# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2492232'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_3                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The only crystal showed sharp drop of diffraction intensity with angle.
;
_vrf_PLAT020_3                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.292 Report
RESPONSE: The only crystal showed sharp drop of diffraction intensity with angle.
;
_vrf_PLAT340_3                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01523 Ang.
RESPONSE: Poor diffraction at angles > 35 2Th resulted in low accuracy of atomic positions.
;
_vrf_PLAT601_3                   
;
PROBLEM: Unit-Cell Contains Solvent Accessible VOIDS .LE.        123 Ang**3
RESPONSE: The void was analyzed by PLATON, and no significant electron density was revealed.
;
# Added during the CSD deposition process: Thursday 20 November 2025 11:45 AM
# end Validation Reply Form

_audit_creation_date             2025-11-20
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H78 N8 O6 S'
_chemical_formula_sum            'C72 H78 N8 O6 S'
_chemical_formula_weight         1183.48
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.721(6)
_cell_length_b                   26.054(8)
_cell_length_c                   28.742(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13271(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3616
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      16.305
_cell_measurement_theta_min      2.265
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1043 before and 0.0558 after correction.
The Ratio of minimum to maximum transmission is 0.6004.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5040
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2921
_diffrn_reflns_av_unetI/netI     0.1829
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            293482
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.121
_diffrn_reflns_theta_max         25.121
_diffrn_reflns_theta_min         1.563
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                10211
_reflns_number_total             23537
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 3330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1627
_refine_ls_number_reflns         23537
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.2258
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      1.016
_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)+(0.0842P)²+2.9535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.2128
_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,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C04V-C02P = C04U-C02P
 1.54 with sigma of 0.02
 O00D-C04J
 1.38 with sigma of 0.01
 C4-C1 = C04S-C04J
 1.52 with sigma of 0.01
 C04Q-C04O = C6-C5 = C7-C04Q
 1.52 with sigma of 0.01
 C04S-C03U
 1.52 with sigma of 0.01
 O0-C6 = O1-C04O
 1.4 with sigma of 0.02
 C7-C5
 1.52 with sigma of 0.005
 C04Q-C04O
 1.52 with sigma of 0.01
 C5-O0
 2.55 with sigma of 0.02
 C04F-C045
 1.54 with sigma of 0.01
 O00D-C4
 1.38 with sigma of 0.01
 C1-C03U
 1.52 with sigma of 0.01
 O0-C00X
 1.38 with sigma of 0.003
 O1-C00X
 1.38 with sigma of 0.01
 C04R-C04K = C04K-C04B
 1.54 with sigma of 0.01
 C04N-C03V
 1.5 with sigma of 0.01
 O00C-C04B
 1.38 with sigma of 0.01
 C8-C2
 1.5 with sigma of 0.01
 C8-C04B
 1.54 with sigma of 0.01
 C04B-C2
 2.55 with sigma of 0.01
 C9-C04C = C3-C04C
 1.52 with sigma of 0.02
 C0B-C045 = C0A-C045
 1.54 with sigma of 0.02
 C0A-C04L
 2.4 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C04S, C04J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O0(0.25) H02Q(0.5) H02R(0.5) H02O(0.5) H02P(0.5) H03O(0.5)
 H03S(0.5) H03T(0.5) H03H(0.5) H03J(0.5) H03N(0.5) H9(0.5) HC(0.5) HD(0.5)
 HE(0.5) HF(0.5) HG(0.5) H04D(0.75) H04E(0.75) H04F(0.25) H04G(0.25) H04J(0.5)
 H04K(0.5) H04H(0.5) H04I(0.5) C04J(0.55) H04T(0.55) H04U(0.55) C04K(0.75)
 H04V(0.75) H04W(0.75) C0B(0.64) H0BA(0.64) H0BB(0.64) H0BC(0.64) C04O(0.75)
 H18(0.75) HW(0.75) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C04Q(0.75) H19(0.75)
 HX(0.75) C04R(0.75) H04Z(0.75) HY(0.75) HZ(0.75) C04S(0.55) H04(0.55)
 H22(0.55) C04U(0.5) H20(0.5) H23(0.5) C04V(0.5) H21(0.5) H24(0.5) C1(0.45)
 H1A(0.45) H1B(0.45) C4(0.45) H4A(0.45) H4B(0.45) C2(0.25) H2A(0.25) H2B(0.25)
 H2C(0.25) O1(0.75) C6(0.25) H6A(0.25) H6B(0.25) C5(0.25) H5A(0.25) H5B(0.25)
 H7AA(0.75) H7AB(0.75) H7AC(0.75) H7BD(0.25) H7BE(0.25) H7BF(0.25) C8(0.25)
 H8A(0.25) H8B(0.25) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C0A(0.36) H0AA(0.36)
 H0AB(0.36) H0AC(0.36)
 Fixed X: O0(0.641891) C5(0.615881)
 Fixed Y: O0(0.321331) C5(0.272229)
 Fixed Z: O0(0.519469) C5(0.446909)
5.a Riding coordinates:
 C042(HE,HF,HG)
5.b Secondary CH2 refined with riding coordinates:
 C015(H01D,H01E), C01T(H01G,H01J), C01V(H01B,H01C), C02D(H02B,H02C), C02P(H02Q,
 H02R), C02P(H02O,H02P), C02Q(H02D,H02E), C02U(H02F,H02G), C02Z(H02U,H02Y),
 C032(H03U,H03V), C03A(H03W,H03X), C03B(H03D,H03E), C03G(H03F,H03G), C03J(H1,H),
  C03V(H6,HA), C03Z(H8,HB), C04B(H04D,H04E), C04B(H04F,H04G), C04C(H04J,H04K),
 C04C(H04H,H04I), C04G(H04O,H04P), C04J(H04T,H04U), C04K(H04V,H04W), C04O(H18,
 HW), C04Q(H19,HX), C04S(H04,H22), C04U(H20,H23), C04V(H21,H24), C1(H1A,H1B),
 C4(H4A,H4B), C6(H6A,H6B), C5(H5A,H5B), C8(H8A,H8B)
5.c Aromatic/amide H refined with riding coordinates:
 N00G(H00G), N00L(H00L), C00U(H00U), C00V(H00V), C013(H013), C01A(H01A),
 C01D(H01F), C01H(H01H), C01I(H01I), C01O(H01O), C01S(H01S), C01W(H01W),
 C021(H021), C023(H023), C025(H025), C028(H028), C02A(H02A), C02C(H02H),
 C02H(H02L), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02N), C02M(H02M),
 C02S(H02S), C02T(H02T), C02V(H02V), C02W(H02W), C02X(H02X), C031(H031),
 C034(H034), C036(H036), C037(H037), C039(H039), C03C(H03Y), C03D(H03Z),
 C03F(H03), C03I(H03I), C03K(H03K), C03L(H03L), C03M(H03M), C03N(H2), C03O(H3),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H4), C03T(H5), C03W(H7), C040(H040),
 C041(H041), C043(H043), C047(H047), C04A(H13)
5.d Idealised Me refined as rotating group:
 C033(H03A,H03B,H03C), C03U(H03O,H03S,H03T), C03U(H03H,H03J,H03N), C042(H9,HC,
 HD), C044(H10,HH,HI), C046(H04A,H04B,H04C), C048(H11,HJ,HK), C049(H12,HL,HM),
 C04D(H14,HN,HO), C04E(H15,HP,HQ), C04F(H04L,H04M,H04N), C04H(H16,HR,HS),
 C04I(H04Q,H04R,H04S), C04L(H04X,H04Y,HT), C0B(H0BA,H0BB,H0BC), C04N(H17,HU,HV),
  C3(H3A,H3B,H3C), C04R(H04Z,HY,HZ), C2(H2A,H2B,H2C), C7(H7AA,H7AB,H7AC),
 C7(H7BD,H7BE,H7BF), C9(H9A,H9B,H9C), C0A(H0AA,H0AB,H0AC)
;
_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
S001 S 0.48669(14) 0.18095(10) 0.83055(9) 0.0566(7) Uani 1 1 d . . . . .
S002 S 0.59316(14) 0.42074(10) 0.74553(9) 0.0561(7) Uani 1 1 d . . . . .
O003 O 0.8373(3) -0.0562(2) 0.8131(2) 0.0622(18) Uani 1 1 d . . . . .
O004 O 0.4875(3) 0.3982(2) 0.5235(2) 0.0563(17) Uani 1 1 d . . . . .
O005 O 0.5123(3) 0.4207(2) 0.7451(2) 0.0579(17) Uani 1 1 d . . . . .
O006 O 0.4921(3) 0.2715(2) 0.5839(2) 0.0554(16) Uani 1 1 d . . . . .
O007 O 0.8521(3) 0.1606(2) 0.7749(2) 0.0600(18) Uani 1 1 d . . . . .
O008 O 0.4903(3) 0.1847(2) 0.7807(2) 0.0589(17) Uani 1 1 d . . . . .
O009 O 0.6329(3) 0.3973(2) 0.7830(2) 0.0588(17) Uani 1 1 d . . . . .
O00A O 0.4222(3) 0.1576(2) 0.8520(2) 0.0622(18) Uani 1 1 d . . . . .
O00B O 0.6204(3) 0.1933(3) 0.5698(2) 0.0579(17) Uani 1 1 d . . . . .
O00C O 0.8765(3) 0.0758(2) 0.8504(3) 0.0639(18) Uani 1 1 d D . . . .
O00D O 0.7872(4) 0.0345(2) 0.7510(2) 0.0647(18) Uani 1 1 d D . . . .
O0 O 0.641891 0.321331 0.519469 0.07(2) Uiso 0.25 1 d D . P A 2
N00F N 0.2903(5) 0.2609(3) 0.7299(3) 0.068(2) Uani 1 1 d . . . . .
N00G N 0.6208(4) 0.3912(3) 0.6987(3) 0.056(2) Uani 1 1 d . . . . .
H00G H 0.660358 0.370883 0.700643 0.067 Uiso 1 1 calc R U . . .
N00H N 0.7114(4) 0.2893(3) 0.7336(3) 0.053(2) Uani 1 1 d . . . . .
N00I N 0.5267(5) 0.0275(3) 0.6437(3) 0.064(2) Uani 1 1 d . . . . .
N00J N 0.5737(5) 0.0248(3) 0.8887(3) 0.057(2) Uani 1 1 d . . . . .
N00K N 0.5237(4) 0.3745(3) 0.9716(3) 0.064(2) Uani 1 1 d . . . . .
N00L N 0.5594(4) 0.1476(3) 0.8469(3) 0.055(2) Uani 1 1 d . . . . .
H00L H 0.552897 0.125163 0.869458 0.066 Uiso 1 1 calc R U . . .
N00M N 0.7848(4) 0.3369(3) 0.7751(3) 0.058(2) Uani 1 1 d . . . . .
N00N N 0.7978(5) 0.6225(3) 0.7800(3) 0.075(3) Uani 1 1 d . . . . .
N00O N 0.7644(5) 0.3272(3) 0.7318(3) 0.059(2) Uani 1 1 d . . . . .
N00P N 0.5146(5) 0.0751(3) 0.9348(3) 0.062(2) Uani 1 1 d . . . . .
C00Q C 0.5196(6) 0.3988(3) 0.5675(3) 0.052(2) Uani 1 1 d . . . . .
N00R N 0.2170(5) 0.2770(4) 0.7219(4) 0.085(3) Uani 1 1 d . . . . .
C00S C 0.6843(5) 0.2674(4) 0.6910(3) 0.050(2) Uani 1 1 d . . . . .
C00T C 0.3901(5) 0.3120(4) 0.6273(3) 0.052(2) Uani 1 1 d . . . . .
C00U C 0.6148(5) 0.2431(3) 0.6897(3) 0.050(2) Uani 1 1 d . . . . .
H00U H 0.583231 0.242528 0.716416 0.060 Uiso 1 1 calc R U . . .
C00V C 0.6176(6) -0.0151(4) 0.6954(4) 0.057(3) Uani 1 1 d . . . . .
H00V H 0.589905 -0.046258 0.692888 0.069 Uiso 1 1 calc R U . . .
C00W C 0.7793(5) 0.1574(3) 0.7934(4) 0.056(3) Uani 1 1 d . . . . .
C00X C 0.7106(3) 0.3365(4) 0.5382(3) 0.057(3) Uani 1 1 d D . . . .
C00Y C 0.5026(5) 0.3085(4) 0.9127(3) 0.053(2) Uani 1 1 d . . . . .
C00Z C 0.7230(6) 0.0326(4) 0.7238(3) 0.055(3) Uani 1 1 d . . . . .
C010 C 0.5089(5) 0.3229(4) 0.9615(4) 0.060(3) Uani 1 1 d . . . . .
C011 C 0.4955(5) 0.2560(4) 0.9004(3) 0.051(2) Uani 1 1 d . . . . .
C012 C 0.8476(5) 0.3850(4) 0.5647(3) 0.052(2) Uani 1 1 d . . . . .
C013 C 0.2968(6) 0.2418(4) 0.7733(4) 0.064(3) Uani 1 1 d . . . . .
H013 H 0.340570 0.227356 0.787128 0.077 Uiso 1 1 calc R U . . .
C014 C 0.7582(6) 0.3056(4) 0.8544(4) 0.058(3) Uani 1 1 d . . . . .
C015 C 0.3974(5) 0.3615(4) 0.6001(3) 0.052(3) Uani 1 1 d . . . . .
H01D H 0.360330 0.386812 0.611809 0.063 Uiso 1 1 calc R U . . .
H01E H 0.386492 0.354986 0.566865 0.063 Uiso 1 1 calc R U . . .
C016 C 0.6407(5) 0.2197(4) 0.6098(4) 0.052(3) Uani 1 1 d . . . . .
C017 C 0.8536(5) 0.0840(4) 0.8962(4) 0.058(3) Uani 1 1 d . . . . .
C018 C 0.5922(5) 0.2195(4) 0.6488(4) 0.051(2) Uani 1 1 d . . . . .
C019 C 0.6815(6) -0.0128(4) 0.7231(3) 0.054(3) Uani 1 1 d . . . . .
C01A C 0.4633(6) -0.0015(4) 0.6468(4) 0.057(3) Uani 1 1 d . . . . .
H01A H 0.455150 -0.030286 0.666410 0.068 Uiso 1 1 calc R U . . .
N01B N 0.5827(5) 0.0609(3) 0.9220(3) 0.064(2) Uani 1 1 d . . . . .
C01C C 0.4764(5) 0.3828(3) 0.6052(4) 0.051(3) Uani 1 1 d . . . . .
C01D C 0.7602(6) 0.4660(4) 0.7490(4) 0.063(3) Uani 1 1 d . . . . .
H01F H 0.751951 0.430301 0.744499 0.075 Uiso 1 1 calc R U . . .
C01E C 0.7118(6) 0.5536(4) 0.7570(3) 0.060(3) Uani 1 1 d . . . . .
N01F N 0.1803(5) 0.2686(4) 0.7607(4) 0.086(3) Uani 1 1 d . . . . .
N01G N 0.5167(6) 0.0647(4) 0.6114(4) 0.088(3) Uani 1 1 d . . . . .
C01H C 0.6272(5) 0.4117(3) 0.6161(4) 0.051(2) Uani 1 1 d . . . . .
H01H H 0.678269 0.421925 0.620223 0.061 Uiso 1 1 calc R U . . .
C01I C 0.4006(6) 0.2291(4) 0.6883(4) 0.058(3) Uani 1 1 d . . . . .
H01I H 0.404406 0.201870 0.710159 0.070 Uiso 1 1 calc R U . . .
C01J C 0.6973(6) 0.5006(4) 0.7496(3) 0.056(3) Uani 1 1 d . . . . .
C01K C 0.4424(5) 0.2716(4) 0.6201(3) 0.049(2) Uani 1 1 d . . . . .
C01L C 0.5955(5) 0.4119(3) 0.5727(4) 0.052(2) Uani 1 1 d . . . . .
C01M C 0.5946(6) 0.0275(4) 0.6718(3) 0.057(3) Uani 1 1 d . . . . .
C01N C 0.7702(6) 0.3075(4) 0.5573(3) 0.056(3) Uani 1 1 d . . . . .
C01O C 0.4989(5) 0.0159(4) 0.8801(3) 0.056(3) Uani 1 1 d . . . . .
H01O H 0.477636 -0.007626 0.858453 0.067 Uiso 1 1 calc R U . . .
C01P C 0.5844(5) 0.3965(3) 0.6543(3) 0.051(2) Uani 1 1 d . . . . .
C01Q C 0.6977(5) 0.0768(4) 0.7036(3) 0.057(3) Uani 1 1 d . . . . .
C01R C 0.2267(6) 0.2475(4) 0.7934(4) 0.066(3) Uani 1 1 d . . . . .
C01S C 0.7052(6) 0.0001(4) 0.8951(4) 0.057(3) Uani 1 1 d . . . . .
H01S H 0.704279 0.013019 0.926029 0.069 Uiso 1 1 calc R U . . .
C01T C 0.7590(5) 0.2515(4) 0.5690(3) 0.059(3) Uani 1 1 d . . . . .
H01G H 0.808610 0.235149 0.574714 0.071 Uiso 1 1 calc R U . . .
H01J H 0.734886 0.233754 0.542428 0.071 Uiso 1 1 calc R U . . .
C01U C 0.6392(6) 0.0006(4) 0.8682(4) 0.057(3) Uani 1 1 d . . . . .
C01V C 0.8512(6) -0.1094(4) 0.8190(4) 0.074(3) Uani 1 1 d . . . . .
H01B H 0.810786 -0.129555 0.803785 0.088 Uiso 1 1 calc R U . . .
H01C H 0.851567 -0.118051 0.852555 0.088 Uiso 1 1 calc R U . . .
C01W C 0.8366(5) 0.3329(4) 0.5705(3) 0.056(3) Uani 1 1 d . . . . .
H01W H 0.875962 0.313233 0.584150 0.067 Uiso 1 1 calc R U . . .
C01X C 0.7042(6) -0.0400(3) 0.8057(4) 0.054(3) Uani 1 1 d . . . . .
C01Y C 0.4141(6) 0.0190(4) 0.6161(4) 0.062(3) Uani 1 1 d . . . . .
N01Z N 0.4475(6) 0.0596(4) 0.5951(3) 0.092(3) Uani 1 1 d . . . . .
C020 C 0.3442(5) 0.2649(4) 0.6930(3) 0.058(3) Uani 1 1 d . . . . .
C021 C 0.8462(6) 0.5359(4) 0.7648(4) 0.070(3) Uani 1 1 d . . . . .
H021 H 0.896665 0.547042 0.769390 0.083 Uiso 1 1 calc R U . . .
C022 C 0.4517(5) 0.2323(4) 0.6525(4) 0.053(3) Uani 1 1 d . . . . .
C023 C 0.6471(5) 0.1405(4) 0.7814(4) 0.053(2) Uani 1 1 d . . . . .
H023 H 0.606434 0.130365 0.761938 0.063 Uiso 1 1 calc R U . . .
C024 C 0.7172(5) 0.3906(4) 0.5373(3) 0.052(2) Uani 1 1 d . . . . .
C025 C 0.3004(6) -0.0341(4) 0.6291(4) 0.066(3) Uani 1 1 d . . . . .
H025 H 0.330284 -0.056358 0.647678 0.079 Uiso 1 1 calc R U . . .
C026 C 0.7460(5) 0.3059(4) 0.8041(4) 0.053(3) Uani 1 1 d . . . . .
C027 C 0.3803(6) 0.0542(4) 0.9179(4) 0.058(3) Uani 1 1 d . . . . .
C028 C 0.7853(5) 0.4133(4) 0.5494(3) 0.055(3) Uani 1 1 d . . . . .
H028 H 0.789864 0.449570 0.547111 0.065 Uiso 1 1 calc R U . . .
C029 C 0.7713(6) -0.0192(4) 0.8770(4) 0.056(3) Uani 1 1 d . . . . .
C02A C 0.4948(5) 0.2829(4) 0.8192(4) 0.059(3) Uani 1 1 d . . . . .
H02A H 0.494357 0.274560 0.787013 0.070 Uiso 1 1 calc R U . . .
C02B C 0.3327(6) 0.0071(4) 0.6080(4) 0.062(3) Uani 1 1 d . . . . .
C02C C 0.3407(5) 0.3072(4) 0.6636(3) 0.053(3) Uani 1 1 d . . . . .
H02H H 0.303694 0.332977 0.668777 0.064 Uiso 1 1 calc R U . . .
C02D C 0.7042(5) -0.0565(4) 0.7552(4) 0.061(3) Uani 1 1 d . . . . .
H02B H 0.668686 -0.085438 0.751110 0.073 Uiso 1 1 calc R U . . .
H02C H 0.755295 -0.068634 0.746593 0.073 Uiso 1 1 calc R U . . .
C02E C 0.4954(5) 0.2441(4) 0.8513(4) 0.055(3) Uani 1 1 d . . . . .
C02F C 0.6203(5) 0.4851(4) 0.7435(3) 0.053(3) Uani 1 1 d . . . . .
C02G C 0.7096(5) 0.2458(4) 0.6121(4) 0.051(2) Uani 1 1 d . . . . .
C02H C 0.5091(5) 0.3809(3) 0.6491(4) 0.055(3) Uani 1 1 d . . . . .
H02L H 0.480942 0.369324 0.675197 0.065 Uiso 1 1 calc R U . . .
C02I C 0.4996(6) 0.3468(4) 0.8783(4) 0.063(3) Uani 1 1 d . . . . .
H02I H 0.500917 0.381929 0.887113 0.075 Uiso 1 1 calc R U . . .
C02J C 0.6940(5) 0.1638(3) 0.8571(4) 0.055(3) Uani 1 1 d . . . . .
H02J H 0.684456 0.170384 0.889087 0.065 Uiso 1 1 calc R U . . .
C02K C 0.4855(5) 0.2350(4) 0.9814(4) 0.060(3) Uani 1 1 d . . . . .
H02K H 0.476218 0.210511 1.005136 0.072 Uiso 1 1 calc R U . . .
C02L C 0.6985(5) 0.2755(4) 0.7783(4) 0.057(3) Uani 1 1 d . . . . .
H02N H 0.664094 0.250348 0.789324 0.068 Uiso 1 1 calc R U . . .
C02M C 0.8103(5) 0.1395(5) 0.9559(4) 0.067(3) Uani 1 1 d . . . . .
H02M H 0.797020 0.173048 0.965859 0.081 Uiso 1 1 calc R U . . .
C02N C 0.8050(6) 0.0999(5) 0.9871(4) 0.071(3) Uani 1 1 d . . . . .
C02O C 0.7657(5) 0.1656(3) 0.8404(4) 0.053(3) Uani 1 1 d . . . . .
C02P C 0.4606(6) 0.2697(4) 0.5376(3) 0.067(3) Uani 1 1 d D . . . .
H02Q H 0.494021 0.289163 0.516345 0.081 Uiso 0.5 1 calc R U P B 2
H02R H 0.410921 0.287024 0.537862 0.081 Uiso 0.5 1 calc R U P B 2
H02O H 0.498884 0.254334 0.516708 0.081 Uiso 0.5 1 calc R U P C 1
H02P H 0.452357 0.305433 0.527050 0.081 Uiso 0.5 1 calc R U P C 1
C02Q C 0.8431(5) -0.0126(4) 0.9052(4) 0.065(3) Uani 1 1 d . . . . .
H02D H 0.844654 -0.038106 0.930727 0.078 Uiso 1 1 calc R U . . .
H02E H 0.887790 -0.017968 0.885105 0.078 Uiso 1 1 calc R U . . .
C02R C 0.8439(5) 0.0410(4) 0.9249(4) 0.062(3) Uani 1 1 d . . . . .
C02S C 0.4966(5) 0.2850(4) 0.9938(3) 0.060(3) Uani 1 1 d . . . . .
H02S H 0.495833 0.293889 1.025880 0.072 Uiso 1 1 calc R U . . .
C02T C 0.7301(5) 0.2692(3) 0.6525(4) 0.050(2) Uani 1 1 d . . . . .
H02T H 0.776813 0.287083 0.654067 0.060 Uiso 1 1 calc R U . . .
C02U C 0.7340(5) 0.1282(4) 0.7134(3) 0.058(3) Uani 1 1 d . . . . .
H02F H 0.712539 0.154545 0.692462 0.070 Uiso 1 1 calc R U . . .
H02G H 0.788931 0.126009 0.707470 0.070 Uiso 1 1 calc R U . . .
C02V C 0.6307(5) 0.0749(4) 0.6770(3) 0.057(3) Uani 1 1 d . . . . .
H02V H 0.610707 0.105010 0.663055 0.069 Uiso 1 1 calc R U . . .
C02W C 0.5647(6) 0.5211(4) 0.7416(3) 0.059(3) Uani 1 1 d . . . . .
H02W H 0.513753 0.510248 0.738249 0.071 Uiso 1 1 calc R U . . .
C02X C 0.6528(6) 0.5896(4) 0.7524(4) 0.065(3) Uani 1 1 d . . . . .
H02X H 0.663203 0.625279 0.754822 0.077 Uiso 1 1 calc R U . . .
C02Y C 0.7887(6) 0.5708(4) 0.7681(3) 0.063(3) Uani 1 1 d . . . . .
C02Z C 0.4590(6) 0.4478(4) 0.5099(3) 0.066(3) Uani 1 1 d . . . . .
H02U H 0.499297 0.473990 0.512397 0.079 Uiso 1 1 calc R U . . .
H02Y H 0.416690 0.458064 0.530360 0.079 Uiso 1 1 calc R U . . .
C030 C 0.7694(6) -0.0390(4) 0.8329(4) 0.058(3) Uani 1 1 d . . . . .
C031 C 0.8400(7) 0.3190(4) 0.9208(5) 0.079(3) Uani 1 1 d . . . . .
H031 H 0.886788 0.330290 0.933232 0.094 Uiso 1 1 calc R U . . .
C032 C 0.5152(5) 0.1937(4) 0.6466(3) 0.056(3) Uani 1 1 d . . . . .
H03U H 0.509625 0.176091 0.616335 0.067 Uiso 1 1 calc R U . . .
H03V H 0.511721 0.167531 0.671494 0.067 Uiso 1 1 calc R U . . .
C033 C 0.5992(6) 0.3936(4) 0.9575(4) 0.072(3) Uani 1 1 d . . . . .
H03A H 0.637005 0.381713 0.979957 0.108 Uiso 1 1 calc R U . . .
H03B H 0.598780 0.431157 0.956806 0.108 Uiso 1 1 calc R U . . .
H03C H 0.611621 0.380347 0.926538 0.108 Uiso 1 1 calc R U . . .
C034 C 0.2482(6) 0.2062(4) 0.8699(4) 0.070(3) Uani 1 1 d . . . . .
H034 H 0.294886 0.192956 0.858862 0.083 Uiso 1 1 calc R U . . .
C035 C 0.6342(5) 0.1522(3) 0.8269(4) 0.054(3) Uani 1 1 d . . . . .
C036 C 0.8223(6) 0.0507(5) 0.9698(5) 0.072(3) Uani 1 1 d . . . . .
H036 H 0.818653 0.022451 0.990569 0.086 Uiso 1 1 calc R U . . .
C037 C 0.6392(6) -0.0201(4) 0.8246(4) 0.055(3) Uani 1 1 d . . . . .
H037 H 0.593712 -0.020873 0.807122 0.066 Uiso 1 1 calc R U . . .
C038 C 0.4614(6) 0.0486(4) 0.9098(4) 0.060(3) Uani 1 1 d . . . . .
C039 C 0.2140(7) 0.0289(5) 0.5750(4) 0.085(4) Uani 1 1 d . . . . .
H039 H 0.184535 0.051084 0.556088 0.102 Uiso 1 1 calc R U . . .
C03A C 0.4322(7) 0.4436(5) 0.4600(4) 0.080(3) Uani 1 1 d . . . . .
H03W H 0.416318 0.477959 0.449075 0.096 Uiso 1 1 calc R U . . .
H03X H 0.474941 0.432314 0.440291 0.096 Uiso 1 1 calc R U . . .
C03B C 0.8310(5) 0.1751(4) 0.8744(3) 0.058(3) Uani 1 1 d . . . . .
H03D H 0.879207 0.176468 0.856998 0.070 Uiso 1 1 calc R U . . .
H03E H 0.823774 0.208451 0.890209 0.070 Uiso 1 1 calc R U . . .
C03C C 0.1359(6) 0.2556(5) 0.8581(4) 0.084(4) Uani 1 1 d . . . . .
H03Y H 0.104818 0.276367 0.838825 0.101 Uiso 1 1 calc R U . . .
C03D C 0.7022(6) 0.2882(4) 0.8857(4) 0.062(3) Uani 1 1 d . . . . .
H03Z H 0.654101 0.278463 0.874115 0.074 Uiso 1 1 calc R U . . .
C03E C 0.2031(6) 0.2359(4) 0.8408(4) 0.065(3) Uani 1 1 d . . . . .
C03F C 0.2248(6) 0.1958(4) 0.9155(4) 0.072(3) Uani 1 1 d . . . . .
H03 H 0.255214 0.174976 0.935090 0.086 Uiso 1 1 calc R U . . .
C03G C 0.8685(5) 0.2088(4) 0.7535(4) 0.066(3) Uani 1 1 d . . . . .
H03F H 0.866839 0.236518 0.777059 0.079 Uiso 1 1 calc R U . . .
H03G H 0.830574 0.216420 0.729205 0.079 Uiso 1 1 calc R U . . .
C03H C 0.9198(5) 0.4126(4) 0.5781(4) 0.066(3) Uani 1 1 d . . . . .
C03I C 0.3552(7) 0.0654(4) 0.9624(4) 0.070(3) Uani 1 1 d . . . . .
H03I H 0.390577 0.070761 0.986725 0.084 Uiso 1 1 calc R U . . .
C03J C 0.6570(6) 0.1436(4) 0.5653(4) 0.065(3) Uani 1 1 d . . . . .
H1 H 0.640238 0.120607 0.590701 0.078 Uiso 1 1 calc R U . . .
H H 0.712422 0.147779 0.567702 0.078 Uiso 1 1 calc R U . . .
C03K C 0.4871(5) 0.2186(4) 0.9358(4) 0.064(3) Uani 1 1 d . . . . .
H03K H 0.482639 0.183225 0.928285 0.077 Uiso 1 1 calc R U . . .
C03L C 0.2282(7) 0.0613(4) 0.9362(6) 0.084(4) Uani 1 1 d . . . . .
H03L H 0.175707 0.063774 0.942501 0.101 Uiso 1 1 calc R U . . .
C03M C 0.2903(7) 0.0382(4) 0.5803(4) 0.076(3) Uani 1 1 d . . . . .
H03M H 0.313192 0.066308 0.564605 0.092 Uiso 1 1 calc R U . . .
C03N C 0.8321(5) 0.4842(4) 0.7547(4) 0.066(3) Uani 1 1 d . . . . .
H2 H 0.873438 0.461183 0.751872 0.079 Uiso 1 1 calc R U . . .
C03O C 0.1141(7) 0.2451(5) 0.9035(4) 0.087(4) Uani 1 1 d . . . . .
H3 H 0.067962 0.258610 0.914975 0.104 Uiso 1 1 calc R U . . .
C03P C 0.3295(6) 0.0468(4) 0.8818(4) 0.069(3) Uani 1 1 d . . . . .
H03P H 0.346913 0.039672 0.851258 0.083 Uiso 1 1 calc R U . . .
C03Q C 0.4949(5) 0.3340(4) 0.8324(4) 0.061(3) Uani 1 1 d . . . . .
H03Q H 0.491720 0.360212 0.809505 0.074 Uiso 1 1 calc R U . . .
C03R C 0.1806(7) -0.0120(5) 0.5965(4) 0.085(4) Uani 1 1 d . . . . .
H03R H 0.128106 -0.018231 0.592767 0.102 Uiso 1 1 calc R U . . .
C03S C 0.1582(6) 0.2156(5) 0.9319(4) 0.074(3) Uani 1 1 d . . . . .
H4 H 0.142753 0.208778 0.962980 0.089 Uiso 1 1 calc R U . . .
C03T C 0.8265(7) 0.3214(4) 0.8728(4) 0.075(3) Uani 1 1 d . . . . .
H5 H 0.864762 0.333980 0.852614 0.090 Uiso 1 1 calc R U . . .
C03U C 0.9542(6) 0.0197(5) 0.6692(4) 0.095(4) Uani 1 1 d D . . . .
H03O H 0.988538 0.043493 0.653430 0.143 Uiso 0.5 1 calc R U P D 2
H03S H 0.932378 -0.003983 0.646420 0.143 Uiso 0.5 1 calc R U P D 2
H03T H 0.982246 0.000146 0.692688 0.143 Uiso 0.5 1 calc R U P D 2
H03H H 0.959199 0.003130 0.638774 0.143 Uiso 0.5 1 calc R U P E 1
H03J H 0.987264 0.002487 0.691692 0.143 Uiso 0.5 1 calc R U P E 1
H03N H 0.968692 0.055890 0.666678 0.143 Uiso 0.5 1 calc R U P E 1
C03V C 0.6370(7) 0.1205(4) 0.5190(4) 0.087(4) Uani 1 1 d D . . . .
H6 H 0.581798 0.123271 0.514314 0.105 Uiso 1 1 calc R U . . .
HA H 0.650225 0.083615 0.519306 0.105 Uiso 1 1 calc R U . . .
C03W C 0.5804(6) 0.5731(4) 0.7444(3) 0.058(3) Uani 1 1 d . . . . .
H7 H 0.540964 0.597463 0.740779 0.069 Uiso 1 1 calc R U . . .
C03X C 0.7203(6) 0.1433(3) 0.7635(3) 0.052(2) Uani 1 1 d . . . . .
C03Y C 0.8344(5) 0.1328(4) 0.9100(4) 0.057(3) Uani 1 1 d . . . . .
C03Z C 0.6454(5) 0.4214(4) 0.5308(3) 0.057(3) Uani 1 1 d . . . . .
H8 H 0.657469 0.458405 0.528211 0.069 Uiso 1 1 calc R U . . .
HB H 0.619275 0.410551 0.501975 0.069 Uiso 1 1 calc R U . . .
C040 C 0.2521(7) 0.0500(4) 0.8911(5) 0.084(4) Uani 1 1 d . . . . .
H040 H 0.216284 0.044456 0.867045 0.101 Uiso 1 1 calc R U . . .
C041 C 0.2239(7) -0.0438(5) 0.6237(4) 0.078(3) Uani 1 1 d . . . . .
H041 H 0.201479 -0.072434 0.638824 0.093 Uiso 1 1 calc R U . . .
C042 C 0.3873(6) 0.1862(5) 0.5445(4) 0.082(3) Uani 1 1 d . . . . .
H9 H 0.343589 0.169783 0.529803 0.123 Uiso 0.5 1 calc R U P F 1
HC H 0.383191 0.183101 0.578364 0.123 Uiso 0.5 1 calc R U P F 1
HD H 0.433643 0.169247 0.533926 0.123 Uiso 0.5 1 calc R U P F 1
HE H 0.340742 0.206426 0.544277 0.123 Uiso 0.5 1 d R U P G 2
HF H 0.402862 0.179796 0.576677 0.123 Uiso 0.5 1 d R U P G 2
HG H 0.378542 0.153376 0.528717 0.123 Uiso 0.5 1 d R U P G 2
C043 C 0.7851(9) 0.3002(4) 0.9495(4) 0.083(4) Uani 1 1 d . . . . .
H043 H 0.794643 0.297442 0.981915 0.100 Uiso 1 1 calc R U . . .
C044 C 0.9417(6) 0.4523(4) 0.5406(4) 0.085(4) Uani 1 1 d . . . . .
H10 H 0.901446 0.477897 0.537624 0.128 Uiso 1 1 calc R U . . .
HH H 0.948889 0.434883 0.510713 0.128 Uiso 1 1 calc R U . . .
HI H 0.988730 0.469418 0.549658 0.128 Uiso 1 1 calc R U . . .
C045 C 0.7788(6) 0.1079(5) 1.0379(4) 0.088(4) Uani 1 1 d D . . . .
C046 C 0.5090(6) 0.3901(4) 1.0198(3) 0.071(3) Uani 1 1 d . . . . .
H04A H 0.459862 0.376693 1.029650 0.106 Uiso 1 1 calc R U . . .
H04B H 0.508756 0.427610 1.021831 0.106 Uiso 1 1 calc R U . . .
H04C H 0.548585 0.376264 1.040021 0.106 Uiso 1 1 calc R U . . .
C047 C 0.2789(8) 0.0690(4) 0.9715(5) 0.084(4) Uani 1 1 d . . . . .
H047 H 0.261721 0.076617 1.002003 0.101 Uiso 1 1 calc R U . . .
C048 C 0.7667(7) 0.6352(5) 0.8263(4) 0.087(4) Uani 1 1 d . . . . .
H11 H 0.715583 0.621155 0.829095 0.130 Uiso 1 1 calc R U . . .
HJ H 0.764972 0.672567 0.830072 0.130 Uiso 1 1 calc R U . . .
HK H 0.798906 0.620319 0.850548 0.130 Uiso 1 1 calc R U . . .
C049 C 0.9065(6) 0.4400(5) 0.6251(4) 0.089(4) Uani 1 1 d . . . . .
H12 H 0.953156 0.456919 0.635007 0.133 Uiso 1 1 calc R U . . .
HL H 0.891370 0.414698 0.648578 0.133 Uiso 1 1 calc R U . . .
HM H 0.866485 0.465641 0.621518 0.133 Uiso 1 1 calc R U . . .
C04A C 0.7162(7) 0.2853(4) 0.9322(4) 0.071(3) Uani 1 1 d . . . . .
H13 H 0.678275 0.272875 0.952711 0.085 Uiso 1 1 calc R U . . .
C04B C 0.9531(5) 0.0619(5) 0.8452(4) 0.089(4) Uani 1 1 d D . . . .
H04D H 0.960944 0.045009 0.814704 0.107 Uiso 0.75 1 calc R U P H 1
H04E H 0.967770 0.037424 0.869971 0.107 Uiso 0.75 1 calc R U P H 1
H04F H 0.951463 0.027475 0.830581 0.107 Uiso 0.25 1 calc R U P I 2
H04G H 0.970999 0.056100 0.877405 0.107 Uiso 0.25 1 calc R U P I 2
C04C C 0.9452(6) 0.2057(4) 0.7325(5) 0.087(4) Uani 1 1 d D . . . .
H04J H 0.943958 0.183017 0.704874 0.104 Uiso 0.5 1 calc R U P J 2
H04K H 0.981005 0.190882 0.755290 0.104 Uiso 0.5 1 calc R U P J 2
H04H H 0.951246 0.171890 0.717203 0.104 Uiso 0.5 1 calc R U P K 1
H04I H 0.983468 0.208174 0.757496 0.104 Uiso 0.5 1 calc R U P K 1
C04D C 0.8747(7) 0.6426(5) 0.7771(4) 0.096(4) Uani 1 1 d . . . . .
H14 H 0.905759 0.627063 0.801529 0.144 Uiso 1 1 calc R U . . .
HN H 0.873709 0.679975 0.781298 0.144 Uiso 1 1 calc R U . . .
HO H 0.896095 0.634436 0.746575 0.144 Uiso 1 1 calc R U . . .
C04E C 0.9854(5) 0.3751(4) 0.5851(4) 0.077(3) Uani 1 1 d . . . . .
H15 H 0.991534 0.354022 0.557161 0.116 Uiso 1 1 calc R U . . .
HP H 0.974776 0.352941 0.611863 0.116 Uiso 1 1 calc R U . . .
HQ H 1.031914 0.394479 0.590856 0.116 Uiso 1 1 calc R U . . .
C04F C 0.8331(8) 0.0784(6) 1.0709(4) 0.120(5) Uani 1 1 d D . . . .
H04L H 0.823043 0.041471 1.068773 0.180 Uiso 1 1 calc R U . . .
H04M H 0.825133 0.089870 1.103034 0.180 Uiso 1 1 calc R U . . .
H04N H 0.885460 0.085193 1.061819 0.180 Uiso 1 1 calc R U . . .
C04G C 0.9263(6) -0.1221(5) 0.7976(5) 0.088(4) Uani 1 1 d . . . . .
H04O H 0.939130 -0.158109 0.805405 0.106 Uiso 1 1 calc R U . . .
H04P H 0.965274 -0.099821 0.811714 0.106 Uiso 1 1 calc R U . . .
C04H C 0.3680(8) 0.4069(6) 0.4539(5) 0.121(5) Uani 1 1 d . . . . .
H16 H 0.351867 0.406927 0.421263 0.181 Uiso 1 1 calc R U . . .
HR H 0.325780 0.417374 0.473719 0.181 Uiso 1 1 calc R U . . .
HS H 0.384343 0.372247 0.462626 0.181 Uiso 1 1 calc R U . . .
C04I C 0.9289(7) -0.1158(5) 0.7453(5) 0.104(4) Uani 1 1 d . . . . .
H04Q H 0.894938 -0.140745 0.730729 0.156 Uiso 1 1 calc R U . . .
H04R H 0.980541 -0.121580 0.734280 0.156 Uiso 1 1 calc R U . . .
H04S H 0.912951 -0.080958 0.737032 0.156 Uiso 1 1 calc R U . . .
C04J C 0.8513(11) 0.0165(10) 0.7268(9) 0.084(8) Uani 0.55 1 d D . P L 2
H04T H 0.835719 -0.015029 0.710100 0.101 Uiso 0.55 1 calc R U P L 2
H04U H 0.888644 0.005805 0.750524 0.101 Uiso 0.55 1 calc R U P L 2
C04K C 1.0034(7) 0.1123(6) 0.8485(5) 0.079(5) Uani 0.75 1 d D . P M 1
H04V H 0.992912 0.134376 0.821254 0.095 Uiso 0.75 1 calc R U P M 1
H04W H 0.989197 0.131627 0.876841 0.095 Uiso 0.75 1 calc R U P M 1
C04L C 0.7829(8) 0.1641(6) 1.0527(5) 0.114(5) Uani 1 1 d D . . . .
H04X H 0.832438 0.178151 1.044372 0.171 Uiso 1 1 calc R U . . .
H04Y H 0.775676 0.166680 1.086409 0.171 Uiso 1 1 calc R U . . .
HT H 0.743349 0.183639 1.036745 0.171 Uiso 1 1 calc R U . . .
C0B C 0.7038(9) 0.0789(11) 1.0445(7) 0.084(7) Uani 0.64 1 d D . P N 1
H0BA H 0.664024 0.095967 1.026537 0.126 Uiso 0.64 1 calc R U P N 1
H0BB H 0.690107 0.078743 1.077505 0.126 Uiso 0.64 1 calc R U P N 1
H0BC H 0.709533 0.043475 1.033520 0.126 Uiso 0.64 1 calc R U P N 1
C04N C 0.6779(8) 0.1468(5) 0.4776(4) 0.119(5) Uani 1 1 d D . . . .
H17 H 0.662479 0.130449 0.448463 0.178 Uiso 1 1 calc R U . . .
HU H 0.732580 0.143361 0.481555 0.178 Uiso 1 1 calc R U . . .
HV H 0.664407 0.183303 0.476807 0.178 Uiso 1 1 calc R U . . .
C04O C 0.6476(10) 0.2883(7) 0.4838(6) 0.094(6) Uani 0.75 1 d D . P A 1
H18 H 0.624660 0.253790 0.486825 0.113 Uiso 0.75 1 calc R U P A 1
HW H 0.701187 0.283061 0.475174 0.113 Uiso 0.75 1 calc R U P A 1
C3 C 0.9713(16) 0.2591(8) 0.7184(9) 0.072(9) Uiso 0.5 1 d D . P O 2
H3A H 0.936446 0.273193 0.695203 0.108 Uiso 0.5 1 calc R U P O 2
H3B H 1.022083 0.256984 0.705022 0.108 Uiso 0.5 1 calc R U P O 2
H3C H 0.972166 0.281416 0.745795 0.108 Uiso 0.5 1 calc R U P O 2
C04Q C 0.6096(15) 0.3149(8) 0.4437(5) 0.161(11) Uani 0.75 1 d D . P A 1
H19 H 0.639384 0.345966 0.436319 0.193 Uiso 0.75 1 calc R U P A 1
HX H 0.559493 0.326634 0.454602 0.193 Uiso 0.75 1 calc R U P A 1
C04R C 1.0868(7) 0.1002(7) 0.8501(6) 0.091(5) Uani 0.75 1 d D . P M 1
H04Z H 1.101528 0.082234 0.821583 0.137 Uiso 0.75 1 calc R U P M 1
HY H 1.097438 0.078278 0.877089 0.137 Uiso 0.75 1 calc R U P M 1
HZ H 1.115564 0.132171 0.852826 0.137 Uiso 0.75 1 calc R U P M 1
C04S C 0.8921(14) 0.0495(8) 0.6925(8) 0.102(8) Uani 0.55 1 d D . P L 2
H04 H 0.913765 0.079658 0.708663 0.123 Uiso 0.55 1 calc R U P L 2
H22 H 0.856180 0.062090 0.668715 0.123 Uiso 0.55 1 calc R U P L 2
C04U C 0.4509(13) 0.2167(8) 0.5189(7) 0.068(6) Uani 0.5 1 d D . P P 2
H20 H 0.499083 0.197846 0.522035 0.081 Uiso 0.5 1 calc R U P P 2
H23 H 0.438522 0.218766 0.485361 0.081 Uiso 0.5 1 calc R U P P 2
C04V C 0.3896(13) 0.2413(9) 0.5313(7) 0.072(6) Uani 0.5 1 d D . P P 1
H21 H 0.375260 0.243895 0.498132 0.087 Uiso 0.5 1 calc R U P P 1
H24 H 0.350095 0.259261 0.549461 0.087 Uiso 0.5 1 calc R U P P 1
C1 C 0.8704(9) 0.0158(10) 0.6861(7) 0.057(7) Uiso 0.45 1 d D . P L 1
H1A H 0.837456 0.034463 0.664015 0.069 Uiso 0.45 1 calc R U P L 1
H1B H 0.854737 -0.020644 0.686268 0.069 Uiso 0.45 1 calc R U P L 1
C4 C 0.8605(10) 0.0381(13) 0.7343(9) 0.063(11) Uiso 0.45 1 d D . P L 1
H4A H 0.894719 0.019954 0.756051 0.075 Uiso 0.45 1 calc R U P L 1
H4B H 0.875611 0.074675 0.733802 0.075 Uiso 0.45 1 calc R U P L 1
C2 C 1.046(2) 0.1348(13) 0.8489(14) 0.061(13) Uiso 0.25 1 d D . P M 2
H2A H 1.081921 0.154382 0.830323 0.091 Uiso 0.25 1 calc R U P M 2
H2B H 1.069799 0.123038 0.877620 0.091 Uiso 0.25 1 calc R U P M 2
H2C H 1.002352 0.156641 0.856573 0.091 Uiso 0.25 1 calc R U P M 2
O1 O 0.6464(5) 0.3111(5) 0.5278(5) 0.062(5) Uani 0.75 1 d D . P A 1
C6 C 0.641(4) 0.3203(13) 0.4710(10) 0.11(3) Uiso 0.25 1 d D . P A 2
H6A H 0.693137 0.328060 0.460179 0.131 Uiso 0.25 1 calc R U P A 2
H6B H 0.608576 0.348733 0.460207 0.131 Uiso 0.25 1 calc R U P A 2
C5 C 0.615881 0.272229 0.446909 0.23(5) Uiso 0.25 1 d D . P A 2
H5A H 0.656395 0.246094 0.448000 0.273 Uiso 0.25 1 calc R U P A 2
H5B H 0.570785 0.258091 0.462691 0.273 Uiso 0.25 1 calc R U P A 2
C7 C 0.5975(11) 0.2850(7) 0.3977(3) 0.188(9) Uani 1 1 d D . . . .
H7AA H 0.630744 0.254913 0.397091 0.282 Uiso 0.75 1 calc R U P A 1
H7AB H 0.609339 0.307333 0.371243 0.282 Uiso 0.75 1 calc R U P A 1
H7AC H 0.544834 0.273769 0.395589 0.282 Uiso 0.75 1 calc R U P A 1
H7BD H 0.643185 0.282099 0.378624 0.282 Uiso 0.25 1 calc R U P A 2
H7BE H 0.578081 0.320137 0.395946 0.282 Uiso 0.25 1 calc R U P A 2
H7BF H 0.559199 0.261068 0.386060 0.282 Uiso 0.25 1 calc R U P A 2
C8 C 1.019(2) 0.0888(14) 0.8212(12) 0.081(15) Uiso 0.25 1 d D . P M 2
H8A H 1.061032 0.064327 0.817421 0.098 Uiso 0.25 1 calc R U P M 2
H8B H 1.002785 0.100193 0.789891 0.098 Uiso 0.25 1 calc R U P M 2
C9 C 0.9595(15) 0.2490(8) 0.6961(8) 0.081(8) Uani 0.5 1 d D . P O 1
H9A H 0.933140 0.240663 0.667126 0.122 Uiso 0.5 1 calc R U P O 1
H9B H 1.013799 0.251754 0.690059 0.122 Uiso 0.5 1 calc R U P O 1
H9C H 0.940695 0.281659 0.708326 0.122 Uiso 0.5 1 calc R U P O 1
C0A C 0.6911(18) 0.1020(19) 1.033(3) 0.18(4) Uiso 0.36 1 d D . P N 2
H0AA H 0.668899 0.135397 1.024999 0.267 Uiso 0.36 1 calc R U P N 2
H0AB H 0.669707 0.089463 1.061961 0.267 Uiso 0.36 1 calc R U P N 2
H0AC H 0.680042 0.077499 1.007721 0.267 Uiso 0.36 1 calc R U P N 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
S001 O008 1.438(6) . ?
S001 O00A 1.435(6) . ?
S001 N00L 1.623(8) . ?
S001 C02E 1.758(10) . ?
S002 O005 1.433(6) . ?
S002 O009 1.425(6) . ?
S002 N00G 1.626(8) . ?
S002 C02F 1.746(10) . ?
O003 C01V 1.418(12) . ?
O003 C030 1.404(11) . ?
O004 C00Q 1.388(10) . ?
O004 C02Z 1.442(11) . ?
O006 C01K 1.363(10) . ?
O006 C02P 1.444(11) . ?
O007 C00W 1.398(11) . ?
O007 C03G 1.428(10) . ?
O00B C016 1.386(11) . ?
O00B C03J 1.454(11) . ?
O00C C017 1.394(11) . ?
O00C C04B 1.414(9) . ?
O00D C00Z 1.382(11) . ?
O00D C04J 1.412(13) . ?
O00D C4 1.388(13) . ?
O0 C00X 1.389(4) . ?
O0 C6 1.39(3) . ?
N00F N00R 1.385(11) . ?
N00F C013 1.347(12) . ?
N00F C020 1.430(12) . ?
N00G H00G 0.8800 . ?
N00G C01P 1.437(11) . ?
N00H N00O 1.363(10) . ?
N00H C00S 1.433(12) . ?
N00H C02L 1.353(12) . ?
N00I C01A 1.358(12) . ?
N00I N01G 1.353(11) . ?
N00I C01M 1.449(12) . ?
N00J N01B 1.352(10) . ?
N00J C01O 1.370(11) . ?
N00J C01U 1.446(12) . ?
N00K C010 1.400(12) . ?
N00K C033 1.483(12) . ?
N00K C046 1.466(12) . ?
N00L H00L 0.8800 . ?
N00L C035 1.450(11) . ?
N00M N00O 1.321(10) . ?
N00M C026 1.349(12) . ?
N00N C02Y 1.398(13) . ?
N00N C048 1.478(13) . ?
N00N C04D 1.463(13) . ?
N00P N01B 1.315(10) . ?
N00P C038 1.373(12) . ?
C00Q C01C 1.389(12) . ?
C00Q C01L 1.396(12) . ?
N00R N01F 1.312(11) . ?
C00S C00U 1.386(12) . ?
C00S C02T 1.373(12) . ?
C00T C015 1.512(13) . ?
C00T C01K 1.417(13) . ?
C00T C02C 1.369(12) . ?
C00U H00U 0.9500 . ?
C00U C018 1.385(12) . ?
C00V H00V 0.9500 . ?
C00V C019 1.387(13) . ?
C00V C01M 1.363(13) . ?
C00W C02O 1.388(13) . ?
C00W C03X 1.401(13) . ?
C00X C01N 1.409(12) . ?
C00X C024 1.413(13) . ?
C00X O1 1.351(8) . ?
C00Y C010 1.457(13) . ?
C00Y C011 1.419(13) . ?
C00Y C02I 1.405(13) . ?
C00Z C019 1.393(13) . ?
C00Z C01Q 1.366(13) . ?
C010 C02S 1.372(13) . ?
C011 C02E 1.445(12) . ?
C011 C03K 1.416(13) . ?
C012 C01W 1.381(12) . ?
C012 C028 1.400(12) . ?
C012 C03H 1.516(13) . ?
C013 H013 0.9500 . ?
C013 C01R 1.377(13) . ?
C014 C026 1.462(14) . ?
C014 C03D 1.413(14) . ?
C014 C03T 1.384(14) . ?
C015 H01D 0.9900 . ?
C015 H01E 0.9900 . ?
C015 C01C 1.513(12) . ?
C016 C018 1.414(13) . ?
C016 C02G 1.399(12) . ?
C017 C02R 1.403(14) . ?
C017 C03Y 1.373(14) . ?
C018 C032 1.523(13) . ?
C019 C02D 1.519(13) . ?
C01A H01A 0.9500 . ?
C01A C01Y 1.349(13) . ?
C01C C02H 1.391(12) . ?
C01D H01F 0.9500 . ?
C01D C01J 1.433(13) . ?
C01D C03N 1.370(13) . ?
C01E C01J 1.422(13) . ?
C01E C02X 1.410(13) . ?
C01E C02Y 1.470(14) . ?
N01F C01R 1.364(12) . ?
N01G N01Z 1.318(11) . ?
C01H H01H 0.9500 . ?
C01H C01L 1.370(12) . ?
C01H C01P 1.391(12) . ?
C01I H01I 0.9500 . ?
C01I C020 1.374(13) . ?
C01I C022 1.374(13) . ?
C01J C02F 1.433(13) . ?
C01K C022 1.394(13) . ?
C01L C03Z 1.514(12) . ?
C01M C02V 1.400(13) . ?
C01N C01T 1.512(13) . ?
C01N C01W 1.401(13) . ?
C01O H01O 0.9500 . ?
C01O C038 1.378(13) . ?
C01P C02H 1.402(13) . ?
C01Q C02U 1.511(13) . ?
C01Q C02V 1.411(13) . ?
C01R C03E 1.457(14) . ?
C01S H01S 0.9500 . ?
C01S C01U 1.404(13) . ?
C01S C029 1.376(13) . ?
C01T H01G 0.9900 . ?
C01T H01J 0.9900 . ?
C01T C02G 1.524(13) . ?
C01U C037 1.364(13) . ?
C01V H01B 0.9900 . ?
C01V H01C 0.9900 . ?
C01V C04G 1.504(14) . ?
C01W H01W 0.9500 . ?
C01X C02D 1.513(13) . ?
C01X C030 1.396(13) . ?
C01X C037 1.376(13) . ?
C01Y N01Z 1.354(12) . ?
C01Y C02B 1.493(14) . ?
C020 C02C 1.390(13) . ?
C021 H021 0.9500 . ?
C021 C02Y 1.368(14) . ?
C021 C03N 1.401(14) . ?
C022 C032 1.518(13) . ?
C023 H023 0.9500 . ?
C023 C035 1.363(13) . ?
C023 C03X 1.399(12) . ?
C024 C028 1.390(13) . ?
C024 C03Z 1.515(13) . ?
C025 H025 0.9500 . ?
C025 C02B 1.359(13) . ?
C025 C041 1.387(14) . ?
C026 C02L 1.374(13) . ?
C027 C038 1.461(13) . ?
C027 C03I 1.387(14) . ?
C027 C03P 1.386(14) . ?
C028 H028 0.9500 . ?
C029 C02Q 1.517(13) . ?
C029 C030 1.370(13) . ?
C02A H02A 0.9500 . ?
C02A C02E 1.369(12) . ?
C02A C03Q 1.385(13) . ?
C02B C03M 1.364(14) . ?
C02C H02H 0.9500 . ?
C02D H02B 0.9900 . ?
C02D H02C 0.9900 . ?
C02F C02W 1.361(12) . ?
C02G C02T 1.360(12) . ?
C02H H02L 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C03Q 1.362(13) . ?
C02J H02J 0.9500 . ?
C02J C02O 1.359(13) . ?
C02J C035 1.403(13) . ?
C02K H02K 0.9500 . ?
C02K C02S 1.365(13) . ?
C02K C03K 1.379(13) . ?
C02L H02N 0.9500 . ?
C02M H02M 0.9500 . ?
C02M C02N 1.370(14) . ?
C02M C03Y 1.397(14) . ?
C02N C036 1.410(15) . ?
C02N C045 1.547(16) . ?
C02O C03B 1.533(13) . ?
C02P H02Q 0.9900 . ?
C02P H02R 0.9900 . ?
C02P H02O 0.9900 . ?
C02P H02P 0.9900 . ?
C02P C04U 1.492(19) . ?
C02P C04V 1.471(19) . ?
C02Q H02D 0.9900 . ?
C02Q H02E 0.9900 . ?
C02Q C02R 1.508(14) . ?
C02R C036 1.369(15) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02U H02F 0.9900 . ?
C02U H02G 0.9900 . ?
C02U C03X 1.513(13) . ?
C02V H02V 0.9500 . ?
C02W H02W 0.9500 . ?
C02W C03W 1.387(13) . ?
C02X H02X 0.9500 . ?
C02X C03W 1.372(13) . ?
C02Z H02U 0.9900 . ?
C02Z H02Y 0.9900 . ?
C02Z C03A 1.514(13) . ?
C031 H031 0.9500 . ?
C031 C03T 1.402(15) . ?
C031 C043 1.367(15) . ?
C032 H03U 0.9900 . ?
C032 H03V 0.9900 . ?
C033 H03A 0.9800 . ?
C033 H03B 0.9800 . ?
C033 H03C 0.9800 . ?
C034 H034 0.9500 . ?
C034 C03E 1.395(14) . ?
C034 C03F 1.400(14) . ?
C036 H036 0.9500 . ?
C037 H037 0.9500 . ?
C039 H039 0.9500 . ?
C039 C03M 1.382(15) . ?
C039 C03R 1.367(16) . ?
C03A H03W 0.9900 . ?
C03A H03X 0.9900 . ?
C03A C04H 1.497(15) . ?
C03B H03D 0.9900 . ?
C03B H03E 0.9900 . ?
C03B C03Y 1.505(14) . ?
C03C H03Y 0.9500 . ?
C03C C03E 1.388(14) . ?
C03C C03O 1.389(15) . ?
C03D H03Z 0.9500 . ?
C03D C04A 1.361(14) . ?
C03F H03 0.9500 . ?
C03F C03S 1.372(14) . ?
C03G H03F 0.9900 . ?
C03G H03G 0.9900 . ?
C03G C04C 1.490(13) . ?
C03H C044 1.544(14) . ?
C03H C049 1.546(15) . ?
C03H C04E 1.532(14) . ?
C03I H03I 0.9500 . ?
C03I C047 1.379(15) . ?
C03J H1 0.9900 . ?
C03J H 0.9900 . ?
C03J C03V 1.503(13) . ?
C03K H03K 0.9500 . ?
C03L H03L 0.9500 . ?
C03L C040 1.393(16) . ?
C03L C047 1.371(16) . ?
C03M H03M 0.9500 . ?
C03N H2 0.9500 . ?
C03O H3 0.9500 . ?
C03O C03S 1.367(15) . ?
C03P H03P 0.9500 . ?
C03P C040 1.400(14) . ?
C03Q H03Q 0.9500 . ?
C03R H03R 0.9500 . ?
C03R C041 1.374(15) . ?
C03S H4 0.9500 . ?
C03T H5 0.9500 . ?
C03U H03O 0.9800 . ?
C03U H03S 0.9800 . ?
C03U H03T 0.9800 . ?
C03U H03H 0.9800 . ?
C03U H03J 0.9800 . ?
C03U H03N 0.9800 . ?
C03U C04S 1.504(13) . ?
C03U C1 1.565(13) . ?
C03V H6 0.9900 . ?
C03V HA 0.9900 . ?
C03V C04N 1.552(11) . ?
C03W H7 0.9500 . ?
C03Z H8 0.9900 . ?
C03Z HB 0.9900 . ?
C040 H040 0.9500 . ?
C041 H041 0.9500 . ?
C042 H9 0.9800 . ?
C042 HC 0.9800 . ?
C042 HD 0.9800 . ?
C042 HE 0.9797 . ?
C042 HF 0.9798 . ?
C042 HG 0.9794 . ?
C042 C04U 1.56(2) . ?
C042 C04V 1.49(2) . ?
C043 H043 0.9500 . ?
C043 C04A 1.374(16) . ?
C044 H10 0.9800 . ?
C044 HH 0.9800 . ?
C044 HI 0.9800 . ?
C045 C04F 1.555(11) . ?
C045 C04L 1.527(17) . ?
C045 C0B 1.540(17) . ?
C045 C0A 1.57(3) . ?
C046 H04A 0.9800 . ?
C046 H04B 0.9800 . ?
C046 H04C 0.9800 . ?
C047 H047 0.9500 . ?
C048 H11 0.9800 . ?
C048 HJ 0.9800 . ?
C048 HK 0.9800 . ?
C049 H12 0.9800 . ?
C049 HL 0.9800 . ?
C049 HM 0.9800 . ?
C04A H13 0.9500 . ?
C04B H04D 0.9900 . ?
C04B H04E 0.9900 . ?
C04B H04F 0.9900 . ?
C04B H04G 0.9900 . ?
C04B C04K 1.589(12) . ?
C04B C8 1.523(14) . ?
C04C H04J 0.9900 . ?
C04C H04K 0.9900 . ?
C04C H04H 0.9900 . ?
C04C H04I 0.9900 . ?
C04C C3 1.52(2) . ?
C04C C9 1.56(2) . ?
C04D H14 0.9800 . ?
C04D HN 0.9800 . ?
C04D HO 0.9800 . ?
C04E H15 0.9800 . ?
C04E HP 0.9800 . ?
C04E HQ 0.9800 . ?
C04F H04L 0.9800 . ?
C04F H04M 0.9800 . ?
C04F H04N 0.9800 . ?
C04G H04O 0.9900 . ?
C04G H04P 0.9900 . ?
C04G C04I 1.513(15) . ?
C04H H16 0.9800 . ?
C04H HR 0.9800 . ?
C04H HS 0.9800 . ?
C04I H04Q 0.9800 . ?
C04I H04R 0.9800 . ?
C04I H04S 0.9800 . ?
C04J H04T 0.9900 . ?
C04J H04U 0.9900 . ?
C04J C04S 1.496(13) . ?
C04K H04V 0.9900 . ?
C04K H04W 0.9900 . ?
C04K C04R 1.513(12) . ?
C04L H04X 0.9800 . ?
C04L H04Y 0.9800 . ?
C04L HT 0.9800 . ?
C0B H0BA 0.9800 . ?
C0B H0BB 0.9800 . ?
C0B H0BC 0.9800 . ?
C04N H17 0.9800 . ?
C04N HU 0.9800 . ?
C04N HV 0.9800 . ?
C04O H18 0.9900 . ?
C04O HW 0.9900 . ?
C04O C04Q 1.505(10) . ?
C04O O1 1.397(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C04Q H19 0.9900 . ?
C04Q HX 0.9900 . ?
C04Q C7 1.550(13) . ?
C04R H04Z 0.9800 . ?
C04R HY 0.9800 . ?
C04R HZ 0.9800 . ?
C04S H04 0.9900 . ?
C04S H22 0.9900 . ?
C04U H20 0.9900 . ?
C04U H23 0.9900 . ?
C04V H21 0.9900 . ?
C04V H24 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C4 1.514(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C8 1.513(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.501(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.490(7) . ?
C7 H7AA 0.9800 . ?
C7 H7AB 0.9800 . ?
C7 H7AC 0.9800 . ?
C7 H7BD 0.9800 . ?
C7 H7BE 0.9800 . ?
C7 H7BF 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C0A H0AA 0.9800 . ?
C0A H0AB 0.9800 . ?
C0A H0AC 0.9800 . ?

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 S001 N00L 106.8(4) . . ?
O008 S001 C02E 105.8(5) . . ?
O00A S001 O008 119.5(4) . . ?
O00A S001 N00L 106.3(4) . . ?
O00A S001 C02E 108.7(4) . . ?
N00L S001 C02E 109.5(4) . . ?
O005 S002 N00G 107.1(4) . . ?
O005 S002 C02F 106.0(4) . . ?
O009 S002 O005 120.1(4) . . ?
O009 S002 N00G 105.9(4) . . ?
O009 S002 C02F 107.5(4) . . ?
N00G S002 C02F 110.1(4) . . ?
C030 O003 C01V 114.2(7) . . ?
C00Q O004 C02Z 112.4(7) . . ?
C01K O006 C02P 117.0(7) . . ?
C00W O007 C03G 113.8(7) . . ?
C016 O00B C03J 113.6(7) . . ?
C017 O00C C04B 114.7(8) . . ?
C00Z O00D C04J 111.7(14) . . ?
C00Z O00D C4 125.2(13) . . ?
C00X O0 C6 114(3) . . ?
N00R N00F C020 118.7(9) . . ?
C013 N00F N00R 110.2(8) . . ?
C013 N00F C020 131.0(9) . . ?
S002 N00G H00G 118.2 . . ?
C01P N00G S002 123.7(6) . . ?
C01P N00G H00G 118.2 . . ?
N00O N00H C00S 119.1(8) . . ?
C02L N00H N00O 110.2(8) . . ?
C02L N00H C00S 130.4(9) . . ?
C01A N00I C01M 130.6(9) . . ?
N01G N00I C01A 109.5(8) . . ?
N01G N00I C01M 119.5(9) . . ?
N01B N00J C01O 111.2(8) . . ?
N01B N00J C01U 119.9(9) . . ?
C01O N00J C01U 128.9(9) . . ?
C010 N00K C033 115.7(8) . . ?
C010 N00K C046 115.2(8) . . ?
C046 N00K C033 109.0(8) . . ?
S001 N00L H00L 117.8 . . ?
C035 N00L S001 124.5(6) . . ?
C035 N00L H00L 117.8 . . ?
N00O N00M C026 109.2(8) . . ?
C02Y N00N C048 113.3(9) . . ?
C02Y N00N C04D 116.0(9) . . ?
C04D N00N C048 108.5(9) . . ?
N00M N00O N00H 106.9(7) . . ?
N01B N00P C038 110.1(8) . . ?
O004 C00Q C01C 118.7(8) . . ?
O004 C00Q C01L 119.6(9) . . ?
C01C C00Q C01L 121.5(9) . . ?
N01F N00R N00F 105.9(8) . . ?
C00U C00S N00H 120.2(9) . . ?
C02T C00S N00H 118.4(8) . . ?
C02T C00S C00U 121.3(9) . . ?
C01K C00T C015 120.2(9) . . ?
C02C C00T C015 121.8(9) . . ?
C02C C00T C01K 117.5(9) . . ?
C00S C00U H00U 120.6 . . ?
C018 C00U C00S 118.8(9) . . ?
C018 C00U H00U 120.6 . . ?
C019 C00V H00V 120.2 . . ?
C01M C00V H00V 120.2 . . ?
C01M C00V C019 119.6(9) . . ?
O007 C00W C03X 118.0(9) . . ?
C02O C00W O007 121.4(9) . . ?
C02O C00W C03X 120.6(9) . . ?
O0 C00X C01N 130.9(8) . . ?
O0 C00X C024 110.4(7) . . ?
C01N C00X C024 118.7(6) . . ?
O1 C00X C01N 117.1(11) . . ?
O1 C00X C024 123.6(10) . . ?
C011 C00Y C010 119.6(9) . . ?
C02I C00Y C010 119.9(9) . . ?
C02I C00Y C011 120.4(9) . . ?
O00D C00Z C019 118.2(9) . . ?
C01Q C00Z O00D 118.8(9) . . ?
C01Q C00Z C019 122.5(9) . . ?
N00K C010 C00Y 117.4(10) . . ?
C02S C010 N00K 125.5(10) . . ?
C02S C010 C00Y 117.0(9) . . ?
C00Y C011 C02E 116.7(9) . . ?
C03K C011 C00Y 119.7(9) . . ?
C03K C011 C02E 123.6(9) . . ?
C01W C012 C028 116.4(9) . . ?
C01W C012 C03H 123.7(9) . . ?
C028 C012 C03H 119.6(9) . . ?
N00F C013 H013 127.1 . . ?
N00F C013 C01R 105.8(9) . . ?
C01R C013 H013 127.1 . . ?
C03D C014 C026 121.9(10) . . ?
C03T C014 C026 120.3(11) . . ?
C03T C014 C03D 117.8(10) . . ?
C00T C015 H01D 109.7 . . ?
C00T C015 H01E 109.7 . . ?
C00T C015 C01C 110.0(7) . . ?
H01D C015 H01E 108.2 . . ?
C01C C015 H01D 109.7 . . ?
C01C C015 H01E 109.7 . . ?
O00B C016 C018 119.8(8) . . ?
O00B C016 C02G 120.6(9) . . ?
C02G C016 C018 119.6(9) . . ?
O00C C017 C02R 117.9(10) . . ?
C03Y C017 O00C 119.2(10) . . ?
C03Y C017 C02R 122.5(10) . . ?
C00U C018 C016 119.8(9) . . ?
C00U C018 C032 119.3(9) . . ?
C016 C018 C032 120.9(9) . . ?
C00V C019 C00Z 118.5(9) . . ?
C00V C019 C02D 122.2(9) . . ?
C00Z C019 C02D 119.2(9) . . ?
N00I C01A H01A 127.1 . . ?
C01Y C01A N00I 105.8(9) . . ?
C01Y C01A H01A 127.1 . . ?
N00P N01B N00J 106.6(8) . . ?
C00Q C01C C015 123.1(9) . . ?
C00Q C01C C02H 119.2(9) . . ?
C02H C01C C015 117.4(9) . . ?
C01J C01D H01F 119.8 . . ?
C03N C01D H01F 119.8 . . ?
C03N C01D C01J 120.3(10) . . ?
C01J C01E C02Y 119.7(9) . . ?
C02X C01E C01J 119.9(9) . . ?
C02X C01E C02Y 120.3(9) . . ?
N00R N01F C01R 110.7(8) . . ?
N01Z N01G N00I 107.1(9) . . ?
C01L C01H H01H 120.1 . . ?
C01L C01H C01P 119.7(9) . . ?
C01P C01H H01H 120.1 . . ?
C020 C01I H01I 119.6 . . ?
C022 C01I H01I 119.6 . . ?
C022 C01I C020 120.8(10) . . ?
C01D C01J C02F 124.2(9) . . ?
C01E C01J C01D 118.2(9) . . ?
C01E C01J C02F 117.6(9) . . ?
O006 C01K C00T 122.3(9) . . ?
O006 C01K C022 115.6(9) . . ?
C022 C01K C00T 121.8(9) . . ?
C00Q C01L C03Z 121.3(9) . . ?
C01H C01L C00Q 119.4(9) . . ?
C01H C01L C03Z 119.1(8) . . ?
C00V C01M N00I 121.7(10) . . ?
C00V C01M C02V 122.0(9) . . ?
C02V C01M N00I 116.0(9) . . ?
C00X C01N C01T 120.4(9) . . ?
C01W C01N C00X 118.8(9) . . ?
C01W C01N C01T 120.3(10) . . ?
N00J C01O H01O 127.8 . . ?
N00J C01O C038 104.5(9) . . ?
C038 C01O H01O 127.8 . . ?
C01H C01P N00G 118.8(8) . . ?
C01H C01P C02H 121.2(9) . . ?
C02H C01P N00G 119.6(9) . . ?
C00Z C01Q C02U 121.7(9) . . ?
C00Z C01Q C02V 118.5(9) . . ?
C02V C01Q C02U 119.4(9) . . ?
C013 C01R C03E 129.0(11) . . ?
N01F C01R C013 107.4(9) . . ?
N01F C01R C03E 123.6(10) . . ?
C01U C01S H01S 119.8 . . ?
C029 C01S H01S 119.8 . . ?
C029 C01S C01U 120.3(9) . . ?
C01N C01T H01G 109.6 . . ?
C01N C01T H01J 109.6 . . ?
C01N C01T C02G 110.4(8) . . ?
H01G C01T H01J 108.1 . . ?
C02G C01T H01G 109.6 . . ?
C02G C01T H01J 109.6 . . ?
C01S C01U N00J 116.6(10) . . ?
C037 C01U N00J 123.2(10) . . ?
C037 C01U C01S 120.2(9) . . ?
O003 C01V H01B 110.0 . . ?
O003 C01V H01C 110.0 . . ?
O003 C01V C04G 108.7(9) . . ?
H01B C01V H01C 108.3 . . ?
C04G C01V H01B 110.0 . . ?
C04G C01V H01C 110.0 . . ?
C012 C01W C01N 123.3(10) . . ?
C012 C01W H01W 118.3 . . ?
C01N C01W H01W 118.3 . . ?
C030 C01X C02D 122.9(9) . . ?
C037 C01X C02D 119.1(9) . . ?
C037 C01X C030 117.7(9) . . ?
C01A C01Y N01Z 108.5(10) . . ?
C01A C01Y C02B 130.0(11) . . ?
N01Z C01Y C02B 121.0(10) . . ?
N01G N01Z C01Y 109.1(9) . . ?
C01I C020 N00F 120.6(9) . . ?
C01I C020 C02C 120.7(9) . . ?
C02C C020 N00F 118.6(9) . . ?
C02Y C021 H021 119.3 . . ?
C02Y C021 C03N 121.4(9) . . ?
C03N C021 H021 119.3 . . ?
C01I C022 C01K 117.8(9) . . ?
C01I C022 C032 122.1(9) . . ?
C01K C022 C032 120.0(9) . . ?
C035 C023 H023 120.1 . . ?
C035 C023 C03X 119.8(9) . . ?
C03X C023 H023 120.1 . . ?
C00X C024 C03Z 117.5(8) . . ?
C028 C024 C00X 119.4(8) . . ?
C028 C024 C03Z 122.3(9) . . ?
C02B C025 H025 119.8 . . ?
C02B C025 C041 120.5(10) . . ?
C041 C025 H025 119.8 . . ?
N00M C026 C014 122.7(10) . . ?
N00M C026 C02L 108.8(9) . . ?
C02L C026 C014 128.5(10) . . ?
C03I C027 C038 118.9(10) . . ?
C03P C027 C038 120.4(10) . . ?
C03P C027 C03I 120.6(10) . . ?
C012 C028 H028 118.7 . . ?
C024 C028 C012 122.6(9) . . ?
C024 C028 H028 118.7 . . ?
C01S C029 C02Q 118.1(10) . . ?
C030 C029 C01S 117.8(9) . . ?
C030 C029 C02Q 123.9(10) . . ?
C02E C02A H02A 119.2 . . ?
C02E C02A C03Q 121.6(10) . . ?
C03Q C02A H02A 119.2 . . ?
C025 C02B C01Y 120.2(10) . . ?
C025 C02B C03M 119.8(10) . . ?
C03M C02B C01Y 120.0(11) . . ?
C00T C02C C020 120.5(9) . . ?
C00T C02C H02H 119.7 . . ?
C020 C02C H02H 119.7 . . ?
C019 C02D H02B 109.3 . . ?
C019 C02D H02C 109.3 . . ?
C01X C02D C019 111.7(8) . . ?
C01X C02D H02B 109.3 . . ?
C01X C02D H02C 109.3 . . ?
H02B C02D H02C 107.9 . . ?
C011 C02E S001 122.2(8) . . ?
C02A C02E S001 117.5(8) . . ?
C02A C02E C011 120.0(9) . . ?
C01J C02F S002 121.8(7) . . ?
C02W C02F S002 117.6(7) . . ?
C02W C02F C01J 120.1(9) . . ?
C016 C02G C01T 120.6(9) . . ?
C02T C02G C016 119.5(9) . . ?
C02T C02G C01T 119.7(9) . . ?
C01C C02H C01P 118.9(9) . . ?
C01C C02H H02L 120.6 . . ?
C01P C02H H02L 120.6 . . ?
C00Y C02I H02I 119.7 . . ?
C03Q C02I C00Y 120.7(9) . . ?
C03Q C02I H02I 119.7 . . ?
C02O C02J H02J 120.1 . . ?
C02O C02J C035 119.8(9) . . ?
C035 C02J H02J 120.1 . . ?
C02S C02K H02K 118.6 . . ?
C02S C02K C03K 122.9(10) . . ?
C03K C02K H02K 118.6 . . ?
N00H C02L C026 104.9(9) . . ?
N00H C02L H02N 127.6 . . ?
C026 C02L H02N 127.6 . . ?
C02N C02M H02M 118.5 . . ?
C02N C02M C03Y 123.1(11) . . ?
C03Y C02M H02M 118.5 . . ?
C02M C02N C036 115.9(11) . . ?
C02M C02N C045 122.6(12) . . ?
C036 C02N C045 121.4(12) . . ?
C00W C02O C03B 120.9(9) . . ?
C02J C02O C00W 120.0(9) . . ?
C02J C02O C03B 119.1(9) . . ?
O006 C02P H02Q 108.7 . . ?
O006 C02P H02R 108.7 . . ?
O006 C02P H02O 108.0 . . ?
O006 C02P H02P 108.0 . . ?
O006 C02P C04U 114.1(11) . . ?
O006 C02P C04V 117.4(10) . . ?
H02Q C02P H02R 107.6 . . ?
H02O C02P H02P 107.2 . . ?
C04U C02P H02Q 108.7 . . ?
C04U C02P H02R 108.7 . . ?
C04V C02P H02O 108.0 . . ?
C04V C02P H02P 108.0 . . ?
C029 C02Q H02D 110.1 . . ?
C029 C02Q H02E 110.1 . . ?
H02D C02Q H02E 108.4 . . ?
C02R C02Q C029 108.2(8) . . ?
C02R C02Q H02D 110.1 . . ?
C02R C02Q H02E 110.1 . . ?
C017 C02R C02Q 121.3(10) . . ?
C036 C02R C017 116.2(10) . . ?
C036 C02R C02Q 121.5(11) . . ?
C010 C02S H02S 118.9 . . ?
C02K C02S C010 122.1(10) . . ?
C02K C02S H02S 118.9 . . ?
C00S C02T H02T 119.6 . . ?
C02G C02T C00S 120.9(9) . . ?
C02G C02T H02T 119.6 . . ?
C01Q C02U H02F 109.7 . . ?
C01Q C02U H02G 109.7 . . ?
C01Q C02U C03X 110.0(8) . . ?
H02F C02U H02G 108.2 . . ?
C03X C02U H02F 109.7 . . ?
C03X C02U H02G 109.7 . . ?
C01M C02V C01Q 118.3(9) . . ?
C01M C02V H02V 120.9 . . ?
C01Q C02V H02V 120.9 . . ?
C02F C02W H02W 119.2 . . ?
C02F C02W C03W 121.6(9) . . ?
C03W C02W H02W 119.2 . . ?
C01E C02X H02X 120.0 . . ?
C03W C02X C01E 120.0(9) . . ?
C03W C02X H02X 120.0 . . ?
N00N C02Y C01E 117.0(10) . . ?
C021 C02Y N00N 124.8(10) . . ?
C021 C02Y C01E 118.2(9) . . ?
O004 C02Z H02U 110.2 . . ?
O004 C02Z H02Y 110.2 . . ?
O004 C02Z C03A 107.6(8) . . ?
H02U C02Z H02Y 108.5 . . ?
C03A C02Z H02U 110.2 . . ?
C03A C02Z H02Y 110.2 . . ?
C01X C030 O003 118.4(10) . . ?
C029 C030 O003 118.3(9) . . ?
C029 C030 C01X 123.1(9) . . ?
C03T C031 H031 120.4 . . ?
C043 C031 H031 120.4 . . ?
C043 C031 C03T 119.3(11) . . ?
C018 C032 H03U 109.3 . . ?
C018 C032 H03V 109.3 . . ?
C022 C032 C018 111.6(8) . . ?
C022 C032 H03U 109.3 . . ?
C022 C032 H03V 109.3 . . ?
H03U C032 H03V 108.0 . . ?
N00K C033 H03A 109.5 . . ?
N00K C033 H03B 109.5 . . ?
N00K C033 H03C 109.5 . . ?
H03A C033 H03B 109.5 . . ?
H03A C033 H03C 109.5 . . ?
H03B C033 H03C 109.5 . . ?
C03E C034 H034 120.0 . . ?
C03E C034 C03F 119.9(10) . . ?
C03F C034 H034 120.0 . . ?
C023 C035 N00L 121.0(9) . . ?
C023 C035 C02J 121.0(9) . . ?
C02J C035 N00L 117.7(9) . . ?
C02N C036 H036 117.9 . . ?
C02R C036 C02N 124.1(11) . . ?
C02R C036 H036 117.9 . . ?
C01U C037 C01X 120.8(9) . . ?
C01U C037 H037 119.6 . . ?
C01X C037 H037 119.6 . . ?
N00P C038 C01O 107.7(9) . . ?
N00P C038 C027 122.8(10) . . ?
C01O C038 C027 129.3(10) . . ?
C03M C039 H039 119.6 . . ?
C03R C039 H039 119.6 . . ?
C03R C039 C03M 120.8(11) . . ?
C02Z C03A H03W 108.9 . . ?
C02Z C03A H03X 108.9 . . ?
H03W C03A H03X 107.7 . . ?
C04H C03A C02Z 113.3(10) . . ?
C04H C03A H03W 108.9 . . ?
C04H C03A H03X 108.9 . . ?
C02O C03B H03D 109.6 . . ?
C02O C03B H03E 109.6 . . ?
H03D C03B H03E 108.1 . . ?
C03Y C03B C02O 110.2(8) . . ?
C03Y C03B H03D 109.6 . . ?
C03Y C03B H03E 109.6 . . ?
C03E C03C H03Y 119.9 . . ?
C03E C03C C03O 120.2(11) . . ?
C03O C03C H03Y 119.9 . . ?
C014 C03D H03Z 119.5 . . ?
C04A C03D C014 121.0(10) . . ?
C04A C03D H03Z 119.5 . . ?
C034 C03E C01R 120.8(10) . . ?
C03C C03E C01R 120.4(10) . . ?
C03C C03E C034 118.8(10) . . ?
C034 C03F H03 119.8 . . ?
C03S C03F C034 120.3(10) . . ?
C03S C03F H03 119.8 . . ?
O007 C03G H03F 110.1 . . ?
O007 C03G H03G 110.1 . . ?
O007 C03G C04C 108.2(8) . . ?
H03F C03G H03G 108.4 . . ?
C04C C03G H03F 110.1 . . ?
C04C C03G H03G 110.1 . . ?
C012 C03H C044 110.7(9) . . ?
C012 C03H C049 108.2(8) . . ?
C012 C03H C04E 111.8(8) . . ?
C044 C03H C049 109.8(9) . . ?
C04E C03H C044 109.1(9) . . ?
C04E C03H C049 107.1(9) . . ?
C027 C03I H03I 119.9 . . ?
C047 C03I C027 120.3(11) . . ?
C047 C03I H03I 119.9 . . ?
O00B C03J H1 109.8 . . ?
O00B C03J H 109.8 . . ?
O00B C03J C03V 109.3(8) . . ?
H1 C03J H 108.3 . . ?
C03V C03J H1 109.8 . . ?
C03V C03J H 109.8 . . ?
C011 C03K H03K 121.0 . . ?
C02K C03K C011 118.1(10) . . ?
C02K C03K H03K 121.0 . . ?
C040 C03L H03L 119.4 . . ?
C047 C03L H03L 119.4 . . ?
C047 C03L C040 121.3(12) . . ?
C02B C03M C039 119.9(11) . . ?
C02B C03M H03M 120.0 . . ?
C039 C03M H03M 120.0 . . ?
C01D C03N C021 121.5(10) . . ?
C01D C03N H2 119.2 . . ?
C021 C03N H2 119.2 . . ?
C03C C03O H3 119.5 . . ?
C03S C03O C03C 120.9(11) . . ?
C03S C03O H3 119.5 . . ?
C027 C03P H03P 120.4 . . ?
C027 C03P C040 119.1(11) . . ?
C040 C03P H03P 120.4 . . ?
C02A C03Q H03Q 120.0 . . ?
C02I C03Q C02A 120.0(9) . . ?
C02I C03Q H03Q 120.0 . . ?
C039 C03R H03R 120.5 . . ?
C039 C03R C041 119.0(11) . . ?
C041 C03R H03R 120.5 . . ?
C03F C03S H4 120.1 . . ?
C03O C03S C03F 119.8(11) . . ?
C03O C03S H4 120.1 . . ?
C014 C03T C031 120.7(12) . . ?
C014 C03T H5 119.6 . . ?
C031 C03T H5 119.6 . . ?
H03O C03U H03S 109.5 . . ?
H03O C03U H03T 109.5 . . ?
H03S C03U H03T 109.5 . . ?
H03H C03U H03J 109.5 . . ?
H03H C03U H03N 109.5 . . ?
H03J C03U H03N 109.5 . . ?
C04S C03U H03O 109.5 . . ?
C04S C03U H03S 109.5 . . ?
C04S C03U H03T 109.5 . . ?
C1 C03U H03H 109.5 . . ?
C1 C03U H03J 109.5 . . ?
C1 C03U H03N 109.5 . . ?
C03J C03V H6 109.0 . . ?
C03J C03V HA 109.0 . . ?
C03J C03V C04N 113.0(10) . . ?
H6 C03V HA 107.8 . . ?
C04N C03V H6 109.0 . . ?
C04N C03V HA 109.0 . . ?
C02W C03W H7 119.8 . . ?
C02X C03W C02W 120.3(9) . . ?
C02X C03W H7 119.8 . . ?
C00W C03X C02U 122.2(9) . . ?
C023 C03X C00W 118.7(9) . . ?
C023 C03X C02U 119.0(9) . . ?
C017 C03Y C02M 117.7(10) . . ?
C017 C03Y C03B 119.4(10) . . ?
C02M C03Y C03B 122.6(10) . . ?
C01L C03Z C024 107.7(8) . . ?
C01L C03Z H8 110.2 . . ?
C01L C03Z HB 110.2 . . ?
C024 C03Z H8 110.2 . . ?
C024 C03Z HB 110.2 . . ?
H8 C03Z HB 108.5 . . ?
C03L C040 C03P 119.2(12) . . ?
C03L C040 H040 120.4 . . ?
C03P C040 H040 120.4 . . ?
C025 C041 H041 120.0 . . ?
C03R C041 C025 119.9(11) . . ?
C03R C041 H041 120.0 . . ?
H9 C042 HC 109.5 . . ?
H9 C042 HD 109.5 . . ?
HC C042 HD 109.5 . . ?
HE C042 HF 109.5 . . ?
HE C042 HG 109.5 . . ?
HF C042 HG 109.5 . . ?
C04U C042 HE 109.3 . . ?
C04U C042 HF 109.1 . . ?
C04U C042 HG 109.9 . . ?
C04V C042 H9 109.5 . . ?
C04V C042 HC 109.5 . . ?
C04V C042 HD 109.5 . . ?
C031 C043 H043 119.5 . . ?
C031 C043 C04A 121.1(11) . . ?
C04A C043 H043 119.5 . . ?
C03H C044 H10 109.5 . . ?
C03H C044 HH 109.5 . . ?
C03H C044 HI 109.5 . . ?
H10 C044 HH 109.5 . . ?
H10 C044 HI 109.5 . . ?
HH C044 HI 109.5 . . ?
C02N C045 C04F 108.8(10) . . ?
C02N C045 C0A 101(3) . . ?
C04F C045 C0A 129(3) . . ?
C04L C045 C02N 112.1(11) . . ?
C04L C045 C04F 106.0(11) . . ?
C04L C045 C0B 118.6(15) . . ?
C04L C045 C0A 99.7(19) . . ?
C0B C045 C02N 108.0(11) . . ?
C0B C045 C04F 102.6(14) . . ?
N00K C046 H04A 109.5 . . ?
N00K C046 H04B 109.5 . . ?
N00K C046 H04C 109.5 . . ?
H04A C046 H04B 109.5 . . ?
H04A C046 H04C 109.5 . . ?
H04B C046 H04C 109.5 . . ?
C03I C047 H047 120.2 . . ?
C03L C047 C03I 119.5(12) . . ?
C03L C047 H047 120.2 . . ?
N00N C048 H11 109.5 . . ?
N00N C048 HJ 109.5 . . ?
N00N C048 HK 109.5 . . ?
H11 C048 HJ 109.5 . . ?
H11 C048 HK 109.5 . . ?
HJ C048 HK 109.5 . . ?
C03H C049 H12 109.5 . . ?
C03H C049 HL 109.5 . . ?
C03H C049 HM 109.5 . . ?
H12 C049 HL 109.5 . . ?
H12 C049 HM 109.5 . . ?
HL C049 HM 109.5 . . ?
C03D C04A C043 120.0(12) . . ?
C03D C04A H13 120.0 . . ?
C043 C04A H13 120.0 . . ?
O00C C04B H04D 110.0 . . ?
O00C C04B H04E 110.0 . . ?
O00C C04B H04F 104.4 . . ?
O00C C04B H04G 104.4 . . ?
O00C C04B C04K 108.7(9) . . ?
O00C C04B C8 132(2) . . ?
H04D C04B H04E 108.3 . . ?
H04F C04B H04G 105.6 . . ?
C04K C04B H04D 110.0 . . ?
C04K C04B H04E 110.0 . . ?
C8 C04B H04F 104.4 . . ?
C8 C04B H04G 104.4 . . ?
C03G C04C H04J 109.7 . . ?
C03G C04C H04K 109.7 . . ?
C03G C04C H04H 109.1 . . ?
C03G C04C H04I 109.1 . . ?
C03G C04C C3 109.7(13) . . ?
C03G C04C C9 112.5(13) . . ?
H04J C04C H04K 108.2 . . ?
H04H C04C H04I 107.8 . . ?
C3 C04C H04J 109.7 . . ?
C3 C04C H04K 109.7 . . ?
C9 C04C H04H 109.1 . . ?
C9 C04C H04I 109.1 . . ?
N00N C04D H14 109.5 . . ?
N00N C04D HN 109.5 . . ?
N00N C04D HO 109.5 . . ?
H14 C04D HN 109.5 . . ?
H14 C04D HO 109.5 . . ?
HN C04D HO 109.5 . . ?
C03H C04E H15 109.5 . . ?
C03H C04E HP 109.5 . . ?
C03H C04E HQ 109.5 . . ?
H15 C04E HP 109.5 . . ?
H15 C04E HQ 109.5 . . ?
HP C04E HQ 109.5 . . ?
C045 C04F H04L 109.5 . . ?
C045 C04F H04M 109.5 . . ?
C045 C04F H04N 109.5 . . ?
H04L C04F H04M 109.5 . . ?
H04L C04F H04N 109.5 . . ?
H04M C04F H04N 109.5 . . ?
C01V C04G H04O 108.7 . . ?
C01V C04G H04P 108.7 . . ?
C01V C04G C04I 114.2(10) . . ?
H04O C04G H04P 107.6 . . ?
C04I C04G H04O 108.7 . . ?
C04I C04G H04P 108.7 . . ?
C03A C04H H16 109.5 . . ?
C03A C04H HR 109.5 . . ?
C03A C04H HS 109.5 . . ?
H16 C04H HR 109.5 . . ?
H16 C04H HS 109.5 . . ?
HR C04H HS 109.5 . . ?
C04G C04I H04Q 109.5 . . ?
C04G C04I H04R 109.5 . . ?
C04G C04I H04S 109.5 . . ?
H04Q C04I H04R 109.5 . . ?
H04Q C04I H04S 109.5 . . ?
H04R C04I H04S 109.5 . . ?
O00D C04J H04T 107.0 . . ?
O00D C04J H04U 107.0 . . ?
O00D C04J C04S 121.5(17) . . ?
H04T C04J H04U 106.7 . . ?
C04S C04J H04T 107.0 . . ?
C04S C04J H04U 107.0 . . ?
C04B C04K H04V 109.2 . . ?
C04B C04K H04W 109.2 . . ?
H04V C04K H04W 107.9 . . ?
C04R C04K C04B 112.2(11) . . ?
C04R C04K H04V 109.2 . . ?
C04R C04K H04W 109.2 . . ?
C045 C04L H04X 109.5 . . ?
C045 C04L H04Y 109.5 . . ?
C045 C04L HT 109.5 . . ?
H04X C04L H04Y 109.5 . . ?
H04X C04L HT 109.5 . . ?
H04Y C04L HT 109.5 . . ?
C045 C0B H0BA 109.5 . . ?
C045 C0B H0BB 109.5 . . ?
C045 C0B H0BC 109.5 . . ?
H0BA C0B H0BB 109.5 . . ?
H0BA C0B H0BC 109.5 . . ?
H0BB C0B H0BC 109.5 . . ?
C03V C04N H17 109.5 . . ?
C03V C04N HU 109.5 . . ?
C03V C04N HV 109.5 . . ?
H17 C04N HU 109.5 . . ?
H17 C04N HV 109.5 . . ?
HU C04N HV 109.5 . . ?
H18 C04O HW 107.0 . . ?
C04Q C04O H18 107.5 . . ?
C04Q C04O HW 107.5 . . ?
O1 C04O H18 107.5 . . ?
O1 C04O HW 107.5 . . ?
O1 C04O C04Q 119.3(16) . . ?
C04C C3 H3A 109.5 . . ?
C04C C3 H3B 109.5 . . ?
C04C C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C04O C04Q H19 107.6 . . ?
C04O C04Q HX 107.6 . . ?
C04O C04Q C7 119.0(14) . . ?
H19 C04Q HX 107.0 . . ?
C7 C04Q H19 107.6 . . ?
C7 C04Q HX 107.6 . . ?
C04K C04R H04Z 109.5 . . ?
C04K C04R HY 109.5 . . ?
C04K C04R HZ 109.5 . . ?
H04Z C04R HY 109.5 . . ?
H04Z C04R HZ 109.5 . . ?
HY C04R HZ 109.5 . . ?
C03U C04S H04 109.6 . . ?
C03U C04S H22 109.6 . . ?
C04J C04S C03U 110.5(13) . . ?
C04J C04S H04 109.6 . . ?
C04J C04S H22 109.6 . . ?
H04 C04S H22 108.1 . . ?
C02P C04U C042 112.7(16) . . ?
C02P C04U H20 109.1 . . ?
C02P C04U H23 109.1 . . ?
C042 C04U H20 109.1 . . ?
C042 C04U H23 109.1 . . ?
H20 C04U H23 107.8 . . ?
C02P C04V C042 118.6(17) . . ?
C02P C04V H21 107.7 . . ?
C02P C04V H24 107.7 . . ?
C042 C04V H21 107.7 . . ?
C042 C04V H24 107.7 . . ?
H21 C04V H24 107.1 . . ?
C03U C1 H1A 109.3 . . ?
C03U C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C4 C1 C03U 111.7(13) . . ?
C4 C1 H1A 109.3 . . ?
C4 C1 H1B 109.3 . . ?
O00D C4 C1 113.6(14) . . ?
O00D C4 H4A 108.8 . . ?
O00D C4 H4B 108.8 . . ?
C1 C4 H4A 108.9 . . ?
C1 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C2 H2A 109.5 . . ?
C8 C2 H2B 109.5 . . ?
C8 C2 H2C 109.5 . . ?
C00X O1 C04O 113.4(11) . . ?
O0 C6 H6A 107.7 . . ?
O0 C6 H6B 107.7 . . ?
O0 C6 C5 119(2) . . ?
H6A C6 H6B 107.1 . . ?
C5 C6 H6A 107.7 . . ?
C5 C6 H6B 107.7 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C7 C5 C6 108.5(16) . . ?
C7 C5 H5A 110.0 . . ?
C7 C5 H5B 110.0 . . ?
C04Q C7 H7AA 109.5 . . ?
C04Q C7 H7AB 109.5 . . ?
C04Q C7 H7AC 109.5 . . ?
C5 C7 H7BD 109.5 . . ?
C5 C7 H7BE 109.5 . . ?
C5 C7 H7BF 109.5 . . ?
H7AA C7 H7AB 109.5 . . ?
H7AA C7 H7AC 109.5 . . ?
H7AB C7 H7AC 109.5 . . ?
H7BD C7 H7BE 109.5 . . ?
H7BD C7 H7BF 109.5 . . ?
H7BE C7 H7BF 109.5 . . ?
C04B C8 H8A 109.3 . . ?
C04B C8 H8B 109.3 . . ?
C2 C8 C04B 111.5(14) . . ?
C2 C8 H8A 109.3 . . ?
C2 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C04C C9 H9A 109.5 . . ?
C04C C9 H9B 109.5 . . ?
C04C C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C045 C0A H0AA 109.5 . . ?
C045 C0A H0AB 109.5 . . ?
C045 C0A H0AC 109.5 . . ?
H0AA C0A H0AB 109.5 . . ?
H0AA C0A H0AC 109.5 . . ?
H0AB C0A H0AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 N00L C035 C023 -63.4(11) . . . . ?
S001 N00L C035 C02J 123.3(8) . . . . ?
S002 N00G C01P C01H 124.7(8) . . . . ?
S002 N00G C01P C02H -62.2(11) . . . . ?
S002 C02F C02W C03W 173.7(8) . . . . ?
O003 C01V C04G C04I -66.0(13) . . . . ?
O004 C00Q C01C C015 4.1(13) . . . . ?
O004 C00Q C01C C02H 176.9(8) . . . . ?
O004 C00Q C01L C01H -179.1(8) . . . . ?
O004 C00Q C01L C03Z -4.8(13) . . . . ?
O004 C02Z C03A C04H 63.2(13) . . . . ?
O005 S002 N00G C01P 38.7(8) . . . . ?
O005 S002 C02F C01J 171.6(8) . . . . ?
O005 S002 C02F C02W -0.4(9) . . . . ?
O006 C01K C022 C01I -176.8(8) . . . . ?
O006 C01K C022 C032 1.4(12) . . . . ?
O006 C02P C04U C042 69.4(18) . . . . ?
O006 C02P C04V C042 -58(2) . . . . ?
O007 C00W C02O C02J 177.9(8) . . . . ?
O007 C00W C02O C03B -4.0(13) . . . . ?
O007 C00W C03X C023 -179.4(8) . . . . ?
O007 C00W C03X C02U 4.3(13) . . . . ?
O007 C03G C04C C3 -168.3(13) . . . . ?
O007 C03G C04C C9 162.8(13) . . . . ?
O008 S001 N00L C035 39.9(9) . . . . ?
O008 S001 C02E C011 -179.0(7) . . . . ?
O008 S001 C02E C02A 7.2(9) . . . . ?
O009 S002 N00G C01P 168.0(7) . . . . ?
O009 S002 C02F C01J 42.0(9) . . . . ?
O009 S002 C02F C02W -130.0(8) . . . . ?
O00A S001 N00L C035 168.6(8) . . . . ?
O00A S001 C02E C011 51.5(8) . . . . ?
O00A S001 C02E C02A -122.3(8) . . . . ?
O00B C016 C018 C00U 175.7(8) . . . . ?
O00B C016 C018 C032 -4.2(13) . . . . ?
O00B C016 C02G C01T 7.8(13) . . . . ?
O00B C016 C02G C02T -176.6(8) . . . . ?
O00B C03J C03V C04N 73.6(12) . . . . ?
O00C C017 C02R C02Q -11.6(13) . . . . ?
O00C C017 C02R C036 179.3(8) . . . . ?
O00C C017 C03Y C02M 178.8(8) . . . . ?
O00C C017 C03Y C03B 6.0(13) . . . . ?
O00C C04B C04K C04R 171.9(11) . . . . ?
O00C C04B C8 C2 73(4) . . . . ?
O00D C00Z C019 C00V -179.2(8) . . . . ?
O00D C00Z C019 C02D 5.3(13) . . . . ?
O00D C00Z C01Q C02U -5.2(14) . . . . ?
O00D C00Z C01Q C02V -178.0(8) . . . . ?
O00D C04J C04S C03U -176(2) . . . . ?
O0 C00X C01N C01T -12.9(15) . . . . ?
O0 C00X C01N C01W 174.9(8) . . . . ?
O0 C00X C024 C028 -172.4(7) . . . . ?
O0 C00X C024 C03Z 17.5(11) . . . . ?
O0 C6 C5 C7 163(5) . . . . ?
N00F N00R N01F C01R -0.4(13) . . . . ?
N00F C013 C01R N01F 1.7(12) . . . . ?
N00F C013 C01R C03E -176.3(10) . . . . ?
N00F C020 C02C C00T -178.6(9) . . . . ?
N00G S002 C02F C01J -73.0(9) . . . . ?
N00G S002 C02F C02W 115.0(8) . . . . ?
N00G C01P C02H C01C -175.4(8) . . . . ?
N00H C00S C00U C018 -176.1(8) . . . . ?
N00H C00S C02T C02G 175.2(8) . . . . ?
N00I C01A C01Y N01Z -0.1(12) . . . . ?
N00I C01A C01Y C02B -172.3(10) . . . . ?
N00I N01G N01Z C01Y -1.2(13) . . . . ?
N00I C01M C02V C01Q -179.2(8) . . . . ?
N00J C01O C038 N00P -0.4(11) . . . . ?
N00J C01O C038 C027 -176.3(10) . . . . ?
N00J C01U C037 C01X 176.0(9) . . . . ?
N00K C010 C02S C02K -177.3(9) . . . . ?
N00L S001 C02E C011 -64.2(8) . . . . ?
N00L S001 C02E C02A 121.9(8) . . . . ?
N00M C026 C02L N00H 0.7(10) . . . . ?
N00O N00H C00S C00U -157.5(8) . . . . ?
N00O N00H C00S C02T 25.3(12) . . . . ?
N00O N00H C02L C026 -0.7(10) . . . . ?
N00O N00M C026 C014 177.2(8) . . . . ?
N00O N00M C026 C02L -0.5(11) . . . . ?
C00Q O004 C02Z C03A 174.8(8) . . . . ?
C00Q C01C C02H C01P 1.5(13) . . . . ?
C00Q C01L C03Z C024 -131.0(9) . . . . ?
N00R N00F C013 C01R -2.0(12) . . . . ?
N00R N00F C020 C01I -146.2(10) . . . . ?
N00R N00F C020 C02C 37.2(14) . . . . ?
N00R N01F C01R C013 -0.8(13) . . . . ?
N00R N01F C01R C03E 177.3(10) . . . . ?
C00S N00H N00O N00M -173.9(7) . . . . ?
C00S N00H C02L C026 172.8(8) . . . . ?
C00S C00U C018 C016 1.4(13) . . . . ?
C00S C00U C018 C032 -178.6(8) . . . . ?
C00T C015 C01C C00Q 131.1(9) . . . . ?
C00T C015 C01C C02H -41.9(11) . . . . ?
C00T C01K C022 C01I 10.0(13) . . . . ?
C00T C01K C022 C032 -171.9(8) . . . . ?
C00U C00S C02T C02G -2.0(14) . . . . ?
C00U C018 C032 C022 64.2(11) . . . . ?
C00V C019 C02D C01X -117.8(10) . . . . ?
C00V C01M C02V C01Q 7.0(14) . . . . ?
C00W O007 C03G C04C -176.1(9) . . . . ?
C00W C02O C03B C03Y -116.9(10) . . . . ?
C00X O0 C6 C5 127(5) . . . . ?
C00X C01N C01T C02G -72.8(11) . . . . ?
C00X C01N C01W C012 -1.7(14) . . . . ?
C00X C024 C028 C012 -3.1(14) . . . . ?
C00X C024 C03Z C01L 64.3(11) . . . . ?
C00Y C010 C02S C02K 5.6(14) . . . . ?
C00Y C011 C02E S001 -179.7(7) . . . . ?
C00Y C011 C02E C02A -6.1(13) . . . . ?
C00Y C011 C03K C02K 0.5(14) . . . . ?
C00Y C02I C03Q C02A -1.5(15) . . . . ?
C00Z O00D C04J C04S 79(3) . . . . ?
C00Z O00D C4 C1 -27(4) . . . . ?
C00Z C019 C02D C01X 57.6(11) . . . . ?
C00Z C01Q C02U C03X -67.0(11) . . . . ?
C00Z C01Q C02V C01M -1.5(14) . . . . ?
C010 C00Y C011 C02E -175.3(8) . . . . ?
C010 C00Y C011 C03K 6.3(14) . . . . ?
C010 C00Y C02I C03Q 179.0(9) . . . . ?
C011 C00Y C010 N00K 173.5(8) . . . . ?
C011 C00Y C010 C02S -9.2(13) . . . . ?
C011 C00Y C02I C03Q -4.3(15) . . . . ?
C013 N00F N00R N01F 1.5(12) . . . . ?
C013 N00F C020 C01I 31.2(16) . . . . ?
C013 N00F C020 C02C -145.4(11) . . . . ?
C013 C01R C03E C034 -14.0(18) . . . . ?
C013 C01R C03E C03C 164.1(12) . . . . ?
C014 C026 C02L N00H -176.9(9) . . . . ?
C014 C03D C04A C043 1.3(15) . . . . ?
C015 C00T C01K O006 -11.5(13) . . . . ?
C015 C00T C01K C022 161.3(8) . . . . ?
C015 C00T C02C C020 -168.7(9) . . . . ?
C015 C01C C02H C01P 174.8(8) . . . . ?
C016 O00B C03J C03V -174.7(8) . . . . ?
C016 C018 C032 C022 -115.8(10) . . . . ?
C016 C02G C02T C00S 0.3(13) . . . . ?
C017 O00C C04B C04K -79.6(12) . . . . ?
C017 O00C C04B C8 -116.2(19) . . . . ?
C017 C02R C036 C02N 4.3(15) . . . . ?
C018 C016 C02G C01T -173.4(8) . . . . ?
C018 C016 C02G C02T 2.2(13) . . . . ?
C019 C00V C01M N00I -177.8(8) . . . . ?
C019 C00V C01M C02V -4.3(15) . . . . ?
C019 C00Z C01Q C02U 166.2(9) . . . . ?
C019 C00Z C01Q C02V -6.6(14) . . . . ?
C01A N00I N01G N01Z 1.1(12) . . . . ?
C01A N00I C01M C00V 25.9(15) . . . . ?
C01A N00I C01M C02V -148.0(10) . . . . ?
C01A C01Y N01Z N01G 0.8(13) . . . . ?
C01A C01Y C02B C025 -9.2(17) . . . . ?
C01A C01Y C02B C03M 169.4(11) . . . . ?
N01B N00J C01O C038 0.2(10) . . . . ?
N01B N00J C01U C01S 24.5(12) . . . . ?
N01B N00J C01U C037 -154.1(9) . . . . ?
N01B N00P C038 C01O 0.6(11) . . . . ?
N01B N00P C038 C027 176.8(9) . . . . ?
C01C C00Q C01L C01H -3.7(14) . . . . ?
C01C C00Q C01L C03Z 170.5(8) . . . . ?
C01D C01J C02F S002 12.5(14) . . . . ?
C01D C01J C02F C02W -175.7(9) . . . . ?
C01E C01J C02F S002 -167.3(7) . . . . ?
C01E C01J C02F C02W 4.5(14) . . . . ?
C01E C02X C03W C02W 1.1(15) . . . . ?
N01F C01R C03E C034 168.4(11) . . . . ?
N01F C01R C03E C03C -13.5(17) . . . . ?
N01G N00I C01A C01Y -0.7(11) . . . . ?
N01G N00I C01M C00V -162.1(10) . . . . ?
N01G N00I C01M C02V 24.1(13) . . . . ?
C01H C01L C03Z C024 43.2(11) . . . . ?
C01H C01P C02H C01C -2.5(13) . . . . ?
C01I C020 C02C C00T 4.8(15) . . . . ?
C01I C022 C032 C018 -119.7(10) . . . . ?
C01J C01D C03N C021 4.7(16) . . . . ?
C01J C01E C02X C03W 5.0(15) . . . . ?
C01J C01E C02Y N00N -173.0(9) . . . . ?
C01J C01E C02Y C021 8.7(14) . . . . ?
C01J C02F C02W C03W 1.5(15) . . . . ?
C01K O006 C02P C04U -91.1(14) . . . . ?
C01K O006 C02P C04V -32.4(17) . . . . ?
C01K C00T C015 C01C -53.0(11) . . . . ?
C01K C00T C02C C020 2.3(13) . . . . ?
C01K C022 C032 C018 62.2(11) . . . . ?
C01L C00Q C01C C015 -171.3(8) . . . . ?
C01L C00Q C01C C02H 1.5(14) . . . . ?
C01L C01H C01P N00G 173.3(8) . . . . ?
C01L C01H C01P C02H 0.4(13) . . . . ?
C01M N00I C01A C01Y 172.0(9) . . . . ?
C01M N00I N01G N01Z -172.5(9) . . . . ?
C01M C00V C019 C00Z -3.7(14) . . . . ?
C01M C00V C019 C02D 171.7(9) . . . . ?
C01N C00X C024 C028 8.4(14) . . . . ?
C01N C00X C024 C03Z -161.8(9) . . . . ?
C01N C00X O1 C04O -85.2(18) . . . . ?
C01N C01T C02G C016 119.4(10) . . . . ?
C01N C01T C02G C02T -56.3(11) . . . . ?
C01O N00J N01B N00P 0.1(10) . . . . ?
C01O N00J C01U C01S -154.0(9) . . . . ?
C01O N00J C01U C037 27.4(15) . . . . ?
C01P C01H C01L C00Q 2.7(13) . . . . ?
C01P C01H C01L C03Z -171.7(8) . . . . ?
C01Q C00Z C019 C00V 9.3(14) . . . . ?
C01Q C00Z C019 C02D -166.2(9) . . . . ?
C01Q C02U C03X C00W 127.3(9) . . . . ?
C01Q C02U C03X C023 -49.0(11) . . . . ?
C01S C01U C037 C01X -2.6(14) . . . . ?
C01S C029 C02Q C02R -42.4(12) . . . . ?
C01S C029 C030 O003 176.6(8) . . . . ?
C01S C029 C030 C01X 0.9(14) . . . . ?
C01T C01N C01W C012 -173.9(9) . . . . ?
C01T C02G C02T C00S 176.0(8) . . . . ?
C01U N00J N01B N00P -178.6(8) . . . . ?
C01U N00J C01O C038 178.8(9) . . . . ?
C01U C01S C029 C02Q 172.3(9) . . . . ?
C01U C01S C029 C030 -2.1(14) . . . . ?
C01V O003 C030 C01X -89.8(11) . . . . ?
C01V O003 C030 C029 94.2(10) . . . . ?
C01W C012 C028 C024 -4.4(14) . . . . ?
C01W C012 C03H C044 138.5(10) . . . . ?
C01W C012 C03H C049 -101.2(11) . . . . ?
C01W C012 C03H C04E 16.5(14) . . . . ?
C01W C01N C01T C02G 99.3(10) . . . . ?
C01Y C02B C03M C039 -176.3(10) . . . . ?
N01Z C01Y C02B C025 179.5(10) . . . . ?
N01Z C01Y C02B C03M -2.0(16) . . . . ?
C020 N00F N00R N01F 179.4(9) . . . . ?
C020 N00F C013 C01R -179.5(10) . . . . ?
C020 C01I C022 C01K -2.6(14) . . . . ?
C020 C01I C022 C032 179.3(9) . . . . ?
C022 C01I C020 N00F 178.8(9) . . . . ?
C022 C01I C020 C02C -4.7(15) . . . . ?
C024 C00X C01N C01T 166.2(9) . . . . ?
C024 C00X C01N C01W -6.1(14) . . . . ?
C024 C00X O1 C04O 104.1(15) . . . . ?
C025 C02B C03M C039 2.2(17) . . . . ?
C026 N00M N00O N00H 0.1(10) . . . . ?
C026 C014 C03D C04A 175.9(9) . . . . ?
C026 C014 C03T C031 -177.0(9) . . . . ?
C027 C03I C047 C03L -0.1(17) . . . . ?
C027 C03P C040 C03L 1.1(16) . . . . ?
C028 C012 C01W C01N 6.8(14) . . . . ?
C028 C012 C03H C044 -47.4(12) . . . . ?
C028 C012 C03H C049 73.0(12) . . . . ?
C028 C012 C03H C04E -169.3(9) . . . . ?
C028 C024 C03Z C01L -105.6(10) . . . . ?
C029 C01S C01U N00J -175.6(8) . . . . ?
C029 C01S C01U C037 3.0(14) . . . . ?
C029 C02Q C02R C017 -69.6(12) . . . . ?
C029 C02Q C02R C036 98.9(11) . . . . ?
C02B C01Y N01Z N01G 173.8(10) . . . . ?
C02B C025 C041 C03R 0.7(17) . . . . ?
C02C C00T C015 C01C 117.8(10) . . . . ?
C02C C00T C01K O006 177.4(8) . . . . ?
C02C C00T C01K C022 -9.8(13) . . . . ?
C02D C01X C030 O003 -2.7(13) . . . . ?
C02D C01X C030 C029 173.0(9) . . . . ?
C02D C01X C037 C01U -172.4(9) . . . . ?
C02E S001 N00L C035 -74.1(9) . . . . ?
C02E C011 C03K C02K -177.8(9) . . . . ?
C02E C02A C03Q C02I 3.5(15) . . . . ?
C02F S002 N00G C01P -76.1(8) . . . . ?
C02F C02W C03W C02X -4.4(15) . . . . ?
C02G C016 C018 C00U -3.1(13) . . . . ?
C02G C016 C018 C032 177.0(8) . . . . ?
C02I C00Y C010 N00K -9.8(13) . . . . ?
C02I C00Y C010 C02S 167.5(9) . . . . ?
C02I C00Y C011 C02E 7.9(13) . . . . ?
C02I C00Y C011 C03K -170.4(9) . . . . ?
C02J C02O C03B C03Y 61.1(11) . . . . ?
C02L N00H N00O N00M 0.3(9) . . . . ?
C02L N00H C00S C00U 29.6(14) . . . . ?
C02L N00H C00S C02T -147.6(9) . . . . ?
C02M C02N C036 C02R 0.6(15) . . . . ?
C02M C02N C045 C04F -134.1(12) . . . . ?
C02M C02N C045 C04L -17.3(15) . . . . ?
C02M C02N C045 C0B 115.2(16) . . . . ?
C02M C02N C045 C0A 88(2) . . . . ?
C02N C02M C03Y C017 -0.2(15) . . . . ?
C02N C02M C03Y C03B 172.4(9) . . . . ?
C02O C00W C03X C023 3.4(13) . . . . ?
C02O C00W C03X C02U -172.9(8) . . . . ?
C02O C02J C035 N00L 176.2(8) . . . . ?
C02O C02J C035 C023 2.9(14) . . . . ?
C02O C03B C03Y C017 67.4(11) . . . . ?
C02O C03B C03Y C02M -105.0(11) . . . . ?
C02P O006 C01K C00T -63.5(11) . . . . ?
C02P O006 C01K C022 123.3(9) . . . . ?
C02Q C029 C030 O003 2.5(14) . . . . ?
C02Q C029 C030 C01X -173.3(9) . . . . ?
C02Q C02R C036 C02N -164.8(9) . . . . ?
C02R C017 C03Y C02M 5.5(14) . . . . ?
C02R C017 C03Y C03B -167.3(9) . . . . ?
C02S C02K C03K C011 -4.4(15) . . . . ?
C02T C00S C00U C018 1.1(13) . . . . ?
C02U C01Q C02V C01M -174.5(8) . . . . ?
C02V C01Q C02U C03X 105.7(10) . . . . ?
C02X C01E C01J C01D 172.5(9) . . . . ?
C02X C01E C01J C02F -7.7(14) . . . . ?
C02X C01E C02Y N00N 8.7(14) . . . . ?
C02X C01E C02Y C021 -169.6(10) . . . . ?
C02Y C01E C01J C01D -5.9(14) . . . . ?
C02Y C01E C01J C02F 174.0(9) . . . . ?
C02Y C01E C02X C03W -176.6(9) . . . . ?
C02Y C021 C03N C01D -1.7(17) . . . . ?
C02Z O004 C00Q C01C 97.4(10) . . . . ?
C02Z O004 C00Q C01L -87.1(10) . . . . ?
C030 O003 C01V C04G -178.3(9) . . . . ?
C030 C01X C02D C019 -116.3(10) . . . . ?
C030 C01X C037 C01U 1.2(14) . . . . ?
C030 C029 C02Q C02R 131.6(10) . . . . ?
C031 C043 C04A C03D 1.1(17) . . . . ?
C033 N00K C010 C00Y -67.5(11) . . . . ?
C033 N00K C010 C02S 115.5(11) . . . . ?
C034 C03F C03S C03O 0.7(17) . . . . ?
C035 C023 C03X C00W 1.2(14) . . . . ?
C035 C023 C03X C02U 177.7(8) . . . . ?
C035 C02J C02O C00W 1.8(14) . . . . ?
C035 C02J C02O C03B -176.3(8) . . . . ?
C036 C02N C045 C04F 48.4(14) . . . . ?
C036 C02N C045 C04L 165.3(10) . . . . ?
C036 C02N C045 C0B -62.3(17) . . . . ?
C036 C02N C045 C0A -89(2) . . . . ?
C037 C01X C02D C019 57.0(11) . . . . ?
C037 C01X C030 O003 -176.1(8) . . . . ?
C037 C01X C030 C029 -0.4(14) . . . . ?
C038 N00P N01B N00J -0.4(10) . . . . ?
C038 C027 C03I C047 -177.5(10) . . . . ?
C038 C027 C03P C040 177.0(9) . . . . ?
C039 C03R C041 C025 0.3(18) . . . . ?
C03C C03O C03S C03F -0.3(19) . . . . ?
C03D C014 C026 N00M 156.9(9) . . . . ?
C03D C014 C026 C02L -25.8(15) . . . . ?
C03D C014 C03T C031 1.5(15) . . . . ?
C03E C034 C03F C03S -1.2(16) . . . . ?
C03E C03C C03O C03S 0.3(19) . . . . ?
C03F C034 C03E C01R 179.4(10) . . . . ?
C03F C034 C03E C03C 1.3(16) . . . . ?
C03G O007 C00W C02O -97.9(10) . . . . ?
C03G O007 C00W C03X 84.9(10) . . . . ?
C03H C012 C01W C01N -178.8(9) . . . . ?
C03H C012 C028 C024 -178.9(9) . . . . ?
C03I C027 C038 N00P -30.8(14) . . . . ?
C03I C027 C038 C01O 144.5(11) . . . . ?
C03I C027 C03P C040 -1.1(15) . . . . ?
C03J O00B C016 C018 -100.2(9) . . . . ?
C03J O00B C016 C02G 78.6(10) . . . . ?
C03K C011 C02E S001 -1.4(13) . . . . ?
C03K C011 C02E C02A 172.2(9) . . . . ?
C03K C02K C02S C010 1.3(16) . . . . ?
C03M C039 C03R C041 0.0(19) . . . . ?
C03N C01D C01J C01E -0.8(15) . . . . ?
C03N C01D C01J C02F 179.4(10) . . . . ?
C03N C021 C02Y N00N 176.9(10) . . . . ?
C03N C021 C02Y C01E -5.0(15) . . . . ?
C03O C03C C03E C01R -179.0(11) . . . . ?
C03O C03C C03E C034 -0.9(17) . . . . ?
C03P C027 C038 N00P 151.0(10) . . . . ?
C03P C027 C038 C01O -33.7(16) . . . . ?
C03P C027 C03I C047 0.7(15) . . . . ?
C03Q C02A C02E S001 174.5(8) . . . . ?
C03Q C02A C02E C011 0.5(14) . . . . ?
C03R C039 C03M C02B -1.3(19) . . . . ?
C03T C014 C026 N00M -24.7(14) . . . . ?
C03T C014 C026 C02L 152.6(10) . . . . ?
C03T C014 C03D C04A -2.5(14) . . . . ?
C03T C031 C043 C04A -2.1(17) . . . . ?
C03U C1 C4 O00D -179(2) . . . . ?
C03X C00W C02O C02J -4.9(14) . . . . ?
C03X C00W C02O C03B 173.1(8) . . . . ?
C03X C023 C035 N00L -177.5(8) . . . . ?
C03X C023 C035 C02J -4.4(14) . . . . ?
C03Y C017 C02R C02Q 161.6(9) . . . . ?
C03Y C017 C02R C036 -7.4(14) . . . . ?
C03Y C02M C02N C036 -2.7(15) . . . . ?
C03Y C02M C02N C045 179.6(9) . . . . ?
C03Z C024 C028 C012 166.5(9) . . . . ?
C040 C03L C047 C03I 0.1(17) . . . . ?
C041 C025 C02B C01Y 176.6(10) . . . . ?
C041 C025 C02B C03M -1.9(16) . . . . ?
C043 C031 C03T C014 0.8(17) . . . . ?
C045 C02N C036 C02R 178.2(10) . . . . ?
C046 N00K C010 C00Y 163.8(8) . . . . ?
C046 N00K C010 C02S -13.3(14) . . . . ?
C047 C03L C040 C03P -0.5(17) . . . . ?
C048 N00N C02Y C01E 71.4(12) . . . . ?
C048 N00N C02Y C021 -110.4(12) . . . . ?
C04B O00C C017 C02R -74.1(11) . . . . ?
C04B O00C C017 C03Y 112.4(10) . . . . ?
C04D N00N C02Y C01E -162.1(9) . . . . ?
C04D N00N C02Y C021 16.1(15) . . . . ?
C04J O00D C00Z C019 87.1(14) . . . . ?
C04J O00D C00Z C01Q -101.1(14) . . . . ?
C04Q C04O O1 C00X -99(2) . . . . ?
C4 O00D C00Z C019 112.3(19) . . . . ?
C4 O00D C00Z C01Q -76(2) . . . . ?
O1 C00X C01N C01T -5.0(14) . . . . ?
O1 C00X C01N C01W -177.3(10) . . . . ?
O1 C00X C024 C028 179.0(11) . . . . ?
O1 C00X C024 C03Z 8.8(15) . . . . ?
O1 C04O C04Q C7 -168.2(17) . . . . ?
C6 O0 C00X C01N -100(3) . . . . ?
C6 O0 C00X C024 81(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
