(3) 0.0829(3) 1.0804(2) 0.0387(9) Uani 1 1 d . . . . .
O009 O 0.5746(3) 0.6228(3) 0.5510(2) 0.0366(8) Uani 1 1 d . . . . .
O00A O 0.7788(3) -0.0165(3) 1.0639(2) 0.0382(8) Uani 1 1 d . . . . .
O00B O 0.4561(3) 0.4865(3) 0.6003(2) 0.0383(8) Uani 1 1 d . . . . .
O00C O 0.4487(3) 0.6031(3) 0.6807(2) 0.0386(9) Uani 1 1 d . . . . .
O00D O 1.2658(3) 0.0971(3) 0.5790(2) 0.0467(10) Uani 1 1 d . . . . .
O00E O 0.6489(3) -0.0312(3) 0.9932(2) 0.0447(9) Uani 1 1 d . . . . .
O00F O 1.1402(3) 0.0598(3) 0.5146(3) 0.0618(13) Uani 1 1 d . . . . .
C00G C 0.9923(4) 0.0886(4) 0.8632(3) 0.0321(11) Uani 1 1 d . . . . .
C00H C 0.8513(4) 0.4582(4) 0.5571(3) 0.0334(11) Uani 1 1 d . . . . .
C00I C 0.8074(4) 0.5064(4) 0.6128(3) 0.0334(11) Uani 1 1 d . . . . .
H00I H 0.8410 0.5028 0.6514 0.040 Uiso 1 1 calc R U . . .
C00J C 0.9839(4) -0.0102(4) 0.8898(3) 0.0349(11) Uani 1 1 d . . . . .
C00K C 1.0237(4) 0.3715(3) 0.5856(3) 0.0318(11) Uani 1 1 d . . . . .
H00K H 1.0154 0.3945 0.6294 0.038 Uiso 1 1 calc R U . . .
C00L C 0.9317(4) 0.1523(4) 0.9042(3) 0.0348(11) Uani 1 1 d . . . . .
H00L H 0.9395 0.2187 0.8862 0.042 Uiso 1 1 calc R U . . .
C00M C 1.0663(4) 0.1057(4) 0.7890(3) 0.0339(11) Uani 1 1 d . . . . .
C00N C 0.5694(4) 0.4064(4) 0.8464(3) 0.0352(11) Uani 1 1 d . . . . .
C00O C 0.8045(4) 0.4629(4) 0.4990(3) 0.0343(11) Uani 1 1 d . . . . .
C00P C 0.7129(4) 0.5609(3) 0.6125(3) 0.0321(11) Uani 1 1 d . . . . .
C00Q C 0.9484(4) 0.3974(3) 0.5445(3) 0.0302(10) Uani 1 1 d . . . . .
C00R C 0.7112(4) 0.5171(4) 0.4976(3) 0.0366(12) Uani 1 1 d . . . . .
H00R H 0.6783 0.5219 0.4585 0.044 Uiso 1 1 calc R U . . .
C00S C 1.1033(4) 0.0183(4) 0.7705(3) 0.0386(12) Uani 1 1 d . . . . .
C00T C 0.8515(4) 0.0199(4) 0.9960(3) 0.0354(11) Uani 1 1 d . . . . .
C00U C 0.9130(4) -0.0451(4) 0.9573(3) 0.0376(12) Uani 1 1 d . . . . .
H00U H 0.9068 -0.1118 0.9764 0.045 Uiso 1 1 calc R U . . .
C00V C 0.6842(4) 0.2994(4) 0.9312(3) 0.0340(11) Uani 1 1 d . . . . .
H00V H 0.7420 0.3357 0.9081 0.041 Uiso 1 1 calc R U . . .
C00W C 0.4671(4) 0.4023(4) 0.8433(3) 0.0360(11) Uani 1 1 d . . . . .
C00X C 0.8594(4) 0.1181(4) 0.9717(3) 0.0332(11) Uani 1 1 d . . . . .
C00Y C 0.6034(4) 0.1652(4) 1.0204(3) 0.0363(12) Uani 1 1 d . . . . .
C00Z C 0.6296(4) 0.4754(4) 0.7949(3) 0.0342(11) Uani 1 1 d . . . . .
H00Z H 0.6976 0.4781 0.7981 0.041 Uiso 1 1 calc R U . . .
C010 C 1.1103(4) 0.3125(4) 0.5626(3) 0.0330(11) Uani 1 1 d . . . . .
C011 C 0.5935(4) 0.3275(4) 0.9072(3) 0.0356(11) Uani 1 1 d . . . . .
C012 C 1.1637(4) 0.1891(4) 0.6661(3) 0.0368(12) Uani 1 1 d . . . . .
C013 C 0.4898(4) 0.5355(4) 0.7365(3) 0.0346(11) Uani 1 1 d . . . . .
C014 C 0.5910(4) 0.5406(4) 0.7385(3) 0.0336(11) Uani 1 1 d . . . . .
C015 C 0.4273(4) 0.4677(4) 0.7881(3) 0.0360(11) Uani 1 1 d . . . . .
H015 H 0.3587 0.4664 0.7856 0.043 Uiso 1 1 calc R U . . .
C016 C 0.3811(4) 0.6780(4) 0.5593(3) 0.0373(12) Uani 1 1 d . . . . .
C017 C 0.5070(4) 0.2747(4) 0.9411(3) 0.0374(12) Uani 1 1 d . . . . .
C018 C 0.9603(4) 0.3644(4) 0.4802(3) 0.0351(11) Uani 1 1 d . . . . .
C019 C 0.6677(4) 0.5636(4) 0.5543(3) 0.0340(11) Uani 1 1 d . . . . .
C01A C 1.0967(4) 0.1905(4) 0.7377(3) 0.0366(12) Uani 1 1 d . . . . .
H01A H 1.0723 0.2497 0.7509 0.044 Uiso 1 1 calc R U . . .
C01B C 1.1186(4) 0.2803(4) 0.4980(3) 0.0367(12) Uani 1 1 d . . . . .
C01C C 0.7883(4) 0.1860(4) 1.0154(3) 0.0383(12) Uani 1 1 d . . . . .
H01B H 0.8244 0.2428 1.0087 0.046 Uiso 1 1 calc R U . . .
H01C H 0.7710 0.1540 1.0700 0.046 Uiso 1 1 calc R U . . .
C01D C 0.6599(4) 0.6092(4) 0.6765(3) 0.0352(11) Uani 1 1 d . . . . .
H01D H 0.7119 0.6271 0.6967 0.042 Uiso 1 1 calc R U . . .
H01E H 0.6183 0.6680 0.6574 0.042 Uiso 1 1 calc R U . . .
C01E C 0.6894(4) 0.2180(4) 0.9891(3) 0.0346(11) Uani 1 1 d . . . . .
C01F C 0.6123(4) -0.1000(4) 1.1483(3) 0.0372(12) Uani 1 1 d . . . . .
C01G C 1.1903(4) 0.2811(4) 0.6084(3) 0.0377(12) Uani 1 1 d . . . . .
H01F H 1.2592 0.2719 0.5744 0.045 Uiso 1 1 calc R U . . .
H01G H 1.1922 0.3310 0.6343 0.045 Uiso 1 1 calc R U . . .
C01H C 1.0552(4) -0.0631(4) 0.8351(3) 0.0403(12) Uani 1 1 d . . . . .
H01H H 1.0169 -0.1011 0.8174 0.048 Uiso 1 1 calc R U . . .
H01I H 1.1081 -0.1059 0.8579 0.048 Uiso 1 1 calc R U . . .
C01I C 1.0456(4) 0.3042(4) 0.4561(3) 0.0383(12) Uani 1 1 d . . . . .
H01J H 1.0535 0.2804 0.4127 0.046 Uiso 1 1 calc R U . . .
C01J C 0.4191(4) 0.3216(4) 0.9056(3) 0.0405(12) Uani 1 1 d . . . . .
H01K H 0.3944 0.2765 0.8851 0.049 Uiso 1 1 calc R U . . .
H01L H 0.3610 0.3457 0.9427 0.049 Uiso 1 1 calc R U . . .
C01K C 0.5119(4) 0.1917(4) 0.9979(3) 0.0392(12) Uani 1 1 d . . . . .
H01M H 0.4547 0.1545 1.0206 0.047 Uiso 1 1 calc R U . . .
C01L C 0.8698(4) 0.4061(4) 0.4446(3) 0.0399(12) Uani 1 1 d . . . . .
H01N H 0.8931 0.4476 0.3933 0.048 Uiso 1 1 calc R U . . .
H01O H 0.8321 0.3551 0.4416 0.048 Uiso 1 1 calc R U . . .
C01M C 1.1975(4) 0.1004(4) 0.6501(3) 0.0417(13) Uani 1 1 d . . . . .
C01N C 0.5095(4) -0.1173(4) 1.1650(3) 0.0447(14) Uani 1 1 d . . . . .
H01P H 0.4663 -0.0800 1.1341 0.054 Uiso 1 1 calc R U . . .
F01O F 1.1413(5) 0.4367(5) 0.7407(3) 0.124(2) Uani 1 1 d . . . . .
C01P C 1.1691(4) 0.0145(4) 0.7010(3) 0.0436(13) Uani 1 1 d . . . . .
H01Q H 1.1943 -0.0449 0.6883 0.052 Uiso 1 1 calc R U . . .
F01Q F 0.7491(6) 0.4620(5) 1.0585(4) 0.128(2) Uani 1 1 d . . . . .
C01R C 0.4701(5) -0.1895(5) 1.2272(3) 0.0496(15) Uani 1 1 d . . . . .
H01R H 0.3997 -0.2010 1.2391 0.059 Uiso 1 1 calc R U . . .
C01S C 0.5329(5) -0.2447(5) 1.2719(3) 0.0517(15) Uani 1 1 d . . . . .
H01S H 0.5062 -0.2949 1.3136 0.062 Uiso 1 1 calc R U . . .
C01T C 0.3087(5) 0.7331(5) 0.6022(4) 0.0518(16) Uani 1 1 d . . . . .
H01T H 0.3038 0.7228 0.6547 0.062 Uiso 1 1 calc R U . . .
C01U C 0.6753(5) -0.1544(5) 1.1942(4) 0.0537(16) Uani 1 1 d . . . . .
H01U H 0.7454 -0.1426 1.1836 0.064 Uiso 1 1 calc R U . . .
C01V C 1.3435(5) 0.0836(4) 0.4383(4) 0.0468(14) Uani 1 1 d . . . . .
C01W C 0.2436(5) 0.8036(5) 0.5677(5) 0.0597(19) Uani 1 1 d . . . . .
H01W H 0.1948 0.8416 0.5969 0.072 Uiso 1 1 calc R U . . .
C01X C 0.3849(5) 0.6937(5) 0.4834(4) 0.0571(18) Uani 1 1 d . . . . .
H01X H 0.4329 0.6554 0.4539 0.069 Uiso 1 1 calc R U . . .
C01Y C 0.6333(5) -0.2266(5) 1.2559(4) 0.0561(17) Uani 1 1 d . . . . .
H01Y H 0.6757 -0.2640 1.2875 0.067 Uiso 1 1 calc R U . . .
C01Z C 0.2491(6) 0.8186(5) 0.4924(4) 0.064(2) Uani 1 1 d . . . . .
H01Z H 0.2040 0.8665 0.4694 0.077 Uiso 1 1 calc R U . . .
O020 O 1.1395(6) 0.3008(6) 0.9926(5) 0.120(3) Uani 1 1 d . . . . .
C021 C 1.4387(5) 0.1033(6) 0.4410(4) 0.066(2) Uani 1 1 d . . . . .
H021 H 1.4438 0.1334 0.4782 0.079 Uiso 1 1 calc R U . . .
C024 C 0.9909(6) 0.4642(6) 0.8315(5) 0.066(2) Uani 1 1 d . . . . .
C025 C 0.3206(6) 0.7638(6) 0.4497(4) 0.076(2) Uani 1 1 d . . . . .
H025 H 0.3254 0.7745 0.3972 0.091 Uiso 1 1 calc R U . . .
C026 C 0.9852(7) 0.3967(6) 0.9624(5) 0.073(2) Uani 1 1 d . . . . .
H026 H 0.9491 0.3880 1.0141 0.087 Uiso 1 1 calc R U . . .
C027 C 0.9397(7) 0.4499(6) 0.9058(5) 0.075(2) Uani 1 1 d . . . . .
H027 H 0.8709 0.4772 0.9191 0.090 Uiso 1 1 calc R U . . .
O028 O 0.4243(8) 0.3776(7) 1.0859(5) 0.145(3) Uani 1 1 d D U . . .
C029 C 1.3358(6) 0.0434(6) 0.3830(5) 0.079(2) Uani 1 1 d . . . . .
H029 H 1.2701 0.0328 0.3799 0.095 Uiso 1 1 calc R U . . .
C02A C 1.1376(7) 0.3673(6) 0.8669(5) 0.081(2) Uani 1 1 d . . . . .
H02A H 1.2049 0.3373 0.8527 0.098 Uiso 1 1 calc R U . . .
C02B C 1.0897(7) 0.4229(7) 0.8139(5) 0.078(2) Uani 1 1 d . . . . .
C02D C 1.5271(6) 0.0787(7) 0.3887(5) 0.082(3) Uani 1 1 d . . . . .
H02D H 1.5924 0.0926 0.3901 0.098 Uiso 1 1 calc R U . . .
C02F C 1.0854(8) 0.3561(6) 0.9417(6) 0.079(2) Uani 1 1 d . . . . .
C02G C 1.5199(8) 0.0348(7) 0.3357(6) 0.094(3) Uani 1 1 d . . . . .
H02G H 1.5808 0.0157 0.3019 0.113 Uiso 1 1 calc R U . . .
C02I C 0.6760(11) 0.3986(7) 1.0941(6) 0.096(3) Uani 1 1 d . . . . .
C02J C 0.6251(16) 0.2635(9) 1.1891(7) 0.134(6) Uani 1 1 d . . . . .
H02J H 0.6404 0.2109 1.2280 0.161 Uiso 1 1 calc R U . . .
C02K C 0.5868(10) 0.4170(9) 1.0722(6) 0.099(3) Uani 1 1 d . . . . .
H02K H 0.5755 0.4702 1.0324 0.119 Uiso 1 1 calc R U . . .
C02L C 0.5167(10) 0.3566(12) 1.1092(9) 0.132(4) Uani 1 1 d D U . . .
C02M C 1.4251(9) 0.0178(7) 0.3306(6) 0.107(4) Uani 1 1 d . . . . .
H02M H 1.4203 -0.0107 0.2925 0.128 Uiso 1 1 calc R U . . .
C02N C 0.6956(11) 0.3262(9) 1.1520(6) 0.113(4) Uani 1 1 d . . . . .
C02P C 0.5267(17) 0.2737(11) 1.1715(9) 0.156(7) Uani 1 1 d . . . . .
H02P H 0.4745 0.2315 1.1973 0.187 Uiso 1 1 calc R U . . .
C02R C 1.0898(12) 0.2889(8) 1.0706(6) 0.129(5) Uani 1 1 d . . . . .
H02B H 1.1327 0.2441 1.1009 0.194 Uiso 1 1 calc R U . . .
H02C H 1.0230 0.2639 1.0811 0.194 Uiso 1 1 calc R U . . .
H02E H 1.0794 0.3507 1.0837 0.194 Uiso 1 1 calc R U . . .
C02W C 0.3453(11) 0.3178(11) 1.1257(8) 0.178(6) Uani 1 1 d D U . . .
H02F H 0.3131 0.3327 1.1748 0.267 Uiso 1 1 calc R U . . .
H02H H 0.3740 0.2510 1.1335 0.267 Uiso 1 1 calc R U . . .
H02I H 0.2936 0.3279 1.0965 0.267 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8037(10) 0.2730(6) 0.7375(5) 0.055(2) Uani 0.463(6) 1 d . . P A 1
F5 F 0.9198(7) 0.1623(7) 0.6265(5) 0.069(3) Uani 0.463(6) 1 d . U P A 1
C7 C 0.8231(11) -0.0446(5) 0.7619(6) 0.068(3) Uani 0.463(6) 1 d DG U P A 1
C11 C 0.8755(10) 0.0123(7) 0.6944(5) 0.058(3) Uani 0.463(6) 1 d G U P A 1
H11 H 0.9139 -0.0157 0.6542 0.069 Uiso 0.463(6) 1 calc R U P A 1
C3 C 0.8719(10) 0.1103(7) 0.6858(5) 0.049(3) Uani 0.463(6) 1 d G U P A 1
C6 C 0.8158(10) 0.1513(5) 0.7447(6) 0.046(3) Uani 0.463(6) 1 d G U P A 1
C14 C 0.7634(8) 0.0944(6) 0.8121(5) 0.050(3) Uani 0.463(6) 1 d G U P A 1
H14 H 0.7250 0.1224 0.8524 0.060 Uiso 0.463(6) 1 calc R U P A 1
C4 C 0.7670(10) -0.0035(6) 0.8207(5) 0.054(3) Uani 0.463(6) 1 d DG U P A 1
H4 H 0.7312 -0.0425 0.8669 0.065 Uiso 0.463(6) 1 calc R U P A 1
O8 O 0.8316(15) -0.1444(7) 0.7718(10) 0.101(4) Uani 0.463(6) 1 d D U P A 1
C17 C 0.738(2) -0.190(2) 0.791(2) 0.211(12) Uani 0.463(6) 1 d D U P A 1
H17A H 0.7358 -0.2162 0.7493 0.316 Uiso 0.463(6) 1 calc R U P A 1
H17B H 0.6791 -0.1435 0.8008 0.316 Uiso 0.463(6) 1 calc R U P A 1
H17C H 0.7366 -0.2422 0.8368 0.316 Uiso 0.463(6) 1 calc R U P A 1
C17A C 0.818(3) 0.276(2) 0.7241(18) 0.063(9) Uani 0.537(6) 1 d D U P A 2
H17D H 0.7875 0.3315 0.7445 0.094 Uiso 0.537(6) 1 calc R U P A 2
H17E H 0.8929 0.2708 0.7159 0.094 Uiso 0.537(6) 1 calc R U P A 2
H17F H 0.8008 0.2829 0.6759 0.094 Uiso 0.537(6) 1 calc R U P A 2
Cl1A Cl 0.9261(8) -0.1803(5) 0.7034(4) 0.181(4) Uani 0.537(6) 1 d . . P A 2
C6A C 0.8875(11) -0.0668(8) 0.7170(9) 0.100(5) Uani 0.537(6) 1 d G U P A 2
C14A C 0.9239(9) 0.0169(11) 0.6671(6) 0.098(5) Uani 0.537(6) 1 d G U P A 2
H14A H 0.9730 0.0144 0.6207 0.117 Uiso 0.537(6) 1 calc R U P A 2
C4A C 0.8884(11) 0.1043(9) 0.6851(7) 0.097(7) Uani 0.537(6) 1 d G U P A 2
H4A H 0.9133 0.1615 0.6510 0.116 Uiso 0.537(6) 1 calc R U P A 2
C7A C 0.8166(11) 0.1080(8) 0.7530(8) 0.077(4) Uani 0.537(6) 1 d DG U P A 2
C11A C 0.7803(9) 0.0243(10) 0.8029(6) 0.090(6) Uani 0.537(6) 1 d G U P A 2
H11A H 0.7312 0.0268 0.8493 0.108 Uiso 0.537(6) 1 calc R U P A 2
C3A C 0.8157(11) -0.0631(8) 0.7849(8) 0.107(6) Uani 0.537(6) 1 d DG U P A 2
F5A F 0.7779(14) -0.1423(9) 0.8335(10) 0.167(6) Uani 0.537(6) 1 d D U P A 2
O8A O 0.7783(9) 0.1915(8) 0.7765(7) 0.095(4) Uani 0.537(6) 1 d D U P A 2
O1 O 1.0134(11) -0.0798(10) 0.5509(9) 0.243(6) Uani 1 1 d . U . . .
H1A H 0.9992 -0.1096 0.5986 0.365 Uiso 1 1 d R U . . .
H1B H 0.9571 -0.0784 0.5371 0.365 Uiso 1 1 d 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
P001 O009 1.595(4) . ?
P001 O00B 1.458(4) . ?
P001 O00C 1.592(4) . ?
P001 C016 1.780(5) . ?
P002 O008 1.591(4) . ?
P002 O00A 1.595(4) . ?
P002 O00E 1.455(4) . ?
P002 C01F 1.781(6) . ?
P003 O007 1.589(4) . ?
P003 O00D 1.590(5) . ?
P003 O00F 1.459(5) . ?
P003 C01V 1.783(6) . ?
Cl04 C024 1.728(9) . ?
Cl00 C02N 1.758(14) . ?
O007 C01B 1.417(6) . ?
O008 C00Y 1.417(6) . ?
O009 C019 1.422(6) . ?
O00A C00T 1.413(6) . ?
O00C C013 1.412(6) . ?
O00D C01M 1.415(6) . ?
C00G C00J 1.405(7) . ?
C00G C00L 1.394(7) . ?
C00G C00M 1.466(7) . ?
C00H C00I 1.374(7) . ?
C00H C00O 1.400(7) . ?
C00H C00Q 1.469(7) . ?
C00I H00I 0.9500 . ?
C00I C00P 1.401(7) . ?
C00J C00U 1.391(7) . ?
C00J C01H 1.502(7) . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.399(7) . ?
C00K C010 1.385(7) . ?
C00L H00L 0.9500 . ?
C00L C00X 1.399(7) . ?
C00M C00S 1.397(7) . ?
C00M C01A 1.389(7) . ?
C00N C00W 1.419(7) . ?
C00N C00Z 1.383(7) . ?
C00N C011 1.461(7) . ?
C00O C00R 1.388(7) . ?
C00O C01L 1.504(7) . ?
C00P C019 1.392(7) . ?
C00P C01D 1.520(7) . ?
C00Q C018 1.390(7) . ?
C00R H00R 0.9500 . ?
C00R C019 1.373(7) . ?
C00S C01H 1.531(8) . ?
C00S C01P 1.380(8) . ?
C00T C00U 1.389(8) . ?
C00T C00X 1.395(7) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C011 1.395(7) . ?
C00V C01E 1.389(7) . ?
C00W C015 1.381(7) . ?
C00W C01J 1.504(8) . ?
C00X C01C 1.517(7) . ?
C00Y C01E 1.398(8) . ?
C00Y C01K 1.389(8) . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.388(7) . ?
C010 C01B 1.398(8) . ?
C010 C01G 1.517(7) . ?
C011 C017 1.407(8) . ?
C012 C01A 1.412(8) . ?
C012 C01G 1.504(7) . ?
C012 C01M 1.389(8) . ?
C013 C014 1.399(7) . ?
C013 C015 1.389(8) . ?
C014 C01D 1.516(7) . ?
C015 H015 0.9500 . ?
C016 C01T 1.392(8) . ?
C016 C01X 1.382(8) . ?
C017 C01J 1.513(7) . ?
C017 C01K 1.392(8) . ?
C018 C01I 1.389(7) . ?
C018 C01L 1.531(7) . ?
C01A H01A 0.9500 . ?
C01B C01I 1.383(7) . ?
C01C H01B 0.9900 . ?
C01C H01C 0.9900 . ?
C01C C01E 1.524(7) . ?
C01D H01D 0.9900 . ?
C01D H01E 0.9900 . ?
C01F C01N 1.392(8) . ?
C01F C01U 1.394(8) . ?
C01G H01F 0.9900 . ?
C01G H01G 0.9900 . ?
C01H H01H 0.9900 . ?
C01H H01I 0.9900 . ?
C01I H01J 0.9500 . ?
C01J H01K 0.9900 . ?
C01J H01L 0.9900 . ?
C01K H01M 0.9500 . ?
C01L H01N 0.9900 . ?
C01L H01O 0.9900 . ?
C01M C01P 1.393(8) . ?
C01N H01P 0.9500 . ?
C01N C01R 1.391(8) . ?
F01O C02B 1.345(10) . ?
C01P H01Q 0.9500 . ?
F01Q C02I 1.367(13) . ?
C01R H01R 0.9500 . ?
C01R C01S 1.382(9) . ?
C01S H01S 0.9500 . ?
C01S C01Y 1.364(9) . ?
C01T H01T 0.9500 . ?
C01T C01W 1.392(8) . ?
C01U H01U 0.9500 . ?
C01U C01Y 1.397(9) . ?
C01V C021 1.385(9) . ?
C01V C029 1.369(10) . ?
C01W H01W 0.9500 . ?
C01W C01Z 1.367(10) . ?
C01X H01X 0.9500 . ?
C01X C025 1.376(9) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C025 1.382(10) . ?
O020 C02F 1.382(10) . ?
O020 C02R 1.419(13) . ?
C021 H021 0.9500 . ?
C021 C02D 1.395(9) . ?
C024 C027 1.361(11) . ?
C024 C02B 1.371(12) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C027 1.378(12) . ?
C026 C02F 1.390(12) . ?
C027 H027 0.9500 . ?
O028 C02L 1.408(5) . ?
O028 C02W 1.402(3) . ?
C029 H029 0.9500 . ?
C029 C02M 1.409(11) . ?
C02A H02A 0.9500 . ?
C02A C02B 1.358(12) . ?
C02A C02F 1.375(12) . ?
C02D H02D 0.9500 . ?
C02D C02G 1.362(14) . ?
C02G H02G 0.9500 . ?
C02G C02M 1.383(14) . ?
C02I C02K 1.353(15) . ?
C02I C02N 1.356(14) . ?
C02J H02J 0.9500 . ?
C02J C02N 1.341(19) . ?
C02J C02P 1.44(2) . ?
C02K H02K 0.9500 . ?
C02K C02L 1.316(17) . ?
C02L C02P 1.46(2) . ?
C02M H02M 0.9500 . ?
C02P H02P 0.9500 . ?
C02R H02B 0.9800 . ?
C02R H02C 0.9800 . ?
C02R H02E 0.9800 . ?
C02W H02F 0.9800 . ?
C02W H02H 0.9800 . ?
C02W H02I 0.9800 . ?
Cl1 C6 1.731(10) . ?
F5 C3 1.244(11) . ?
C7 C11 1.3900 . ?
C7 C4 1.3900 . ?
C7 O8 1.408(9) . ?
C11 H11 0.9500 . ?
C11 C3 1.3900 . ?
C3 C6 1.3900 . ?
C6 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C4 1.3900 . ?
C4 H4 0.9500 . ?
O8 C17 1.435(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C17A O8A 1.427(10) . ?
Cl1A C6A 1.725(11) . ?
C6A C14A 1.3900 . ?
C6A C3A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C7A 1.3900 . ?
C7A C11A 1.3900 . ?
C7A O8A 1.388(9) . ?
C11A H11A 0.9500 . ?
C11A C3A 1.3900 . ?
C3A F5A 1.339(9) . ?
O1 H1A 0.8701 . ?
O1 H1B 0.8703 . ?

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
O009 P001 C016 100.6(2) . . ?
O00B P001 O009 114.2(2) . . ?
O00B P001 O00C 113.5(2) . . ?
O00B P001 C016 119.3(2) . . ?
O00C P001 O009 106.0(2) . . ?
O00C P001 C016 101.4(2) . . ?
O008 P002 O00A 105.7(2) . . ?
O008 P002 C01F 102.4(2) . . ?
O00A P002 C01F 102.4(2) . . ?
O00E P002 O008 113.9(2) . . ?
O00E P002 O00A 114.1(2) . . ?
O00E P002 C01F 116.9(3) . . ?
O007 P003 O00D 107.0(2) . . ?
O007 P003 C01V 101.5(2) . . ?
O00D P003 C01V 102.4(3) . . ?
O00F P003 O007 114.2(3) . . ?
O00F P003 O00D 113.7(3) . . ?
O00F P003 C01V 116.6(3) . . ?
C01B O007 P003 123.9(3) . . ?
C00Y O008 P002 120.0(3) . . ?
C019 O009 P001 121.2(3) . . ?
C00T O00A P002 119.3(3) . . ?
C013 O00C P001 120.6(3) . . ?
C01M O00D P003 123.0(4) . . ?
C00J C00G C00M 108.2(5) . . ?
C00L C00G C00J 120.9(5) . . ?
C00L C00G C00M 130.8(5) . . ?
C00I C00H C00O 121.6(5) . . ?
C00I C00H C00Q 130.4(5) . . ?
C00O C00H C00Q 107.9(5) . . ?
C00H C00I H00I 120.2 . . ?
C00H C00I C00P 119.6(5) . . ?
C00P C00I H00I 120.2 . . ?
C00G C00J C01H 110.7(5) . . ?
C00U C00J C00G 119.8(5) . . ?
C00U C00J C01H 129.4(5) . . ?
C00Q C00K H00K 119.9 . . ?
C010 C00K H00K 119.9 . . ?
C010 C00K C00Q 120.2(5) . . ?
C00G C00L H00L 120.0 . . ?
C00G C00L C00X 119.9(5) . . ?
C00X C00L H00L 120.0 . . ?
C00S C00M C00G 109.0(5) . . ?
C01A C00M C00G 130.7(5) . . ?
C01A C00M C00S 120.2(5) . . ?
C00W C00N C011 108.5(5) . . ?
C00Z C00N C00W 120.7(5) . . ?
C00Z C00N C011 130.7(5) . . ?
C00H C00O C01L 110.8(4) . . ?
C00R C00O C00H 119.3(5) . . ?
C00R C00O C01L 129.9(5) . . ?
C00I C00P C01D 120.3(5) . . ?
C019 C00P C00I 117.5(5) . . ?
C019 C00P C01D 122.1(4) . . ?
C00K C00Q C00H 130.4(5) . . ?
C018 C00Q C00H 109.4(4) . . ?
C018 C00Q C00K 120.2(5) . . ?
C00O C00R H00R 120.9 . . ?
C019 C00R C00O 118.3(5) . . ?
C019 C00R H00R 120.9 . . ?
C00M C00S C01H 109.7(5) . . ?
C01P C00S C00M 120.9(5) . . ?
C01P C00S C01H 129.3(5) . . ?
C00U C00T O00A 117.7(5) . . ?
C00U C00T C00X 123.2(5) . . ?
C00X C00T O00A 119.1(5) . . ?
C00J C00U H00U 120.9 . . ?
C00T C00U C00J 118.3(5) . . ?
C00T C00U H00U 120.9 . . ?
C011 C00V H00V 120.2 . . ?
C01E C00V H00V 120.2 . . ?
C01E C00V C011 119.5(5) . . ?
C00N C00W C01J 109.8(5) . . ?
C015 C00W C00N 119.6(5) . . ?
C015 C00W C01J 130.7(5) . . ?
C00L C00X C01C 121.2(5) . . ?
C00T C00X C00L 117.9(5) . . ?
C00T C00X C01C 120.9(5) . . ?
C01E C00Y O008 119.2(5) . . ?
C01K C00Y O008 117.5(5) . . ?
C01K C00Y C01E 123.3(5) . . ?
C00N C00Z H00Z 119.9 . . ?
C00N C00Z C014 120.2(5) . . ?
C014 C00Z H00Z 119.9 . . ?
C00K C010 C01B 117.6(5) . . ?
C00K C010 C01G 120.5(5) . . ?
C01B C010 C01G 121.8(5) . . ?
C00V C011 C00N 130.5(5) . . ?
C00V C011 C017 120.9(5) . . ?
C017 C011 C00N 108.6(5) . . ?
C01A C012 C01G 120.2(5) . . ?
C01M C012 C01A 117.3(5) . . ?
C01M C012 C01G 122.3(5) . . ?
C014 C013 O00C 118.8(5) . . ?
C015 C013 O00C 118.5(5) . . ?
C015 C013 C014 122.7(5) . . ?
C00Z C014 C013 118.2(5) . . ?
C00Z C014 C01D 120.7(5) . . ?
C013 C014 C01D 120.9(5) . . ?
C00W C015 C013 118.6(5) . . ?
C00W C015 H015 120.7 . . ?
C013 C015 H015 120.7 . . ?
C01T C016 P001 122.8(5) . . ?
C01X C016 P001 118.4(4) . . ?
C01X C016 C01T 118.7(5) . . ?
C011 C017 C01J 110.0(5) . . ?
C01K C017 C011 120.2(5) . . ?
C01K C017 C01J 129.8(5) . . ?
C00Q C018 C01L 109.5(4) . . ?
C01I C018 C00Q 121.1(5) . . ?
C01I C018 C01L 129.3(5) . . ?
C00P C019 O009 118.0(4) . . ?
C00R C019 O009 118.3(5) . . ?
C00R C019 C00P 123.6(5) . . ?
C00M C01A C012 120.3(5) . . ?
C00M C01A H01A 119.9 . . ?
C012 C01A H01A 119.9 . . ?
C010 C01B O007 117.8(5) . . ?
C01I C01B O007 118.3(5) . . ?
C01I C01B C010 123.8(5) . . ?
C00X C01C H01B 109.2 . . ?
C00X C01C H01C 109.2 . . ?
C00X C01C C01E 111.9(4) . . ?
H01B C01C H01C 107.9 . . ?
C01E C01C H01B 109.2 . . ?
C01E C01C H01C 109.2 . . ?
C00P C01D H01D 109.9 . . ?
C00P C01D H01E 109.9 . . ?
C014 C01D C00P 108.8(4) . . ?
C014 C01D H01D 109.9 . . ?
C014 C01D H01E 109.9 . . ?
H01D C01D H01E 108.3 . . ?
C00V C01E C00Y 118.5(5) . . ?
C00V C01E C01C 120.1(5) . . ?
C00Y C01E C01C 121.4(5) . . ?
C01N C01F P002 117.7(4) . . ?
C01N C01F C01U 120.0(5) . . ?
C01U C01F P002 122.1(4) . . ?
C010 C01G H01F 109.8 . . ?
C010 C01G H01G 109.8 . . ?
C012 C01G C010 109.4(4) . . ?
C012 C01G H01F 109.8 . . ?
C012 C01G H01G 109.8 . . ?
H01F C01G H01G 108.2 . . ?
C00J C01H C00S 102.2(4) . . ?
C00J C01H H01H 111.3 . . ?
C00J C01H H01I 111.3 . . ?
C00S C01H H01H 111.3 . . ?
C00S C01H H01I 111.3 . . ?
H01H C01H H01I 109.2 . . ?
C018 C01I H01J 121.5 . . ?
C01B C01I C018 117.1(5) . . ?
C01B C01I H01J 121.5 . . ?
C00W C01J C017 102.9(4) . . ?
C00W C01J H01K 111.2 . . ?
C00W C01J H01L 111.2 . . ?
C017 C01J H01K 111.2 . . ?
C017 C01J H01L 111.2 . . ?
H01K C01J H01L 109.1 . . ?
C00Y C01K C017 117.6(5) . . ?
C00Y C01K H01M 121.2 . . ?
C017 C01K H01M 121.2 . . ?
C00O C01L C018 102.3(4) . . ?
C00O C01L H01N 111.3 . . ?
C00O C01L H01O 111.3 . . ?
C018 C01L H01N 111.3 . . ?
C018 C01L H01O 111.3 . . ?
H01N C01L H01O 109.2 . . ?
C012 C01M O00D 118.4(5) . . ?
C012 C01M C01P 123.4(5) . . ?
C01P C01M O00D 118.2(5) . . ?
C01F C01N H01P 120.1 . . ?
C01R C01N C01F 119.7(6) . . ?
C01R C01N H01P 120.1 . . ?
C00S C01P C01M 117.9(5) . . ?
C00S C01P H01Q 121.1 . . ?
C01M C01P H01Q 121.1 . . ?
C01N C01R H01R 119.8 . . ?
C01S C01R C01N 120.4(6) . . ?
C01S C01R H01R 119.8 . . ?
C01R C01S H01S 120.1 . . ?
C01Y C01S C01R 119.7(6) . . ?
C01Y C01S H01S 120.1 . . ?
C016 C01T H01T 120.1 . . ?
C01W C01T C016 119.7(6) . . ?
C01W C01T H01T 120.1 . . ?
C01F C01U H01U 120.6 . . ?
C01F C01U C01Y 118.7(6) . . ?
C01Y C01U H01U 120.6 . . ?
C021 C01V P003 121.7(5) . . ?
C029 C01V P003 118.2(5) . . ?
C029 C01V C021 120.1(6) . . ?
C01T C01W H01W 119.6 . . ?
C01Z C01W C01T 120.7(6) . . ?
C01Z C01W H01W 119.6 . . ?
C016 C01X H01X 119.4 . . ?
C025 C01X C016 121.2(6) . . ?
C025 C01X H01X 119.4 . . ?
C01S C01Y C01U 121.5(6) . . ?
C01S C01Y H01Y 119.3 . . ?
C01U C01Y H01Y 119.3 . . ?
C01W C01Z H01Z 120.1 . . ?
C01W C01Z C025 119.7(6) . . ?
C025 C01Z H01Z 120.1 . . ?
C02F O020 C02R 116.9(9) . . ?
C01V C021 H021 120.2 . . ?
C01V C021 C02D 119.7(8) . . ?
C02D C021 H021 120.2 . . ?
C027 C024 Cl04 121.6(7) . . ?
C027 C024 C02B 117.9(8) . . ?
C02B C024 Cl04 120.5(7) . . ?
C01X C025 C01Z 119.9(7) . . ?
C01X C025 H025 120.0 . . ?
C01Z C025 H025 120.0 . . ?
C027 C026 H026 120.9 . . ?
C027 C026 C02F 118.3(8) . . ?
C02F C026 H026 120.9 . . ?
C024 C027 C026 121.6(9) . . ?
C024 C027 H027 119.2 . . ?
C026 C027 H027 119.2 . . ?
C02W O028 C02L 117.2(14) . . ?
C01V C029 H029 119.9 . . ?
C01V C029 C02M 120.1(8) . . ?
C02M C029 H029 119.9 . . ?
C02B C02A H02A 121.1 . . ?
C02B C02A C02F 117.7(8) . . ?
C02F C02A H02A 121.1 . . ?
F01O C02B C024 118.5(9) . . ?
F01O C02B C02A 118.2(9) . . ?
C02A C02B C024 123.3(8) . . ?
C021 C02D H02D 119.9 . . ?
C02G C02D C021 120.2(8) . . ?
C02G C02D H02D 119.9 . . ?
O020 C02F C026 124.1(9) . . ?
C02A C02F O020 114.7(9) . . ?
C02A C02F C026 121.1(8) . . ?
C02D C02G H02G 119.6 . . ?
C02D C02G C02M 120.7(8) . . ?
C02M C02G H02G 119.6 . . ?
C02K C02I F01Q 117.3(11) . . ?
C02K C02I C02N 125.0(14) . . ?
C02N C02I F01Q 117.5(14) . . ?
C02N C02J H02J 119.1 . . ?
C02N C02J C02P 121.7(16) . . ?
C02P C02J H02J 119.1 . . ?
C02I C02K H02K 122.1 . . ?
C02L C02K C02I 115.8(12) . . ?
C02L C02K H02K 122.1 . . ?
O028 C02L C02P 119.2(17) . . ?
C02K C02L O028 114.8(15) . . ?
C02K C02L C02P 125.9(13) . . ?
C029 C02M H02M 120.5 . . ?
C02G C02M C029 119.0(9) . . ?
C02G C02M H02M 120.5 . . ?
C02I C02N Cl00 119.8(14) . . ?
C02J C02N Cl00 120.9(13) . . ?
C02J C02N C02I 119.3(15) . . ?
C02J C02P C02L 112.1(14) . . ?
C02J C02P H02P 123.9 . . ?
C02L C02P H02P 123.9 . . ?
O020 C02R H02B 109.5 . . ?
O020 C02R H02C 109.5 . . ?
O020 C02R H02E 109.5 . . ?
H02B C02R H02C 109.5 . . ?
H02B C02R H02E 109.5 . . ?
H02C C02R H02E 109.5 . . ?
O028 C02W H02F 109.5 . . ?
O028 C02W H02H 109.5 . . ?
O028 C02W H02I 109.5 . . ?
H02F C02W H02H 109.5 . . ?
H02F C02W H02I 109.5 . . ?
H02H C02W H02I 109.5 . . ?
C11 C7 C4 120.0 . . ?
C11 C7 O8 119.7(10) . . ?
C4 C7 O8 120.2(10) . . ?
C7 C11 H11 120.0 . . ?
C7 C11 C3 120.0 . . ?
C3 C11 H11 120.0 . . ?
F5 C3 C11 121.1(8) . . ?
F5 C3 C6 118.9(8) . . ?
C6 C3 C11 120.0 . . ?
C3 C6 Cl1 123.0(6) . . ?
C3 C6 C14 120.0 . . ?
C14 C6 Cl1 117.0(7) . . ?
C6 C14 H14 120.0 . . ?
C6 C14 C4 120.0 . . ?
C4 C14 H14 120.0 . . ?
C7 C4 H4 120.0 . . ?
C14 C4 C7 120.0 . . ?
C14 C4 H4 120.0 . . ?
C7 O8 C17 117.7(18) . . ?
O8 C17 H17A 109.5 . . ?
O8 C17 H17B 109.5 . . ?
O8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O8A C17A H17D 109.5 . . ?
O8A C17A H17E 109.5 . . ?
O8A C17A H17F 109.5 . . ?
C14A C6A Cl1A 125.3(10) . . ?
C14A C6A C3A 120.0 . . ?
C3A C6A Cl1A 114.7(10) . . ?
C6A C14A H14A 120.0 . . ?
C4A C14A C6A 120.0 . . ?
C4A C14A H14A 120.0 . . ?
C14A C4A H4A 120.0 . . ?
C14A C4A C7A 120.0 . . ?
C7A C4A H4A 120.0 . . ?
C11A C7A C4A 120.0 . . ?
O8A C7A C4A 124.1(11) . . ?
O8A C7A C11A 115.9(11) . . ?
C7A C11A H11A 120.0 . . ?
C7A C11A C3A 120.0 . . ?
C3A C11A H11A 120.0 . . ?
C11A C3A C6A 120.0 . . ?
F5A C3A C6A 121.4(14) . . ?
F5A C3A C11A 118.6(14) . . ?
C7A O8A C17A 114(2) . . ?
H1A O1 H1B 104.5 . . ?

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
P001 O009 C019 C00P -85.4(5) . . . . ?
P001 O009 C019 C00R 98.5(5) . . . . ?
P001 O00C C013 C014 86.3(5) . . . . ?
P001 O00C C013 C015 -94.8(5) . . . . ?
P001 C016 C01T C01W -178.8(5) . . . . ?
P001 C016 C01X C025 179.3(6) . . . . ?
P002 O008 C00Y C01E -81.1(5) . . . . ?
P002 O008 C00Y C01K 101.8(5) . . . . ?
P002 O00A C00T C00U -98.6(5) . . . . ?
P002 O00A C00T C00X 82.4(5) . . . . ?
P002 C01F C01N C01R 173.4(5) . . . . ?
P002 C01F C01U C01Y -172.8(5) . . . . ?
P003 O007 C01B C010 83.8(6) . . . . ?
P003 O007 C01B C01I -99.6(5) . . . . ?
P003 O00D C01M C012 -82.9(6) . . . . ?
P003 O00D C01M C01P 98.3(6) . . . . ?
P003 C01V C021 C02D 179.5(6) . . . . ?
P003 C01V C029 C02M -178.8(8) . . . . ?
Cl04 C024 C027 C026 -178.0(6) . . . . ?
Cl04 C024 C02B F01O -0.9(12) . . . . ?
Cl04 C024 C02B C02A -179.9(7) . . . . ?
O007 P003 O00D C01M 81.6(5) . . . . ?
O007 P003 C01V C021 76.8(6) . . . . ?
O007 P003 C01V C029 -101.3(6) . . . . ?
O007 C01B C01I C018 -175.7(5) . . . . ?
O008 P002 O00A C00T -91.4(4) . . . . ?
O008 P002 C01F C01N 70.9(5) . . . . ?
O008 P002 C01F C01U -115.3(5) . . . . ?
O008 C00Y C01E C00V -178.9(4) . . . . ?
O008 C00Y C01E C01C 3.2(7) . . . . ?
O008 C00Y C01K C017 177.4(5) . . . . ?
O009 P001 O00C C013 -85.3(4) . . . . ?
O009 P001 C016 C01T -119.9(5) . . . . ?
O009 P001 C016 C01X 62.5(5) . . . . ?
O00A P002 O008 C00Y 90.2(4) . . . . ?
O00A P002 C01F C01N -179.7(4) . . . . ?
O00A P002 C01F C01U -5.9(6) . . . . ?
O00A C00T C00U C00J 179.2(5) . . . . ?
O00A C00T C00X C00L -179.8(4) . . . . ?
O00A C00T C00X C01C -2.6(7) . . . . ?
O00B P001 O009 C019 -40.7(4) . . . . ?
O00B P001 O00C C013 40.8(5) . . . . ?
O00B P001 C016 C01T 114.4(5) . . . . ?
O00B P001 C016 C01X -63.2(6) . . . . ?
O00C P001 O009 C019 85.0(4) . . . . ?
O00C P001 C016 C01T -11.1(6) . . . . ?
O00C P001 C016 C01X 171.3(5) . . . . ?
O00C C013 C014 C00Z 178.3(4) . . . . ?
O00C C013 C014 C01D -7.3(7) . . . . ?
O00C C013 C015 C00W -179.3(4) . . . . ?
O00D P003 O007 C01B -82.6(4) . . . . ?
O00D P003 C01V C021 -33.7(6) . . . . ?
O00D P003 C01V C029 148.1(6) . . . . ?
O00D C01M C01P C00S 179.3(5) . . . . ?
O00E P002 O008 C00Y -35.8(5) . . . . ?
O00E P002 O00A C00T 34.5(4) . . . . ?
O00E P002 C01F C01N -54.2(5) . . . . ?
O00E P002 C01F C01U 119.6(5) . . . . ?
O00F P003 O007 C01B 44.2(5) . . . . ?
O00F P003 O00D C01M -45.4(5) . . . . ?
O00F P003 C01V C021 -158.4(6) . . . . ?
O00F P003 C01V C029 23.4(7) . . . . ?
C00G C00J C00U C00T 0.6(8) . . . . ?
C00G C00J C01H C00S -2.6(6) . . . . ?
C00G C00L C00X C00T 0.6(7) . . . . ?
C00G C00L C00X C01C -176.6(5) . . . . ?
C00G C00M C00S C01H -1.4(6) . . . . ?
C00G C00M C00S C01P 175.6(5) . . . . ?
C00G C00M C01A C012 -174.5(5) . . . . ?
C00H C00I C00P C019 -0.2(7) . . . . ?
C00H C00I C00P C01D 176.0(5) . . . . ?
C00H C00O C00R C019 -0.6(8) . . . . ?
C00H C00O C01L C018 1.8(6) . . . . ?
C00H C00Q C018 C01I -179.2(5) . . . . ?
C00H C00Q C018 C01L 1.9(6) . . . . ?
C00I C00H C00O C00R -0.3(8) . . . . ?
C00I C00H C00O C01L 178.4(5) . . . . ?
C00I C00H C00Q C00K -0.2(9) . . . . ?
C00I C00H C00Q C018 -179.8(5) . . . . ?
C00I C00P C019 O009 -176.7(4) . . . . ?
C00I C00P C019 C00R -0.8(8) . . . . ?
C00I C00P C01D C014 -89.1(6) . . . . ?
C00J C00G C00L C00X -1.8(7) . . . . ?
C00J C00G C00M C00S -0.3(6) . . . . ?
C00J C00G C00M C01A 175.7(5) . . . . ?
C00K C00Q C018 C01I 1.1(8) . . . . ?
C00K C00Q C018 C01L -177.8(5) . . . . ?
C00K C010 C01B O007 176.5(4) . . . . ?
C00K C010 C01B C01I 0.2(8) . . . . ?
C00K C010 C01G C012 90.4(6) . . . . ?
C00L C00G C00J C00U 1.2(8) . . . . ?
C00L C00G C00J C01H 178.7(5) . . . . ?
C00L C00G C00M C00S -176.7(5) . . . . ?
C00L C00G C00M C01A -0.7(9) . . . . ?
C00L C00X C01C C01E 88.5(6) . . . . ?
C00M C00G C00J C00U -175.7(5) . . . . ?
C00M C00G C00J C01H 1.9(6) . . . . ?
C00M C00G C00L C00X 174.3(5) . . . . ?
C00M C00S C01H C00J 2.4(6) . . . . ?
C00M C00S C01P C01M 0.1(9) . . . . ?
C00N C00W C015 C013 0.7(8) . . . . ?
C00N C00W C01J C017 -4.3(6) . . . . ?
C00N C00Z C014 C013 1.3(7) . . . . ?
C00N C00Z C014 C01D -173.1(5) . . . . ?
C00N C011 C017 C01J -3.2(6) . . . . ?
C00N C011 C017 C01K 176.0(5) . . . . ?
C00O C00H C00I C00P 0.8(8) . . . . ?
C00O C00H C00Q C00K 178.9(5) . . . . ?
C00O C00H C00Q C018 -0.7(6) . . . . ?
C00O C00R C019 O009 177.1(5) . . . . ?
C00O C00R C019 C00P 1.2(8) . . . . ?
C00Q C00H C00I C00P 179.8(5) . . . . ?
C00Q C00H C00O C00R -179.5(5) . . . . ?
C00Q C00H C00O C01L -0.8(6) . . . . ?
C00Q C00K C010 C01B -0.3(7) . . . . ?
C00Q C00K C010 C01G -177.7(5) . . . . ?
C00Q C018 C01I C01B -1.2(8) . . . . ?
C00Q C018 C01L C00O -2.2(6) . . . . ?
C00R C00O C01L C018 -179.6(5) . . . . ?
C00S C00M C01A C012 1.1(8) . . . . ?
C00T C00X C01C C01E -88.5(6) . . . . ?
C00U C00J C01H C00S 174.7(5) . . . . ?
C00U C00T C00X C00L 1.3(8) . . . . ?
C00U C00T C00X C01C 178.5(5) . . . . ?
C00V C011 C017 C01J 179.0(5) . . . . ?
C00V C011 C017 C01K -1.8(8) . . . . ?
C00W C00N C00Z C014 -1.1(8) . . . . ?
C00W C00N C011 C00V 177.9(5) . . . . ?
C00W C00N C011 C017 0.4(6) . . . . ?
C00X C00T C00U C00J -1.9(8) . . . . ?
C00X C01C C01E C00V -90.2(6) . . . . ?
C00X C01C C01E C00Y 87.7(6) . . . . ?
C00Z C00N C00W C015 0.1(8) . . . . ?
C00Z C00N C00W C01J -179.7(5) . . . . ?
C00Z C00N C011 C00V 0.5(10) . . . . ?
C00Z C00N C011 C017 -177.0(5) . . . . ?
C00Z C014 C01D C00P 87.3(6) . . . . ?
C010 C00K C00Q C00H -179.9(5) . . . . ?
C010 C00K C00Q C018 -0.3(8) . . . . ?
C010 C01B C01I C018 0.6(8) . . . . ?
C011 C00N C00W C015 -177.6(5) . . . . ?
C011 C00N C00W C01J 2.6(6) . . . . ?
C011 C00N C00Z C014 176.0(5) . . . . ?
C011 C00V C01E C00Y 1.5(7) . . . . ?
C011 C00V C01E C01C 179.5(5) . . . . ?
C011 C017 C01J C00W 4.6(6) . . . . ?
C011 C017 C01K C00Y 1.4(8) . . . . ?
C012 C01M C01P C00S 0.6(9) . . . . ?
C013 C014 C01D C00P -86.9(6) . . . . ?
C014 C013 C015 C00W -0.5(8) . . . . ?
C015 C00W C01J C017 176.0(5) . . . . ?
C015 C013 C014 C00Z -0.5(8) . . . . ?
C015 C013 C014 C01D 173.8(5) . . . . ?
C016 P001 O009 C019 -169.7(4) . . . . ?
C016 P001 O00C C013 170.1(4) . . . . ?
C016 C01T C01W C01Z 0.7(11) . . . . ?
C016 C01X C025 C01Z -1.4(13) . . . . ?
C019 C00P C01D C014 86.9(6) . . . . ?
C01A C00M C00S C01H -177.9(5) . . . . ?
C01A C00M C00S C01P -0.9(8) . . . . ?
C01A C012 C01G C010 -87.3(6) . . . . ?
C01A C012 C01M O00D -179.2(5) . . . . ?
C01A C012 C01M C01P -0.4(9) . . . . ?
C01B C010 C01G C012 -86.9(6) . . . . ?
C01D C00P C019 O009 7.2(7) . . . . ?
C01D C00P C019 C00R -176.9(5) . . . . ?
C01E C00V C011 C00N -177.0(5) . . . . ?
C01E C00V C011 C017 0.3(8) . . . . ?
C01E C00Y C01K C017 0.5(8) . . . . ?
C01F P002 O008 C00Y -162.9(4) . . . . ?
C01F P002 O00A C00T 161.8(4) . . . . ?
C01F C01N C01R C01S -0.7(9) . . . . ?
C01F C01U C01Y C01S 0.0(11) . . . . ?
C01G C010 C01B O007 -6.2(8) . . . . ?
C01G C010 C01B C01I 177.5(5) . . . . ?
C01G C012 C01A C00M 175.4(5) . . . . ?
C01G C012 C01M O00D 5.1(8) . . . . ?
C01G C012 C01M C01P -176.2(5) . . . . ?
C01H C00J C00U C00T -176.4(5) . . . . ?
C01H C00S C01P C01M 176.4(6) . . . . ?
C01I C018 C01L C00O 179.0(6) . . . . ?
C01J C00W C015 C013 -179.6(5) . . . . ?
C01J C017 C01K C00Y -179.5(5) . . . . ?
C01K C00Y C01E C00V -1.9(8) . . . . ?
C01K C00Y C01E C01C -179.9(5) . . . . ?
C01K C017 C01J C00W -174.6(5) . . . . ?
C01L C00O C00R C019 -179.1(5) . . . . ?
C01L C018 C01I C01B 177.4(5) . . . . ?
C01M C012 C01A C00M -0.4(8) . . . . ?
C01M C012 C01G C010 88.4(6) . . . . ?
C01N C01F C01U C01Y 0.8(9) . . . . ?
C01N C01R C01S C01Y 1.5(10) . . . . ?
C01P C00S C01H C00J -174.3(6) . . . . ?
F01Q C02I C02K C02L -177.7(8) . . . . ?
F01Q C02I C02N Cl00 -1.0(11) . . . . ?
F01Q C02I C02N C02J 179.0(8) . . . . ?
C01R C01S C01Y C01U -1.2(11) . . . . ?
C01T C016 C01X C025 1.6(11) . . . . ?
C01T C01W C01Z C025 -0.5(12) . . . . ?
C01U C01F C01N C01R -0.5(9) . . . . ?
C01V P003 O007 C01B 170.5(4) . . . . ?
C01V P003 O00D C01M -172.1(4) . . . . ?
C01V C021 C02D C02G -0.6(13) . . . . ?
C01V C029 C02M C02G -0.7(16) . . . . ?
C01W C01Z C025 C01X 0.8(13) . . . . ?
C01X C016 C01T C01W -1.2(10) . . . . ?
C021 C01V C029 C02M 3.0(13) . . . . ?
C021 C02D C02G C02M 2.9(15) . . . . ?
C027 C024 C02B F01O -179.8(8) . . . . ?
C027 C024 C02B C02A 1.2(13) . . . . ?
C027 C026 C02F O020 -179.5(8) . . . . ?
C027 C026 C02F C02A -0.9(12) . . . . ?
O028 C02L C02P C02J -179.0(9) . . . . ?
C029 C01V C021 C02D -2.4(12) . . . . ?
C02B C024 C027 C026 0.8(12) . . . . ?
C02B C02A C02F O020 -178.4(8) . . . . ?
C02B C02A C02F C026 2.8(13) . . . . ?
C02D C02G C02M C029 -2.3(17) . . . . ?
C02F C026 C027 C024 -1.0(12) . . . . ?
C02F C02A C02B F01O 178.0(8) . . . . ?
C02F C02A C02B C024 -3.0(14) . . . . ?
C02I C02K C02L O028 179.5(7) . . . . ?
C02I C02K C02L C02P 0.8(15) . . . . ?
C02K C02I C02N Cl00 -176.2(7) . . . . ?
C02K C02I C02N C02J 3.8(14) . . . . ?
C02K C02L C02P C02J -0.3(16) . . . . ?
C02N C02I C02K C02L -2.5(13) . . . . ?
C02N C02J C02P C02L 1.5(16) . . . . ?
C02P C02J C02N Cl00 176.8(8) . . . . ?
C02P C02J C02N C02I -3.1(16) . . . . ?
C02R O020 C02F C026 -2.7(13) . . . . ?
C02R O020 C02F C02A 178.5(9) . . . . ?
C02W O028 C02L C02K -177.3(9) . . . . ?
C02W O028 C02L C02P 1.5(13) . . . . ?
Cl1 C6 C14 C4 177.9(11) . . . . ?
F5 C3 C6 Cl1 3.7(12) . . . . ?
F5 C3 C6 C14 -178.6(14) . . . . ?
C7 C11 C3 F5 178.5(14) . . . . ?
C7 C11 C3 C6 0.0 . . . . ?
C11 C7 C4 C14 0.0 . . . . ?
C11 C7 O8 C17 -124(2) . . . . ?
C11 C3 C6 Cl1 -177.8(12) . . . . ?
C11 C3 C6 C14 0.0 . . . . ?
C3 C6 C14 C4 0.0 . . . . ?
C6 C14 C4 C7 0.0 . . . . ?
C4 C7 C11 C3 0.0 . . . . ?
C4 C7 O8 C17 59(3) . . . . ?
O8 C7 C11 C3 -176.5(14) . . . . ?
O8 C7 C4 C14 176.5(15) . . . . ?
Cl1A C6A C14A C4A -178.6(11) . . . . ?
Cl1A C6A C3A C11A 178.8(10) . . . . ?
Cl1A C6A C3A F5A -2.4(14) . . . . ?
C6A C14A C4A C7A 0.0 . . . . ?
C14A C6A C3A C11A 0.0 . . . . ?
C14A C6A C3A F5A 178.8(16) . . . . ?
C14A C4A C7A C11A 0.0 . . . . ?
C14A C4A C7A O8A 178.8(14) . . . . ?
C4A C7A C11A C3A 0.0 . . . . ?
C4A C7A O8A C17A 1(3) . . . . ?
C7A C11A C3A C6A 0.0 . . . . ?
C7A C11A C3A F5A -178.8(16) . . . . ?
C11A C7A O8A C17A 179(2) . . . . ?
C3A C6A C14A C4A 0.0 . . . . ?
O8A C7A C11A C3A -178.9(13) . . . . ?

