# 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. 
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data_mo_hxl_0711_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2372776'
loop_
_audit_author_name
_audit_author_address
'Xiao-Long He'
;Xihua University
China
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2024-07-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(C26 H19 F2 N3 O4), C26 H17 F2 N3 O4, 3(C H2 Cl2)'
_chemical_formula_sum            'C107 H80 Cl6 F8 N12 O16'
_chemical_formula_weight         2154.53
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.0073(5)
_cell_length_b                   24.9718(10)
_cell_length_c                   17.9593(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.3510(10)
_cell_angle_gamma                90
_cell_volume                     5111.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      25.733
_cell_measurement_theta_min      2.389
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1185 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.9010.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56802
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.964
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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         0.943
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                12846
_reflns_number_total             17891
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 4820 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_coef       0.0154(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1349
_refine_ls_number_reflns         17891
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0760
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1361P)²+1.4639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2286
_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) groups
2. Rigid bond restraints
 Cl2, Cl3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O03Y, N021, O03R, C02N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
N021 \\sim C02N \\sim O03R \\sim O03Y: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
Cl2 \\sim Cl3: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
Uanis(O03R) \\sim Ueq, Uanis(O03Y) \\sim Ueq, Uanis(N021) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.001
Uanis(C2) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O03R) \\sim Ueq,
Uanis(O03Y) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C040)
\\sim Ueq, Uanis(C03U) \\sim Ueq, Uanis(C03S) \\sim Ueq, Uanis(C03T) \\sim Ueq,
Uanis(C03J) \\sim Ueq, Uanis(C03K) \\sim Ueq, Uanis(C03H) \\sim Ueq,
Uanis(C03W) \\sim Ueq, Uanis(F03D) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F039) \\sim Ueq, Uanis(F03D) \\sim Ueq, Uanis(F01L) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: N2(0.5) N3(0.5) O4(0.5) O5(0.5)
5.a Ternary CH refined with riding coordinates:
 C00Q(H00Q), C01G(H01H), C020(H020), C036(H036)
5.b Secondary CH2 refined with riding coordinates:
 C01N(H01A,H01B), C02G(H02G,H02I), C02N(H02C,H02D), C02P(H02N,H02P), C017(H01C,
 H01D), C019(H01E,H01F), C024(H02J,H02K), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
 N00A(H00A), N00C(H00C), N00D(H00D), N00R(H00R), C01C(H01G), C01M(H01M),
 C01O(H01O), C01P(H01P), C01R(H01R), C01T(H01T), C01Y(H01Y), C02A(H02A),
 C02B(H02B), C02C(H02E), C02F(H02F), C02H(H02H), C02I(H02L), C02K(H02M),
 C02O(H02O), C02Q(H02Q), C02S(H02S), C02T(H02T), C02V(H02V), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C03A(H03A), C03B(H03B), C03C(H03C),
 C03F(H03F), C03G(H03G), C03I(H03I), C03J(H03J), C03K(H03K), C03M(H03M),
 C03N(H03N), C03S(H03S), C03W(H03W), C012(H012), C014(H014), C023(H023),
 C026(H026), C027(H027), C029(H029), C031(H031), C032(H032), C033(H033),
 C034(H034), C035(H035), C038(H038), C7(H7), C9(H9), C03U(H03U), C02R(H02R),
 C040(H040)
5.d Fitted hexagon refined as free rotating group:
 C7(C9,C03U,C02R,C02U,C040)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 1.0097(4) 0.4620(2) 1.0249(3) 0.0651(13) Uani 1 1 d . . . . .
O002 O -0.6802(4) 0.5935(2) 0.2612(3) 0.0556(11) Uani 1 1 d . . . . .
O003 O -0.1467(4) 0.4450(2) 0.7647(2) 0.0584(12) Uani 1 1 d . . . . .
O004 O -0.0317(4) 0.5160(2) 0.6762(3) 0.0614(12) Uani 1 1 d . . . . .
O005 O -0.5569(4) 0.49625(19) 0.2279(3) 0.0562(11) Uani 1 1 d . . . . .
O006 O 1.0408(4) 0.5822(2) 0.9940(3) 0.0629(12) Uani 1 1 d . . . . .
O007 O -0.4671(4) 0.4553(2) 0.5128(3) 0.0648(13) Uani 1 1 d . . . . .
N00A N -0.5397(4) 0.5049(2) 0.3550(3) 0.0460(12) Uani 1 1 d . . . . .
H00A H -0.5473 0.4899 0.3974 0.055 Uiso 1 1 calc R U . . .
N00C N 1.1600(5) 0.5525(2) 1.1103(3) 0.0532(13) Uani 1 1 d . . . . .
H00C H 1.2329 0.5502 1.1414 0.064 Uiso 1 1 calc R U . . .
N00D N -0.0436(4) 0.5110(3) 0.8399(3) 0.0542(14) Uani 1 1 d . . . . .
H00D H -0.0424 0.5382 0.8713 0.065 Uiso 1 1 calc R U . . .
O00E O -0.2549(5) 0.4429(2) 0.4428(3) 0.0702(14) Uani 1 1 d . . . . .
F00G F 0.3376(6) 0.3663(3) 0.5325(4) 0.110(2) Uani 1 1 d . . . . .
O00T O -0.1452(5) 0.5503(4) 0.3585(5) 0.107(2) Uani 1 1 d . . . . .
F00U F 0.4680(6) 0.3948(4) 1.0506(5) 0.146(3) Uani 1 1 d . . . . .
O01S O 0.2016(11) 0.3531(5) 0.9337(7) 0.146(4) Uani 1 1 d . . . . .
O03R O 0.9261(15) 0.6676(7) 1.2356(9) 0.190(5) Uani 1 1 d . U . . .
N008 N 0.8791(4) 0.4958(2) 1.0833(3) 0.0496(12) Uani 1 1 d . . . . .
N009 N -0.3362(5) 0.3597(2) 0.4359(3) 0.0544(13) Uani 1 1 d . . . . .
N00B N -0.4995(4) 0.6273(2) 0.2696(3) 0.0496(13) Uani 1 1 d . . . . .
N00F N 0.1152(4) 0.4537(2) 0.7228(3) 0.0501(12) Uani 1 1 d . . . . .
F00I F -0.5381(5) 0.5230(3) 0.9025(4) 0.121(2) Uani 1 1 d . . . . .
F00J F -0.7389(8) 0.2685(2) 0.2806(4) 0.136(3) Uani 1 1 d . . . . .
C00Q C -0.3728(5) 0.5648(3) 0.3512(4) 0.0460(14) Uani 1 1 d . . . . .
H00Q H -0.3605 0.5341 0.3189 0.055 Uiso 1 1 calc R U . . .
N00R N -0.2885(5) 0.4421(3) 0.5993(3) 0.0720(19) Uani 1 1 d . . . . .
H00R H -0.2348 0.4538 0.6419 0.086 Uiso 1 1 calc R U . . .
C00S C 0.1697(6) 0.4263(3) 0.7922(4) 0.0520(15) Uani 1 1 d . . . . .
C00Z C 1.2449(6) 0.6040(3) 1.0302(4) 0.0563(17) Uani 1 1 d . . . . .
Cl3 Cl -0.6194(12) 0.2324(4) 0.5793(8) 0.299(5) Uani 1 1 d . U . A 4
Cl4 Cl -0.1188(10) 0.3342(5) 0.8720(10) 0.328(7) Uani 1 1 d . . . B 5
Cl Cl 1.7941(12) 0.6849(7) 1.0466(8) 0.374(7) Uani 1 1 d . U . . .
Cl1 Cl 1.8079(19) 0.6999(8) 0.9076(11) 0.412(9) Uani 1 1 d . U . . .
Cl2 Cl -0.719(2) 0.1903(7) 0.4346(9) 0.414(9) Uani 1 1 d . U . A 4
Cl5 Cl -0.0875(15) 0.2896(5) 1.0158(9) 0.353(7) Uani 1 1 d . . . B 5
C00H C -0.5753(5) 0.5931(2) 0.2886(3) 0.0433(13) Uani 1 1 d . . . . .
C00K C -0.4994(5) 0.5597(2) 0.3584(3) 0.0418(13) Uani 1 1 d . . . . .
N00L N -0.1576(5) 0.5540(3) 0.4204(5) 0.0732(19) Uani 1 1 d . . . . .
C00M C 1.1392(6) 0.5796(3) 1.0427(3) 0.0501(15) Uani 1 1 d . . . . .
C00N C -0.3808(5) 0.6154(3) 0.3039(4) 0.0473(14) Uani 1 1 d . . . . .
C00O C -0.1426(5) 0.4807(3) 0.8122(3) 0.0502(15) Uani 1 1 d . . . . .
C00P C 0.9857(5) 0.4914(3) 1.0713(4) 0.0510(15) Uani 1 1 d . . . . .
C00V C 0.7779(5) 0.4643(3) 1.0657(4) 0.0562(17) Uani 1 1 d . . . . .
C00W C 0.1610(6) 0.4367(3) 0.6642(4) 0.0494(15) Uani 1 1 d . . . . .
N00X N 0.2080(7) 0.3901(6) 0.9742(5) 0.106(4) Uani 1 1 d . . . . .
C00Y C -0.5658(5) 0.4765(2) 0.2881(3) 0.0421(13) Uani 1 1 d . . . . .
C01A C 0.2460(6) 0.3979(3) 0.6989(4) 0.0563(16) Uani 1 1 d . . . . .
C01B C 0.8741(6) 0.5363(3) 1.1355(4) 0.0561(16) Uani 1 1 d . . . . .
C01C C 0.2499(6) 0.3921(3) 0.7803(4) 0.0626(18) Uani 1 1 d . . . . .
H01G H 0.2995 0.3686 0.8181 0.075 Uiso 1 1 calc R U . . .
C01D C 0.7096(6) 0.4870(4) 1.1095(4) 0.0642(19) Uani 1 1 d . . . . .
O01E O -0.0776(6) 0.5495(5) 0.4811(5) 0.133(3) Uani 1 1 d . . . . .
C01F C 0.0595(5) 0.4987(3) 0.8179(4) 0.0526(16) Uani 1 1 d . . . . .
C01G C 0.1171(6) 0.4439(3) 0.8522(3) 0.0568(17) Uani 1 1 d . . . . .
H01H H 0.0523 0.4184 0.8510 0.068 Uiso 1 1 calc R U . . .
C01H C 0.0349(5) 0.4917(3) 0.7289(4) 0.0506(15) Uani 1 1 d . . . . .
C01I C -0.2438(5) 0.4930(3) 0.8401(4) 0.0552(16) Uani 1 1 d . . . . .
C01J C -0.3942(7) 0.6893(3) 0.2329(4) 0.0631(19) Uani 1 1 d . . . . .
C01K C -0.6292(6) 0.5978(3) 0.4372(4) 0.0506(15) Uani 1 1 d . . . . .
F01L F -0.4618(7) 0.8078(3) 0.1120(5) 0.149(3) Uani 1 1 d . U . . .
C01M C 0.1976(8) 0.4280(4) 0.5434(5) 0.073(2) Uani 1 1 d . . . . .
H01M H 0.1841 0.4377 0.4901 0.087 Uiso 1 1 calc R U . . .
C01N C 1.1352(6) 0.4883(3) 1.2028(4) 0.0572(17) Uani 1 1 d . . . . .
H01A H 1.1946 0.4686 1.1860 0.069 Uiso 1 1 calc R U . . .
H01B H 1.1781 0.5105 1.2486 0.069 Uiso 1 1 calc R U . . .
C01O C 0.7717(6) 0.5320(4) 1.1525(4) 0.067(2) Uani 1 1 d . . . . .
H01O H 0.7462 0.5545 1.1865 0.081 Uiso 1 1 calc R U . . .
C01P C 1.3550(7) 0.5821(4) 1.0612(5) 0.068(2) Uani 1 1 d . . . . .
H01P H 1.3658 0.5516 1.0943 0.081 Uiso 1 1 calc R U . . .
C01Q C -0.0716(7) 0.3376(3) 0.5748(5) 0.0652(19) Uani 1 1 d . . . . .
C01R C -0.6219(7) 0.3894(3) 0.2249(4) 0.0604(18) Uani 1 1 d . . . . .
H01R H -0.6006 0.4030 0.1819 0.072 Uiso 1 1 calc R U . . .
C01T C 0.6026(7) 0.4631(5) 1.1044(5) 0.091(3) Uani 1 1 d . . . . .
H01T H 0.5546 0.4764 1.1334 0.109 Uiso 1 1 calc R U . . .
C01U C 0.2799(8) 0.3899(4) 0.5781(5) 0.072(2) Uani 1 1 d . . . . .
C01V C -0.3592(7) 0.3216(3) 0.4850(5) 0.0639(19) Uani 1 1 d . . . . .
C01W C -0.4025(7) 0.5153(4) 0.6204(4) 0.070(2) Uani 1 1 d . . . . .
C01X C 0.5700(8) 0.4200(5) 1.0564(6) 0.093(3) Uani 1 1 d . . . . .
C01Y C -0.3392(6) 0.4599(4) 0.8157(4) 0.069(2) Uani 1 1 d . . . . .
H01Y H -0.3368 0.4297 0.7840 0.083 Uiso 1 1 calc R U . . .
C01Z C 1.0643(6) 0.4480(3) 1.2302(4) 0.0612(18) Uani 1 1 d . . . . .
C02A C 1.2317(9) 0.6494(4) 0.9838(5) 0.076(2) Uani 1 1 d . . . . .
H02A H 1.1563 0.6652 0.9626 0.091 Uiso 1 1 calc R U . . .
C02B C 0.7479(7) 0.4199(4) 1.0206(5) 0.074(2) Uani 1 1 d . . . . .
H02B H 0.7971 0.4054 0.9934 0.089 Uiso 1 1 calc R U . . .
C02C C -0.8493(8) 0.6214(4) 0.4501(7) 0.090(3) Uani 1 1 d . . . . .
H02E H -0.9217 0.6298 0.4584 0.108 Uiso 1 1 calc R U . . .
O02D O 0.2290(9) 0.3895(6) 1.0444(4) 0.165(5) Uani 1 1 d . . . . .
F02E F 1.5241(8) 0.6692(4) 0.9809(6) 0.164(4) Uani 1 1 d . . . . .
C02F C -0.8100(7) 0.5702(4) 0.4569(5) 0.072(2) Uani 1 1 d . . . . .
H02F H -0.8583 0.5421 0.4651 0.087 Uiso 1 1 calc R U . . .
C02G C 0.1993(7) 0.4471(5) 0.9377(4) 0.086(3) Uani 1 1 d . . . . .
H02G H 0.1675 0.4726 0.9680 0.103 Uiso 1 1 calc R U . . .
H02I H 0.2780 0.4596 0.9388 0.103 Uiso 1 1 calc R U . . .
C02H C 1.0429(8) 0.3979(4) 1.1945(6) 0.083(2) Uani 1 1 d . . . . .
H02H H 1.0688 0.3904 1.1508 0.099 Uiso 1 1 calc R U . . .
C02I C -0.3353(8) 0.3582(5) 0.2953(5) 0.085(3) Uani 1 1 d . . . . .
H02L H -0.3115 0.3944 0.2945 0.102 Uiso 1 1 calc R U . . .
C02J C -0.3846(8) 0.2842(4) 0.3664(7) 0.088(3) Uani 1 1 d . . . . .
C02K C -0.0592(8) 0.3339(4) 0.5004(6) 0.077(2) Uani 1 1 d . . . . .
H02M H -0.0899 0.3611 0.4625 0.092 Uiso 1 1 calc R U . . .
C02L C -0.6952(9) 0.3200(3) 0.2840(6) 0.084(3) Uani 1 1 d . . . . .
C02N C 1.0307(9) 0.5952(4) 1.2333(5) 0.080(2) Uani 1 1 d . U . . .
H02C H 0.9923 0.5791 1.2693 0.097 Uiso 1 1 calc R U . . .
H02D H 1.1160 0.5885 1.2555 0.097 Uiso 1 1 calc R U . . .
C02O C -0.4388(7) 0.4695(5) 0.8362(5) 0.086(3) Uani 1 1 d . . . . .
H02O H -0.5057 0.4470 0.8182 0.103 Uiso 1 1 calc R U . . .
C02P C -0.1281(7) 0.3857(4) 0.5993(5) 0.072(2) Uani 1 1 d . . . . .
H02N H -0.0874 0.4180 0.5891 0.086 Uiso 1 1 calc R U . . .
H02P H -0.1122 0.3835 0.6568 0.086 Uiso 1 1 calc R U . . .
C02Q C -0.6081(8) 0.7014(3) 0.1808(4) 0.071(2) Uani 1 1 d . . . . .
H02Q H -0.6853 0.6898 0.1762 0.085 Uiso 1 1 calc R U . . .
C02S C 1.0262(9) 0.4574(5) 1.2934(6) 0.090(3) Uani 1 1 d . . . . .
H02S H 1.0419 0.4910 1.3195 0.108 Uiso 1 1 calc R U . . .
C02T C -0.6753(9) 0.6490(4) 0.4246(8) 0.099(3) Uani 1 1 d . . . . .
H02T H -0.6311 0.6767 0.4110 0.119 Uiso 1 1 calc R U . . .
C02V C -0.5093(10) 0.5254(5) 0.6318(6) 0.099(3) Uani 1 1 d . . . . .
H02V H -0.5742 0.5025 0.6088 0.119 Uiso 1 1 calc R U . . .
C02W C -0.3910(9) 0.2758(4) 0.4453(8) 0.092(3) Uani 1 1 d . . . . .
H02W H -0.4137 0.2437 0.4649 0.110 Uiso 1 1 calc R U . . .
C02X C 0.6393(9) 0.3964(5) 1.0164(6) 0.090(3) Uani 1 1 d . . . . .
H02X H 0.6137 0.3648 0.9865 0.108 Uiso 1 1 calc R U . . .
C02Y C -0.3466(7) 0.5468(4) 0.9091(5) 0.076(2) Uani 1 1 d . . . . .
H02Y H -0.3506 0.5765 0.9412 0.091 Uiso 1 1 calc R U . . .
C02Z C -0.6833(9) 0.3489(3) 0.3496(5) 0.082(3) Uani 1 1 d . . . . .
H02Z H -0.7028 0.3341 0.3926 0.098 Uiso 1 1 calc R U . . .
C03A C 0.9476(10) 0.3723(7) 1.2900(10) 0.120(5) Uani 1 1 d . . . . .
H03A H 0.9100 0.3461 1.3122 0.144 Uiso 1 1 calc R U . . .
C03B C 0.9836(10) 0.3587(5) 1.2226(9) 0.116(4) Uani 1 1 d . . . . .
H03B H 0.9676 0.3244 1.1985 0.139 Uiso 1 1 calc R U . . .
C03C C 0.9657(13) 0.4188(7) 1.3195(9) 0.121(4) Uani 1 1 d . . . . .
H03C H 0.9363 0.4273 1.3614 0.145 Uiso 1 1 calc R U . . .
F03D F -0.4471(13) 0.6421(4) 0.7527(6) 0.215(6) Uani 1 1 d . U . . .
C03F C -0.3776(9) 0.7357(4) 0.1937(6) 0.087(3) Uani 1 1 d . . . . .
H03F H -0.3015 0.7481 0.1969 0.105 Uiso 1 1 calc R U . . .
C03G C 1.3266(14) 0.6718(4) 0.9683(6) 0.101(4) Uani 1 1 d . . . . .
H03G H 1.3181 0.7031 0.9368 0.121 Uiso 1 1 calc R U . . .
C03H C -0.4356(17) 0.5996(6) 0.7054(8) 0.124(4) Uani 1 1 d . U . . .
C03I C 0.0487(12) 0.2537(5) 0.5368(11) 0.125(5) Uani 1 1 d . . . . .
H03I H 0.0910 0.2250 0.5238 0.150 Uiso 1 1 calc R U . . .
C03J C -0.3541(11) 0.3275(7) 0.2314(7) 0.117(4) Uani 1 1 d . U . . .
H03J H -0.3426 0.3407 0.1848 0.140 Uiso 1 1 calc R U . . .
C03K C -0.5220(16) 0.5696(6) 0.6774(9) 0.121(4) Uani 1 1 d . U . . .
H03K H -0.5945 0.5764 0.6866 0.145 Uiso 1 1 calc R U . . .
C03L C 1.4334(12) 0.6480(6) 0.9995(7) 0.105(4) Uani 1 1 d . . . . .
C03M C 0.0395(11) 0.2575(5) 0.6110(11) 0.123(5) Uani 1 1 d . . . . .
H03M H 0.0731 0.2306 0.6487 0.148 Uiso 1 1 calc R U . . .
C03N C -0.0029(12) 0.2911(6) 0.4826(9) 0.120(4) Uani 1 1 d . . . . .
H03N H 0.0003 0.2873 0.4307 0.143 Uiso 1 1 calc R U . . .
C03O C -0.3037(11) 0.3094(6) 0.6323(7) 0.121(5) Uani 1 1 d . . . . .
C03S C -0.4055(12) 0.2517(6) 0.2993(11) 0.128(5) Uani 1 1 d . U . . .
H03S H -0.4285 0.2153 0.2986 0.154 Uiso 1 1 calc R U . . .
C03T C -0.3907(15) 0.2758(9) 0.2365(10) 0.141(5) Uani 1 1 d . U . . .
C03W C -0.3278(14) 0.5941(5) 0.6961(7) 0.121(4) Uani 1 1 d . U . . .
H03W H -0.2667 0.6190 0.7186 0.145 Uiso 1 1 calc R U . . .
O03Y O 1.0734(15) 0.6765(7) 1.2020(10) 0.192(5) Uani 1 1 d . U . . .
C010 C -0.3506(7) 0.3373(3) 0.3616(4) 0.0649(19) Uani 1 1 d . . . . .
C011 C -0.5103(6) 0.6732(3) 0.2249(4) 0.0554(16) Uani 1 1 d . . . . .
C012 C -0.3143(6) 0.6517(3) 0.2835(4) 0.0610(18) Uani 1 1 d . . . . .
H012 H -0.2310 0.6527 0.2991 0.073 Uiso 1 1 calc R U . . .
C013 C -0.3906(6) 0.4694(3) 0.5733(4) 0.0601(18) Uani 1 1 d . . . . .
C014 C -0.6419(7) 0.4004(3) 0.3519(4) 0.0604(18) Uani 1 1 d . . . . .
H014 H -0.6355 0.4221 0.3965 0.072 Uiso 1 1 calc R U . . .
C015 C 1.0696(5) 0.5270(3) 1.1350(4) 0.0502(15) Uani 1 1 d . . . . .
C016 C -0.2850(6) 0.4049(3) 0.4732(4) 0.0503(15) Uani 1 1 d . . . . .
C017 C -0.2752(5) 0.5635(3) 0.4297(4) 0.0515(15) Uani 1 1 d . . . . .
H01C H -0.2741 0.5980 0.4571 0.062 Uiso 1 1 calc R U . . .
H01D H -0.2919 0.5348 0.4626 0.062 Uiso 1 1 calc R U . . .
C018 C -0.6092(5) 0.4210(2) 0.2902(3) 0.0449(14) Uani 1 1 d . . . . .
C019 C -0.5082(6) 0.5871(3) 0.4337(4) 0.0500(15) Uani 1 1 d . . . . .
H01E H -0.4666 0.5644 0.4791 0.060 Uiso 1 1 calc R U . . .
H01F H -0.4659 0.6217 0.4399 0.060 Uiso 1 1 calc R U . . .
C020 C 0.9848(6) 0.5674(3) 1.1535(4) 0.0556(16) Uani 1 1 d . . . . .
H020 H 0.9708 0.5963 1.1129 0.067 Uiso 1 1 calc R U . . .
N021 N 1.0107(10) 0.6512(5) 1.2298(6) 0.108(3) Uani 1 1 d . U . . .
C022 C -0.4380(7) 0.5123(5) 0.8832(5) 0.083(3) Uani 1 1 d . . . . .
C023 C 0.1343(7) 0.4524(3) 0.5867(4) 0.0617(18) Uani 1 1 d . . . . .
H023 H 0.0758 0.4785 0.5643 0.074 Uiso 1 1 calc R U . . .
C024 C 0.1471(6) 0.5457(4) 0.8420(4) 0.069(2) Uani 1 1 d . . . . .
H02J H 0.1578 0.5543 0.8976 0.083 Uiso 1 1 calc R U . . .
H02K H 0.2239 0.5331 0.8391 0.083 Uiso 1 1 calc R U . . .
C026 C -0.6996(6) 0.5586(3) 0.4521(5) 0.0643(18) Uani 1 1 d . . . . .
H026 H -0.6720 0.5227 0.4592 0.077 Uiso 1 1 calc R U . . .
C027 C 0.3075(7) 0.3732(3) 0.6551(5) 0.0664(19) Uani 1 1 d . . . . .
H027 H 0.3649 0.3464 0.6765 0.080 Uiso 1 1 calc R U . . .
C028 C -0.2620(6) 0.3948(3) 0.5612(4) 0.0594(18) Uani 1 1 d . . . . .
C029 C -0.2477(6) 0.5376(4) 0.8875(4) 0.0649(19) Uani 1 1 d . . . . .
H029 H -0.1825 0.5611 0.9044 0.078 Uiso 1 1 calc R U . . .
C030 C -0.4763(10) 0.7619(4) 0.1508(6) 0.097(3) Uani 1 1 d . . . . .
C031 C -0.5883(9) 0.7472(4) 0.1437(6) 0.093(3) Uani 1 1 d . . . . .
H031 H -0.6524 0.7683 0.1134 0.112 Uiso 1 1 calc R U . . .
C032 C -0.0170(8) 0.2992(5) 0.6307(7) 0.097(3) Uani 1 1 d . . . . .
H032 H -0.0195 0.3024 0.6828 0.116 Uiso 1 1 calc R U . . .
C033 C 1.4506(9) 0.6043(5) 1.0444(6) 0.091(3) Uani 1 1 d . . . . .
H033 H 1.5264 0.5888 1.0645 0.110 Uiso 1 1 calc R U . . .
C034 C -0.6660(8) 0.3374(3) 0.2218(5) 0.075(2) Uani 1 1 d . . . . .
H034 H -0.6749 0.3151 0.1774 0.090 Uiso 1 1 calc R U . . .
C035 C -0.7843(11) 0.6609(4) 0.4313(10) 0.120(5) Uani 1 1 d . . . . .
H035 H -0.8137 0.6964 0.4229 0.145 Uiso 1 1 calc R U . . .
C036 C -0.3433(7) 0.3464(3) 0.5628(4) 0.0645(19) Uani 1 1 d . . . . .
H036 H -0.4210 0.3614 0.5617 0.077 Uiso 1 1 calc R U . . .
C038 C -0.3107(10) 0.5511(4) 0.6531(5) 0.090(3) Uani 1 1 d . . . . .
H038 H -0.2366 0.5457 0.6456 0.109 Uiso 1 1 calc R U . . .
F039 F -0.4092(12) 0.2422(6) 0.1723(7) 0.243(7) Uani 1 1 d . U . . .
C2 C -0.053(4) 0.2784(18) 0.929(2) 0.299(17) Uani 1 1 d . U . B 5
H2A H -0.0880 0.2444 0.9035 0.358 Uiso 1 1 calc R U . B 5
H2B H 0.0324 0.2777 0.9387 0.358 Uiso 1 1 calc R U . B 5
C4 C -0.685(3) 0.2457(14) 0.4917(16) 0.241(14) Uani 1 1 d . . . A 4
H4A H -0.6359 0.2696 0.4714 0.290 Uiso 1 1 calc R U . A 4
H4B H -0.7586 0.2652 0.4884 0.290 Uiso 1 1 calc R U . A 4
C5 C 1.741(3) 0.7324(15) 0.9701(19) 0.248(12) Uani 1 1 d . U . . .
H5A H 1.6542 0.7330 0.9485 0.297 Uiso 1 1 calc R U . . .
H5B H 1.7716 0.7689 0.9852 0.297 Uiso 1 1 calc R U . . .
C7 C 0.1420(13) 0.6553(5) 0.6951(7) 0.201(9) Uani 1 1 d G U . . .
H7 H 0.1795 0.6633 0.6571 0.241 Uiso 1 1 calc R U . . .
C9 C 0.0584(13) 0.6901(4) 0.7064(7) 0.199(9) Uani 1 1 d G U . . .
H9 H 0.0387 0.7219 0.6761 0.239 Uiso 1 1 calc R U . . .
C03U C 0.0036(9) 0.6783(3) 0.7620(6) 0.142(5) Uani 1 1 d G U . . .
H03U H -0.0536 0.7021 0.7697 0.170 Uiso 1 1 calc R U . . .
C02R C 0.0324(7) 0.6318(3) 0.8063(4) 0.097(3) Uani 1 1 d G . . . .
H02R H -0.0051 0.6237 0.8443 0.116 Uiso 1 1 calc R U . . .
C02U C 0.1160(6) 0.5970(3) 0.7950(4) 0.087(3) Uani 1 1 d G . . . .
C040 C 0.1708(9) 0.6087(5) 0.7394(6) 0.158(6) Uani 1 1 d G U . . .
H040 H 0.2280 0.5850 0.7317 0.190 Uiso 1 1 calc R U . . .
O1 O -0.4106(10) 0.3373(5) 0.7073(6) 0.150(4) Uani 1 1 d . . . . .
N2 N -0.391(3) 0.3014(10) 0.6655(14) 0.098(6) Uani 0.5 1 d . . P C 3
N3 N -0.315(3) 0.3226(10) 0.7007(13) 0.108(7) Uani 0.5 1 d . . P C 2
O4 O -0.448(2) 0.2627(8) 0.6334(18) 0.155(9) Uani 0.5 1 d . . P C 3
O5 O -0.226(2) 0.3153(12) 0.7576(12) 0.170(10) Uani 0.5 1 d . . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00P 1.211(8) . ?
O002 C00H 1.199(7) . ?
O003 C00O 1.224(8) . ?
O004 C01H 1.195(8) . ?
O005 C00Y 1.224(7) . ?
O006 C00M 1.231(8) . ?
O007 C013 1.232(8) . ?
N00A H00A 0.8800 . ?
N00A C00K 1.446(8) . ?
N00A C00Y 1.345(8) . ?
N00C H00C 0.8800 . ?
N00C C00M 1.343(8) . ?
N00C C015 1.443(8) . ?
N00D H00D 0.8800 . ?
N00D C00O 1.365(9) . ?
N00D C01F 1.446(8) . ?
O00E C016 1.206(8) . ?
F00G C01U 1.362(9) . ?
O00T N00L 1.171(10) . ?
F00U C01X 1.351(10) . ?
O01S N00X 1.162(15) . ?
O03R N021 1.130(16) . ?
N008 C00P 1.369(8) . ?
N008 C00V 1.397(9) . ?
N008 C01B 1.393(9) . ?
N009 C01V 1.383(9) . ?
N009 C010 1.407(9) . ?
N009 C016 1.357(9) . ?
N00B C00H 1.368(8) . ?
N00B C00N 1.396(8) . ?
N00B C011 1.382(9) . ?
N00F C00S 1.392(8) . ?
N00F C00W 1.398(8) . ?
N00F C01H 1.381(8) . ?
F00I C022 1.377(9) . ?
F00J C02L 1.384(10) . ?
C00Q H00Q 1.0000 . ?
C00Q C00K 1.572(8) . ?
C00Q C00N 1.509(9) . ?
C00Q C017 1.523(9) . ?
N00R H00R 0.8800 . ?
N00R C013 1.350(9) . ?
N00R C028 1.449(10) . ?
C00S C01C 1.354(10) . ?
C00S C01G 1.476(9) . ?
C00Z C00M 1.487(10) . ?
C00Z C01P 1.377(11) . ?
C00Z C02A 1.386(12) . ?
Cl3 C4 1.56(3) . ?
Cl4 C2 1.76(4) . ?
Cl C5 1.77(3) . ?
Cl1 C5 1.77(4) . ?
Cl2 C4 1.69(3) . ?
Cl5 C2 1.76(4) . ?
C00H C00K 1.542(8) . ?
C00K C019 1.548(9) . ?
N00L O01E 1.210(10) . ?
N00L C017 1.492(10) . ?
C00N C012 1.333(10) . ?
C00O C01I 1.485(9) . ?
C00P C015 1.545(9) . ?
C00V C01D 1.419(11) . ?
C00V C02B 1.354(12) . ?
C00W C01A 1.401(10) . ?
C00W C023 1.385(10) . ?
N00X O02D 1.204(11) . ?
N00X C02G 1.557(17) . ?
C00Y C018 1.484(9) . ?
C01A C01C 1.455(10) . ?
C01A C027 1.383(10) . ?
C01B C01O 1.361(10) . ?
C01B C020 1.486(10) . ?
C01C H01G 0.9500 . ?
C01D C01O 1.433(12) . ?
C01D C01T 1.393(12) . ?
C01F C01G 1.569(10) . ?
C01F C01H 1.543(9) . ?
C01F C024 1.544(11) . ?
C01G H01H 1.0000 . ?
C01G C02G 1.544(9) . ?
C01I C01Y 1.368(11) . ?
C01I C029 1.411(11) . ?
C01J C03F 1.401(11) . ?
C01J C011 1.413(11) . ?
C01J C012 1.441(11) . ?
C01K C02T 1.384(12) . ?
C01K C019 1.497(9) . ?
C01K C026 1.374(10) . ?
F01L C030 1.381(10) . ?
C01M H01M 0.9500 . ?
C01M C01U 1.372(13) . ?
C01M C023 1.388(11) . ?
C01N H01A 0.9900 . ?
C01N H01B 0.9900 . ?
C01N C01Z 1.498(10) . ?
C01N C015 1.560(9) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C033 1.391(12) . ?
C01Q C02K 1.394(12) . ?
C01Q C02P 1.510(11) . ?
C01Q C032 1.394(13) . ?
C01R H01R 0.9500 . ?
C01R C018 1.383(9) . ?
C01R C034 1.396(11) . ?
C01T H01T 0.9500 . ?
C01T C01X 1.358(16) . ?
C01U C027 1.382(12) . ?
C01V C02W 1.338(12) . ?
C01V C036 1.485(12) . ?
C01W C02V 1.383(13) . ?
C01W C013 1.459(11) . ?
C01W C038 1.396(15) . ?
C01X C02X 1.390(16) . ?
C01Y H01Y 0.9500 . ?
C01Y C02O 1.379(11) . ?
C01Z C02H 1.393(13) . ?
C01Z C02S 1.370(12) . ?
C02A H02A 0.9500 . ?
C02A C03G 1.375(15) . ?
C02B H02B 0.9500 . ?
C02B C02X 1.410(12) . ?
C02C H02E 0.9500 . ?
C02C C02F 1.356(13) . ?
C02C C035 1.364(15) . ?
F02E C03L 1.345(12) . ?
C02F H02F 0.9500 . ?
C02F C026 1.386(11) . ?
C02G H02G 0.9900 . ?
C02G H02I 0.9900 . ?
C02H H02H 0.9500 . ?
C02H C03B 1.395(15) . ?
C02I H02L 0.9500 . ?
C02I C03J 1.339(14) . ?
C02I C010 1.363(13) . ?
C02J C02W 1.458(16) . ?
C02J C03S 1.408(16) . ?
C02J C010 1.398(13) . ?
C02K H02M 0.9500 . ?
C02K C03N 1.356(15) . ?
C02L C02Z 1.350(13) . ?
C02L C034 1.343(13) . ?
C02N H02C 0.9900 . ?
C02N H02D 0.9900 . ?
C02N C020 1.530(11) . ?
C02N N021 1.417(15) . ?
C02O H02O 0.9500 . ?
C02O C022 1.360(14) . ?
C02P H02N 0.9900 . ?
C02P H02P 0.9900 . ?
C02P C028 1.552(10) . ?
C02Q H02Q 0.9500 . ?
C02Q C011 1.385(11) . ?
C02Q C031 1.381(12) . ?
C02S H02S 0.9500 . ?
C02S C03C 1.377(16) . ?
C02T H02T 0.9500 . ?
C02T C035 1.384(14) . ?
C02V H02V 0.9500 . ?
C02V C03K 1.412(19) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Y C022 1.357(14) . ?
C02Y C029 1.380(11) . ?
C02Z H02Z 0.9500 . ?
C02Z C014 1.374(11) . ?
C03A H03A 0.9500 . ?
C03A C03B 1.45(2) . ?
C03A C03C 1.27(2) . ?
C03B H03B 0.9500 . ?
C03C H03C 0.9500 . ?
F03D C03H 1.392(15) . ?
C03F H03F 0.9500 . ?
C03F C030 1.360(14) . ?
C03G H03G 0.9500 . ?
C03G C03L 1.364(18) . ?
C03H C03K 1.25(2) . ?
C03H C03W 1.36(2) . ?
C03I H03I 0.9500 . ?
C03I C03M 1.37(2) . ?
C03I C03N 1.35(2) . ?
C03J H03J 0.9500 . ?
C03J C03T 1.37(2) . ?
C03K H03K 0.9500 . ?
C03L C033 1.333(18) . ?
C03M H03M 0.9500 . ?
C03M C032 1.349(18) . ?
C03N H03N 0.9500 . ?
C03O C036 1.507(12) . ?
C03O N2 1.37(2) . ?
C03O N3 1.32(3) . ?
C03S H03S 0.9500 . ?
C03S C03T 1.34(2) . ?
C03T F039 1.386(16) . ?
C03W H03W 0.9500 . ?
C03W C038 1.376(15) . ?
O03Y N021 1.206(17) . ?
C012 H012 0.9500 . ?
C014 H014 0.9500 . ?
C014 C018 1.386(10) . ?
C015 C020 1.542(10) . ?
C016 C028 1.536(10) . ?
C017 H01C 0.9900 . ?
C017 H01D 0.9900 . ?
C019 H01E 0.9900 . ?
C019 H01F 0.9900 . ?
C020 H020 1.0000 . ?
C023 H023 0.9500 . ?
C024 H02J 0.9900 . ?
C024 H02K 0.9900 . ?
C024 C02U 1.514(12) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C028 C036 1.559(12) . ?
C029 H029 0.9500 . ?
C030 C031 1.360(15) . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C034 H034 0.9500 . ?
C035 H035 0.9500 . ?
C036 H036 1.0000 . ?
C038 H038 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C9 1.3900 . ?
C7 C040 1.3900 . ?
C9 H9 0.9500 . ?
C9 C03U 1.3900 . ?
C03U H03U 0.9500 . ?
C03U C02R 1.3900 . ?
C02R H02R 0.9500 . ?
C02R C02U 1.3900 . ?
C02U C040 1.3900 . ?
C040 H040 0.9500 . ?
O1 N2 1.24(3) . ?
O1 N3 1.25(3) . ?
N2 O4 1.22(4) . ?
N3 O5 1.24(3) . ?

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
C00K N00A H00A 119.4 . . ?
C00Y N00A H00A 119.4 . . ?
C00Y N00A C00K 121.3(5) . . ?
C00M N00C H00C 118.1 . . ?
C00M N00C C015 123.8(5) . . ?
C015 N00C H00C 118.1 . . ?
C00O N00D H00D 119.8 . . ?
C00O N00D C01F 120.4(6) . . ?
C01F N00D H00D 119.8 . . ?
C00P N008 C00V 135.3(6) . . ?
C00P N008 C01B 113.9(5) . . ?
C01B N008 C00V 110.0(5) . . ?
C01V N009 C010 110.0(6) . . ?
C016 N009 C01V 114.0(6) . . ?
C016 N009 C010 134.5(7) . . ?
C00H N00B C00N 115.1(5) . . ?
C00H N00B C011 135.7(6) . . ?
C011 N00B C00N 109.2(5) . . ?
C00S N00F C00W 109.8(5) . . ?
C01H N00F C00S 114.2(5) . . ?
C01H N00F C00W 135.9(5) . . ?
C00K C00Q H00Q 108.0 . . ?
C00N C00Q H00Q 108.0 . . ?
C00N C00Q C00K 102.9(5) . . ?
C00N C00Q C017 115.7(5) . . ?
C017 C00Q H00Q 108.0 . . ?
C017 C00Q C00K 113.9(5) . . ?
C013 N00R H00R 118.1 . . ?
C013 N00R C028 123.9(6) . . ?
C028 N00R H00R 118.1 . . ?
N00F C00S C01G 108.6(5) . . ?
C01C C00S N00F 109.0(6) . . ?
C01C C00S C01G 142.3(6) . . ?
C01P C00Z C00M 122.2(7) . . ?
C01P C00Z C02A 118.8(7) . . ?
C02A C00Z C00M 119.0(7) . . ?
O002 C00H N00B 126.0(6) . . ?
O002 C00H C00K 127.8(6) . . ?
N00B C00H C00K 105.8(5) . . ?
N00A C00K C00Q 113.1(5) . . ?
N00A C00K C00H 111.9(5) . . ?
N00A C00K C019 110.0(5) . . ?
C00H C00K C00Q 103.2(5) . . ?
C00H C00K C019 106.6(5) . . ?
C019 C00K C00Q 111.7(5) . . ?
O00T N00L O01E 123.1(8) . . ?
O00T N00L C017 121.7(6) . . ?
O01E N00L C017 115.2(8) . . ?
O006 C00M N00C 122.2(6) . . ?
O006 C00M C00Z 123.0(6) . . ?
N00C C00M C00Z 114.8(6) . . ?
N00B C00N C00Q 107.5(5) . . ?
C012 C00N N00B 110.5(6) . . ?
C012 C00N C00Q 141.9(6) . . ?
O003 C00O N00D 119.8(6) . . ?
O003 C00O C01I 121.8(6) . . ?
N00D C00O C01I 118.3(6) . . ?
O001 C00P N008 126.4(6) . . ?
O001 C00P C015 128.1(6) . . ?
N008 C00P C015 105.1(5) . . ?
N008 C00V C01D 105.3(6) . . ?
C02B C00V N008 130.1(7) . . ?
C02B C00V C01D 124.5(7) . . ?
N00F C00W C01A 106.2(5) . . ?
C023 C00W N00F 130.5(6) . . ?
C023 C00W C01A 123.3(6) . . ?
O01S N00X O02D 126.5(14) . . ?
O01S N00X C02G 118.7(8) . . ?
O02D N00X C02G 114.6(13) . . ?
O005 C00Y N00A 121.0(6) . . ?
O005 C00Y C018 121.9(5) . . ?
N00A C00Y C018 117.1(5) . . ?
C00W C01A C01C 107.7(6) . . ?
C027 C01A C00W 120.0(7) . . ?
C027 C01A C01C 132.3(7) . . ?
N008 C01B C020 107.5(6) . . ?
C01O C01B N008 109.1(7) . . ?
C01O C01B C020 143.4(7) . . ?
C00S C01C C01A 107.2(6) . . ?
C00S C01C H01G 126.4 . . ?
C01A C01C H01G 126.4 . . ?
C00V C01D C01O 108.5(6) . . ?
C01T C01D C00V 118.4(8) . . ?
C01T C01D C01O 133.1(8) . . ?
N00D C01F C01G 112.8(6) . . ?
N00D C01F C01H 114.0(5) . . ?
N00D C01F C024 109.2(6) . . ?
C01H C01F C01G 103.0(5) . . ?
C01H C01F C024 105.5(6) . . ?
C024 C01F C01G 112.1(5) . . ?
C00S C01G C01F 102.2(5) . . ?
C00S C01G H01H 107.6 . . ?
C00S C01G C02G 117.0(6) . . ?
C01F C01G H01H 107.6 . . ?
C02G C01G C01F 114.2(7) . . ?
C02G C01G H01H 107.6 . . ?
O004 C01H N00F 126.7(6) . . ?
O004 C01H C01F 128.6(6) . . ?
N00F C01H C01F 104.5(5) . . ?
C01Y C01I C00O 117.3(7) . . ?
C01Y C01I C029 119.1(6) . . ?
C029 C01I C00O 123.5(7) . . ?
C03F C01J C011 118.4(7) . . ?
C03F C01J C012 133.0(7) . . ?
C011 C01J C012 108.6(6) . . ?
C02T C01K C019 120.1(7) . . ?
C026 C01K C02T 116.8(7) . . ?
C026 C01K C019 123.1(6) . . ?
C01U C01M H01M 120.2 . . ?
C01U C01M C023 119.5(7) . . ?
C023 C01M H01M 120.2 . . ?
H01A C01N H01B 107.1 . . ?
C01Z C01N H01A 107.7 . . ?
C01Z C01N H01B 107.7 . . ?
C01Z C01N C015 118.3(5) . . ?
C015 C01N H01A 107.7 . . ?
C015 C01N H01B 107.7 . . ?
C01B C01O C01D 107.2(7) . . ?
C01B C01O H01O 126.4 . . ?
C01D C01O H01O 126.4 . . ?
C00Z C01P H01P 119.8 . . ?
C00Z C01P C033 120.4(9) . . ?
C033 C01P H01P 119.8 . . ?
C02K C01Q C02P 121.7(8) . . ?
C032 C01Q C02K 118.4(8) . . ?
C032 C01Q C02P 119.4(8) . . ?
C018 C01R H01R 119.9 . . ?
C018 C01R C034 120.2(7) . . ?
C034 C01R H01R 119.9 . . ?
C01D C01T H01T 121.4 . . ?
C01X C01T C01D 117.2(9) . . ?
C01X C01T H01T 121.4 . . ?
F00G C01U C01M 117.3(8) . . ?
F00G C01U C027 117.6(8) . . ?
C01M C01U C027 125.2(7) . . ?
N009 C01V C036 108.7(6) . . ?
C02W C01V N009 109.2(8) . . ?
C02W C01V C036 142.1(8) . . ?
C02V C01W C013 119.5(9) . . ?
C02V C01W C038 117.9(9) . . ?
C038 C01W C013 122.6(8) . . ?
F00U C01X C01T 119.5(10) . . ?
F00U C01X C02X 116.0(10) . . ?
C01T C01X C02X 124.3(8) . . ?
C01I C01Y H01Y 119.4 . . ?
C01I C01Y C02O 121.2(8) . . ?
C02O C01Y H01Y 119.4 . . ?
C02H C01Z C01N 119.6(7) . . ?
C02S C01Z C01N 121.9(8) . . ?
C02S C01Z C02H 118.3(8) . . ?
C00Z C02A H02A 119.7 . . ?
C03G C02A C00Z 120.6(10) . . ?
C03G C02A H02A 119.7 . . ?
C00V C02B H02B 121.9 . . ?
C00V C02B C02X 116.1(9) . . ?
C02X C02B H02B 121.9 . . ?
C02F C02C H02E 120.2 . . ?
C02F C02C C035 119.6(8) . . ?
C035 C02C H02E 120.2 . . ?
C02C C02F H02F 119.9 . . ?
C02C C02F C026 120.2(8) . . ?
C026 C02F H02F 119.9 . . ?
N00X C02G H02G 110.1 . . ?
N00X C02G H02I 110.1 . . ?
C01G C02G N00X 108.0(9) . . ?
C01G C02G H02G 110.1 . . ?
C01G C02G H02I 110.1 . . ?
H02G C02G H02I 108.4 . . ?
C01Z C02H H02H 119.8 . . ?
C01Z C02H C03B 120.4(11) . . ?
C03B C02H H02H 119.8 . . ?
C03J C02I H02L 120.1 . . ?
C03J C02I C010 119.7(12) . . ?
C010 C02I H02L 120.1 . . ?
C03S C02J C02W 134.4(12) . . ?
C010 C02J C02W 107.5(7) . . ?
C010 C02J C03S 118.1(12) . . ?
C01Q C02K H02M 120.3 . . ?
C03N C02K C01Q 119.4(10) . . ?
C03N C02K H02M 120.3 . . ?
C02Z C02L F00J 118.0(9) . . ?
C034 C02L F00J 117.3(8) . . ?
C034 C02L C02Z 124.7(7) . . ?
H02C C02N H02D 107.7 . . ?
C020 C02N H02C 108.9 . . ?
C020 C02N H02D 108.9 . . ?
N021 C02N H02C 108.9 . . ?
N021 C02N H02D 108.9 . . ?
N021 C02N C020 113.5(8) . . ?
C01Y C02O H02O 121.1 . . ?
C022 C02O C01Y 117.7(8) . . ?
C022 C02O H02O 121.1 . . ?
C01Q C02P H02N 107.5 . . ?
C01Q C02P H02P 107.5 . . ?
C01Q C02P C028 119.1(6) . . ?
H02N C02P H02P 107.0 . . ?
C028 C02P H02N 107.5 . . ?
C028 C02P H02P 107.5 . . ?
C011 C02Q H02Q 121.5 . . ?
C031 C02Q H02Q 121.5 . . ?
C031 C02Q C011 116.9(8) . . ?
C01Z C02S H02S 119.6 . . ?
C01Z C02S C03C 120.8(12) . . ?
C03C C02S H02S 119.6 . . ?
C01K C02T H02T 119.2 . . ?
C035 C02T C01K 121.7(9) . . ?
C035 C02T H02T 119.2 . . ?
C01W C02V H02V 119.9 . . ?
C01W C02V C03K 120.2(13) . . ?
C03K C02V H02V 119.9 . . ?
C01V C02W C02J 107.6(8) . . ?
C01V C02W H02W 126.2 . . ?
C02J C02W H02W 126.2 . . ?
C01X C02X C02B 119.4(9) . . ?
C01X C02X H02X 120.3 . . ?
C02B C02X H02X 120.3 . . ?
C022 C02Y H02Y 120.9 . . ?
C022 C02Y C029 118.1(8) . . ?
C029 C02Y H02Y 120.9 . . ?
C02L C02Z H02Z 121.2 . . ?
C02L C02Z C014 117.7(8) . . ?
C014 C02Z H02Z 121.2 . . ?
C03B C03A H03A 119.7 . . ?
C03C C03A H03A 119.7 . . ?
C03C C03A C03B 120.6(11) . . ?
C02H C03B C03A 117.2(12) . . ?
C02H C03B H03B 121.4 . . ?
C03A C03B H03B 121.4 . . ?
C02S C03C H03C 118.7 . . ?
C03A C03C C02S 122.6(13) . . ?
C03A C03C H03C 118.7 . . ?
C01J C03F H03F 121.8 . . ?
C030 C03F C01J 116.4(8) . . ?
C030 C03F H03F 121.8 . . ?
C02A C03G H03G 120.9 . . ?
C03L C03G C02A 118.1(10) . . ?
C03L C03G H03G 120.9 . . ?
C03K C03H F03D 118.3(16) . . ?
C03K C03H C03W 126.1(13) . . ?
C03W C03H F03D 115.6(17) . . ?
C03M C03I H03I 120.3 . . ?
C03N C03I H03I 120.3 . . ?
C03N C03I C03M 119.5(10) . . ?
C02I C03J H03J 121.6 . . ?
C02I C03J C03T 116.9(14) . . ?
C03T C03J H03J 121.6 . . ?
C02V C03K H03K 120.8 . . ?
C03H C03K C02V 118.3(13) . . ?
C03H C03K H03K 120.8 . . ?
F02E C03L C03G 117.1(13) . . ?
C033 C03L F02E 119.3(14) . . ?
C033 C03L C03G 123.5(10) . . ?
C03I C03M H03M 119.7 . . ?
C032 C03M C03I 120.6(11) . . ?
C032 C03M H03M 119.7 . . ?
C02K C03N H03N 119.2 . . ?
C03I C03N C02K 121.6(12) . . ?
C03I C03N H03N 119.2 . . ?
N2 C03O C036 111.4(11) . . ?
N3 C03O C036 121.3(15) . . ?
C02J C03S H03S 122.4 . . ?
C03T C03S C02J 115.3(13) . . ?
C03T C03S H03S 122.4 . . ?
C03J C03T F039 119.0(18) . . ?
C03S C03T C03J 127.4(13) . . ?
C03S C03T F039 113.5(19) . . ?
C03H C03W H03W 121.2 . . ?
C03H C03W C038 117.6(14) . . ?
C038 C03W H03W 121.2 . . ?
C02I C010 N009 131.7(8) . . ?
C02I C010 C02J 122.6(8) . . ?
C02J C010 N009 105.7(8) . . ?
N00B C011 C01J 105.5(6) . . ?
N00B C011 C02Q 131.4(7) . . ?
C02Q C011 C01J 123.0(7) . . ?
C00N C012 C01J 106.2(6) . . ?
C00N C012 H012 126.9 . . ?
C01J C012 H012 126.9 . . ?
O007 C013 N00R 120.4(7) . . ?
O007 C013 C01W 123.5(6) . . ?
N00R C013 C01W 116.1(6) . . ?
C02Z C014 H014 119.5 . . ?
C02Z C014 C018 120.9(7) . . ?
C018 C014 H014 119.5 . . ?
N00C C015 C00P 113.9(5) . . ?
N00C C015 C01N 105.6(5) . . ?
N00C C015 C020 112.9(6) . . ?
C00P C015 C01N 105.8(6) . . ?
C020 C015 C00P 102.5(5) . . ?
C020 C015 C01N 116.2(5) . . ?
O00E C016 N009 125.8(6) . . ?
O00E C016 C028 127.7(6) . . ?
N009 C016 C028 106.2(6) . . ?
C00Q C017 H01C 109.1 . . ?
C00Q C017 H01D 109.1 . . ?
N00L C017 C00Q 112.3(6) . . ?
N00L C017 H01C 109.1 . . ?
N00L C017 H01D 109.1 . . ?
H01C C017 H01D 107.9 . . ?
C01R C018 C00Y 117.2(6) . . ?
C01R C018 C014 118.9(6) . . ?
C014 C018 C00Y 123.9(6) . . ?
C00K C019 H01E 108.1 . . ?
C00K C019 H01F 108.1 . . ?
C01K C019 C00K 116.7(5) . . ?
C01K C019 H01E 108.1 . . ?
C01K C019 H01F 108.1 . . ?
H01E C019 H01F 107.3 . . ?
C01B C020 C02N 118.3(6) . . ?
C01B C020 C015 102.5(6) . . ?
C01B C020 H020 106.6 . . ?
C02N C020 C015 115.6(6) . . ?
C02N C020 H020 106.6 . . ?
C015 C020 H020 106.6 . . ?
O03R N021 C02N 120.0(14) . . ?
O03R N021 O03Y 123.0(16) . . ?
O03Y N021 C02N 114.6(12) . . ?
C02O C022 F00I 118.1(9) . . ?
C02Y C022 F00I 117.8(9) . . ?
C02Y C022 C02O 124.0(7) . . ?
C00W C023 C01M 116.4(8) . . ?
C00W C023 H023 121.8 . . ?
C01M C023 H023 121.8 . . ?
C01F C024 H02J 108.0 . . ?
C01F C024 H02K 108.0 . . ?
H02J C024 H02K 107.2 . . ?
C02U C024 C01F 117.4(6) . . ?
C02U C024 H02J 108.0 . . ?
C02U C024 H02K 108.0 . . ?
C01K C026 C02F 121.5(7) . . ?
C01K C026 H026 119.2 . . ?
C02F C026 H026 119.2 . . ?
C01A C027 H027 122.2 . . ?
C01U C027 C01A 115.6(7) . . ?
C01U C027 H027 122.2 . . ?
N00R C028 C02P 105.2(6) . . ?
N00R C028 C016 111.0(6) . . ?
N00R C028 C036 113.0(6) . . ?
C02P C028 C036 116.4(7) . . ?
C016 C028 C02P 107.7(6) . . ?
C016 C028 C036 103.5(5) . . ?
C01I C029 H029 120.1 . . ?
C02Y C029 C01I 119.8(8) . . ?
C02Y C029 H029 120.1 . . ?
C03F C030 F01L 117.3(9) . . ?
C031 C030 F01L 117.0(9) . . ?
C031 C030 C03F 125.7(8) . . ?
C02Q C031 H031 120.2 . . ?
C030 C031 C02Q 119.5(8) . . ?
C030 C031 H031 120.2 . . ?
C01Q C032 H032 119.9 . . ?
C03M C032 C01Q 120.3(11) . . ?
C03M C032 H032 119.9 . . ?
C01P C033 H033 120.8 . . ?
C03L C033 C01P 118.5(11) . . ?
C03L C033 H033 120.8 . . ?
C01R C034 H034 121.2 . . ?
C02L C034 C01R 117.6(7) . . ?
C02L C034 H034 121.2 . . ?
C02C C035 C02T 119.8(9) . . ?
C02C C035 H035 120.1 . . ?
C02T C035 H035 120.1 . . ?
C01V C036 C03O 115.9(9) . . ?
C01V C036 C028 101.7(6) . . ?
C01V C036 H036 107.2 . . ?
C03O C036 C028 117.1(8) . . ?
C03O C036 H036 107.2 . . ?
C028 C036 H036 107.2 . . ?
C01W C038 H038 120.1 . . ?
C03W C038 C01W 119.8(11) . . ?
C03W C038 H038 120.1 . . ?
Cl4 C2 H2A 111.4 . . ?
Cl4 C2 H2B 111.4 . . ?
Cl5 C2 Cl4 102(2) . . ?
Cl5 C2 H2A 111.4 . . ?
Cl5 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
Cl3 C4 Cl2 113(2) . . ?
Cl3 C4 H4A 109.1 . . ?
Cl3 C4 H4B 109.1 . . ?
Cl2 C4 H4A 109.1 . . ?
Cl2 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
Cl C5 H5A 113.0 . . ?
Cl C5 H5B 113.0 . . ?
Cl1 C5 Cl 93(2) . . ?
Cl1 C5 H5A 113.0 . . ?
Cl1 C5 H5B 113.0 . . ?
H5A C5 H5B 110.4 . . ?
C9 C7 H7 120.0 . . ?
C9 C7 C040 120.0 . . ?
C040 C7 H7 120.0 . . ?
C7 C9 H9 120.0 . . ?
C03U C9 C7 120.0 . . ?
C03U C9 H9 120.0 . . ?
C9 C03U H03U 120.0 . . ?
C9 C03U C02R 120.0 . . ?
C02R C03U H03U 120.0 . . ?
C03U C02R H02R 120.0 . . ?
C02U C02R C03U 120.0 . . ?
C02U C02R H02R 120.0 . . ?
C02R C02U C024 120.7(6) . . ?
C02R C02U C040 120.0 . . ?
C040 C02U C024 119.3(6) . . ?
C7 C040 H040 120.0 . . ?
C02U C040 C7 120.0 . . ?
C02U C040 H040 120.0 . . ?
O1 N2 C03O 119(3) . . ?
O4 N2 C03O 108(2) . . ?
O4 N2 O1 132(3) . . ?
O1 N3 C03O 122(2) . . ?
O5 N3 C03O 115(3) . . ?
O5 N3 O1 123(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
O001 C00P C015 N00C 39.2(10) . . . . ?
O001 C00P C015 C01N -76.4(8) . . . . ?
O001 C00P C015 C020 161.4(7) . . . . ?
O002 C00H C00K N00A 43.3(9) . . . . ?
O002 C00H C00K C00Q 165.3(6) . . . . ?
O002 C00H C00K C019 -77.0(8) . . . . ?
O003 C00O C01I C01Y 5.3(10) . . . . ?
O003 C00O C01I C029 -172.3(6) . . . . ?
O005 C00Y C018 C01R 9.9(9) . . . . ?
O005 C00Y C018 C014 -167.2(6) . . . . ?
N00A C00K C019 C01K -69.1(7) . . . . ?
N00A C00Y C018 C01R -172.0(6) . . . . ?
N00A C00Y C018 C014 10.8(9) . . . . ?
N00C C015 C020 C01B 151.2(5) . . . . ?
N00C C015 C020 C02N -78.7(8) . . . . ?
N00D C00O C01I C01Y -175.7(6) . . . . ?
N00D C00O C01I C029 6.6(10) . . . . ?
N00D C01F C01G C00S 150.0(5) . . . . ?
N00D C01F C01G C02G -82.7(7) . . . . ?
N00D C01F C01H O004 37.8(11) . . . . ?
N00D C01F C01H N00F -147.4(6) . . . . ?
N00D C01F C024 C02U -71.8(8) . . . . ?
O00E C016 C028 N00R 47.0(10) . . . . ?
O00E C016 C028 C02P -67.7(9) . . . . ?
O00E C016 C028 C036 168.5(7) . . . . ?
F00G C01U C027 C01A -179.4(7) . . . . ?
O00T N00L C017 C00Q 2.8(11) . . . . ?
F00U C01X C02X C02B -179.0(9) . . . . ?
O01S N00X C02G C01G 32.0(12) . . . . ?
N008 C00P C015 N00C -146.9(6) . . . . ?
N008 C00P C015 C01N 97.5(6) . . . . ?
N008 C00P C015 C020 -24.7(7) . . . . ?
N008 C00V C01D C01O 0.2(8) . . . . ?
N008 C00V C01D C01T -179.0(7) . . . . ?
N008 C00V C02B C02X 178.3(8) . . . . ?
N008 C01B C01O C01D 0.1(8) . . . . ?
N008 C01B C020 C02N -151.5(7) . . . . ?
N008 C01B C020 C015 -23.1(7) . . . . ?
N009 C01V C02W C02J 1.9(10) . . . . ?
N009 C01V C036 C03O -149.9(8) . . . . ?
N009 C01V C036 C028 -21.8(7) . . . . ?
N009 C016 C028 N00R -139.1(6) . . . . ?
N009 C016 C028 C02P 106.2(7) . . . . ?
N009 C016 C028 C036 -17.6(7) . . . . ?
N00B C00H C00K N00A -143.6(5) . . . . ?
N00B C00H C00K C00Q -21.7(6) . . . . ?
N00B C00H C00K C019 96.1(5) . . . . ?
N00B C00N C012 C01J -0.1(8) . . . . ?
N00F C00S C01C C01A -0.1(9) . . . . ?
N00F C00S C01G C01F -19.8(7) . . . . ?
N00F C00S C01G C02G -145.3(8) . . . . ?
N00F C00W C01A C01C 0.1(8) . . . . ?
N00F C00W C01A C027 179.9(7) . . . . ?
N00F C00W C023 C01M 179.1(7) . . . . ?
F00J C02L C02Z C014 -178.8(9) . . . . ?
F00J C02L C034 C01R 179.9(9) . . . . ?
C00Q C00K C019 C01K 164.4(5) . . . . ?
C00Q C00N C012 C01J 179.0(8) . . . . ?
N00R C028 C036 C01V 143.3(6) . . . . ?
N00R C028 C036 C03O -89.3(9) . . . . ?
C00S N00F C00W C01A -0.2(7) . . . . ?
C00S N00F C00W C023 -179.9(7) . . . . ?
C00S N00F C01H O004 -171.3(7) . . . . ?
C00S N00F C01H C01F 13.7(8) . . . . ?
C00S C01G C02G N00X -83.7(8) . . . . ?
C00Z C01P C033 C03L 1.8(14) . . . . ?
C00Z C02A C03G C03L 0.3(14) . . . . ?
C00H N00B C00N C00Q 2.2(7) . . . . ?
C00H N00B C00N C012 -178.3(6) . . . . ?
C00H N00B C011 C01J 177.9(7) . . . . ?
C00H N00B C011 C02Q -1.0(13) . . . . ?
C00H C00K C019 C01K 52.4(7) . . . . ?
C00K N00A C00Y O005 -0.5(9) . . . . ?
C00K N00A C00Y C018 -178.5(5) . . . . ?
C00K C00Q C00N N00B -15.8(6) . . . . ?
C00K C00Q C00N C012 165.0(9) . . . . ?
C00K C00Q C017 N00L 165.0(6) . . . . ?
C00M N00C C015 C00P 49.2(9) . . . . ?
C00M N00C C015 C01N 164.9(6) . . . . ?
C00M N00C C015 C020 -67.1(8) . . . . ?
C00M C00Z C01P C033 176.2(7) . . . . ?
C00M C00Z C02A C03G -177.3(7) . . . . ?
C00N N00B C00H O002 -173.9(6) . . . . ?
C00N N00B C00H C00K 12.9(7) . . . . ?
C00N N00B C011 C01J -0.1(7) . . . . ?
C00N N00B C011 C02Q -179.0(8) . . . . ?
C00N C00Q C00K N00A 143.4(5) . . . . ?
C00N C00Q C00K C00H 22.3(6) . . . . ?
C00N C00Q C00K C019 -91.8(6) . . . . ?
C00N C00Q C017 N00L -76.1(8) . . . . ?
C00O N00D C01F C01G -67.0(7) . . . . ?
C00O N00D C01F C01H 50.0(9) . . . . ?
C00O N00D C01F C024 167.7(6) . . . . ?
C00O C01I C01Y C02O -177.4(7) . . . . ?
C00O C01I C029 C02Y 178.3(7) . . . . ?
C00P N008 C00V C01D 168.0(7) . . . . ?
C00P N008 C00V C02B -9.0(13) . . . . ?
C00P N008 C01B C01O -170.8(6) . . . . ?
C00P N008 C01B C020 7.8(7) . . . . ?
C00P C015 C020 C01B 28.4(6) . . . . ?
C00P C015 C020 C02N 158.5(6) . . . . ?
C00V N008 C00P O001 17.6(12) . . . . ?
C00V N008 C00P C015 -156.5(7) . . . . ?
C00V N008 C01B C01O 0.0(8) . . . . ?
C00V N008 C01B C020 178.7(5) . . . . ?
C00V C01D C01O C01B -0.2(8) . . . . ?
C00V C01D C01T C01X -1.2(13) . . . . ?
C00V C02B C02X C01X 1.1(14) . . . . ?
C00W N00F C00S C01C 0.2(8) . . . . ?
C00W N00F C00S C01G -178.3(6) . . . . ?
C00W N00F C01H O004 12.3(13) . . . . ?
C00W N00F C01H C01F -162.7(7) . . . . ?
C00W C01A C01C C00S 0.0(9) . . . . ?
C00W C01A C027 C01U 0.9(11) . . . . ?
C00Y N00A C00K C00Q -69.5(7) . . . . ?
C00Y N00A C00K C00H 46.6(7) . . . . ?
C00Y N00A C00K C019 164.8(5) . . . . ?
C01A C00W C023 C01M -0.6(11) . . . . ?
C01B N008 C00P O001 -174.7(7) . . . . ?
C01B N008 C00P C015 11.3(7) . . . . ?
C01B N008 C00V C01D -0.1(7) . . . . ?
C01B N008 C00V C02B -177.1(8) . . . . ?
C01C C00S C01G C01F 162.5(10) . . . . ?
C01C C00S C01G C02G 37.0(15) . . . . ?
C01C C01A C027 C01U -179.4(8) . . . . ?
C01D C00V C02B C02X 1.8(12) . . . . ?
C01D C01T C01X F00U 178.8(9) . . . . ?
C01D C01T C01X C02X 4.3(16) . . . . ?
O01E N00L C017 C00Q -175.9(8) . . . . ?
C01F N00D C00O O003 -4.5(9) . . . . ?
C01F N00D C00O C01I 176.5(6) . . . . ?
C01F C01G C02G N00X 157.1(6) . . . . ?
C01F C024 C02U C02R 76.5(8) . . . . ?
C01F C024 C02U C040 -102.7(7) . . . . ?
C01G C00S C01C C01A 177.6(9) . . . . ?
C01G C01F C01H O004 160.4(7) . . . . ?
C01G C01F C01H N00F -24.8(7) . . . . ?
C01G C01F C024 C02U 162.4(6) . . . . ?
C01H N00F C00S C01C -177.2(6) . . . . ?
C01H N00F C00S C01G 4.3(8) . . . . ?
C01H N00F C00W C01A 176.4(7) . . . . ?
C01H N00F C00W C023 -3.3(13) . . . . ?
C01H C01F C01G C00S 26.7(6) . . . . ?
C01H C01F C01G C02G 154.0(6) . . . . ?
C01H C01F C024 C02U 51.1(8) . . . . ?
C01I C01Y C02O C022 -1.6(13) . . . . ?
C01J C03F C030 F01L 179.7(10) . . . . ?
C01J C03F C030 C031 0.7(18) . . . . ?
C01K C02T C035 C02C -1(2) . . . . ?
F01L C030 C031 C02Q 179.5(10) . . . . ?
C01M C01U C027 C01A -0.4(13) . . . . ?
C01N C01Z C02H C03B 175.8(8) . . . . ?
C01N C01Z C02S C03C -177.1(10) . . . . ?
C01N C015 C020 C01B -86.5(6) . . . . ?
C01N C015 C020 C02N 43.6(9) . . . . ?
C01O C01B C020 C02N 26.4(14) . . . . ?
C01O C01B C020 C015 154.8(10) . . . . ?
C01O C01D C01T C01X 179.8(9) . . . . ?
C01P C00Z C00M O006 -148.2(7) . . . . ?
C01P C00Z C00M N00C 29.3(9) . . . . ?
C01P C00Z C02A C03G 0.7(12) . . . . ?
C01Q C02K C03N C03I -4.7(19) . . . . ?
C01Q C02P C028 N00R 177.6(7) . . . . ?
C01Q C02P C028 C016 -64.0(10) . . . . ?
C01Q C02P C028 C036 51.6(10) . . . . ?
C01T C01D C01O C01B 178.9(9) . . . . ?
C01T C01X C02X C02B -4.3(16) . . . . ?
C01U C01M C023 C00W 1.0(12) . . . . ?
C01V N009 C010 C02I -178.2(9) . . . . ?
C01V N009 C010 C02J 0.6(8) . . . . ?
C01V N009 C016 O00E 178.4(7) . . . . ?
C01V N009 C016 C028 4.4(8) . . . . ?
C01W C02V C03K C03H 1.5(18) . . . . ?
C01Y C01I C029 C02Y 0.7(11) . . . . ?
C01Y C02O C022 F00I 178.5(9) . . . . ?
C01Y C02O C022 C02Y 2.0(15) . . . . ?
C01Z C01N C015 N00C -168.1(6) . . . . ?
C01Z C01N C015 C00P -47.0(8) . . . . ?
C01Z C01N C015 C020 65.9(9) . . . . ?
C01Z C02H C03B C03A -0.7(15) . . . . ?
C01Z C02S C03C C03A 4(2) . . . . ?
C02A C00Z C00M O006 29.8(10) . . . . ?
C02A C00Z C00M N00C -152.7(7) . . . . ?
C02A C00Z C01P C033 -1.8(12) . . . . ?
C02A C03G C03L F02E 177.3(9) . . . . ?
C02A C03G C03L C033 -0.3(17) . . . . ?
C02B C00V C01D C01O 177.4(8) . . . . ?
C02B C00V C01D C01T -1.8(12) . . . . ?
C02C C02F C026 C01K -2.7(13) . . . . ?
O02D N00X C02G C01G -152.7(8) . . . . ?
F02E C03L C033 C01P -178.3(10) . . . . ?
C02F C02C C035 C02T -4(2) . . . . ?
C02H C01Z C02S C03C -1.7(14) . . . . ?
C02I C03J C03T C03S -3(2) . . . . ?
C02I C03J C03T F039 -178.8(13) . . . . ?
C02J C03S C03T C03J 2(2) . . . . ?
C02J C03S C03T F039 178.5(12) . . . . ?
C02K C01Q C02P C028 69.5(11) . . . . ?
C02K C01Q C032 C03M -4.5(15) . . . . ?
C02L C02Z C014 C018 -2.5(14) . . . . ?
C02P C01Q C02K C03N 176.9(10) . . . . ?
C02P C01Q C032 C03M -176.4(10) . . . . ?
C02P C028 C036 C01V -94.7(7) . . . . ?
C02P C028 C036 C03O 32.7(10) . . . . ?
C02S C01Z C02H C03B 0.3(13) . . . . ?
C02T C01K C019 C00K -103.1(9) . . . . ?
C02T C01K C026 C02F -2.2(12) . . . . ?
C02V C01W C013 O007 39.6(12) . . . . ?
C02V C01W C013 N00R -140.9(8) . . . . ?
C02V C01W C038 C03W 1.1(13) . . . . ?
C02W C01V C036 C03O 32.6(16) . . . . ?
C02W C01V C036 C028 160.8(12) . . . . ?
C02W C02J C03S C03T 179.0(13) . . . . ?
C02W C02J C010 N009 0.5(9) . . . . ?
C02W C02J C010 C02I 179.5(8) . . . . ?
C02Z C02L C034 C01R -1.1(15) . . . . ?
C02Z C014 C018 C00Y 178.9(7) . . . . ?
C02Z C014 C018 C01R 1.7(11) . . . . ?
C03B C03A C03C C02S -4(2) . . . . ?
C03C C03A C03B C02H 2.7(19) . . . . ?
F03D C03H C03K C02V -177.8(10) . . . . ?
F03D C03H C03W C038 176.9(10) . . . . ?
C03F C01J C011 N00B -179.7(8) . . . . ?
C03F C01J C011 C02Q -0.7(12) . . . . ?
C03F C01J C012 C00N 179.7(10) . . . . ?
C03F C030 C031 C02Q -1.4(19) . . . . ?
C03G C03L C033 C01P -0.7(17) . . . . ?
C03H C03W C038 C01W 0.4(16) . . . . ?
C03I C03M C032 C01Q 3(2) . . . . ?
C03J C02I C010 N009 179.2(9) . . . . ?
C03J C02I C010 C02J 0.5(14) . . . . ?
C03K C03H C03W C038 -1(2) . . . . ?
C03M C03I C03N C02K 3(2) . . . . ?
C03N C03I C03M C032 -2(2) . . . . ?
C03S C02J C02W C01V 179.2(12) . . . . ?
C03S C02J C010 N009 180.0(9) . . . . ?
C03S C02J C010 C02I -1.1(14) . . . . ?
C03W C03H C03K C02V 0(2) . . . . ?
C010 N009 C01V C02W -1.7(9) . . . . ?
C010 N009 C01V C036 180.0(6) . . . . ?
C010 N009 C016 O00E 14.1(13) . . . . ?
C010 N009 C016 C028 -160.0(7) . . . . ?
C010 C02I C03J C03T 1.3(17) . . . . ?
C010 C02J C02W C01V -1.5(11) . . . . ?
C010 C02J C03S C03T -0.3(18) . . . . ?
C011 N00B C00H O002 8.2(12) . . . . ?
C011 N00B C00H C00K -165.0(7) . . . . ?
C011 N00B C00N C00Q -179.3(5) . . . . ?
C011 N00B C00N C012 0.1(8) . . . . ?
C011 C01J C03F C030 0.4(14) . . . . ?
C011 C01J C012 C00N 0.1(9) . . . . ?
C011 C02Q C031 C030 1.0(14) . . . . ?
C012 C01J C03F C030 -179.3(10) . . . . ?
C012 C01J C011 N00B 0.0(8) . . . . ?
C012 C01J C011 C02Q 179.1(7) . . . . ?
C013 N00R C028 C02P 167.2(8) . . . . ?
C013 N00R C028 C016 51.1(10) . . . . ?
C013 N00R C028 C036 -64.7(10) . . . . ?
C013 C01W C02V C03K 179.8(9) . . . . ?
C013 C01W C038 C03W 179.2(8) . . . . ?
C015 N00C C00M O006 -4.2(10) . . . . ?
C015 N00C C00M C00Z 178.3(6) . . . . ?
C015 C01N C01Z C02H 89.1(9) . . . . ?
C015 C01N C01Z C02S -95.6(9) . . . . ?
C016 N009 C01V C02W -169.8(7) . . . . ?
C016 N009 C01V C036 11.8(8) . . . . ?
C016 N009 C010 C02I -13.4(14) . . . . ?
C016 N009 C010 C02J 165.4(8) . . . . ?
C016 C028 C036 C01V 23.2(7) . . . . ?
C016 C028 C036 C03O 150.6(8) . . . . ?
C017 C00Q C00K N00A -90.7(6) . . . . ?
C017 C00Q C00K C00H 148.2(5) . . . . ?
C017 C00Q C00K C019 34.1(7) . . . . ?
C017 C00Q C00N N00B -140.6(6) . . . . ?
C017 C00Q C00N C012 40.3(13) . . . . ?
C018 C01R C034 C02L 0.3(12) . . . . ?
C019 C01K C02T C035 -176.6(11) . . . . ?
C019 C01K C026 C02F 178.3(7) . . . . ?
C020 C01B C01O C01D -177.7(9) . . . . ?
C020 C02N N021 O03R 88.8(14) . . . . ?
C020 C02N N021 O03Y -74.0(14) . . . . ?
N021 C02N C020 C01B -103.7(9) . . . . ?
N021 C02N C020 C015 134.3(9) . . . . ?
C022 C02Y C029 C01I -0.3(12) . . . . ?
C023 C00W C01A C01C 179.8(7) . . . . ?
C023 C00W C01A C027 -0.4(11) . . . . ?
C023 C01M C01U F00G 178.4(8) . . . . ?
C023 C01M C01U C027 -0.6(14) . . . . ?
C024 C01F C01G C00S -86.3(6) . . . . ?
C024 C01F C01G C02G 41.1(8) . . . . ?
C024 C01F C01H O004 -82.0(9) . . . . ?
C024 C01F C01H N00F 92.9(6) . . . . ?
C024 C02U C040 C7 179.1(7) . . . . ?
C026 C01K C02T C035 3.8(16) . . . . ?
C026 C01K C019 C00K 76.4(9) . . . . ?
C027 C01A C01C C00S -179.7(8) . . . . ?
C028 N00R C013 O007 -1.8(12) . . . . ?
C028 N00R C013 C01W 178.7(8) . . . . ?
C029 C01I C01Y C02O 0.3(12) . . . . ?
C029 C02Y C022 F00I -177.5(8) . . . . ?
C029 C02Y C022 C02O -1.0(14) . . . . ?
C031 C02Q C011 N00B 178.7(8) . . . . ?
C031 C02Q C011 C01J 0.0(12) . . . . ?
C032 C01Q C02K C03N 5.2(14) . . . . ?
C032 C01Q C02P C028 -118.8(9) . . . . ?
C034 C01R C018 C00Y -177.9(7) . . . . ?
C034 C01R C018 C014 -0.6(11) . . . . ?
C034 C02L C02Z C014 2.3(16) . . . . ?
C035 C02C C02F C026 6.0(17) . . . . ?
C036 C01V C02W C02J 179.4(10) . . . . ?
C036 C03O N2 O1 -77(2) . . . . ?
C036 C03O N2 O4 90(2) . . . . ?
C036 C03O N3 O1 53(3) . . . . ?
C036 C03O N3 O5 -132(2) . . . . ?
C038 C01W C02V C03K -2.1(13) . . . . ?
C038 C01W C013 O007 -138.5(8) . . . . ?
C038 C01W C013 N00R 41.0(11) . . . . ?
C7 C9 C03U C02R 0.0 . . . . ?
C9 C7 C040 C02U 0.0 . . . . ?
C9 C03U C02R C02U 0.0 . . . . ?
C03U C02R C02U C024 -179.1(7) . . . . ?
C03U C02R C02U C040 0.0 . . . . ?
C02R C02U C040 C7 0.0 . . . . ?
C040 C7 C9 C03U 0.0 . . . . ?
N2 C03O C036 C01V -110.9(19) . . . . ?
N2 C03O C036 C028 129.0(18) . . . . ?
N3 C03O C036 C01V -162.5(19) . . . . ?
N3 C03O C036 C028 77(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT230_mo_hxl_0711_0m_a    
;
PROBLEM: Hirshfeld Test Diff for    O03R     --N021     .       11.4 s.u.  
RESPONSE: This alert is due to the disorder structure of the 
solvent molecules CH2Cl2, which cannot be avoied even by spliting 
the NO2 groups. However, according to the NMR analyasis, the 
whole structure should be reasonable.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT234_mo_hxl_0711_0m_a    
;
PROBLEM:  Large Hirshfeld Difference O1       --N3       .       0.26 Ang. 
RESPONSE: This alert is caused by the disorder structure of the 
solvent molecules CH2Cl2, which cannot be avoied even by spliting 
the NO2 groups. However, according to the NMR analyasis, the 
whole structure should be reasonable.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT260_mo_hxl_0711_0m_a    
;
PROBLEM:   Large Average Ueq of Residue Including        Cl      0.346 Check  
RESPONSE: This alert is due to the disorder solvent molecules CH2Cl2
and the end NO2 group. Although the terminal NO2 group has been 
splited, this alert cannot be eliminated.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT340_mo_hxl_0711_0m_a    
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.01386 Ang. 
RESPONSE: This alert is due to the disorder solvent molecules CH2Cl2
and the end NO2 group. Although the terminal NO2 group has been 
splited, this alert cannot be eliminated.
;
# end Validation Reply Form
