# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q4helq4_a
_database_code_depnum_ccdc_archive 'CCDC 2304953'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2023-10-31 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_q4helq4_a           
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: large structure and poor diffracting crystals
;
_vrf_PLAT080_q4helq4_a           
;
PROBLEM: Maximum Shift/Error ............................       0.39 Why ?
RESPONSE: large structure with disordered side chains
;
_vrf_PLAT413_q4helq4_a           
;
PROBLEM: Short Inter XH3 .. XHn     H8       ..H02Y     .       1.84 Ang.
RESPONSE: large structure with disordered side chains
;
_vrf_PLAT220_q4helq4_a           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.4 Ratio
RESPONSE: large disordered structure 
;
_vrf_PLAT230_q4helq4_a           
;
PROBLEM: Hirshfeld Test Diff for    C03T     --C042     .        7.2 s.u.
RESPONSE: large structure with disordered side chains
;
_vrf_PLAT242_q4helq4_a           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       O00T Check
RESPONSE: large structure with disordered side chains
;
_vrf_PLAT340_q4helq4_a           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01242 Ang.
RESPONSE: large structure with disordered side chains
;
_vrf_PLAT413_q4helq4_a_2         
;
PROBLEM: Short Inter XH3 .. XHn     H8       ..H026     .       1.96 Ang.
RESPONSE: large structure with disordered side chains
;
# Added during the CSD deposition process: Tuesday 31 October 2023 05:08 PM
# end Validation Reply Form

_audit_creation_date             2023-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec141 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
b.kauffmann@iecb.u-bordeaux.fr
_chemical_name_common            ?
_chemical_name_systematic        q4helq4
_chemical_formula_moiety         
'C136 H132 N16 O20, 1[H20], 9[H2O], 1[H2O], 1[H20]'
_chemical_formula_sum            'C136 H132 N16 O20'
_chemical_formula_weight         2310.57
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.1672(2)
_cell_length_b                   23.1965(4)
_cell_length_c                   19.4276(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.664(2)
_cell_angle_gamma                90
_cell_volume                     6384.05(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10457
_cell_measurement_temperature    120
_cell_measurement_theta_max      71.7040
_cell_measurement_theta_min      3.1390
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2440
_exptl_crystal_preparation       'liquid liquid diffusion'
_exptl_crystal_recrystallization_method CHCl3/nHexane
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33246
_diffrn_reflns_point_group_measured_fraction_full 0.749
_diffrn_reflns_point_group_measured_fraction_max 0.740
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.057
_diffrn_reflns_theta_min         3.119
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku FRX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.476
_reflns_Friedel_fraction_full    0.501
_reflns_Friedel_fraction_max     0.490
_reflns_number_gt                14603
_reflns_number_total             17952
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 4058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1521
_refine_ls_number_reflns         17952
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.386
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2498
_refine_ls_wR_factor_ref         0.2657
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C04C-C1
 1.54 with sigma of 0.02
 C1AA-C1
 1.54 with sigma of 0.02
 C1-C04M
 1.54 with sigma of 0.02
 C04M-C04C
 2.8 with sigma of 0.02
 C1AA-C1 = C1-C04M
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C04M) = Uanis(C1AA) = Uanis(C1) = Uanis(C04C) = Uanis(O02S)
Uanis(C0AA) = Uanis(C04L) = Uanis(C04I) = Uanis(C044) = Uanis(O00Y)
4. Rigid body (RIGU) restrains
 C1AA, C1, C04M, C04C, O02S, C043
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C1AA, C1, C04M, C04C, O02S
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C04L, C0AA, C04I, C044, O00Y
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C04N, C047, C04K, C03F, O00B
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
5.a Ternary CH refined with riding coordinates:
 C03J(H03O), C03M(H03R), C03V(H03Z), C03Z(H3), C047(H047), C04A(H04K),
 C04I(H4), C1(H1A)
5.b Secondary CH2 refined with riding coordinates:
 C035(H03D,H03E), C03F(H03H,H03I), C03H(H03J,H03K), C03L(H03P,H03Q), C03S(H03V,
 H03W), C040(H04A,H04B), C044(H04C,H04D), C04C(H04O,H04P)
5.c Aromatic/amide H refined with riding coordinates:
 N009(H009), N00A(H00A), N00G(H00G), N00K(H00K), N00N(H00N), N00O(H00O),
 N00Z(H00Z), C019(H019), C01C(H01C), N01J(H01J), C01S(H01S), C021(H021),
 C023(H023), C024(H024), C026(H026), C028(H028), C029(H029), C02A(H02A),
 C02F(H02F), C02G(H02G), C02I(H02I), C02K(H02K), C02N(H02N), C02O(H02O),
 C02P(H02P), C02R(H02R), C02T(H02T), C02V(H02V), C02W(H02W), C02X(H02X),
 C02Y(H02Y), C02Z(H02Z), C030(H030), C034(H034), C036(H036), C03D(H03F),
 C03E(H03G), C03N(H03S), C03Q(H03T), C03R(H03U), C03T(H03X), C03U(H03Y),
 C03W(H03), C03X(H1), C041(H041), C042(H042), C045(H045), C046(H046)
5.d Idealised Me refined as rotating group:
 C032(H03A,H03B,H03C), C03I(H03L,H03M,H03N), C03Y(H2,H,HA), C048(H04E,H04F,
 H04G), C049(H04H,H04I,H04J), C04B(H04L,H04M,H04N), C04D(H04Q,H04R,H04S),
 C04E(H04T,H04U,H04V), C04F(H04W,H04X,H04Y), C04G(H04Z,HB,HC), C04H(H04,HD,HE),
 C04J(H5,HF,HG), C04K(H6,HH,HI), C04L(H7,HJ,HK), C04M(H8,HL,HM), C04N(H9,HN,HO),
  C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC)
;
_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 1.0226(4) 0.4797(2) 1.0122(3) 0.0640(12) Uani 1 1 d . . . . .
O002 O 0.7188(4) 0.5370(2) 0.4818(2) 0.0582(11) Uani 1 1 d . . . . .
O003 O 0.3499(3) 0.6487(2) 0.6556(2) 0.0570(11) Uani 1 1 d . . . . .
O004 O 0.4004(4) 0.5690(2) 0.4137(2) 0.0697(14) Uani 1 1 d . . . . .
O005 O 0.5075(3) 0.3037(2) 0.6393(2) 0.0570(11) Uani 1 1 d . . . . .
O006 O 0.5533(4) 0.5988(2) 0.8811(2) 0.0671(13) Uani 1 1 d . . . . .
O007 O 0.5417(4) 0.7677(2) 0.7206(3) 0.0660(13) Uani 1 1 d . . . . .
O008 O 0.7428(3) 0.2489(2) 0.8276(2) 0.0589(11) Uani 1 1 d . . . . .
N009 N 0.6350(3) 0.5444(2) 0.5801(2) 0.0423(10) Uani 1 1 d . . . . .
H009 H 0.610593 0.524206 0.613905 0.051 Uiso 1 1 calc R U . . .
N00A N 0.4644(3) 0.3997(2) 0.6405(3) 0.0464(11) Uani 1 1 d . . . . .
H00A H 0.450387 0.427235 0.669798 0.056 Uiso 1 1 calc R U . . .
O00B O 0.5420(4) 0.2723(2) 0.9022(2) 0.0672(12) Uani 1 1 d . . . . .
O00C O 1.0950(4) 0.7263(3) 0.7593(3) 0.0728(14) Uani 1 1 d . . . . .
N00D N 0.4075(3) 0.5054(2) 0.6133(2) 0.0377(9) Uani 1 1 d . . . . .
N00E N 0.5879(3) 0.5916(2) 0.7007(2) 0.0418(10) Uani 1 1 d . . . . .
N00F N 0.5283(3) 0.4109(2) 0.7667(2) 0.0449(11) Uani 1 1 d . . . . .
N00G N 0.7972(3) 0.3404(2) 0.8409(2) 0.0471(11) Uani 1 1 d . . . . .
H00G H 0.823182 0.368648 0.817602 0.056 Uiso 1 1 calc R U . . .
O00H O 1.1486(3) 0.4777(3) 0.6868(3) 0.0715(15) Uani 1 1 d . . . . .
N00I N 0.8033(3) 0.4480(2) 0.8851(3) 0.0457(11) Uani 1 1 d . . . . .
O00J O 0.7907(4) 0.5979(3) 0.8631(4) 0.0809(16) Uani 1 1 d . . . . .
N00K N 0.3472(3) 0.5677(2) 0.7204(2) 0.0460(11) Uani 1 1 d . . . . .
H00K H 0.351379 0.530013 0.716739 0.055 Uiso 1 1 calc R U . . .
N00L N 0.3136(3) 0.4890(3) 0.8173(3) 0.0540(13) Uani 1 1 d . . . . .
O00M O 1.1000(4) 0.2652(3) 1.0105(4) 0.0851(18) Uani 1 1 d . . . . .
N00N N 0.5576(3) 0.5197(2) 0.8117(3) 0.0462(11) Uani 1 1 d . . . . .
H00N H 0.560729 0.508498 0.768473 0.055 Uiso 1 1 calc R U . . .
N00O N 1.0378(4) 0.5014(3) 0.8996(3) 0.0525(13) Uani 1 1 d . . . . .
H00O H 1.040953 0.484941 0.858886 0.063 Uiso 1 1 calc R U . . .
O00P O 0.2655(4) 0.5362(4) 1.0190(2) 0.106(3) Uani 1 1 d . . . . .
C00Q C 0.7660(4) 0.2951(3) 0.8029(3) 0.0456(13) Uani 1 1 d . . . . .
N00R N 1.0845(3) 0.5485(3) 0.7810(3) 0.0527(13) Uani 1 1 d . . . . .
O00S O 1.1531(4) 0.5480(3) 0.6089(3) 0.093(2) Uani 1 1 d . . . . .
O00T O 0.3005(4) 0.3778(3) 0.7784(4) 0.0841(17) Uani 1 1 d . . . . .
C00U C 0.4167(4) 0.4911(3) 0.4891(3) 0.0486(14) Uani 1 1 d . . . . .
C00V C 0.7279(3) 0.3774(3) 0.6357(3) 0.0401(12) Uani 1 1 d . . . . .
C00W C 0.7627(3) 0.3085(3) 0.7272(3) 0.0426(12) Uani 1 1 d . . . . .
C00X C 0.4977(4) 0.3503(3) 0.6690(3) 0.0474(14) Uani 1 1 d . . . . .
O00Y O 0.7852(8) 0.4891(4) 1.0919(4) 0.141(2) Uani 1 1 d . . . . .
N00Z N 0.8371(4) 0.5264(3) 0.7897(3) 0.0563(13) Uani 1 1 d . . . . .
H00Z H 0.847438 0.489021 0.789000 0.068 Uiso 1 1 calc R U . . .
C010 C 0.5412(3) 0.4183(3) 0.8362(3) 0.0426(13) Uani 1 1 d . . . . .
C011 C 0.6846(4) 0.5144(3) 0.5326(3) 0.0441(12) Uani 1 1 d . . . . .
C012 C 0.4228(4) 0.4708(3) 0.5585(3) 0.0408(12) Uani 1 1 d . . . . .
C013 C 0.7988(4) 0.4060(3) 0.9342(3) 0.0466(14) Uani 1 1 d . . . . .
N014 N 0.9138(3) 0.4630(3) 0.6930(3) 0.0590(15) Uani 1 1 d . . . . .
C015 C 0.7900(4) 0.2664(3) 0.6761(3) 0.0463(13) Uani 1 1 d . . . . .
C016 C 1.0287(4) 0.4655(3) 0.9525(4) 0.0540(16) Uani 1 1 d . . . . .
C017 C 0.5674(4) 0.6150(3) 0.7619(3) 0.0429(12) Uani 1 1 d . . . . .
C018 C 0.7423(4) 0.3350(3) 0.5849(3) 0.0420(12) Uani 1 1 d . . . . .
C019 C 0.7058(4) 0.4345(3) 0.6171(3) 0.0400(12) Uani 1 1 d . . . . .
H019 H 0.696126 0.461895 0.652709 0.048 Uiso 1 1 calc R U . . .
N01A N 1.0257(3) 0.3907(3) 0.8673(3) 0.0592(15) Uani 1 1 d . . . . .
O01B O 0.2841(5) 0.3497(4) 0.8871(4) 0.115(3) Uani 1 1 d . . . . .
C01C C 0.7381(3) 0.3625(3) 0.7063(3) 0.0378(11) Uani 1 1 d . . . . .
H01C H 0.727206 0.391206 0.740086 0.045 Uiso 1 1 calc R U . . .
C01D C 1.0700(4) 0.6467(3) 0.8282(3) 0.0483(14) Uani 1 1 d . . . . .
C01E C 1.0910(4) 0.6686(4) 0.7618(3) 0.0588(17) Uani 1 1 d . . . . .
C01F C 0.5594(4) 0.5771(3) 0.8235(3) 0.0485(14) Uani 1 1 d . . . . .
C01G C 0.4491(4) 0.4130(3) 0.5707(3) 0.0431(12) Uani 1 1 d . . . . .
C01H C 0.7898(4) 0.2830(3) 0.6047(3) 0.0447(13) Uani 1 1 d . . . . .
C01I C 0.6187(4) 0.6038(2) 0.5812(3) 0.0410(12) Uani 1 1 d . . . . .
N01J N 0.9923(4) 0.3671(3) 0.7366(3) 0.0675(18) Uani 1 1 d . . . . .
H01J H 0.980391 0.398858 0.759630 0.081 Uiso 1 1 calc R U . . .
C01K C 0.7938(4) 0.3483(3) 0.9129(3) 0.0486(14) Uani 1 1 d . . . . .
C01L C 0.3834(4) 0.5597(3) 0.6010(3) 0.0437(13) Uani 1 1 d . . . . .
C01M C 0.5179(4) 0.3574(3) 0.7438(3) 0.0433(13) Uani 1 1 d . . . . .
C01N C 0.6976(4) 0.4521(3) 0.5509(3) 0.0422(12) Uani 1 1 d . . . . .
C01O C 0.3596(3) 0.5974(3) 0.6618(3) 0.0407(12) Uani 1 1 d . . . . .
C01P C 0.5945(4) 0.6293(3) 0.6466(3) 0.0398(12) Uani 1 1 d . . . . .
C01Q C 0.5418(4) 0.3719(3) 0.8831(3) 0.0469(14) Uani 1 1 d . . . . .
O01R O 0.9978(4) 0.3336(4) 0.6262(4) 0.102(2) Uani 1 1 d . . . . .
C01S C 0.8257(5) 0.2123(3) 0.6960(4) 0.0554(16) Uani 1 1 d . . . . .
H01S H 0.819855 0.199667 0.742256 0.066 Uiso 1 1 calc R U . . .
C01T C 0.7931(5) 0.4192(4) 1.0048(3) 0.0605(17) Uani 1 1 d . . . . .
C01U C 0.6769(5) 0.3063(3) 0.4687(3) 0.0546(15) Uani 1 1 d . . . . .
C01V C 0.3287(3) 0.5885(3) 0.7862(3) 0.0504(16) Uani 1 1 d . . . . .
C01W C 0.7089(4) 0.3496(3) 0.5158(3) 0.0458(13) Uani 1 1 d . . . . .
C01X C 0.6987(4) 0.4084(3) 0.4973(3) 0.0423(12) Uani 1 1 d . . . . .
C01Y C 0.3980(4) 0.5516(3) 0.4785(3) 0.0490(14) Uani 1 1 d . . . . .
C01Z C 1.0655(4) 0.5865(3) 0.8339(3) 0.0486(14) Uani 1 1 d . . . . .
C020 C 0.8019(4) 0.5018(3) 0.9051(3) 0.0487(14) Uani 1 1 d . . . . .
C021 C 0.3792(4) 0.5844(3) 0.5362(3) 0.0502(14) Uani 1 1 d . . . . .
H021 H 0.363288 0.623945 0.531290 0.060 Uiso 1 1 calc R U . . .
C022 C 0.5803(4) 0.6882(3) 0.6513(3) 0.0481(14) Uani 1 1 d . . . . .
C023 C 0.4295(6) 0.4521(3) 0.4345(3) 0.0627(18) Uani 1 1 d . . . . .
H023 H 0.426115 0.465104 0.388225 0.075 Uiso 1 1 calc R U . . .
C024 C 0.6246(4) 0.6397(3) 0.5243(3) 0.0532(15) Uani 1 1 d . . . . .
H024 H 0.641857 0.624182 0.480946 0.064 Uiso 1 1 calc R U . . .
C025 C 1.0585(4) 0.2892(3) 0.8968(5) 0.070(2) Uani 1 1 d . . . . .
C026 C 0.8815(5) 0.1972(4) 0.5818(4) 0.0677(19) Uani 1 1 d . . . . .
H026 H 0.915113 0.173316 0.550802 0.081 Uiso 1 1 calc R U . . .
C027 C 1.0344(4) 0.3337(3) 0.8485(4) 0.0606(18) Uani 1 1 d . . . . .
C028 C 0.6558(6) 0.3235(4) 0.4024(4) 0.071(2) Uani 1 1 d . . . . .
H028 H 0.634578 0.295308 0.370206 0.085 Uiso 1 1 calc R U . . .
C029 C 0.7903(6) 0.3737(4) 1.0531(4) 0.074(2) Uani 1 1 d . . . . .
H029 H 0.788513 0.382086 1.100957 0.089 Uiso 1 1 calc R U . . .
C02A C 0.5534(4) 0.6736(3) 0.7726(4) 0.0542(16) Uani 1 1 d . . . . .
H02A H 0.540498 0.687825 0.817403 0.065 Uiso 1 1 calc R U . . .
C02B C 0.5582(4) 0.7107(3) 0.7180(3) 0.0535(15) Uani 1 1 d . . . . .
C02C C 0.8470(5) 0.2502(3) 0.5586(3) 0.0587(17) Uani 1 1 d . . . . .
C02D C 0.5365(4) 0.3143(3) 0.8544(3) 0.0556(16) Uani 1 1 d . . . . .
C02E C 0.3134(4) 0.5445(4) 0.8379(3) 0.060(2) Uani 1 1 d . . . . .
C02F C 0.4470(6) 0.3953(4) 0.4485(3) 0.0638(19) Uani 1 1 d . . . . .
H02F H 0.450310 0.368881 0.411326 0.077 Uiso 1 1 calc R U . . .
C02G C 0.4601(4) 0.3747(3) 0.5156(3) 0.0510(14) Uani 1 1 d . . . . .
H02G H 0.476092 0.335531 0.523706 0.061 Uiso 1 1 calc R U . . .
C02H C 0.8085(4) 0.5478(3) 0.8507(4) 0.0553(16) Uani 1 1 d . . . . .
C02I C 0.5496(5) 0.3825(4) 0.9546(4) 0.0615(18) Uani 1 1 d . . . . .
H02I H 0.551569 0.351404 0.986329 0.074 Uiso 1 1 calc R U . . .
C02J C 0.5511(3) 0.4760(3) 0.8619(3) 0.0456(14) Uani 1 1 d . . . . .
C02K C 0.5575(4) 0.4848(3) 0.9303(3) 0.0545(16) Uani 1 1 d . . . . .
H02K H 0.564279 0.522927 0.947652 0.065 Uiso 1 1 calc R U . . .
C02L C 1.0429(4) 0.5613(3) 0.8995(3) 0.0466(13) Uani 1 1 d . . . . .
C02M C 1.0700(5) 0.3072(4) 0.9657(4) 0.067(2) Uani 1 1 d . . . . .
C02N C 1.0589(4) 0.6801(3) 0.8872(3) 0.0549(15) Uani 1 1 d . . . . .
H02N H 1.065216 0.720736 0.883783 0.066 Uiso 1 1 calc R U . . .
C02O C 0.3260(5) 0.6459(4) 0.8041(3) 0.0592(17) Uani 1 1 d . . . . .
H02O H 0.336530 0.674673 0.770315 0.071 Uiso 1 1 calc R U . . .
C02P C 0.7906(5) 0.3034(4) 0.9606(3) 0.0643(18) Uani 1 1 d . . . . .
H02P H 0.788673 0.264187 0.946502 0.077 Uiso 1 1 calc R U . . .
C02Q C 0.2972(4) 0.4481(5) 0.8656(4) 0.071(2) Uani 1 1 d . . . . .
C02R C 1.0395(5) 0.6565(3) 0.9492(3) 0.0581(16) Uani 1 1 d . . . . .
H02R H 1.031938 0.680609 0.988316 0.070 Uiso 1 1 calc R U . . .
O02S O 0.9481(11) 0.5291(8) 0.4972(5) 0.211(4) Uani 1 1 d . . . . .
C02T C 0.5543(5) 0.4373(4) 0.9770(4) 0.069(2) Uani 1 1 d . . . . .
H02T H 0.555449 0.444567 1.025168 0.083 Uiso 1 1 calc R U . . .
C02U C 0.2964(4) 0.5622(5) 0.9052(3) 0.069(2) Uani 1 1 d . . . . .
C02V C 1.0577(5) 0.3625(3) 0.9849(5) 0.0647(19) Uani 1 1 d . . . . .
H02V H 1.062989 0.374074 1.031737 0.078 Uiso 1 1 calc R U . . .
C02W C 0.6822(5) 0.4236(3) 0.4278(3) 0.0568(16) Uani 1 1 d . . . . .
H02W H 0.683518 0.462823 0.413846 0.068 Uiso 1 1 calc R U . . .
C02X C 0.6057(5) 0.6981(3) 0.5301(4) 0.0567(16) Uani 1 1 d . . . . .
H02X H 0.606031 0.721411 0.489959 0.068 Uiso 1 1 calc R U . . .
C02Y C 0.8684(5) 0.1781(4) 0.6490(4) 0.068(2) Uani 1 1 d . . . . .
H02Y H 0.889597 0.140739 0.662117 0.082 Uiso 1 1 calc R U . . .
C02Z C 1.0304(5) 0.5962(3) 0.9558(3) 0.0566(16) Uani 1 1 d . . . . .
H02Z H 1.015708 0.579662 0.999126 0.068 Uiso 1 1 calc R U . . .
C030 C 0.5237(4) 0.3077(3) 0.7851(3) 0.0489(14) Uani 1 1 d . . . . .
H030 H 0.518713 0.270368 0.765170 0.059 Uiso 1 1 calc R U . . .
C031 C 1.0202(4) 0.3204(4) 0.7763(5) 0.070(2) Uani 1 1 d . . . . .
C032 C 0.6515(5) 0.2463(3) 0.4907(4) 0.0621(18) Uani 1 1 d . . . . .
H03A H 0.704237 0.220196 0.481241 0.093 Uiso 1 1 calc R U . . .
H03B H 0.595316 0.233414 0.465207 0.093 Uiso 1 1 calc R U . . .
H03C H 0.638536 0.246032 0.540173 0.093 Uiso 1 1 calc R U . . .
C033 C 0.7907(6) 0.4782(4) 1.0244(4) 0.069(2) Uani 1 1 d . . . . .
C034 C 0.7944(5) 0.5196(4) 0.9742(4) 0.0648(18) Uani 1 1 d . . . . .
H034 H 0.791845 0.559421 0.985653 0.078 Uiso 1 1 calc R U . . .
C035 C 0.3884(7) 0.6297(4) 0.4001(4) 0.070(2) Uani 1 1 d . . . . .
H03D H 0.428369 0.652542 0.432094 0.084 Uiso 1 1 calc R U . . .
H03E H 0.321704 0.640856 0.407132 0.084 Uiso 1 1 calc R U . . .
C036 C 0.6642(6) 0.3804(3) 0.3806(3) 0.0629(19) Uani 1 1 d . . . . .
H036 H 0.657534 0.389583 0.333086 0.075 Uiso 1 1 calc R U . . .
C037 C 1.1064(4) 0.5722(3) 0.7221(3) 0.0541(16) Uani 1 1 d . . . . .
C038 C 1.1385(5) 0.5307(5) 0.6660(4) 0.070(2) Uani 1 1 d . . . . .
C039 C 1.0365(4) 0.4021(3) 0.9323(4) 0.0547(16) Uani 1 1 d . . . . .
C03A C 0.2792(5) 0.5171(6) 0.9549(4) 0.083(3) Uani 1 1 d . . . . .
C03B C 0.8525(4) 0.5550(3) 0.7280(4) 0.0590(17) Uani 1 1 d . . . . .
C03C C 0.2921(5) 0.3885(4) 0.8439(5) 0.071(2) Uani 1 1 d . . . . .
C03D C 0.5865(5) 0.7230(3) 0.5921(4) 0.0591(16) Uani 1 1 d . . . . .
H03F H 0.577342 0.763439 0.595313 0.071 Uiso 1 1 calc R U . . .
C03E C 0.7902(6) 0.3191(4) 1.0316(4) 0.077(2) Uani 1 1 d . . . . .
H03G H 0.789776 0.289315 1.065181 0.093 Uiso 1 1 calc R U . . .
C03F C 0.5340(6) 0.2139(4) 0.8803(4) 0.0722(18) Uani 1 1 d . . . . .
H03H H 0.583644 0.204977 0.846530 0.087 Uiso 1 1 calc R U . . .
H03I H 0.471675 0.207473 0.858069 0.087 Uiso 1 1 calc R U . . .
C03G C 0.8898(4) 0.5185(4) 0.6769(3) 0.0619(19) Uani 1 1 d . . . . .
C03H C 1.1236(8) 0.7525(4) 0.6942(4) 0.086(3) Uani 1 1 d . . . . .
H03J H 1.075165 0.745815 0.657962 0.103 Uiso 1 1 calc R U . . .
H03K H 1.184339 0.736215 0.678782 0.103 Uiso 1 1 calc R U . . .
C03I C 0.8812(5) 0.2712(4) 0.4921(4) 0.072(2) Uani 1 1 d . . . . .
H03L H 0.832337 0.265168 0.456646 0.107 Uiso 1 1 calc R U . . .
H03M H 0.938300 0.249972 0.479591 0.107 Uiso 1 1 calc R U . . .
H03N H 0.895700 0.312392 0.495543 0.107 Uiso 1 1 calc R U . . .
C03J C 0.5061(8) 0.8544(4) 0.7795(5) 0.091(3) Uani 1 1 d . . . . .
H03O H 0.454301 0.862396 0.745460 0.110 Uiso 1 1 calc R U . . .
C03K C 0.9492(5) 0.4291(5) 0.6463(4) 0.081(3) Uani 1 1 d . . . . .
C03L C 0.5186(7) 0.7927(4) 0.7868(4) 0.075(2) Uani 1 1 d . . . . .
H03P H 0.459845 0.775151 0.804265 0.090 Uiso 1 1 calc R U . . .
H03Q H 0.570027 0.784713 0.820412 0.090 Uiso 1 1 calc R U . . .
C03M C 0.4154(8) 0.6418(5) 0.3283(4) 0.088(3) Uani 1 1 d . . . . .
H03R H 0.397476 0.682712 0.318538 0.106 Uiso 1 1 calc R U . . .
C03N C 0.3078(5) 0.6618(4) 0.8720(4) 0.075(2) Uani 1 1 d . . . . .
H03S H 0.305495 0.701532 0.883534 0.090 Uiso 1 1 calc R U . . .
C03O C 0.9808(5) 0.3710(4) 0.6679(4) 0.067(2) Uani 1 1 d . . . . .
C03P C 0.9039(5) 0.5432(5) 0.6083(4) 0.083(3) Uani 1 1 d . . . . .
C03Q C 0.2930(5) 0.6210(5) 0.9229(4) 0.083(3) Uani 1 1 d . . . . .
H03T H 0.280778 0.632560 0.968819 0.100 Uiso 1 1 calc R U . . .
C03R C 1.0294(5) 0.2648(4) 0.7550(6) 0.083(3) Uani 1 1 d . . . . .
H03U H 1.020025 0.254909 0.707987 0.100 Uiso 1 1 calc R U . . .
C03S C 0.2405(7) 0.4953(7) 1.0717(4) 0.124(5) Uani 1 1 d . . . . .
H03V H 0.291177 0.466085 1.075640 0.148 Uiso 1 1 calc R U . . .
H03W H 0.181947 0.475118 1.057203 0.148 Uiso 1 1 calc R U . . .
C03T C 1.0531(6) 0.2219(5) 0.8044(8) 0.110(4) Uani 1 1 d . . . . .
H03X H 1.061151 0.183560 0.788295 0.132 Uiso 1 1 calc R U . . .
C03U C 1.1081(4) 0.6307(4) 0.7085(3) 0.063(2) Uani 1 1 d . . . . .
H03Y H 1.120659 0.644574 0.663470 0.076 Uiso 1 1 calc R U . . .
C03V C 1.1335(12) 0.8159(5) 0.7091(6) 0.119(5) Uani 1 1 d . . . . .
H03Z H 1.150495 0.835445 0.665088 0.143 Uiso 1 1 calc R U . . .
C03W C 0.8317(5) 0.6106(4) 0.7151(5) 0.071(2) Uani 1 1 d . . . . .
H03 H 0.807405 0.634229 0.750645 0.085 Uiso 1 1 calc R U . . .
C03X C 0.2813(4) 0.4608(5) 0.9341(4) 0.075(3) Uani 1 1 d . . . . .
H1 H 0.271933 0.430645 0.966388 0.090 Uiso 1 1 calc R U . . .
C03Y C 0.3602(13) 0.6044(6) 0.2774(4) 0.139(6) Uani 1 1 d . . . . .
H2 H 0.395407 0.568798 0.268598 0.208 Uiso 1 1 calc R U . . .
H H 0.351108 0.625453 0.234073 0.208 Uiso 1 1 calc R U . . .
HA H 0.298528 0.594763 0.296659 0.208 Uiso 1 1 calc R U . . .
C03Z C 0.2256(9) 0.5213(10) 1.1400(5) 0.150(8) Uani 1 1 d . . . . .
H3 H 0.287564 0.537327 1.156138 0.180 Uiso 1 1 calc R U . . .
C040 C 1.1259(6) 0.2813(4) 1.0789(5) 0.089(3) Uani 1 1 d . . . . .
H04A H 1.068338 0.289262 1.105657 0.107 Uiso 1 1 calc R U . . .
H04B H 1.164249 0.316960 1.077784 0.107 Uiso 1 1 calc R U . . .
C041 C 0.8782(7) 0.6023(6) 0.5980(6) 0.107(5) Uani 1 1 d . . . . .
H041 H 0.884348 0.619412 0.553818 0.128 Uiso 1 1 calc R U . . .
C042 C 1.0654(6) 0.2317(4) 0.8737(7) 0.089(3) Uani 1 1 d . . . . .
H042 H 1.077915 0.200941 0.904858 0.106 Uiso 1 1 calc R U . . .
C043 C 0.9357(8) 0.5043(8) 0.5594(5) 0.122(5) Uani 1 1 d . . . . .
C044 C 0.7747(13) 0.5484(7) 1.1159(6) 0.141(2) Uani 1 1 d . . . . .
H04C H 0.830833 0.570813 1.101967 0.169 Uiso 1 1 calc R U . . .
H04D H 0.718858 0.565757 1.092813 0.169 Uiso 1 1 calc R U . . .
C045 C 0.9571(7) 0.4486(7) 0.5747(5) 0.103(4) Uani 1 1 d . . . . .
H045 H 0.976806 0.422844 0.539703 0.124 Uiso 1 1 calc R U . . .
C046 C 0.8454(7) 0.6334(5) 0.6505(6) 0.099(4) Uani 1 1 d . . . . .
H046 H 0.831015 0.672947 0.642938 0.118 Uiso 1 1 calc R U . . .
C047 C 0.5445(8) 0.1764(5) 0.9412(5) 0.096(3) Uani 1 1 d . . . . .
H047 H 0.610247 0.180308 0.959928 0.116 Uiso 1 1 calc R U . . .
C048 C 1.1906(5) 0.4383(5) 0.6392(5) 0.085(3) Uani 1 1 d . . . . .
H04E H 1.159733 0.442214 0.594071 0.128 Uiso 1 1 calc R U . . .
H04F H 1.182760 0.398766 0.656010 0.128 Uiso 1 1 calc R U . . .
H04G H 1.257983 0.446987 0.635155 0.128 Uiso 1 1 calc R U . . .
C049 C 0.5979(13) 0.8816(5) 0.7549(5) 0.120(5) Uani 1 1 d . . . . .
H04H H 0.647318 0.876233 0.789994 0.180 Uiso 1 1 calc R U . . .
H04I H 0.588024 0.922886 0.746910 0.180 Uiso 1 1 calc R U . . .
H04J H 0.617201 0.863133 0.711903 0.180 Uiso 1 1 calc R U . . .
C04A C 1.1804(7) 0.2350(5) 1.1123(7) 0.113(4) Uani 1 1 d . . . . .
H04K H 1.141531 0.198964 1.111302 0.135 Uiso 1 1 calc R U . . .
C04B C 0.4798(12) 0.8794(6) 0.8503(7) 0.135(5) Uani 1 1 d . . . . .
H04L H 0.450276 0.849254 0.878120 0.203 Uiso 1 1 calc R U . . .
H04M H 0.435528 0.911410 0.843906 0.203 Uiso 1 1 calc R U . . .
H04N H 0.536975 0.893283 0.873832 0.203 Uiso 1 1 calc R U . . .
C04C C 0.9726(17) 0.4913(9) 0.4389(8) 0.211(4) Uani 1 1 d D . . . .
H04O H 0.925815 0.460177 0.431418 0.254 Uiso 1 1 calc R U . . .
H04P H 1.036729 0.474662 0.443769 0.254 Uiso 1 1 calc R U . . .
C04D C 1.2194(12) 0.8224(6) 0.7596(5) 0.136(6) Uani 1 1 d . . . . .
H04Q H 1.200477 0.811064 0.806072 0.204 Uiso 1 1 calc R U . . .
H04R H 1.240639 0.862560 0.760072 0.204 Uiso 1 1 calc R U . . .
H04S H 1.271003 0.797461 0.744402 0.204 Uiso 1 1 calc R U . . .
C04E C 0.1607(15) 0.5693(10) 1.1328(6) 0.182(10) Uani 1 1 d . . . . .
H04T H 0.178665 0.592851 1.093231 0.273 Uiso 1 1 calc R U . . .
H04U H 0.163028 0.592864 1.174680 0.273 Uiso 1 1 calc R U . . .
H04V H 0.096468 0.554566 1.125755 0.273 Uiso 1 1 calc R U . . .
C04F C 1.2686(7) 0.2237(5) 1.0772(7) 0.111(4) Uani 1 1 d . . . . .
H04W H 1.255155 0.205924 1.032394 0.167 Uiso 1 1 calc R U . . .
H04X H 1.307550 0.197519 1.105122 0.167 Uiso 1 1 calc R U . . .
H04Y H 1.302492 0.260043 1.070458 0.167 Uiso 1 1 calc R U . . .
C04G C 0.5166(10) 0.6376(7) 0.3196(7) 0.131(5) Uani 1 1 d . . . . .
H04Z H 0.548216 0.666240 0.348873 0.197 Uiso 1 1 calc R U . . .
HB H 0.532077 0.644840 0.271315 0.197 Uiso 1 1 calc R U . . .
HC H 0.537867 0.598881 0.332655 0.197 Uiso 1 1 calc R U . . .
C04H C 1.1969(9) 0.2526(7) 1.1889(6) 0.132(5) Uani 1 1 d . . . . .
H04 H 1.237550 0.286804 1.190889 0.198 Uiso 1 1 calc R U . . .
HD H 1.227499 0.220823 1.213723 0.198 Uiso 1 1 calc R U . . .
HE H 1.136204 0.261387 1.210114 0.198 Uiso 1 1 calc R U . . .
C04I C 0.7642(13) 0.5533(7) 1.1874(7) 0.141(2) Uani 1 1 d . . . . .
H4 H 0.824174 0.541399 1.211075 0.169 Uiso 1 1 calc R U . . .
C04J C 1.0472(18) 0.8459(7) 0.7367(10) 0.186(9) Uani 1 1 d . . . . .
H5 H 1.027941 0.827228 0.779590 0.279 Uiso 1 1 calc R U . . .
HF H 0.995662 0.843322 0.702752 0.279 Uiso 1 1 calc R U . . .
HG H 1.061934 0.886467 0.745697 0.279 Uiso 1 1 calc R U . . .
C04K C 0.5283(14) 0.1106(5) 0.9171(7) 0.143(5) Uani 1 1 d . . . . .
H6 H 0.465889 0.106985 0.895177 0.214 Uiso 1 1 calc R U . . .
HH H 0.531944 0.085131 0.957255 0.214 Uiso 1 1 calc R U . . .
HI H 0.577042 0.099800 0.884170 0.214 Uiso 1 1 calc R U . . .
C04L C 0.6837(12) 0.5174(7) 1.2134(7) 0.141(2) Uani 1 1 d . . . . .
H7 H 0.623718 0.535471 1.200165 0.212 Uiso 1 1 calc R U . . .
HJ H 0.688025 0.514550 1.263659 0.212 Uiso 1 1 calc R U . . .
HK H 0.687033 0.478672 1.193295 0.212 Uiso 1 1 calc R U . . .
C04M C 1.0363(16) 0.5937(9) 0.3917(7) 0.211(4) Uani 1 1 d D . . . .
H8 H 1.001452 0.629976 0.387035 0.317 Uiso 1 1 calc R U . . .
HL H 1.086778 0.592427 0.357684 0.317 Uiso 1 1 calc R U . . .
HM H 1.063723 0.590976 0.438111 0.317 Uiso 1 1 calc R U . . .
C04N C 0.477(2) 0.1932(9) 0.9954(12) 0.277(16) Uani 1 1 d . . . . .
H9 H 0.471407 0.161776 1.028742 0.416 Uiso 1 1 calc R U . . .
HN H 0.415462 0.201231 0.974398 0.416 Uiso 1 1 calc R U . . .
HO H 0.500569 0.227895 1.018943 0.416 Uiso 1 1 calc R U . . .
C2 C 0.2844(12) 0.3195(9) 0.7536(15) 0.239(14) Uani 1 1 d . . . . .
H2A H 0.322319 0.312807 0.712433 0.359 Uiso 1 1 calc R U . . .
H2B H 0.217406 0.314524 0.742026 0.359 Uiso 1 1 calc R U . . .
H2C H 0.302751 0.291870 0.789449 0.359 Uiso 1 1 calc R U . . .
C3 C 0.1934(14) 0.4834(10) 1.1914(7) 0.182(9) Uani 1 1 d . . . . .
H3A H 0.164270 0.505710 1.228433 0.274 Uiso 1 1 calc R U . . .
H3B H 0.246754 0.461346 1.210103 0.274 Uiso 1 1 calc R U . . .
H3C H 0.146645 0.456943 1.171452 0.274 Uiso 1 1 calc R U . . .
C0AA C 0.7383(12) 0.6124(6) 1.2091(7) 0.141(2) Uani 1 1 d . . . . .
H0AA H 0.692776 0.610233 1.246622 0.212 Uiso 1 1 calc R U . . .
H0AB H 0.710030 0.633082 1.170067 0.212 Uiso 1 1 calc R U . . .
H0AC H 0.794996 0.632820 1.225070 0.212 Uiso 1 1 calc R U . . .
C1 C 0.9667(16) 0.5414(9) 0.3792(7) 0.211(4) Uani 1 1 d D . . . .
H1A H 0.900479 0.556176 0.375849 0.254 Uiso 1 1 calc R U . . .
C1AA C 0.9942(16) 0.5154(10) 0.3103(7) 0.211(4) Uani 1 1 d D . . . .
H1AA H 0.966250 0.476951 0.305675 0.317 Uiso 1 1 calc R U . . .
H1AB H 1.063131 0.512410 0.308065 0.317 Uiso 1 1 calc R U . . .
H1AC H 0.971085 0.540159 0.272893 0.317 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C016 1.210(8) . ?
O002 C011 1.224(7) . ?
O003 C01O 1.204(8) . ?
O004 C01Y 1.323(7) . ?
O004 C035 1.443(10) . ?
O005 C00X 1.236(8) . ?
O006 C01F 1.231(7) . ?
O007 C02B 1.345(8) . ?
O007 C03L 1.453(9) . ?
O008 C00Q 1.222(8) . ?
N009 H009 0.8800 . ?
N009 C011 1.358(8) . ?
N009 C01I 1.398(8) . ?
N00A H00A 0.8800 . ?
N00A C00X 1.354(8) . ?
N00A C01G 1.406(7) . ?
O00B C02D 1.348(8) . ?
O00B C03F 1.423(11) . ?
O00C C01E 1.340(10) . ?
O00C C03H 1.464(9) . ?
N00D C012 1.353(7) . ?
N00D C01L 1.325(8) . ?
N00E C017 1.342(7) . ?
N00E C01P 1.372(7) . ?
N00F C010 1.371(7) . ?
N00F C01M 1.324(8) . ?
N00G H00G 0.8800 . ?
N00G C00Q 1.355(8) . ?
N00G C01K 1.411(8) . ?
O00H C038 1.301(11) . ?
O00H C048 1.434(9) . ?
N00I C013 1.366(8) . ?
N00I C020 1.307(9) . ?
O00J C02H 1.214(9) . ?
N00K H00K 0.8800 . ?
N00K C01O 1.343(8) . ?
N00K C01V 1.394(7) . ?
N00L C02E 1.350(11) . ?
N00L C02Q 1.356(10) . ?
O00M C02M 1.370(9) . ?
O00M C040 1.424(11) . ?
N00N H00N 0.8800 . ?
N00N C01F 1.351(9) . ?
N00N C02J 1.410(8) . ?
N00O H00O 0.8800 . ?
N00O C016 1.330(9) . ?
N00O C02L 1.391(9) . ?
O00P C03A 1.338(11) . ?
O00P C03S 1.442(14) . ?
C00Q C00W 1.503(8) . ?
N00R C01Z 1.383(8) . ?
N00R C037 1.311(9) . ?
O00S C038 1.200(10) . ?
O00T C03C 1.303(11) . ?
O00T C2 1.45(2) . ?
C00U C012 1.430(8) . ?
C00U C01Y 1.442(10) . ?
C00U C023 1.407(9) . ?
C00V C018 1.410(8) . ?
C00V C019 1.407(8) . ?
C00V C01C 1.420(8) . ?
C00W C015 1.449(8) . ?
C00W C01C 1.360(8) . ?
C00X C01M 1.486(8) . ?
O00Y C033 1.338(10) . ?
O00Y C044 1.462(16) . ?
N00Z H00Z 0.8800 . ?
N00Z C02H 1.350(9) . ?
N00Z C03B 1.389(9) . ?
C010 C01Q 1.410(8) . ?
C010 C02J 1.437(9) . ?
C011 C01N 1.497(9) . ?
C012 C01G 1.411(9) . ?
C013 C01K 1.402(10) . ?
C013 C01T 1.409(9) . ?
N014 C03G 1.368(11) . ?
N014 C03K 1.306(11) . ?
C015 C01H 1.441(9) . ?
C015 C01S 1.405(9) . ?
C016 C039 1.525(10) . ?
C017 C01F 1.490(9) . ?
C017 C02A 1.391(9) . ?
C018 C01H 1.431(9) . ?
C018 C01W 1.457(7) . ?
C019 H019 0.9500 . ?
C019 C01N 1.353(8) . ?
N01A C027 1.378(9) . ?
N01A C039 1.297(9) . ?
O01B C03C 1.236(11) . ?
C01C H01C 0.9500 . ?
C01D C01E 1.422(9) . ?
C01D C01Z 1.402(10) . ?
C01D C02N 1.393(9) . ?
C01E C03U 1.381(10) . ?
C01G C02G 1.400(8) . ?
C01H C02C 1.433(8) . ?
C01I C01P 1.447(8) . ?
C01I C024 1.389(9) . ?
N01J H01J 0.8800 . ?
N01J C031 1.385(11) . ?
N01J C03O 1.346(10) . ?
C01K C02P 1.396(10) . ?
C01L C01O 1.512(8) . ?
C01L C021 1.384(8) . ?
C01M C030 1.407(9) . ?
C01N C01X 1.455(8) . ?
C01P C022 1.384(9) . ?
C01Q C02D 1.450(10) . ?
C01Q C02I 1.414(9) . ?
O01R C03O 1.213(9) . ?
C01S H01S 0.9500 . ?
C01S C02Y 1.357(10) . ?
C01T C029 1.412(12) . ?
C01T C033 1.423(12) . ?
C01U C01W 1.429(8) . ?
C01U C028 1.378(10) . ?
C01U C032 1.503(11) . ?
C01V C02E 1.451(10) . ?
C01V C02O 1.376(11) . ?
C01W C01X 1.417(9) . ?
C01X C02W 1.412(8) . ?
C01Y C021 1.382(9) . ?
C01Z C02L 1.442(9) . ?
C020 C02H 1.506(10) . ?
C020 C034 1.409(10) . ?
C021 H021 0.9500 . ?
C022 C02B 1.435(9) . ?
C022 C03D 1.406(10) . ?
C023 H023 0.9500 . ?
C023 C02F 1.365(11) . ?
C024 H024 0.9500 . ?
C024 C02X 1.385(10) . ?
C025 C027 1.433(11) . ?
C025 C02M 1.408(12) . ?
C025 C042 1.412(13) . ?
C026 H026 0.9500 . ?
C026 C02C 1.398(11) . ?
C026 C02Y 1.393(11) . ?
C027 C031 1.448(12) . ?
C028 H028 0.9500 . ?
C028 C036 1.393(12) . ?
C029 H029 0.9500 . ?
C029 C03E 1.334(13) . ?
C02A H02A 0.9500 . ?
C02A C02B 1.367(10) . ?
C02C C03I 1.468(11) . ?
C02D C030 1.365(9) . ?
C02E C02U 1.393(10) . ?
C02F H02F 0.9500 . ?
C02F C02G 1.399(9) . ?
C02G H02G 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C02T 1.344(12) . ?
C02J C02K 1.348(8) . ?
C02K H02K 0.9500 . ?
C02K C02T 1.430(11) . ?
C02L C02Z 1.373(9) . ?
C02M C02V 1.349(11) . ?
C02N H02N 0.9500 . ?
C02N C02R 1.354(10) . ?
C02O H02O 0.9500 . ?
C02O C03N 1.395(10) . ?
C02P H02P 0.9500 . ?
C02P C03E 1.427(11) . ?
C02Q C03C 1.448(14) . ?
C02Q C03X 1.384(12) . ?
C02R H02R 0.9500 . ?
C02R C02Z 1.412(11) . ?
O02S C043 1.351(15) . ?
O02S C04C 1.48(2) . ?
C02T H02T 0.9500 . ?
C02U C03A 1.447(13) . ?
C02U C03Q 1.407(14) . ?
C02V H02V 0.9500 . ?
C02V C039 1.404(10) . ?
C02W H02W 0.9500 . ?
C02W C036 1.380(9) . ?
C02X H02X 0.9500 . ?
C02X C03D 1.366(10) . ?
C02Y H02Y 0.9500 . ?
C02Z H02Z 0.9500 . ?
C030 H030 0.9500 . ?
C031 C03R 1.361(12) . ?
C032 H03A 0.9800 . ?
C032 H03B 0.9800 . ?
C032 H03C 0.9800 . ?
C033 C034 1.371(12) . ?
C034 H034 0.9500 . ?
C035 H03D 0.9900 . ?
C035 H03E 0.9900 . ?
C035 C03M 1.477(11) . ?
C036 H036 0.9500 . ?
C037 C038 1.528(11) . ?
C037 C03U 1.384(11) . ?
C03A C03X 1.366(15) . ?
C03B C03G 1.412(11) . ?
C03B C03W 1.347(11) . ?
C03D H03F 0.9500 . ?
C03E H03G 0.9500 . ?
C03F H03H 0.9900 . ?
C03F H03I 0.9900 . ?
C03F C047 1.476(11) . ?
C03G C03P 1.467(10) . ?
C03H H03J 0.9900 . ?
C03H H03K 0.9900 . ?
C03H C03V 1.505(16) . ?
C03I H03L 0.9800 . ?
C03I H03M 0.9800 . ?
C03I H03N 0.9800 . ?
C03J H03O 1.0000 . ?
C03J C03L 1.448(13) . ?
C03J C049 1.527(18) . ?
C03J C04B 1.542(14) . ?
C03K C03O 1.479(14) . ?
C03K C045 1.468(14) . ?
C03L H03P 0.9900 . ?
C03L H03Q 0.9900 . ?
C03M H03R 1.0000 . ?
C03M C03Y 1.525(16) . ?
C03M C04G 1.449(17) . ?
C03N H03S 0.9500 . ?
C03N C03Q 1.386(14) . ?
C03P C041 1.432(17) . ?
C03P C043 1.388(19) . ?
C03Q H03T 0.9500 . ?
C03R H03U 0.9500 . ?
C03R C03T 1.420(17) . ?
C03S H03V 0.9900 . ?
C03S H03W 0.9900 . ?
C03S C03Z 1.476(17) . ?
C03T H03X 0.9500 . ?
C03T C042 1.375(17) . ?
C03U H03Y 0.9500 . ?
C03V H03Z 1.0000 . ?
C03V C04D 1.562(19) . ?
C03V C04J 1.51(2) . ?
C03W H03 0.9500 . ?
C03W C046 1.378(13) . ?
C03X H1 0.9500 . ?
C03Y H2 0.9800 . ?
C03Y H 0.9800 . ?
C03Y HA 0.9800 . ?
C03Z H3 1.0000 . ?
C03Z C04E 1.45(3) . ?
C03Z C3 1.41(2) . ?
C040 H04A 0.9900 . ?
C040 H04B 0.9900 . ?
C040 C04A 1.470(12) . ?
C041 H041 0.9500 . ?
C041 C046 1.337(18) . ?
C042 H042 0.9500 . ?
C043 C045 1.36(2) . ?
C044 H04C 0.9900 . ?
C044 H04D 0.9900 . ?
C044 C04I 1.403(16) . ?
C045 H045 0.9500 . ?
C046 H046 0.9500 . ?
C047 H047 1.0000 . ?
C047 C04K 1.611(19) . ?
C047 C04N 1.480(19) . ?
C048 H04E 0.9800 . ?
C048 H04F 0.9800 . ?
C048 H04G 0.9800 . ?
C049 H04H 0.9800 . ?
C049 H04I 0.9800 . ?
C049 H04J 0.9800 . ?
C04A H04K 1.0000 . ?
C04A C04F 1.455(16) . ?
C04A C04H 1.557(18) . ?
C04B H04L 0.9800 . ?
C04B H04M 0.9800 . ?
C04B H04N 0.9800 . ?
C04C H04O 0.9900 . ?
C04C H04P 0.9900 . ?
C04C C1 1.644(18) . ?
C04D H04Q 0.9800 . ?
C04D H04R 0.9800 . ?
C04D H04S 0.9800 . ?
C04E H04T 0.9800 . ?
C04E H04U 0.9800 . ?
C04E H04V 0.9800 . ?
C04F H04W 0.9800 . ?
C04F H04X 0.9800 . ?
C04F H04Y 0.9800 . ?
C04G H04Z 0.9800 . ?
C04G HB 0.9800 . ?
C04G HC 0.9800 . ?
C04H H04 0.9800 . ?
C04H HD 0.9800 . ?
C04H HE 0.9800 . ?
C04I H4 1.0000 . ?
C04I C04L 1.50(2) . ?
C04I C0AA 1.48(2) . ?
C04J H5 0.9800 . ?
C04J HF 0.9800 . ?
C04J HG 0.9800 . ?
C04K H6 0.9800 . ?
C04K HH 0.9800 . ?
C04K HI 0.9800 . ?
C04L H7 0.9800 . ?
C04L HJ 0.9800 . ?
C04L HK 0.9800 . ?
C04M H8 0.9800 . ?
C04M HL 0.9800 . ?
C04M HM 0.9800 . ?
C04M C1 1.580(14) . ?
C04N H9 0.9810 . ?
C04N HN 0.9810 . ?
C04N HO 0.9810 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C1 H1A 1.0000 . ?
C1 C1AA 1.522(15) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 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
C01Y O004 C035 118.0(6) . . ?
C02B O007 C03L 117.8(6) . . ?
C011 N009 H009 116.5 . . ?
C011 N009 C01I 127.1(5) . . ?
C01I N009 H009 116.5 . . ?
C00X N00A H00A 115.5 . . ?
C00X N00A C01G 129.1(5) . . ?
C01G N00A H00A 115.5 . . ?
C02D O00B C03F 118.6(6) . . ?
C01E O00C C03H 117.3(6) . . ?
C01L N00D C012 117.7(5) . . ?
C017 N00E C01P 116.0(5) . . ?
C01M N00F C010 117.4(5) . . ?
C00Q N00G H00G 115.6 . . ?
C00Q N00G C01K 128.8(5) . . ?
C01K N00G H00G 115.6 . . ?
C038 O00H C048 116.6(7) . . ?
C020 N00I C013 118.2(5) . . ?
C01O N00K H00K 115.6 . . ?
C01O N00K C01V 128.8(6) . . ?
C01V N00K H00K 115.6 . . ?
C02E N00L C02Q 117.4(7) . . ?
C02M O00M C040 118.8(7) . . ?
C01F N00N H00N 116.9 . . ?
C01F N00N C02J 126.3(5) . . ?
C02J N00N H00N 116.9 . . ?
C016 N00O H00O 115.4 . . ?
C016 N00O C02L 129.2(6) . . ?
C02L N00O H00O 115.4 . . ?
C03A O00P C03S 118.9(11) . . ?
O008 C00Q N00G 123.6(6) . . ?
O008 C00Q C00W 124.1(6) . . ?
N00G C00Q C00W 112.3(5) . . ?
C037 N00R C01Z 115.5(6) . . ?
C03C O00T C2 119.0(13) . . ?
C012 C00U C01Y 117.6(5) . . ?
C023 C00U C012 119.5(6) . . ?
C023 C00U C01Y 123.0(6) . . ?
C018 C00V C019 120.8(5) . . ?
C018 C00V C01C 119.5(5) . . ?
C019 C00V C01C 119.8(5) . . ?
C015 C00W C00Q 121.7(5) . . ?
C01C C00W C00Q 119.2(5) . . ?
C01C C00W C015 119.1(5) . . ?
O005 C00X N00A 126.1(6) . . ?
O005 C00X C01M 122.2(5) . . ?
N00A C00X C01M 111.6(6) . . ?
C033 O00Y C044 119.7(11) . . ?
C02H N00Z H00Z 115.3 . . ?
C02H N00Z C03B 129.3(7) . . ?
C03B N00Z H00Z 115.3 . . ?
N00F C010 C01Q 122.7(6) . . ?
N00F C010 C02J 118.1(5) . . ?
C01Q C010 C02J 119.2(5) . . ?
O002 C011 N009 122.8(6) . . ?
O002 C011 C01N 123.8(6) . . ?
N009 C011 C01N 113.3(5) . . ?
N00D C012 C00U 122.6(5) . . ?
N00D C012 C01G 118.4(5) . . ?
C01G C012 C00U 118.9(5) . . ?
N00I C013 C01K 118.5(5) . . ?
N00I C013 C01T 121.9(6) . . ?
C01K C013 C01T 119.5(6) . . ?
C03K N014 C03G 120.3(7) . . ?
C01H C015 C00W 118.8(6) . . ?
C01S C015 C00W 120.9(6) . . ?
C01S C015 C01H 120.0(6) . . ?
O001 C016 N00O 125.3(7) . . ?
O001 C016 C039 121.0(6) . . ?
N00O C016 C039 113.4(6) . . ?
N00E C017 C01F 119.5(5) . . ?
N00E C017 C02A 124.1(6) . . ?
C02A C017 C01F 116.4(5) . . ?
C00V C018 C01H 118.1(5) . . ?
C00V C018 C01W 115.7(5) . . ?
C01H C018 C01W 126.2(5) . . ?
C00V C019 H019 118.5 . . ?
C01N C019 C00V 123.0(5) . . ?
C01N C019 H019 118.5 . . ?
C039 N01A C027 116.3(7) . . ?
C00V C01C H01C 118.8 . . ?
C00W C01C C00V 122.4(5) . . ?
C00W C01C H01C 118.8 . . ?
C01Z C01D C01E 115.9(6) . . ?
C02N C01D C01E 125.1(7) . . ?
C02N C01D C01Z 118.9(6) . . ?
O00C C01E C01D 113.5(6) . . ?
O00C C01E C03U 126.8(7) . . ?
C03U C01E C01D 119.6(7) . . ?
O006 C01F N00N 123.8(6) . . ?
O006 C01F C017 119.7(6) . . ?
N00N C01F C017 116.5(5) . . ?
N00A C01G C012 114.1(5) . . ?
C02G C01G N00A 125.5(6) . . ?
C02G C01G C012 120.4(5) . . ?
C018 C01H C015 118.7(5) . . ?
C018 C01H C02C 123.1(6) . . ?
C02C C01H C015 117.7(6) . . ?
N009 C01I C01P 117.3(5) . . ?
N009 C01I C024 124.7(5) . . ?
C024 C01I C01P 118.1(6) . . ?
C031 N01J H01J 115.2 . . ?
C03O N01J H01J 115.2 . . ?
C03O N01J C031 129.5(7) . . ?
C013 C01K N00G 114.5(5) . . ?
C02P C01K N00G 124.3(6) . . ?
C02P C01K C013 121.2(6) . . ?
N00D C01L C01O 117.9(5) . . ?
N00D C01L C021 124.5(6) . . ?
C021 C01L C01O 117.6(6) . . ?
N00F C01M C00X 116.8(5) . . ?
N00F C01M C030 124.8(5) . . ?
C030 C01M C00X 118.4(6) . . ?
C019 C01N C011 121.8(5) . . ?
C019 C01N C01X 117.9(6) . . ?
C01X C01N C011 120.3(5) . . ?
O003 C01O N00K 125.1(6) . . ?
O003 C01O C01L 121.4(5) . . ?
N00K C01O C01L 113.4(5) . . ?
N00E C01P C01I 115.5(5) . . ?
N00E C01P C022 124.6(5) . . ?
C022 C01P C01I 119.9(5) . . ?
C010 C01Q C02D 117.0(5) . . ?
C010 C01Q C02I 120.1(6) . . ?
C02I C01Q C02D 122.9(6) . . ?
C015 C01S H01S 120.0 . . ?
C02Y C01S C015 120.0(7) . . ?
C02Y C01S H01S 120.0 . . ?
C013 C01T C029 119.1(8) . . ?
C013 C01T C033 118.2(7) . . ?
C029 C01T C033 122.7(7) . . ?
C01W C01U C032 122.9(6) . . ?
C028 C01U C01W 117.4(7) . . ?
C028 C01U C032 119.0(6) . . ?
N00K C01V C02E 115.0(6) . . ?
C02O C01V N00K 125.0(7) . . ?
C02O C01V C02E 120.0(6) . . ?
C01U C01W C018 121.6(6) . . ?
C01X C01W C018 119.2(5) . . ?
C01X C01W C01U 118.9(5) . . ?
C01W C01X C01N 119.5(5) . . ?
C02W C01X C01N 120.5(6) . . ?
C02W C01X C01W 119.8(5) . . ?
O004 C01Y C00U 115.2(6) . . ?
O004 C01Y C021 127.6(6) . . ?
C021 C01Y C00U 117.2(5) . . ?
N00R C01Z C01D 124.7(6) . . ?
N00R C01Z C02L 116.4(6) . . ?
C01D C01Z C02L 118.9(6) . . ?
N00I C020 C02H 117.8(6) . . ?
N00I C020 C034 124.4(6) . . ?
C034 C020 C02H 117.8(6) . . ?
C01L C021 H021 119.9 . . ?
C01Y C021 C01L 120.2(6) . . ?
C01Y C021 H021 119.9 . . ?
C01P C022 C02B 116.8(6) . . ?
C01P C022 C03D 120.1(6) . . ?
C03D C022 C02B 123.2(6) . . ?
C00U C023 H023 120.2 . . ?
C02F C023 C00U 119.6(6) . . ?
C02F C023 H023 120.2 . . ?
C01I C024 H024 119.7 . . ?
C02X C024 C01I 120.5(6) . . ?
C02X C024 H024 119.7 . . ?
C02M C025 C027 115.7(7) . . ?
C02M C025 C042 125.0(9) . . ?
C042 C025 C027 119.3(9) . . ?
C02C C026 H026 118.9 . . ?
C02Y C026 H026 118.9 . . ?
C02Y C026 C02C 122.2(7) . . ?
N01A C027 C025 122.6(7) . . ?
N01A C027 C031 116.7(7) . . ?
C025 C027 C031 120.7(7) . . ?
C01U C028 H028 118.7 . . ?
C01U C028 C036 122.6(6) . . ?
C036 C028 H028 118.7 . . ?
C01T C029 H029 120.0 . . ?
C03E C029 C01T 120.1(7) . . ?
C03E C029 H029 120.0 . . ?
C017 C02A H02A 120.3 . . ?
C02B C02A C017 119.3(6) . . ?
C02B C02A H02A 120.3 . . ?
O007 C02B C022 115.4(6) . . ?
O007 C02B C02A 125.4(6) . . ?
C02A C02B C022 119.1(6) . . ?
C01H C02C C03I 124.7(7) . . ?
C026 C02C C01H 117.6(7) . . ?
C026 C02C C03I 117.3(6) . . ?
O00B C02D C01Q 113.5(6) . . ?
O00B C02D C030 127.2(7) . . ?
C030 C02D C01Q 119.3(6) . . ?
N00L C02E C01V 117.7(6) . . ?
N00L C02E C02U 124.1(8) . . ?
C02U C02E C01V 118.1(8) . . ?
C023 C02F H02F 118.8 . . ?
C023 C02F C02G 122.5(6) . . ?
C02G C02F H02F 118.8 . . ?
C01G C02G C02F 118.7(6) . . ?
C01G C02G H02G 120.6 . . ?
C02F C02G H02G 120.6 . . ?
O00J C02H N00Z 126.3(7) . . ?
O00J C02H C020 121.5(7) . . ?
N00Z C02H C020 112.2(6) . . ?
C01Q C02I H02I 120.4 . . ?
C02T C02I C01Q 119.2(6) . . ?
C02T C02I H02I 120.4 . . ?
N00N C02J C010 115.9(5) . . ?
C02K C02J N00N 124.7(6) . . ?
C02K C02J C010 119.3(6) . . ?
C02J C02K H02K 119.8 . . ?
C02J C02K C02T 120.5(7) . . ?
C02T C02K H02K 119.7 . . ?
N00O C02L C01Z 114.8(6) . . ?
C02Z C02L N00O 125.4(6) . . ?
C02Z C02L C01Z 119.8(6) . . ?
O00M C02M C025 115.2(7) . . ?
C02V C02M O00M 122.6(8) . . ?
C02V C02M C025 122.1(7) . . ?
C01D C02N H02N 118.9 . . ?
C02R C02N C01D 122.3(7) . . ?
C02R C02N H02N 118.9 . . ?
C01V C02O H02O 120.0 . . ?
C01V C02O C03N 120.1(8) . . ?
C03N C02O H02O 120.0 . . ?
C01K C02P H02P 121.6 . . ?
C01K C02P C03E 116.9(8) . . ?
C03E C02P H02P 121.6 . . ?
N00L C02Q C03C 118.3(7) . . ?
N00L C02Q C03X 123.2(10) . . ?
C03X C02Q C03C 118.4(8) . . ?
C02N C02R H02R 120.0 . . ?
C02N C02R C02Z 120.0(7) . . ?
C02Z C02R H02R 120.0 . . ?
C043 O02S C04C 117.9(16) . . ?
C02I C02T C02K 121.6(7) . . ?
C02I C02T H02T 119.2 . . ?
C02K C02T H02T 119.2 . . ?
C02E C02U C03A 116.4(9) . . ?
C02E C02U C03Q 121.4(8) . . ?
C03Q C02U C03A 122.2(8) . . ?
C02M C02V H02V 121.7 . . ?
C02M C02V C039 116.6(8) . . ?
C039 C02V H02V 121.7 . . ?
C01X C02W H02W 120.6 . . ?
C036 C02W C01X 118.8(7) . . ?
C036 C02W H02W 120.6 . . ?
C024 C02X H02X 119.1 . . ?
C03D C02X C024 121.8(6) . . ?
C03D C02X H02X 119.1 . . ?
C01S C02Y C026 120.6(7) . . ?
C01S C02Y H02Y 119.7 . . ?
C026 C02Y H02Y 119.7 . . ?
C02L C02Z C02R 119.9(6) . . ?
C02L C02Z H02Z 120.0 . . ?
C02R C02Z H02Z 120.0 . . ?
C01M C030 H030 120.8 . . ?
C02D C030 C01M 118.4(7) . . ?
C02D C030 H030 120.8 . . ?
N01J C031 C027 114.2(7) . . ?
C03R C031 N01J 126.8(9) . . ?
C03R C031 C027 118.9(9) . . ?
C01U C032 H03A 109.5 . . ?
C01U C032 H03B 109.5 . . ?
C01U C032 H03C 109.5 . . ?
H03A C032 H03B 109.5 . . ?
H03A C032 H03C 109.5 . . ?
H03B C032 H03C 109.5 . . ?
O00Y C033 C01T 116.4(8) . . ?
O00Y C033 C034 124.7(9) . . ?
C034 C033 C01T 118.9(6) . . ?
C020 C034 H034 120.8 . . ?
C033 C034 C020 118.4(7) . . ?
C033 C034 H034 120.8 . . ?
O004 C035 H03D 109.9 . . ?
O004 C035 H03E 109.9 . . ?
O004 C035 C03M 109.1(7) . . ?
H03D C035 H03E 108.3 . . ?
C03M C035 H03D 109.9 . . ?
C03M C035 H03E 109.9 . . ?
C028 C036 H036 119.9 . . ?
C02W C036 C028 120.1(6) . . ?
C02W C036 H036 119.9 . . ?
N00R C037 C038 115.8(7) . . ?
N00R C037 C03U 125.7(7) . . ?
C03U C037 C038 118.4(7) . . ?
O00H C038 C037 113.9(7) . . ?
O00S C038 O00H 125.7(8) . . ?
O00S C038 C037 120.3(10) . . ?
N01A C039 C016 115.9(6) . . ?
N01A C039 C02V 126.7(7) . . ?
C02V C039 C016 117.3(7) . . ?
O00P C03A C02U 114.1(11) . . ?
O00P C03A C03X 126.5(9) . . ?
C03X C03A C02U 119.3(8) . . ?
N00Z C03B C03G 112.7(7) . . ?
C03W C03B N00Z 125.6(8) . . ?
C03W C03B C03G 121.7(7) . . ?
O00T C03C C02Q 117.5(8) . . ?
O01B C03C O00T 122.4(10) . . ?
O01B C03C C02Q 120.1(9) . . ?
C022 C03D H03F 120.2 . . ?
C02X C03D C022 119.5(7) . . ?
C02X C03D H03F 120.2 . . ?
C029 C03E C02P 123.0(8) . . ?
C029 C03E H03G 118.5 . . ?
C02P C03E H03G 118.5 . . ?
O00B C03F H03H 110.0 . . ?
O00B C03F H03I 110.0 . . ?
O00B C03F C047 108.4(8) . . ?
H03H C03F H03I 108.4 . . ?
C047 C03F H03H 110.0 . . ?
C047 C03F H03I 110.0 . . ?
N014 C03G C03B 119.8(6) . . ?
N014 C03G C03P 122.7(8) . . ?
C03B C03G C03P 117.5(8) . . ?
O00C C03H H03J 110.7 . . ?
O00C C03H H03K 110.7 . . ?
O00C C03H C03V 105.5(7) . . ?
H03J C03H H03K 108.8 . . ?
C03V C03H H03J 110.7 . . ?
C03V C03H H03K 110.6 . . ?
C02C C03I H03L 109.5 . . ?
C02C C03I H03M 109.5 . . ?
C02C C03I H03N 109.5 . . ?
H03L C03I H03M 109.5 . . ?
H03L C03I H03N 109.5 . . ?
H03M C03I H03N 109.5 . . ?
C03L C03J H03O 109.7 . . ?
C03L C03J C049 109.6(9) . . ?
C03L C03J C04B 108.3(10) . . ?
C049 C03J H03O 109.7 . . ?
C049 C03J C04B 109.8(10) . . ?
C04B C03J H03O 109.7 . . ?
N014 C03K C03O 117.9(7) . . ?
N014 C03K C045 120.4(11) . . ?
C045 C03K C03O 121.6(9) . . ?
O007 C03L H03P 109.7 . . ?
O007 C03L H03Q 109.7 . . ?
C03J C03L O007 109.6(8) . . ?
C03J C03L H03P 109.7 . . ?
C03J C03L H03Q 109.7 . . ?
H03P C03L H03Q 108.2 . . ?
C035 C03M H03R 106.9 . . ?
C035 C03M C03Y 111.6(9) . . ?
C03Y C03M H03R 106.9 . . ?
C04G C03M C035 111.4(9) . . ?
C04G C03M H03R 106.9 . . ?
C04G C03M C03Y 112.7(12) . . ?
C02O C03N H03S 119.2 . . ?
C03Q C03N C02O 121.7(9) . . ?
C03Q C03N H03S 119.2 . . ?
N01J C03O C03K 112.1(7) . . ?
O01R C03O N01J 126.2(10) . . ?
O01R C03O C03K 121.6(8) . . ?
C041 C03P C03G 117.6(10) . . ?
C043 C03P C03G 114.6(11) . . ?
C043 C03P C041 127.6(11) . . ?
C02U C03Q H03T 120.6 . . ?
C03N C03Q C02U 118.7(7) . . ?
C03N C03Q H03T 120.6 . . ?
C031 C03R H03U 120.6 . . ?
C031 C03R C03T 118.8(10) . . ?
C03T C03R H03U 120.6 . . ?
O00P C03S H03V 108.7 . . ?
O00P C03S H03W 108.7 . . ?
O00P C03S C03Z 114.1(14) . . ?
H03V C03S H03W 107.6 . . ?
C03Z C03S H03V 108.7 . . ?
C03Z C03S H03W 108.7 . . ?
C03R C03T H03X 117.5 . . ?
C042 C03T C03R 124.9(10) . . ?
C042 C03T H03X 117.5 . . ?
C01E C03U C037 118.5(7) . . ?
C01E C03U H03Y 120.8 . . ?
C037 C03U H03Y 120.8 . . ?
C03H C03V H03Z 107.5 . . ?
C03H C03V C04D 106.5(11) . . ?
C03H C03V C04J 116.3(12) . . ?
C04D C03V H03Z 107.5 . . ?
C04J C03V H03Z 107.5 . . ?
C04J C03V C04D 111.2(14) . . ?
C03B C03W H03 119.8 . . ?
C03B C03W C046 120.4(10) . . ?
C046 C03W H03 119.8 . . ?
C02Q C03X H1 120.3 . . ?
C03A C03X C02Q 119.5(9) . . ?
C03A C03X H1 120.3 . . ?
C03M C03Y H2 109.5 . . ?
C03M C03Y H 109.5 . . ?
C03M C03Y HA 109.5 . . ?
H2 C03Y H 109.5 . . ?
H2 C03Y HA 109.5 . . ?
H C03Y HA 109.5 . . ?
C03S C03Z H3 107.4 . . ?
C04E C03Z C03S 108.9(10) . . ?
C04E C03Z H3 107.4 . . ?
C3 C03Z C03S 115.6(19) . . ?
C3 C03Z H3 107.4 . . ?
C3 C03Z C04E 109.6(13) . . ?
O00M C040 H04A 109.6 . . ?
O00M C040 H04B 109.6 . . ?
O00M C040 C04A 110.4(9) . . ?
H04A C040 H04B 108.1 . . ?
C04A C040 H04A 109.6 . . ?
C04A C040 H04B 109.6 . . ?
C03P C041 H041 120.0 . . ?
C046 C041 C03P 120.0(9) . . ?
C046 C041 H041 120.0 . . ?
C025 C042 H042 121.4 . . ?
C03T C042 C025 117.3(10) . . ?
C03T C042 H042 121.4 . . ?
O02S C043 C03P 112.5(16) . . ?
O02S C043 C045 124.6(16) . . ?
C045 C043 C03P 122.8(10) . . ?
O00Y C044 H04C 108.8 . . ?
O00Y C044 H04D 108.8 . . ?
H04C C044 H04D 107.7 . . ?
C04I C044 O00Y 113.8(13) . . ?
C04I C044 H04C 108.8 . . ?
C04I C044 H04D 108.8 . . ?
C03K C045 H045 120.6 . . ?
C043 C045 C03K 118.8(10) . . ?
C043 C045 H045 120.6 . . ?
C03W C046 H046 118.6 . . ?
C041 C046 C03W 122.8(11) . . ?
C041 C046 H046 118.6 . . ?
C03F C047 H047 108.7 . . ?
C03F C047 C04K 108.2(9) . . ?
C03F C047 C04N 110.7(10) . . ?
C04K C047 H047 108.7 . . ?
C04N C047 H047 108.9 . . ?
C04N C047 C04K 111.5(14) . . ?
O00H C048 H04E 109.5 . . ?
O00H C048 H04F 109.5 . . ?
O00H C048 H04G 109.5 . . ?
H04E C048 H04F 109.5 . . ?
H04E C048 H04G 109.5 . . ?
H04F C048 H04G 109.5 . . ?
C03J C049 H04H 109.5 . . ?
C03J C049 H04I 109.5 . . ?
C03J C049 H04J 109.5 . . ?
H04H C049 H04I 109.5 . . ?
H04H C049 H04J 109.5 . . ?
H04I C049 H04J 109.5 . . ?
C040 C04A H04K 108.4 . . ?
C040 C04A C04H 107.6(10) . . ?
C04F C04A C040 111.9(10) . . ?
C04F C04A H04K 108.4 . . ?
C04F C04A C04H 112.0(9) . . ?
C04H C04A H04K 108.4 . . ?
C03J C04B H04L 109.5 . . ?
C03J C04B H04M 109.5 . . ?
C03J C04B H04N 109.5 . . ?
H04L C04B H04M 109.5 . . ?
H04L C04B H04N 109.5 . . ?
H04M C04B H04N 109.5 . . ?
O02S C04C H04O 112.5 . . ?
O02S C04C H04P 112.5 . . ?
O02S C04C C1 96.4(14) . . ?
H04O C04C H04P 110.0 . . ?
C1 C04C H04O 112.5 . . ?
C1 C04C H04P 112.5 . . ?
C03V C04D H04Q 109.5 . . ?
C03V C04D H04R 109.5 . . ?
C03V C04D H04S 109.5 . . ?
H04Q C04D H04R 109.5 . . ?
H04Q C04D H04S 109.5 . . ?
H04R C04D H04S 109.5 . . ?
C03Z C04E H04T 109.5 . . ?
C03Z C04E H04U 109.5 . . ?
C03Z C04E H04V 109.5 . . ?
H04T C04E H04U 109.5 . . ?
H04T C04E H04V 109.5 . . ?
H04U C04E H04V 109.5 . . ?
C04A C04F H04W 109.5 . . ?
C04A C04F H04X 109.5 . . ?
C04A C04F H04Y 109.5 . . ?
H04W C04F H04X 109.5 . . ?
H04W C04F H04Y 109.5 . . ?
H04X C04F H04Y 109.5 . . ?
C03M C04G H04Z 109.5 . . ?
C03M C04G HB 109.5 . . ?
C03M C04G HC 109.5 . . ?
H04Z C04G HB 109.5 . . ?
H04Z C04G HC 109.5 . . ?
HB C04G HC 109.5 . . ?
C04A C04H H04 109.5 . . ?
C04A C04H HD 109.5 . . ?
C04A C04H HE 109.5 . . ?
H04 C04H HD 109.5 . . ?
H04 C04H HE 109.5 . . ?
HD C04H HE 109.5 . . ?
C044 C04I H4 109.6 . . ?
C044 C04I C04L 112.2(13) . . ?
C044 C04I C0AA 112.7(15) . . ?
C04L C04I H4 109.6 . . ?
C0AA C04I H4 109.6 . . ?
C0AA C04I C04L 103.0(13) . . ?
C03V C04J H5 109.5 . . ?
C03V C04J HF 109.5 . . ?
C03V C04J HG 109.5 . . ?
H5 C04J HF 109.5 . . ?
H5 C04J HG 109.5 . . ?
HF C04J HG 109.5 . . ?
C047 C04K H6 109.5 . . ?
C047 C04K HH 109.5 . . ?
C047 C04K HI 109.5 . . ?
H6 C04K HH 109.5 . . ?
H6 C04K HI 109.5 . . ?
HH C04K HI 109.5 . . ?
C04I C04L H7 109.5 . . ?
C04I C04L HJ 109.5 . . ?
C04I C04L HK 109.5 . . ?
H7 C04L HJ 109.5 . . ?
H7 C04L HK 109.5 . . ?
HJ C04L HK 109.5 . . ?
H8 C04M HL 109.5 . . ?
H8 C04M HM 109.5 . . ?
HL C04M HM 109.5 . . ?
C1 C04M H8 109.5 . . ?
C1 C04M HL 109.5 . . ?
C1 C04M HM 109.5 . . ?
C047 C04N H9 109.6 . . ?
C047 C04N HN 109.7 . . ?
C047 C04N HO 109.4 . . ?
H9 C04N HN 109.4 . . ?
H9 C04N HO 109.4 . . ?
HN C04N HO 109.4 . . ?
O00T C2 H2A 109.5 . . ?
O00T C2 H2B 109.5 . . ?
O00T C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C03Z C3 H3A 109.5 . . ?
C03Z C3 H3B 109.5 . . ?
C03Z C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C04I C0AA H0AA 109.5 . . ?
C04I C0AA H0AB 109.5 . . ?
C04I C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C04C C1 H1A 109.2 . . ?
C04M C1 C04C 114.0(13) . . ?
C04M C1 H1A 109.2 . . ?
C1AA C1 C04C 109.2(15) . . ?
C1AA C1 C04M 105.8(14) . . ?
C1AA C1 H1A 109.2 . . ?
C1 C1AA H1AA 109.5 . . ?
C1 C1AA H1AB 109.5 . . ?
C1 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 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
O001 C016 C039 N01A 168.1(6) . . . . ?
O001 C016 C039 C02V -14.0(9) . . . . ?
O002 C011 C01N C019 144.3(6) . . . . ?
O002 C011 C01N C01X -37.7(8) . . . . ?
O004 C01Y C021 C01L -177.2(6) . . . . ?
O004 C035 C03M C03Y 55.5(12) . . . . ?
O004 C035 C03M C04G -71.5(12) . . . . ?
O005 C00X C01M N00F 163.4(5) . . . . ?
O005 C00X C01M C030 -17.3(8) . . . . ?
O008 C00Q C00W C015 -39.6(8) . . . . ?
O008 C00Q C00W C01C 143.7(6) . . . . ?
N009 C011 C01N C019 -32.3(7) . . . . ?
N009 C011 C01N C01X 145.7(5) . . . . ?
N009 C01I C01P N00E -1.6(7) . . . . ?
N009 C01I C01P C022 178.1(5) . . . . ?
N009 C01I C024 C02X 179.0(6) . . . . ?
N00A C00X C01M N00F -19.3(7) . . . . ?
N00A C00X C01M C030 160.1(5) . . . . ?
N00A C01G C02G C02F -176.6(6) . . . . ?
O00B C02D C030 C01M 178.7(6) . . . . ?
O00B C03F C047 C04K 176.2(9) . . . . ?
O00B C03F C047 C04N 53.7(19) . . . . ?
O00C C01E C03U C037 175.9(6) . . . . ?
O00C C03H C03V C04D 67.3(12) . . . . ?
O00C C03H C03V C04J -57.3(14) . . . . ?
N00D C012 C01G N00A -5.4(7) . . . . ?
N00D C012 C01G C02G 176.2(5) . . . . ?
N00D C01L C01O O003 169.6(5) . . . . ?
N00D C01L C01O N00K -12.9(6) . . . . ?
N00D C01L C021 C01Y 2.0(9) . . . . ?
N00E C017 C01F O006 170.3(5) . . . . ?
N00E C017 C01F N00N -11.0(7) . . . . ?
N00E C017 C02A C02B 1.5(9) . . . . ?
N00E C01P C022 C02B 0.7(8) . . . . ?
N00E C01P C022 C03D -178.4(5) . . . . ?
N00F C010 C01Q C02D 5.3(7) . . . . ?
N00F C010 C01Q C02I -176.1(5) . . . . ?
N00F C010 C02J N00N -7.2(7) . . . . ?
N00F C010 C02J C02K 175.6(5) . . . . ?
N00F C01M C030 C02D 3.2(9) . . . . ?
N00G C00Q C00W C015 140.6(5) . . . . ?
N00G C00Q C00W C01C -36.0(7) . . . . ?
N00G C01K C02P C03E 178.2(6) . . . . ?
N00I C013 C01K N00G 2.0(7) . . . . ?
N00I C013 C01K C02P 179.0(5) . . . . ?
N00I C013 C01T C029 -178.9(6) . . . . ?
N00I C013 C01T C033 0.8(9) . . . . ?
N00I C020 C02H O00J 166.5(6) . . . . ?
N00I C020 C02H N00Z -14.5(7) . . . . ?
N00I C020 C034 C033 1.8(10) . . . . ?
N00K C01V C02E N00L -3.4(7) . . . . ?
N00K C01V C02E C02U 178.7(5) . . . . ?
N00K C01V C02O C03N -179.2(5) . . . . ?
N00L C02E C02U C03A 0.8(8) . . . . ?
N00L C02E C02U C03Q -177.1(6) . . . . ?
N00L C02Q C03C O00T -2.2(9) . . . . ?
N00L C02Q C03C O01B 174.8(6) . . . . ?
N00L C02Q C03X C03A 1.7(9) . . . . ?
O00M C02M C02V C039 173.3(6) . . . . ?
O00M C040 C04A C04F 62.5(12) . . . . ?
O00M C040 C04A C04H -174.1(8) . . . . ?
N00N C02J C02K C02T -177.1(5) . . . . ?
N00O C016 C039 N01A -17.5(8) . . . . ?
N00O C016 C039 C02V 160.4(5) . . . . ?
N00O C02L C02Z C02R 178.6(6) . . . . ?
O00P C03A C03X C02Q -179.4(6) . . . . ?
O00P C03S C03Z C04E 50.9(16) . . . . ?
O00P C03S C03Z C3 174.9(11) . . . . ?
C00Q N00G C01K C013 -157.5(6) . . . . ?
C00Q N00G C01K C02P 25.6(9) . . . . ?
C00Q C00W C015 C01H -176.9(5) . . . . ?
C00Q C00W C015 C01S -3.6(8) . . . . ?
C00Q C00W C01C C00V -176.1(5) . . . . ?
N00R C01Z C02L N00O -3.7(7) . . . . ?
N00R C01Z C02L C02Z 174.9(5) . . . . ?
N00R C037 C038 O00H -6.4(8) . . . . ?
N00R C037 C038 O00S 174.3(6) . . . . ?
N00R C037 C03U C01E 4.2(10) . . . . ?
C00U C012 C01G N00A 172.4(5) . . . . ?
C00U C012 C01G C02G -6.1(8) . . . . ?
C00U C01Y C021 C01L 3.2(9) . . . . ?
C00U C023 C02F C02G -5.1(12) . . . . ?
C00V C018 C01H C015 22.5(7) . . . . ?
C00V C018 C01H C02C -149.6(6) . . . . ?
C00V C018 C01W C01U -150.0(6) . . . . ?
C00V C018 C01W C01X 23.5(8) . . . . ?
C00V C019 C01N C011 -173.1(5) . . . . ?
C00V C019 C01N C01X 8.8(8) . . . . ?
C00W C015 C01H C018 -14.5(7) . . . . ?
C00W C015 C01H C02C 158.0(5) . . . . ?
C00W C015 C01S C02Y -166.7(6) . . . . ?
C00X N00A C01G C012 -173.7(5) . . . . ?
C00X N00A C01G C02G 4.7(9) . . . . ?
C00X C01M C030 C02D -176.1(5) . . . . ?
O00Y C033 C034 C020 178.8(8) . . . . ?
O00Y C044 C04I C04L -55(2) . . . . ?
O00Y C044 C04I C0AA -170.7(14) . . . . ?
N00Z C03B C03G N014 -5.4(7) . . . . ?
N00Z C03B C03G C03P 176.6(5) . . . . ?
N00Z C03B C03W C046 -176.4(6) . . . . ?
C010 N00F C01M C00X 176.1(4) . . . . ?
C010 N00F C01M C030 -3.2(8) . . . . ?
C010 C01Q C02D O00B 177.0(5) . . . . ?
C010 C01Q C02D C030 -5.2(8) . . . . ?
C010 C01Q C02I C02T 1.5(10) . . . . ?
C010 C02J C02K C02T -0.2(8) . . . . ?
C011 N009 C01I C01P -158.6(5) . . . . ?
C011 N009 C01I C024 20.9(8) . . . . ?
C011 C01N C01X C01W -178.5(5) . . . . ?
C011 C01N C01X C02W -3.7(8) . . . . ?
C012 N00D C01L C01O 175.8(4) . . . . ?
C012 N00D C01L C021 -4.7(8) . . . . ?
C012 C00U C01Y O004 174.9(5) . . . . ?
C012 C00U C01Y C021 -5.5(8) . . . . ?
C012 C00U C023 C02F 0.5(11) . . . . ?
C012 C01G C02G C02F 1.7(9) . . . . ?
C013 N00I C020 C02H 179.0(5) . . . . ?
C013 N00I C020 C034 -1.2(8) . . . . ?
C013 C01K C02P C03E 1.5(9) . . . . ?
C013 C01T C029 C03E -2.1(12) . . . . ?
C013 C01T C033 O00Y 180.0(8) . . . . ?
C013 C01T C033 C034 -0.2(10) . . . . ?
N014 C03G C03P C041 -178.5(6) . . . . ?
N014 C03G C03P C043 5.5(9) . . . . ?
N014 C03K C03O N01J -17.2(8) . . . . ?
N014 C03K C03O O01R 166.1(6) . . . . ?
N014 C03K C045 C043 6.4(11) . . . . ?
C015 C00W C01C C00V 7.1(7) . . . . ?
C015 C01H C02C C026 14.4(9) . . . . ?
C015 C01H C02C C03I -158.0(6) . . . . ?
C015 C01S C02Y C026 3.1(11) . . . . ?
C016 N00O C02L C01Z 172.0(5) . . . . ?
C016 N00O C02L C02Z -6.6(10) . . . . ?
C017 N00E C01P C01I 178.7(4) . . . . ?
C017 N00E C01P C022 -0.9(7) . . . . ?
C017 C02A C02B O007 176.6(6) . . . . ?
C017 C02A C02B C022 -1.7(8) . . . . ?
C018 C00V C019 C01N -0.4(8) . . . . ?
C018 C00V C01C C00W 1.0(7) . . . . ?
C018 C01H C02C C026 -173.4(6) . . . . ?
C018 C01H C02C C03I 14.2(10) . . . . ?
C018 C01W C01X C01N -15.9(8) . . . . ?
C018 C01W C01X C02W 169.2(5) . . . . ?
C019 C00V C018 C01H 162.7(5) . . . . ?
C019 C00V C018 C01W -15.6(7) . . . . ?
C019 C00V C01C C00W -177.6(5) . . . . ?
C019 C01N C01X C01W -0.4(8) . . . . ?
C019 C01N C01X C02W 174.4(6) . . . . ?
N01A C027 C031 N01J -4.8(8) . . . . ?
N01A C027 C031 C03R 179.1(6) . . . . ?
C01C C00V C018 C01H -15.9(7) . . . . ?
C01C C00V C018 C01W 165.8(5) . . . . ?
C01C C00V C019 C01N 178.1(5) . . . . ?
C01C C00W C015 C01H -0.2(7) . . . . ?
C01C C00W C015 C01S 173.1(5) . . . . ?
C01D C01E C03U C037 -1.6(9) . . . . ?
C01D C01Z C02L N00O 178.5(5) . . . . ?
C01D C01Z C02L C02Z -2.9(8) . . . . ?
C01D C02N C02R C02Z 0.5(10) . . . . ?
C01E O00C C03H C03V -173.1(9) . . . . ?
C01E C01D C01Z N00R 3.4(8) . . . . ?
C01E C01D C01Z C02L -179.0(5) . . . . ?
C01E C01D C02N C02R -179.5(6) . . . . ?
C01F N00N C02J C010 174.2(5) . . . . ?
C01F N00N C02J C02K -8.7(9) . . . . ?
C01F C017 C02A C02B -179.0(5) . . . . ?
C01G N00A C00X O005 -12.2(9) . . . . ?
C01G N00A C00X C01M 170.6(5) . . . . ?
C01H C015 C01S C02Y 6.6(9) . . . . ?
C01H C018 C01W C01U 31.9(9) . . . . ?
C01H C018 C01W C01X -154.6(6) . . . . ?
C01I N009 C011 O002 -3.0(9) . . . . ?
C01I N009 C011 C01N 173.7(5) . . . . ?
C01I C01P C022 C02B -178.9(5) . . . . ?
C01I C01P C022 C03D 2.0(8) . . . . ?
C01I C024 C02X C03D 4.2(10) . . . . ?
N01J C031 C03R C03T -176.0(7) . . . . ?
C01K N00G C00Q O008 -12.5(9) . . . . ?
C01K N00G C00Q C00W 167.2(5) . . . . ?
C01K C013 C01T C029 5.2(9) . . . . ?
C01K C013 C01T C033 -175.1(6) . . . . ?
C01K C02P C03E C029 1.8(12) . . . . ?
C01L N00D C012 C00U 2.0(7) . . . . ?
C01L N00D C012 C01G 179.6(5) . . . . ?
C01M N00F C010 C01Q -1.3(7) . . . . ?
C01M N00F C010 C02J -179.0(5) . . . . ?
C01N C01X C02W C036 -166.6(6) . . . . ?
C01O N00K C01V C02E 176.5(5) . . . . ?
C01O N00K C01V C02O -4.8(9) . . . . ?
C01O C01L C021 C01Y -178.4(5) . . . . ?
C01P N00E C017 C01F -179.7(4) . . . . ?
C01P N00E C017 C02A -0.2(7) . . . . ?
C01P C01I C024 C02X -1.5(8) . . . . ?
C01P C022 C02B O007 -177.8(5) . . . . ?
C01P C022 C02B C02A 0.6(8) . . . . ?
C01P C022 C03D C02X 0.6(9) . . . . ?
C01Q C010 C02J N00N 175.0(4) . . . . ?
C01Q C010 C02J C02K -2.2(8) . . . . ?
C01Q C02D C030 C01M 1.2(8) . . . . ?
C01Q C02I C02T C02K -4.0(11) . . . . ?
C01S C015 C01H C018 172.1(5) . . . . ?
C01S C015 C01H C02C -15.4(8) . . . . ?
C01T C013 C01K N00G 178.0(5) . . . . ?
C01T C013 C01K C02P -4.9(9) . . . . ?
C01T C029 C03E C02P -1.5(14) . . . . ?
C01T C033 C034 C020 -1.1(10) . . . . ?
C01U C01W C01X C01N 157.7(5) . . . . ?
C01U C01W C01X C02W -17.2(9) . . . . ?
C01U C028 C036 C02W -8.8(13) . . . . ?
C01V N00K C01O O003 -5.6(9) . . . . ?
C01V N00K C01O C01L 177.1(4) . . . . ?
C01V C02E C02U C03A 178.5(5) . . . . ?
C01V C02E C02U C03Q 0.6(8) . . . . ?
C01V C02O C03N C03Q 0.7(10) . . . . ?
C01W C018 C01H C015 -159.4(6) . . . . ?
C01W C018 C01H C02C 28.4(9) . . . . ?
C01W C01U C028 C036 -0.2(11) . . . . ?
C01W C01X C02W C036 8.3(10) . . . . ?
C01X C02W C036 C028 4.6(11) . . . . ?
C01Y O004 C035 C03M 166.9(7) . . . . ?
C01Y C00U C012 N00D 3.0(8) . . . . ?
C01Y C00U C012 C01G -174.6(5) . . . . ?
C01Y C00U C023 C02F -179.9(7) . . . . ?
C01Z N00R C037 C038 173.2(5) . . . . ?
C01Z N00R C037 C03U -2.8(8) . . . . ?
C01Z C01D C01E O00C -179.7(5) . . . . ?
C01Z C01D C01E C03U -1.8(8) . . . . ?
C01Z C01D C02N C02R -3.2(9) . . . . ?
C01Z C02L C02Z C02R 0.2(9) . . . . ?
C020 N00I C013 C01K 175.7(5) . . . . ?
C020 N00I C013 C01T -0.2(8) . . . . ?
C021 C01L C01O O003 -9.9(8) . . . . ?
C021 C01L C01O N00K 167.5(5) . . . . ?
C023 C00U C012 N00D -177.3(6) . . . . ?
C023 C00U C012 C01G 5.0(9) . . . . ?
C023 C00U C01Y O004 -4.8(10) . . . . ?
C023 C00U C01Y C021 174.9(6) . . . . ?
C023 C02F C02G C01G 4.1(11) . . . . ?
C024 C01I C01P N00E 178.8(5) . . . . ?
C024 C01I C01P C022 -1.5(7) . . . . ?
C024 C02X C03D C022 -3.7(10) . . . . ?
C025 C027 C031 N01J 176.7(6) . . . . ?
C025 C027 C031 C03R 0.6(9) . . . . ?
C025 C02M C02V C039 -2.6(10) . . . . ?
C027 N01A C039 C016 178.9(5) . . . . ?
C027 N01A C039 C02V 1.2(9) . . . . ?
C027 C025 C02M O00M -175.3(6) . . . . ?
C027 C025 C02M C02V 1.0(10) . . . . ?
C027 C025 C042 C03T 3.4(12) . . . . ?
C027 C031 C03R C03T -0.4(10) . . . . ?
C028 C01U C01W C018 -173.6(6) . . . . ?
C028 C01U C01W C01X 13.0(9) . . . . ?
C029 C01T C033 O00Y -0.3(12) . . . . ?
C029 C01T C033 C034 179.6(7) . . . . ?
C02A C017 C01F O006 -9.2(8) . . . . ?
C02A C017 C01F N00N 169.5(5) . . . . ?
C02B O007 C03L C03J 178.3(7) . . . . ?
C02B C022 C03D C02X -178.5(6) . . . . ?
C02C C026 C02Y C01S -3.8(12) . . . . ?
C02D O00B C03F C047 178.7(7) . . . . ?
C02D C01Q C02I C02T 179.9(6) . . . . ?
C02E N00L C02Q C03C 176.8(5) . . . . ?
C02E N00L C02Q C03X -0.4(8) . . . . ?
C02E C01V C02O C03N -0.6(9) . . . . ?
C02E C02U C03A O00P 178.5(5) . . . . ?
C02E C02U C03A C03X 0.5(9) . . . . ?
C02E C02U C03Q C03N -0.6(10) . . . . ?
C02H N00Z C03B C03G 175.1(6) . . . . ?
C02H N00Z C03B C03W -7.6(10) . . . . ?
C02H C020 C034 C033 -178.4(6) . . . . ?
C02I C01Q C02D O00B -1.5(8) . . . . ?
C02I C01Q C02D C030 176.3(6) . . . . ?
C02J N00N C01F O006 -1.8(9) . . . . ?
C02J N00N C01F C017 179.5(5) . . . . ?
C02J C010 C01Q C02D -176.9(5) . . . . ?
C02J C010 C01Q C02I 1.6(8) . . . . ?
C02J C02K C02T C02I 3.4(10) . . . . ?
C02L N00O C016 O001 0.5(10) . . . . ?
C02L N00O C016 C039 -173.6(5) . . . . ?
C02M O00M C040 C04A -164.0(8) . . . . ?
C02M C025 C027 N01A 2.0(9) . . . . ?
C02M C025 C027 C031 -179.7(6) . . . . ?
C02M C025 C042 C03T -179.3(7) . . . . ?
C02M C02V C039 C016 -176.1(6) . . . . ?
C02M C02V C039 N01A 1.5(10) . . . . ?
C02N C01D C01E O00C -3.2(9) . . . . ?
C02N C01D C01E C03U 174.6(6) . . . . ?
C02N C01D C01Z N00R -173.3(5) . . . . ?
C02N C01D C01Z C02L 4.3(8) . . . . ?
C02N C02R C02Z C02L 1.1(10) . . . . ?
C02O C01V C02E N00L 177.8(5) . . . . ?
C02O C01V C02E C02U -0.1(8) . . . . ?
C02O C03N C03Q C02U -0.1(10) . . . . ?
C02Q N00L C02E C01V -178.6(4) . . . . ?
C02Q N00L C02E C02U -0.9(8) . . . . ?
O02S C043 C045 C03K 173.7(9) . . . . ?
O02S C04C C1 C04M 59(2) . . . . ?
O02S C04C C1 C1AA 177.2(15) . . . . ?
C02U C03A C03X C02Q -1.7(10) . . . . ?
C02Y C026 C02C C01H -5.2(11) . . . . ?
C02Y C026 C02C C03I 167.7(7) . . . . ?
C031 N01J C03O O01R -3.9(11) . . . . ?
C031 N01J C03O C03K 179.5(6) . . . . ?
C031 C03R C03T C042 2.0(13) . . . . ?
C032 C01U C01W C018 16.1(9) . . . . ?
C032 C01U C01W C01X -157.3(6) . . . . ?
C032 C01U C028 C036 170.5(7) . . . . ?
C033 O00Y C044 C04I 176.5(13) . . . . ?
C033 C01T C029 C03E 178.2(8) . . . . ?
C034 C020 C02H O00J -13.3(8) . . . . ?
C034 C020 C02H N00Z 165.6(5) . . . . ?
C035 O004 C01Y C00U -176.0(6) . . . . ?
C035 O004 C01Y C021 4.3(10) . . . . ?
C037 N00R C01Z C01D -1.2(8) . . . . ?
C037 N00R C01Z C02L -178.9(5) . . . . ?
C038 C037 C03U C01E -171.6(5) . . . . ?
C039 N01A C027 C025 -3.0(9) . . . . ?
C039 N01A C027 C031 178.6(5) . . . . ?
C03A O00P C03S C03Z -179.1(8) . . . . ?
C03A C02U C03Q C03N -178.3(6) . . . . ?
C03B N00Z C02H O00J -0.3(10) . . . . ?
C03B N00Z C02H C020 -179.2(5) . . . . ?
C03B C03G C03P C041 -0.5(8) . . . . ?
C03B C03G C03P C043 -176.5(6) . . . . ?
C03B C03W C046 C041 0.9(12) . . . . ?
C03C C02Q C03X C03A -175.5(6) . . . . ?
C03D C022 C02B O007 1.3(8) . . . . ?
C03D C022 C02B C02A 179.7(6) . . . . ?
C03F O00B C02D C01Q 177.6(6) . . . . ?
C03F O00B C02D C030 0.0(10) . . . . ?
C03G N014 C03K C03O 175.3(5) . . . . ?
C03G N014 C03K C045 -4.5(9) . . . . ?
C03G C03B C03W C046 0.8(10) . . . . ?
C03G C03P C041 C046 2.1(11) . . . . ?
C03G C03P C043 O02S -179.7(8) . . . . ?
C03G C03P C043 C045 -3.6(11) . . . . ?
C03H O00C C01E C01D 175.3(6) . . . . ?
C03H O00C C01E C03U -2.4(11) . . . . ?
C03K N014 C03G C03B -179.3(6) . . . . ?
C03K N014 C03G C03P -1.4(8) . . . . ?
C03L O007 C02B C022 179.7(6) . . . . ?
C03L O007 C02B C02A 1.4(9) . . . . ?
C03O N01J C031 C027 173.9(6) . . . . ?
C03O N01J C031 C03R -10.3(11) . . . . ?
C03O C03K C045 C043 -173.5(7) . . . . ?
C03P C041 C046 C03W -2.3(13) . . . . ?
C03P C043 C045 C03K -1.9(13) . . . . ?
C03Q C02U C03A O00P -3.6(9) . . . . ?
C03Q C02U C03A C03X 178.4(6) . . . . ?
C03R C03T C042 C025 -3.4(14) . . . . ?
C03S O00P C03A C02U 175.2(6) . . . . ?
C03S O00P C03A C03X -7.0(11) . . . . ?
C03U C037 C038 O00H 169.8(6) . . . . ?
C03U C037 C038 O00S -9.4(9) . . . . ?
C03W C03B C03G N014 177.1(5) . . . . ?
C03W C03B C03G C03P -0.9(8) . . . . ?
C03X C02Q C03C O00T 175.1(6) . . . . ?
C03X C02Q C03C O01B -7.8(10) . . . . ?
C040 O00M C02M C025 171.5(7) . . . . ?
C040 O00M C02M C02V -4.7(11) . . . . ?
C041 C03P C043 O02S 4.8(13) . . . . ?
C041 C03P C043 C045 -179.1(8) . . . . ?
C042 C025 C027 N01A 179.5(7) . . . . ?
C042 C025 C027 C031 -2.1(10) . . . . ?
C042 C025 C02M O00M 7.3(10) . . . . ?
C042 C025 C02M C02V -176.4(7) . . . . ?
C043 O02S C04C C1 174.0(13) . . . . ?
C043 C03P C041 C046 177.5(8) . . . . ?
C044 O00Y C033 C01T -175.0(11) . . . . ?
C044 O00Y C033 C034 5.1(17) . . . . ?
C045 C03K C03O N01J 162.7(6) . . . . ?
C045 C03K C03O O01R -14.0(10) . . . . ?
C048 O00H C038 O00S 7.3(10) . . . . ?
C048 O00H C038 C037 -171.9(5) . . . . ?
C049 C03J C03L O007 -61.3(9) . . . . ?
C04B C03J C03L O007 178.9(9) . . . . ?
C04C O02S C043 C03P -174.1(12) . . . . ?
C04C O02S C043 C045 9.9(19) . . . . ?
C2 O00T C03C O01B 10.4(13) . . . . ?
C2 O00T C03C C02Q -172.6(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.032 -0.053 0.850 25.7 8.3 ?
2 0.188 0.312 0.478 290.7 85.4 ?
3 -0.032 0.447 0.150 25.7 8.3 ?
4 -0.188 0.812 0.522 290.7 85.4 ?
5 0.285 0.225 0.898 15.7 1.3 ?
6 0.347 0.356 0.049 22.2 2.1 ?
7 0.453 0.501 0.173 13.2 5.0 ?
8 0.547 0.001 0.827 13.2 5.0 ?
9 0.653 0.856 0.951 22.2 2.1 ?
10 0.715 0.725 0.102 15.7 1.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_helicene_auto
_database_code_depnum_ccdc_archive 'CCDC 2333345'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_helicene_auto       
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: large structure with disordered side chains
;
_vrf_PLAT080_helicene_auto       
;
PROBLEM: Maximum Shift/Error ............................       0.61 Why ?
RESPONSE: large structure with disordered side chains
;
_vrf_PLAT410_helicene_auto       
;
PROBLEM: Short Intra H...H Contact  H32      ..H06L     .       1.77 Ang.
RESPONSE: large structure with disordered side chains
;
_vrf_PLAT410_helicene_auto_2     
;
PROBLEM: Short Intra H...H Contact  H34      ..H69      .       1.71 Ang.
RESPONSE: large structure with disordered side chains
;
_vrf_PLAT412_helicene_auto       
;
PROBLEM: Short Intra XH3 .. XHn     H73      ..Hu       .       1.44 Ang.
RESPONSE: large structure with disordered side chains
;
_vrf_PLAT196_helicene_auto       
;
PROBLEM: No TEMP record and _measurement_temperature .NE.        293 Degree
RESPONSE: 130 K
;
_vrf_PLAT213_helicene_auto       
;
PROBLEM: Atom C09W            has ADP max/min Ratio .....        4.5 prolat
RESPONSE: large structure with disordered side chains and solvent molecules
;
_vrf_PLAT214_helicene_auto       
;
PROBLEM: Atom C08X      (Anion/Solvent) ADP max/min Ratio        5.6 prolat
RESPONSE: large structure with disordered side chains and solvent molecules
;
_vrf_PLAT220_helicene_auto       
;
PROBLEM: NonSolvent   Resd 2  C   Ueq(max)/Ueq(min) Range        6.4 Ratio
RESPONSE: large structure with disordered side chains and solvent molecules
;
_vrf_PLAT242_helicene_auto       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C09B Check
RESPONSE: large structure with disordered side chains and solvent molecules
;
# Added during the CSD deposition process: Friday 16 February 2024 04:42 PM
# end Validation Reply Form

_audit_creation_date             2024-02-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec141 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
b.kauffmann@iecb.u-bordeaux.fr
_chemical_name_common            ?
_chemical_name_systematic        hel2
_chemical_formula_moiety         
'C2 H7 O S, 2(C2 H6 O S), 2(C136 H123 N16 O20), 1[S2O2C4]'
_chemical_formula_sum            'C278 H282 N32 O43 S3'
_chemical_formula_weight         4855.52
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H100 N10 O10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   17.5282(6)
_cell_length_b                   21.4764(7)
_cell_length_c                   34.6216(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.611(3)
_cell_angle_gamma                90
_cell_volume                     12718.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16518
_cell_measurement_temperature    130
_cell_measurement_theta_max      75.9500
_cell_measurement_theta_min      2.3580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5132
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            93019
_diffrn_reflns_point_group_measured_fraction_full 0.765
_diffrn_reflns_point_group_measured_fraction_max 0.732
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.629
_diffrn_reflns_theta_min         2.438
_diffrn_ambient_temperature      130
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  42.00   1.00    1.00    --  -45.07  55.00 -60.00   49
  2  ω   -133.00  44.00   1.00    1.00    --  -45.07  18.00 -60.00  177
  3  ω   -134.00 -78.00   1.00    1.00    --  -45.07  55.00 -60.00   56
  4  ω   -102.00 -77.00   1.00    1.00    --  -45.07  46.00   0.00   25
  5  ω   -199.00 -95.00   1.00    4.00    -- -110.00  55.00 107.01  104
  6  ω   -198.00 -85.00   1.00    4.00    -- -110.00  55.00  65.45  113
  7  ω   -166.00-140.00   1.00    4.00    -- -110.00  54.00   2.01   26
  8  ω   -116.00 -78.00   1.00    4.00    -- -110.00  55.00 -19.64   38
  9  ω   -199.00 -21.00   1.00    4.00    -- -110.00   9.00 -60.00  178
 10  ω    -61.00 -21.00   1.00    4.00    -- -110.00  55.00 -19.64   40
 11  ω   -193.00-129.00   1.00    4.00    -- -110.00  55.00 -19.64   64
 12  ω    -74.00 -23.00   1.00    4.00    -- -110.00  55.00 107.01   51
 13  ω   -169.00-137.00   1.00    4.00    -- -110.00  55.00  34.08   32
 14  ω    -75.00 -24.00   1.00    4.00    -- -110.00  55.00  65.45   51
 15  ω    -58.00 -33.00   1.00    4.00    -- -110.00  54.00   2.01   25
 16  ω   -184.00-159.00   1.00    4.00    -- -110.00  55.00  -1.59   25
 17  ω   -124.00 -95.00   1.00    4.00    -- -110.00  55.00  -1.59   29
 18  ω   -199.00-173.00   1.00    4.00    -- -110.00  54.00   2.01   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0859999000
_diffrn_orient_matrix_UB_12      0.0048700000
_diffrn_orient_matrix_UB_13      -0.0031924000
_diffrn_orient_matrix_UB_21      -0.0254616000
_diffrn_orient_matrix_UB_22      -0.0041679000
_diffrn_orient_matrix_UB_23      -0.0454340000
_diffrn_orient_matrix_UB_31      -0.0075462000
_diffrn_orient_matrix_UB_32      0.0714887000
_diffrn_orient_matrix_UB_33      -0.0025405000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.468
_reflns_Friedel_fraction_full    0.520
_reflns_Friedel_fraction_max     0.480
_reflns_number_gt                30269
_reflns_number_total             39648
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 7295 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3251
_refine_ls_number_reflns         39648
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.610
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+6.7992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1870
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C09Y-C09W = C09Y-C09R = C09Y-C09T
 1.54 with sigma of 0.02
 S002-C08X
 1.8 with sigma of 0.02
 O023-C09W = C09Y-C09W
 1.54 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C09Z, C08X, S002, O05N
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O023, C09W, C09Y, C09T, C09R, C07S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C09U, C09X, C09B, C09P, O01P, C061
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C09R, C09T, C09Y, C09W, O023, C07S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C08X, S002, C09Z, O05N
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C09V, C2, S003, O08R
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C09U, C09X, C09B, C09P, O01P
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C059(H059), C05F(H05J), C05S(H05S), C06F(H06F), C07T(H5), C07X(H07X),
 C081(H081), C085(H085), C08D(H08O), C08E(H10), C08H(H12), C08I(H13),
 C08K(H08R), C09B(H23), C09G(H09P), C09Y(H34)
4.b Secondary CH2 refined with riding coordinates:
 C04E(H04A,H04B), C04P(H04C,H04D), C04X(H04E,H04F), C05C(H05E,H05F), C05T(H05H,
 H05I), C06M(H06A,H06C), C070(H07M,H07N), C072(H07A,H07B), C075(H07O,H07P),
 C07H(H07C,H07E), C07J(H07Z,HA), C08G(H08P,H08Q), C08O(H08V,H08W), C08T(H08,HP),
  C09P(H28,H56), C09W(H32,H69)
4.c Aromatic/amide H refined with riding coordinates:
 N00K(H00K), N00T(H00T), N00Y(H00Y), N018(H018), N01B(H01B), N01C(H01C),
 N01E(H01E), N01H(H01H), N01I(H01I), N01J(H01J), N01K(H01K), N01N(H01N),
 N01O(H01O), N01V(H01V), N01Y(H01Y), C02N(H02N), N02Q(H02Q), C02S(H02S),
 C02U(H02U), C02W(H02W), C030(H030), C034(H034), C036(H036), C038(H038),
 C03D(H03D), C03G(H03G), C03J(H03J), C03K(H03K), C03S(H03S), C03W(H03W),
 C03X(H03X), C03Z(H03Z), C042(H042), C044(H044), C046(H046), C04J(H04J),
 C04N(H04N), C04S(H04S), C04T(H04T), C053(H053), C054(H054), C058(H058),
 C05B(H05D), C05D(H05G), C05H(H05K), C05O(H05O), C05P(H05P), C05Q(H05Q),
 C05R(H05R), C05W(H05W), C05Y(H05Y), C063(H063), C064(H064), C067(H067),
 C068(H068), C06B(H06B), C06D(H06D), C06E(H06E), C06K(H06K), C06L(H06L),
 C06N(H06N), C06O(H06O), C06P(H06P), C06R(H06R), C06U(H06U), C06W(H06W),
 C06Z(H06Z), C071(H071), C073(H073), C074(H074), C076(H076), C078(H078),
 C079(H079), C07A(H07Q), C07B(H07R), C07C(H07S), C07D(H07D), C07E(H07T),
 C07F(H07U), C07G(H07G), C07L(H07), C07N(H3), C07U(H6), C07V(H7), C07W(H07W),
 C08A(H08J), C08B(H08K), C08F(H11), C08J(H14), C08P(H08X), C08W(H17),
 C092(H092), C096(H096), C097(H097), C098(H098), C09E(H25)
4.d Idealised Me refined as rotating group:
 C055(H05A,H05B,H05C), C07I(H07V,H07Y,H), C07M(H2,HB,HC), C07P(H07F,H07H,H07I),
  C07Q(H07J,H07K,H07L), C07R(H4,HD,HE), C07Z(H8,HF,HG), C082(H9,HH,HI),
 C083(H08A,H08B,H08C), C086(H08D,H08E,H08F), C089(H08G,H08H,H08I), C08C(H08L,
 H08M,H08N), C08M(H15,HJ,HK), C08N(H08S,H08T,H08U), C08Q(H08Y,HL,HM), C08S(H08Z,
 HN,HO), C08U(H1,HQ,HR), C08V(H16,HS,HT), C08X(H37,HU,HV), C08Y(H18,HW,HX),
 C08Z(H19,HY,HZ), C090(H09,H40,H41), C091(H09A,H09B,H09C), C093(H20,H42,H43),
 C094(H21,H44,H45), C095(H09D,H09E,H09F), C099(H22,H46,H47), C09A(H09G,H09H,
 H09I), C09C(H09J,H09K,H09L), C09D(H24,H48,H49), C09F(H09M,H09N,H09O),
 C09H(H09Q,H09R,H09S), C09I(H09T,H09U,H09V), C09J(H09W,H09X,H09Y), C09K(H26,H50,
 H51), C09M(H27,H52,H53), C09O(H09Z,H54,H55), C09Q(H35,H57,H58), C09R(H29,H59,
 H60), C09S(H36,H61,H62), C09T(H30,H63,H64), C09U(H31,H65,H66), C09V(H39,H67,
 H68), C09X(H33,H70,H71), C09Z(H38,H72,H73), C2(H2A,H2B,H2C)
;
_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
S001 S 0.48283(13) -0.36185(11) 0.58000(7) 0.0711(5) Uani 1 1 d . . . . .
S002 S 0.47559(17) -0.14790(14) 0.15733(9) 0.1005(8) Uani 1 1 d D . . . .
S003 S -0.02640(18) -0.15433(18) 0.08566(9) 0.1134(11) Uani 1 1 d . . . . .
O004 O 0.0493(2) -0.1032(2) 0.45074(13) 0.0418(9) Uani 1 1 d . . . . .
O005 O 0.6975(3) 0.0257(2) 0.15010(13) 0.0467(10) Uani 1 1 d . . . . .
O006 O 0.3784(2) -0.3709(2) 0.46437(14) 0.0486(11) Uani 1 1 d . . . . .
O007 O 0.4817(2) 0.4741(2) 0.10102(13) 0.0456(10) Uani 1 1 d . . . . .
O008 O 0.4221(2) -0.0352(2) 0.25468(12) 0.0415(9) Uani 1 1 d . . . . .
O009 O -0.2572(2) -0.1691(2) 0.40372(12) 0.0416(9) Uani 1 1 d . . . . .
O00A O -0.0891(3) -0.3469(2) 0.26456(12) 0.0510(11) Uani 1 1 d . . . . .
O00B O 0.3399(2) 0.1663(2) 0.30918(12) 0.0445(10) Uani 1 1 d . . . . .
O00C O 0.6235(2) -0.2476(2) 0.44985(13) 0.0437(10) Uani 1 1 d . . . . .
O00D O 0.5457(3) 0.4003(2) 0.00149(13) 0.0425(10) Uani 1 1 d . . . . .
N00E N -0.1782(3) -0.3158(2) 0.38987(14) 0.0346(10) Uani 1 1 d . . . . .
O00F O 0.2537(2) -0.4188(2) 0.51169(14) 0.0479(11) Uani 1 1 d . . . . .
O00G O 0.0575(3) 0.0476(2) 0.09595(13) 0.0487(11) Uani 1 1 d . . . . .
O00H O -0.0484(3) -0.4061(2) 0.50075(14) 0.0435(10) Uani 1 1 d . . . . .
N00I N -0.0595(3) -0.2820(2) 0.50126(13) 0.0321(10) Uani 1 1 d . . . . .
O00J O 0.0717(3) -0.1775(2) 0.59349(14) 0.0533(12) Uani 1 1 d . . . . .
N00K N -0.0700(3) -0.2913(2) 0.32223(13) 0.0344(10) Uani 1 1 d . . . . .
H00K H -0.045053 -0.291859 0.346558 0.041 Uiso 1 1 calc R U . . .
O00L O -0.3735(2) -0.3377(2) 0.29815(13) 0.0457(10) Uani 1 1 d . . . . .
N00M N 0.0893(3) 0.1979(2) 0.13759(14) 0.0342(10) Uani 1 1 d . . . . .
N00N N -0.0533(2) -0.1939(2) 0.37098(13) 0.0301(9) Uani 1 1 d . . . . .
O00O O 0.0129(3) -0.4855(2) 0.40863(14) 0.0463(10) Uani 1 1 d . . . . .
N00P N 0.4393(2) 0.3244(2) 0.06056(13) 0.0325(10) Uani 1 1 d . . . . .
O00Q O 0.7603(2) 0.1645(2) 0.09228(13) 0.0446(10) Uani 1 1 d . . . . .
O00R O 0.3782(3) 0.0496(2) 0.12237(14) 0.0538(12) Uani 1 1 d . . . . .
O00S O -0.1118(2) 0.2442(2) 0.05374(13) 0.0449(10) Uani 1 1 d . . . . .
N00T N 0.0478(3) -0.2082(2) 0.43865(13) 0.0314(9) Uani 1 1 d . . . . .
H00T H 0.021002 -0.235774 0.423446 0.038 Uiso 1 1 calc R U . . .
O00U O -0.1927(2) -0.0361(2) 0.34464(13) 0.0451(10) Uani 1 1 d . . . . .
N00V N 0.2703(3) -0.1710(2) 0.41748(13) 0.0349(10) Uani 1 1 d . . . . .
O00W O 0.8738(2) 0.3225(3) 0.20285(13) 0.0510(12) Uani 1 1 d . . . . .
O00X O 0.2261(2) 0.3707(2) 0.21584(14) 0.0507(11) Uani 1 1 d . . . . .
N00Y N 0.5607(3) 0.3884(2) 0.10189(14) 0.0369(11) Uani 1 1 d . . . . .
H00Y H 0.563118 0.354131 0.089333 0.044 Uiso 1 1 calc R U . . .
O00Z O 0.2937(3) -0.3918(2) 0.29268(14) 0.0527(11) Uani 1 1 d . . . . .
O010 O 0.4530(2) 0.0968(2) 0.04579(12) 0.0417(9) Uani 1 1 d . . . . .
O011 O 0.4448(3) -0.0590(2) 0.40336(14) 0.0490(11) Uani 1 1 d . . . . .
N012 N 0.0605(3) -0.3308(2) 0.44205(14) 0.0317(10) Uani 1 1 d . . . . .
O013 O 0.2281(3) 0.1922(2) 0.26771(15) 0.0550(12) Uani 1 1 d . . . . .
N014 N 0.1934(3) -0.2549(2) 0.30692(13) 0.0357(10) Uani 1 1 d . . . . .
O015 O 0.0842(2) 0.0196(2) 0.24287(14) 0.0495(11) Uani 1 1 d . . . . .
O016 O 0.2434(2) 0.4117(2) -0.00748(13) 0.0459(10) Uani 1 1 d . . . . .
O017 O 0.1210(3) -0.0674(2) 0.37144(14) 0.0516(11) Uani 1 1 d . . . . .
N018 N 0.3384(2) -0.3015(2) 0.32418(14) 0.0356(10) Uani 1 1 d . . . . .
H018 H 0.326311 -0.262814 0.325407 0.043 Uiso 1 1 calc R U . . .
O019 O 0.0299(3) -0.3149(3) 0.20787(14) 0.0631(14) Uani 1 1 d . . . . .
O01A O 0.1651(3) -0.1831(2) 0.19016(13) 0.0510(11) Uani 1 1 d . . . . .
N01B N 0.6623(3) 0.2245(2) 0.05507(14) 0.0361(10) Uani 1 1 d . . . . .
H01B H 0.643346 0.261585 0.053931 0.043 Uiso 1 1 calc R U . . .
N01C N 0.1451(3) 0.0845(2) 0.15025(14) 0.0377(11) Uani 1 1 d . . . . .
H01C H 0.153951 0.116212 0.165759 0.045 Uiso 1 1 calc R U . . .
C01D C 0.0239(3) -0.1491(3) 0.43074(15) 0.0309(11) Uani 1 1 d . . . . .
N01E N 0.1705(3) 0.2726(2) 0.07343(15) 0.0387(11) Uani 1 1 d . . . . .
H01E H 0.196202 0.257540 0.095460 0.046 Uiso 1 1 calc R U . . .
N01F N 0.2595(3) -0.1113(3) 0.27999(15) 0.0396(11) Uani 1 1 d . . . . .
N01H N 0.3364(3) -0.2818(2) 0.43014(14) 0.0349(10) Uani 1 1 d . . . . .
H01H H 0.315240 -0.268635 0.406805 0.042 Uiso 1 1 calc R U . . .
N01I N -0.0619(3) -0.3969(2) 0.40217(14) 0.0363(10) Uani 1 1 d . . . . .
H01I H -0.063389 -0.360746 0.412629 0.044 Uiso 1 1 calc R U . . .
N01J N 0.1626(3) -0.1593(3) 0.35023(13) 0.0374(11) Uani 1 1 d . . . . .
H01J H 0.198803 -0.186743 0.356636 0.045 Uiso 1 1 calc R U . . .
N01K N 0.3602(3) -0.0990(2) 0.34903(14) 0.0373(11) Uani 1 1 d . . . . .
H01K H 0.352986 -0.131413 0.334127 0.045 Uiso 1 1 calc R U . . .
O01L O 0.4405(3) 0.4009(2) -0.04849(17) 0.0624(14) Uani 1 1 d . . . . .
N01M N 0.2457(3) 0.0956(2) 0.21867(14) 0.0327(10) Uani 1 1 d . . . . .
N01N N 0.1778(3) 0.2836(2) 0.18021(15) 0.0396(11) Uani 1 1 d . . . . .
H01N H 0.188682 0.245074 0.177487 0.047 Uiso 1 1 calc R U . . .
N01O N -0.1628(3) -0.2291(2) 0.44318(14) 0.0355(10) Uani 1 1 d . . . . .
H01O H -0.146352 -0.266919 0.445448 0.043 Uiso 1 1 calc R U . . .
O01P O 0.4886(3) 0.2822(3) 0.29420(14) 0.0639(15) Uani 1 1 d . . . . .
N01Q N 0.2342(3) 0.1599(2) 0.08197(14) 0.0338(10) Uani 1 1 d . . . . .
O01R O 0.4246(3) 0.1731(2) -0.09369(13) 0.0510(11) Uani 1 1 d . . . . .
N01S N 0.5585(3) 0.2775(2) -0.00181(14) 0.0353(10) Uani 1 1 d . . . . .
O01T O 0.2747(3) -0.2114(3) 0.23309(16) 0.0592(13) Uani 1 1 d . . . . .
C01U C -0.2330(3) -0.2725(3) 0.38275(16) 0.0311(11) Uani 1 1 d . . . . .
N01V N 0.3443(3) 0.1422(3) 0.14693(15) 0.0406(11) Uani 1 1 d . . . . .
H01V H 0.310098 0.171482 0.141579 0.049 Uiso 1 1 calc R U . . .
O01W O 0.0545(3) -0.4049(3) 0.55191(18) 0.0669(15) Uani 1 1 d . . . . .
N01Y N 0.4547(3) 0.2005(2) 0.06056(14) 0.0362(10) Uani 1 1 d . . . . .
H01Y H 0.481610 0.227105 0.076478 0.043 Uiso 1 1 calc R U . . .
N01Z N 0.6787(3) 0.3091(2) 0.11063(14) 0.0359(11) Uani 1 1 d . . . . .
N020 N 0.4211(3) -0.2109(2) 0.36469(13) 0.0342(10) Uani 1 1 d . . . . .
C021 C -0.0408(3) -0.1436(3) 0.39381(15) 0.0305(11) Uani 1 1 d . . . . .
N022 N 0.3201(3) 0.2337(3) 0.19443(14) 0.0377(11) Uani 1 1 d . . . . .
O023 O 0.1569(5) 0.0210(3) -0.00195(15) 0.100(3) Uani 1 1 d D . . . .
C024 C -0.0693(3) -0.2192(2) 0.50435(16) 0.0300(11) Uani 1 1 d . . . . .
N025 N 0.5582(3) 0.1833(2) 0.12677(13) 0.0344(10) Uani 1 1 d . . . . .
O026 O 0.1191(3) 0.3638(2) 0.04537(14) 0.0553(12) Uani 1 1 d . . . . .
C027 C 0.4926(3) 0.4208(3) 0.09100(17) 0.0362(12) Uani 1 1 d . . . . .
C028 C 0.0497(3) 0.1550(3) 0.11410(17) 0.0377(13) Uani 1 1 d . . . . .
C029 C -0.1892(3) -0.3677(3) 0.36703(17) 0.0358(12) Uani 1 1 d . . . . .
O02A O 0.6002(3) 0.3309(3) 0.23648(14) 0.0629(14) Uani 1 1 d . . . . .
C02B C 0.6181(3) 0.1792(3) 0.16003(15) 0.0339(12) Uani 1 1 d . . . . .
C02C C 0.2521(3) 0.0436(3) 0.19759(16) 0.0330(11) Uani 1 1 d . . . . .
C02D C -0.0063(3) -0.3090(3) 0.52951(17) 0.0360(12) Uani 1 1 d . . . . .
C02E C 0.1479(3) -0.3809(3) 0.36108(16) 0.0330(11) Uani 1 1 d . . . . .
C02F C 0.1166(3) -0.2987(3) 0.46756(15) 0.0293(11) Uani 1 1 d . . . . .
C02G C 0.1816(3) -0.3269(3) 0.49294(16) 0.0325(11) Uani 1 1 d . . . . .
C02H C 0.2061(3) -0.3046(3) 0.28748(16) 0.0370(12) Uani 1 1 d . . . . .
C02I C 0.6287(3) 0.4039(3) 0.13154(17) 0.0366(12) Uani 1 1 d . . . . .
C02J C 0.0037(3) -0.3776(3) 0.52841(19) 0.0407(14) Uani 1 1 d . . . . .
C02K C 0.3295(3) -0.1772(3) 0.45045(16) 0.0332(12) Uani 1 1 d . . . . .
C02L C -0.2191(3) -0.2177(3) 0.41064(17) 0.0329(11) Uani 1 1 d . . . . .
C02M C 0.1095(3) -0.2322(3) 0.46772(15) 0.0298(11) Uani 1 1 d . . . . .
C02N C 0.2091(3) -0.3503(3) 0.38743(16) 0.0344(12) Uani 1 1 d . . . . .
H02N H 0.202115 -0.308795 0.393461 0.041 Uiso 1 1 calc R U . . .
C02O C 0.4286(3) 0.3851(3) 0.06368(18) 0.0363(12) Uani 1 1 d . . . . .
C02P C 0.2325(3) -0.1178(3) 0.41206(16) 0.0342(12) Uani 1 1 d . . . . .
N02Q N 0.5762(3) 0.2793(3) 0.17809(14) 0.0410(11) Uani 1 1 d . . . . .
H02Q H 0.550173 0.281539 0.154011 0.049 Uiso 1 1 calc R U . . .
C02R C 0.1958(3) 0.0344(3) 0.16056(16) 0.0327(11) Uani 1 1 d . . . . .
C02S C 0.5272(3) -0.1738(3) 0.41662(17) 0.0371(12) Uani 1 1 d . . . . .
H02S H 0.550278 -0.140439 0.431945 0.045 Uiso 1 1 calc R U . . .
O02T O 0.5230(4) -0.2994(3) 0.5853(2) 0.0879(19) Uani 1 1 d . . . . .
C02U C 0.3389(3) 0.1913(3) 0.00552(17) 0.0387(13) Uani 1 1 d . . . . .
H02U H 0.345622 0.148530 0.003686 0.046 Uiso 1 1 calc R U . . .
C02V C 0.3876(3) 0.2005(3) 0.20569(17) 0.0393(13) Uani 1 1 d . . . . .
C02W C 0.3638(3) 0.4168(3) 0.04301(18) 0.0386(13) Uani 1 1 d . . . . .
H02W H 0.357538 0.458981 0.047642 0.046 Uiso 1 1 calc R U . . .
C02X C 0.2341(3) 0.3175(3) 0.20406(17) 0.0378(12) Uani 1 1 d . . . . .
C02Y C 0.0182(3) -0.3758(3) 0.31791(16) 0.0333(11) Uani 1 1 d . . . . .
C02Z C 0.3912(3) 0.2258(3) 0.03268(16) 0.0344(12) Uani 1 1 d . . . . .
C030 C 0.5450(4) 0.1143(3) -0.0400(2) 0.0470(15) Uani 1 1 d . . . . .
H030 H 0.518067 0.090364 -0.060960 0.056 Uiso 1 1 calc R U . . .
C031 C 0.3522(4) -0.1279(3) 0.47767(17) 0.0409(13) Uani 1 1 d . . . . .
C032 C 0.2779(3) -0.3783(3) 0.40452(18) 0.0368(12) Uani 1 1 d . . . . .
C033 C 0.3096(3) -0.0028(3) 0.20951(17) 0.0363(12) Uani 1 1 d . . . . .
C034 C 0.4274(3) 0.3372(3) 0.15947(17) 0.0389(13) Uani 1 1 d . . . . .
H034 H 0.433126 0.297403 0.149846 0.047 Uiso 1 1 calc R U . . .
O035 O 0.3280(3) -0.0268(2) 0.49704(14) 0.0645(14) Uani 1 1 d . . . . .
C036 C 0.2356(3) -0.2883(3) 0.51971(18) 0.0451(16) Uani 1 1 d . . . . .
H036 H 0.278257 -0.306292 0.536814 0.054 Uiso 1 1 calc R U . . .
C037 C 0.6294(3) 0.2304(3) 0.18653(17) 0.0380(13) Uani 1 1 d . . . . .
C038 C -0.1407(3) -0.1274(3) 0.47539(19) 0.0379(12) Uani 1 1 d . . . . .
H038 H -0.178160 -0.108342 0.455781 0.046 Uiso 1 1 calc R U . . .
C039 C 0.3365(4) 0.0951(3) 0.12001(19) 0.0439(14) Uani 1 1 d . . . . .
C03A C 0.4543(3) -0.2688(3) 0.36943(16) 0.0316(11) Uani 1 1 d . . . . .
C03B C -0.1269(3) -0.1897(3) 0.47369(17) 0.0341(12) Uani 1 1 d . . . . .
C03C C -0.1448(3) -0.0857(3) 0.35460(19) 0.0417(14) Uani 1 1 d . . . . .
C03D C 0.4259(3) -0.2437(3) 0.49149(18) 0.0414(14) Uani 1 1 d . . . . .
H03D H 0.450682 -0.282091 0.496583 0.050 Uiso 1 1 calc R U . . .
C03E C -0.1240(3) -0.2423(3) 0.31135(16) 0.0348(12) Uani 1 1 d . . . . .
C03F C 0.4203(3) -0.1028(3) 0.38119(18) 0.0394(13) Uani 1 1 d . . . . .
C03G C 0.3596(3) 0.0616(3) 0.26684(17) 0.0367(12) Uani 1 1 d . . . . .
H03G H 0.396071 0.070018 0.290091 0.044 Uiso 1 1 calc R U . . .
C03H C 0.3669(3) -0.2360(3) 0.45816(16) 0.0325(11) Uani 1 1 d . . . . .
C03I C -0.3118(3) -0.3269(3) 0.32882(17) 0.0377(13) Uani 1 1 d . . . . .
C03J C -0.1833(3) -0.2424(3) 0.27841(17) 0.0381(13) Uani 1 1 d . . . . .
H03J H -0.191706 -0.276917 0.261785 0.046 Uiso 1 1 calc R U . . .
C03K C -0.3003(3) -0.2748(3) 0.35245(18) 0.0365(12) Uani 1 1 d . . . . .
H03K H -0.336125 -0.242154 0.348428 0.044 Uiso 1 1 calc R U . . .
C03L C 0.1249(3) -0.2233(3) 0.29303(16) 0.0347(12) Uani 1 1 d . . . . .
C03M C 0.7566(3) 0.3653(4) 0.16692(19) 0.0454(15) Uani 1 1 d . . . . .
C03N C 0.5600(3) -0.2330(3) 0.42168(16) 0.0358(12) Uani 1 1 d . . . . .
C03O C 0.1031(3) 0.3034(3) 0.15912(17) 0.0344(12) Uani 1 1 d . . . . .
C03P C 0.2966(3) 0.1029(3) 0.25271(17) 0.0343(12) Uani 1 1 d . . . . .
C03Q C 0.1381(3) 0.2293(3) 0.04489(18) 0.0380(13) Uani 1 1 d . . . . .
C03R C 0.6656(3) 0.1258(3) 0.16789(17) 0.0367(12) Uani 1 1 d . . . . .
C03S C 0.2753(3) 0.2212(3) -0.01946(18) 0.0442(15) Uani 1 1 d . . . . .
H03S H 0.240575 0.197791 -0.037974 0.053 Uiso 1 1 calc R U . . .
C03T C 0.4446(3) 0.2161(3) 0.24077(18) 0.0443(15) Uani 1 1 d . . . . .
C03U C 0.3836(3) 0.2917(3) 0.03474(16) 0.0366(13) Uani 1 1 d . . . . .
C03V C 0.6279(3) 0.1855(3) 0.02402(16) 0.0332(11) Uani 1 1 d . . . . .
C03W C 0.4659(3) 0.1126(3) 0.19369(19) 0.0465(15) Uani 1 1 d . . . . .
H03W H 0.473751 0.078204 0.178738 0.056 Uiso 1 1 calc R U . . .
C03X C 0.3093(4) -0.0576(3) 0.18680(17) 0.0386(13) Uani 1 1 d . . . . .
H03X H 0.346384 -0.088469 0.195194 0.046 Uiso 1 1 calc R U . . .
C03Y C 0.7216(3) 0.2128(3) 0.08718(17) 0.0378(13) Uani 1 1 d . . . . .
C03Z C 0.0763(3) -0.3485(3) 0.34415(17) 0.0355(12) Uani 1 1 d . . . . .
H03Z H 0.070290 -0.307517 0.351613 0.043 Uiso 1 1 calc R U . . .
C040 C -0.1113(3) -0.1909(3) 0.33768(15) 0.0302(11) Uani 1 1 d . . . . .
C041 C -0.1602(3) -0.1371(3) 0.32844(16) 0.0361(12) Uani 1 1 d . . . . .
C042 C 0.1458(3) -0.0771(3) 0.23154(18) 0.0382(13) Uani 1 1 d . . . . .
H042 H 0.110239 -0.085207 0.207919 0.046 Uiso 1 1 calc R U . . .
C043 C -0.0103(3) 0.2725(3) 0.10761(17) 0.0342(12) Uani 1 1 d . . . . .
C044 C 0.0408(4) -0.2763(3) 0.56152(18) 0.0425(14) Uani 1 1 d . . . . .
H044 H 0.078213 -0.297108 0.580251 0.051 Uiso 1 1 calc R U . . .
C045 C 0.3653(3) 0.0085(3) 0.24509(16) 0.0334(11) Uani 1 1 d . . . . .
C046 C 0.1534(3) -0.3289(3) 0.25460(18) 0.0456(15) Uani 1 1 d . . . . .
H046 H 0.164493 -0.365736 0.242820 0.055 Uiso 1 1 calc R U . . .
C047 C 0.1903(3) -0.3925(3) 0.48842(19) 0.0421(15) Uani 1 1 d . . . . .
C048 C 0.6489(3) 0.0743(3) 0.14149(17) 0.0360(12) Uani 1 1 d . . . . .
C049 C 0.3084(3) 0.3854(3) 0.01550(18) 0.0387(13) Uani 1 1 d . . . . .
C04A C 0.1082(3) -0.1707(3) 0.31456(16) 0.0381(13) Uani 1 1 d . . . . .
C04B C 0.4670(4) 0.2092(3) -0.06483(18) 0.0407(14) Uani 1 1 d . . . . .
C04C C 0.0596(3) 0.2560(3) 0.13417(17) 0.0347(12) Uani 1 1 d . . . . .
C04D C 0.2831(3) -0.3375(3) 0.30111(17) 0.0387(13) Uani 1 1 d . . . . .
C04E C 0.4816(3) -0.0282(3) 0.29020(17) 0.0390(13) Uani 1 1 d . . . . .
H04A H 0.458348 -0.027346 0.313192 0.047 Uiso 1 1 calc R U . . .
H04B H 0.510296 0.010182 0.289420 0.047 Uiso 1 1 calc R U . . .
C04F C -0.2557(3) -0.3764(3) 0.33552(18) 0.0372(12) Uani 1 1 d . . . . .
C04G C 0.0832(3) 0.0899(3) 0.11871(18) 0.0370(12) Uani 1 1 d . . . . .
C04H C 0.2067(3) -0.1191(3) 0.24579(18) 0.0395(13) Uani 1 1 d . . . . .
C04I C 0.1736(3) 0.1686(3) 0.04963(17) 0.0353(12) Uani 1 1 d . . . . .
C04J C -0.2630(4) -0.4331(3) 0.3134(2) 0.0501(16) Uani 1 1 d . . . . .
H04J H -0.305965 -0.439536 0.292635 0.060 Uiso 1 1 calc R U . . .
C04K C 0.5274(3) 0.1781(3) -0.03733(16) 0.0364(12) Uani 1 1 d . . . . .
C04L C 0.1566(4) -0.4442(3) 0.35151(17) 0.0380(12) Uani 1 1 d . . . . .
C04M C 0.5264(3) -0.2823(3) 0.39698(18) 0.0379(13) Uani 1 1 d . . . . .
C04N C 0.5866(3) 0.0780(3) 0.10847(16) 0.0358(12) Uani 1 1 d . . . . .
H04N H 0.573443 0.044796 0.091077 0.043 Uiso 1 1 calc R U . . .
C04O C 0.2828(4) 0.1587(3) 0.27597(19) 0.0437(14) Uani 1 1 d . . . . .
C04P C 0.6849(4) -0.0280(3) 0.12531(19) 0.0438(14) Uani 1 1 d . . . . .
H04C H 0.686953 -0.016815 0.098408 0.053 Uiso 1 1 calc R U . . .
H04D H 0.633918 -0.045741 0.125071 0.053 Uiso 1 1 calc R U . . .
C04Q C 0.1661(3) -0.1114(3) 0.37585(17) 0.0369(13) Uani 1 1 d . . . . .
C04R C 0.4132(3) -0.3182(3) 0.34655(17) 0.0356(12) Uani 1 1 d . . . . .
C04S C -0.0833(3) -0.0882(3) 0.38687(17) 0.0359(12) Uani 1 1 d . . . . .
H04S H -0.070389 -0.054055 0.403566 0.043 Uiso 1 1 calc R U . . .
C04T C -0.0981(3) -0.0926(3) 0.5069(2) 0.0425(14) Uani 1 1 d . . . . .
H04T H -0.107750 -0.050094 0.507734 0.051 Uiso 1 1 calc R U . . .
C04U C -0.0521(3) -0.3386(3) 0.29843(16) 0.0383(13) Uani 1 1 d . . . . .
C04V C -0.0473(3) 0.2249(3) 0.08152(17) 0.0382(13) Uani 1 1 d . . . . .
C04W C 0.3480(4) 0.4304(3) 0.15724(19) 0.0418(14) Uani 1 1 d . . . . .
C04X C 0.3600(4) 0.2013(4) -0.1215(2) 0.0518(17) Uani 1 1 d . . . . .
H04E H 0.379354 0.231788 -0.137678 0.062 Uiso 1 1 calc R U . . .
H04F H 0.325181 0.222098 -0.107401 0.062 Uiso 1 1 calc R U . . .
C04Y C 0.8126(3) 0.3166(4) 0.17145(18) 0.0437(15) Uani 1 1 d . . . . .
C04Z C 0.4005(3) 0.1494(3) 0.18201(17) 0.0388(13) Uani 1 1 d . . . . .
C050 C 0.1388(3) -0.0250(3) 0.25209(18) 0.0401(13) Uani 1 1 d . . . . .
C051 C 0.3085(3) -0.0499(3) 0.33669(18) 0.0383(13) Uani 1 1 d . . . . .
C052 C 0.3363(3) -0.3456(3) 0.43553(18) 0.0357(12) Uani 1 1 d . . . . .
C053 C 0.1615(3) -0.1967(3) 0.49441(17) 0.0380(13) Uani 1 1 d . . . . .
H053 H 0.155343 -0.153829 0.495633 0.046 Uiso 1 1 calc R U . . .
C054 C 0.4550(3) 0.2723(3) -0.06013(18) 0.0408(13) Uani 1 1 d . . . . .
H054 H 0.415710 0.293447 -0.077622 0.049 Uiso 1 1 calc R U . . .
C055 C 0.1270(4) -0.5794(3) 0.3715(2) 0.0514(15) Uani 1 1 d . . . . .
H05A H 0.171121 -0.595964 0.362649 0.077 Uiso 1 1 calc R U . . .
H05B H 0.096922 -0.612921 0.378855 0.077 Uiso 1 1 calc R U . . .
H05C H 0.144991 -0.552790 0.393913 0.077 Uiso 1 1 calc R U . . .
C056 C 0.6889(3) 0.3583(3) 0.13602(17) 0.0379(13) Uani 1 1 d . . . . .
C057 C 0.5600(4) 0.3241(3) 0.20314(19) 0.0445(15) Uani 1 1 d . . . . .
C058 C 0.7280(3) 0.1249(3) 0.20144(17) 0.0436(14) Uani 1 1 d . . . . .
H058 H 0.760824 0.090465 0.206712 0.052 Uiso 1 1 calc R U . . .
C059 C 0.7059(4) -0.2348(4) 0.51464(18) 0.0464(15) Uani 1 1 d . . . . .
H059 H 0.749343 -0.253250 0.504907 0.056 Uiso 1 1 calc R U . . .
C05A C 0.0223(4) -0.4427(3) 0.31092(16) 0.0408(12) Uani 1 1 d . . . . .
C05B C 0.3063(4) 0.0038(3) 0.3586(2) 0.0449(14) Uani 1 1 d . . . . .
H05D H 0.342534 0.009614 0.382329 0.054 Uiso 1 1 calc R U . . .
C05C C 0.6518(3) -0.2024(3) 0.48024(18) 0.0429(14) Uani 1 1 d . . . . .
H05E H 0.608296 -0.183649 0.489114 0.052 Uiso 1 1 calc R U . . .
H05F H 0.679924 -0.169667 0.469895 0.052 Uiso 1 1 calc R U . . .
C05D C 0.5563(4) -0.3424(3) 0.39832(19) 0.0462(15) Uani 1 1 d . . . . .
H05G H 0.603045 -0.351723 0.415953 0.055 Uiso 1 1 calc R U . . .
C05E C -0.0266(3) -0.1825(3) 0.53564(17) 0.0348(12) Uani 1 1 d . . . . .
C05F C 0.7491(4) -0.0753(3) 0.1418(2) 0.0484(16) Uani 1 1 d . . . . .
H05J H 0.799303 -0.056828 0.139914 0.058 Uiso 1 1 calc R U . . .
C05G C 0.0693(3) -0.3917(3) 0.44049(16) 0.0325(11) Uani 1 1 d . . . . .
C05H C 0.1968(3) -0.0186(3) 0.13908(18) 0.0382(13) Uani 1 1 d . . . . .
H05K H 0.159648 -0.024278 0.115668 0.046 Uiso 1 1 calc R U . . .
C05I C 0.0865(3) -0.4777(3) 0.33274(16) 0.0402(12) Uani 1 1 d . . . . .
C05J C 0.2183(4) 0.4342(3) 0.1118(2) 0.0458(15) Uani 1 1 d . . . . .
C05K C 0.2209(4) -0.1759(3) 0.22325(17) 0.0423(14) Uani 1 1 d . . . . .
C05L C -0.1279(3) -0.4136(3) 0.37443(17) 0.0378(12) Uani 1 1 d . . . . .
C05M C 0.5698(3) 0.2154(3) -0.00600(17) 0.0353(12) Uani 1 1 d . . . . .
O05N O 0.5564(5) -0.1717(4) 0.1572(3) 0.128(3) Uani 1 1 d . . . . .
C05O C 0.4444(3) -0.3766(3) 0.34831(18) 0.0425(13) Uani 1 1 d . . . . .
H05O H 0.417782 -0.408513 0.332848 0.051 Uiso 1 1 calc R U . . .
C05P C -0.2209(3) -0.1377(3) 0.29335(17) 0.0382(13) Uani 1 1 d . . . . .
H05P H -0.252923 -0.103063 0.286577 0.046 Uiso 1 1 calc R U . . .
C05Q C -0.2317(3) -0.1893(4) 0.26989(18) 0.0449(15) Uani 1 1 d . . . . .
H05Q H -0.272271 -0.189629 0.247529 0.054 Uiso 1 1 calc R U . . .
C05R C -0.1392(4) -0.4682(3) 0.35297(19) 0.0461(14) Uani 1 1 d . . . . .
H05R H -0.101646 -0.499407 0.358500 0.055 Uiso 1 1 calc R U . . .
C05S C -0.4908(4) -0.3113(4) 0.2518(2) 0.0590(19) Uani 1 1 d . . . . .
H05S H -0.513866 -0.349508 0.259678 0.071 Uiso 1 1 calc R U . . .
C05T C 0.0335(5) -0.3777(4) 0.1956(2) 0.071(2) Uani 1 1 d . . . . .
H05H H 0.039317 -0.405520 0.218109 0.085 Uiso 1 1 calc R U . . .
H05I H 0.077813 -0.383579 0.183345 0.085 Uiso 1 1 calc R U . . .
C05U C 0.3073(4) -0.0721(3) 0.47017(19) 0.0476(15) Uani 1 1 d . . . . .
C05V C 0.2272(4) 0.3695(3) 0.10162(19) 0.0394(13) Uani 1 1 d . . . . .
C05W C 0.6913(3) 0.2281(4) 0.21940(17) 0.0443(15) Uani 1 1 d . . . . .
H05W H 0.700512 0.261616 0.236837 0.053 Uiso 1 1 calc R U . . .
C05X C 0.5033(3) 0.3035(3) -0.02850(17) 0.0377(13) Uani 1 1 d . . . . .
C05Y C 0.2492(4) 0.0499(3) 0.3449(2) 0.0443(14) Uani 1 1 d . . . . .
H05Y H 0.249324 0.086489 0.359259 0.053 Uiso 1 1 calc R U . . .
C05Z C 0.1943(3) -0.0121(3) 0.28824(18) 0.0403(13) Uani 1 1 d . . . . .
C060 C 0.2702(3) 0.1053(3) 0.08485(18) 0.0390(13) Uani 1 1 d . . . . .
C061 C 0.4314(3) 0.2696(4) 0.26160(18) 0.0483(16) Uani 1 1 d . . . . .
C062 C 0.0766(4) -0.5422(3) 0.33843(18) 0.0460(13) Uani 1 1 d . . . . .
C063 C 0.2537(3) -0.0649(3) 0.15211(18) 0.0401(13) Uani 1 1 d . . . . .
H063 H 0.253826 -0.100821 0.137120 0.048 Uiso 1 1 calc R U . . .
C064 C 0.3662(4) -0.4696(4) 0.4045(2) 0.0575(18) Uani 1 1 d . . . . .
H064 H 0.403181 -0.452195 0.425037 0.069 Uiso 1 1 calc R U . . .
C065 C 0.4570(3) -0.1658(3) 0.38726(16) 0.0331(11) Uani 1 1 d . . . . .
C066 C 0.2343(4) -0.4696(3) 0.36105(18) 0.0406(13) Uani 1 1 d . . . . .
C067 C 0.4135(4) -0.1368(3) 0.51112(18) 0.0436(14) Uani 1 1 d . . . . .
H067 H 0.430236 -0.104264 0.528675 0.052 Uiso 1 1 calc R U . . .
C068 C 0.7397(4) 0.1759(4) 0.22630(18) 0.0458(15) Uani 1 1 d . . . . .
H068 H 0.780990 0.175382 0.248324 0.055 Uiso 1 1 calc R U . . .
C069 C 0.0305(3) -0.2139(3) 0.56439(17) 0.0403(13) Uani 1 1 d . . . . .
C06A C 0.4004(4) 0.4516(3) 0.19312(19) 0.0497(15) Uani 1 1 d . . . . .
C06B C -0.0114(4) -0.1535(4) 0.2667(2) 0.0567(19) Uani 1 1 d . . . . .
H06B H -0.055481 -0.129212 0.257306 0.068 Uiso 1 1 calc R U . . .
C06C C 0.1671(4) 0.3362(3) 0.07126(19) 0.0431(14) Uani 1 1 d . . . . .
C06D C 0.8025(3) 0.2678(3) 0.14596(17) 0.0413(14) Uani 1 1 d . . . . .
H06D H 0.839394 0.236120 0.148403 0.050 Uiso 1 1 calc R U . . .
C06E C 0.0842(4) 0.1360(4) -0.01143(19) 0.0521(17) Uani 1 1 d . . . . .
H06E H 0.065809 0.105320 -0.030133 0.063 Uiso 1 1 calc R U . . .
C06F C 0.3606(4) -0.4905(4) 0.5238(2) 0.0531(18) Uani 1 1 d . . . . .
H06F H 0.391939 -0.452369 0.525753 0.064 Uiso 1 1 calc R U . . .
C06G C 0.3574(3) 0.3696(3) 0.14446(18) 0.0398(13) Uani 1 1 d . . . . .
C06H C 0.4888(4) 0.3618(3) 0.18814(19) 0.0456(15) Uani 1 1 d . . . . .
C06I C 0.2841(4) 0.4669(3) 0.13432(19) 0.0465(15) Uani 1 1 d . . . . .
C06J C 0.2528(3) -0.0583(3) 0.30062(17) 0.0358(12) Uani 1 1 d . . . . .
C06K C 0.0778(4) 0.2409(3) 0.01244(18) 0.0409(13) Uani 1 1 d . . . . .
H06K H 0.054439 0.279929 0.009043 0.049 Uiso 1 1 calc R U . . .
C06L C 0.2494(5) 0.0560(3) 0.05802(18) 0.0520(18) Uani 1 1 d . . . . .
H06L H 0.277351 0.018809 0.061275 0.062 Uiso 1 1 calc R U . . .
C06M C -0.4297(3) -0.2873(4) 0.2871(2) 0.0474(16) Uani 1 1 d . . . . .
H06A H -0.404176 -0.250363 0.279922 0.057 Uiso 1 1 calc R U . . .
H06C H -0.453987 -0.277046 0.308970 0.057 Uiso 1 1 calc R U . . .
C06N C -0.0185(3) 0.1654(3) 0.08519(18) 0.0392(13) Uani 1 1 d . . . . .
H06N H -0.043160 0.133340 0.069152 0.047 Uiso 1 1 calc R U . . .
C06O C 0.6025(4) 0.0881(3) -0.0112(2) 0.0479(15) Uani 1 1 d . . . . .
H06O H 0.613793 0.046016 -0.012891 0.057 Uiso 1 1 calc R U . . .
C06P C 0.6445(3) 0.1229(3) 0.02073(19) 0.0428(14) Uani 1 1 d . . . . .
H06P H 0.683532 0.104061 0.039639 0.051 Uiso 1 1 calc R U . . .
C06Q C 0.5448(3) 0.1346(3) 0.10284(15) 0.0323(11) Uani 1 1 d . . . . .
C06R C 0.2975(3) 0.3409(3) 0.11577(17) 0.0368(12) Uani 1 1 d . . . . .
H06R H 0.306289 0.301553 0.106344 0.044 Uiso 1 1 calc R U . . .
C06S C 0.1464(4) 0.1220(3) 0.02139(17) 0.0415(13) Uani 1 1 d . . . . .
C06T C 0.7340(3) 0.2668(3) 0.11549(17) 0.0374(13) Uani 1 1 d . . . . .
C06U C 0.4482(4) -0.1947(3) 0.51727(18) 0.0461(15) Uani 1 1 d . . . . .
H06U H 0.487974 -0.200862 0.539561 0.055 Uiso 1 1 calc R U . . .
C06V C 0.3173(3) 0.3213(3) 0.01032(16) 0.0396(13) Uani 1 1 d . . . . .
C06W C 0.0408(3) -0.1356(4) 0.30129(19) 0.0469(15) Uani 1 1 d . . . . .
H06W H 0.030757 -0.100761 0.315323 0.056 Uiso 1 1 calc R U . . .
C06X C 0.2931(4) -0.4401(3) 0.3912(2) 0.0424(14) Uani 1 1 d . . . . .
C06Y C 0.0847(4) -0.2970(4) 0.24000(19) 0.0503(17) Uani 1 1 d . . . . .
C06Z C 0.0518(4) 0.1928(4) -0.01567(19) 0.0483(15) Uani 1 1 d . . . . .
H06Z H 0.011500 0.200992 -0.037423 0.058 Uiso 1 1 calc R U . . .
C070 C 0.2191(4) 0.4715(3) 0.0044(2) 0.0493(16) Uani 1 1 d . . . . .
H07M H 0.255562 0.503772 0.000697 0.059 Uiso 1 1 calc R U . . .
H07N H 0.215797 0.470921 0.032007 0.059 Uiso 1 1 calc R U . . .
C071 C 0.1942(3) 0.0414(3) 0.3112(2) 0.0438(14) Uani 1 1 d . . . . .
H071 H 0.155927 0.071547 0.303206 0.053 Uiso 1 1 calc R U . . .
C072 C 0.2811(4) -0.4772(3) 0.4990(2) 0.0493(16) Uani 1 1 d . . . . .
H07A H 0.283640 -0.474640 0.471315 0.059 Uiso 1 1 calc R U . . .
H07B H 0.245360 -0.510431 0.501917 0.059 Uiso 1 1 calc R U . . .
C073 C 0.0001(4) -0.2048(4) 0.2464(2) 0.0523(17) Uani 1 1 d . . . . .
H073 H -0.037476 -0.216601 0.224278 0.063 Uiso 1 1 calc R U . . .
C074 C -0.0390(4) -0.4757(3) 0.28584(19) 0.0513(15) Uani 1 1 d . . . . .
H074 H -0.078097 -0.454079 0.268553 0.062 Uiso 1 1 calc R U . . .
C075 C -0.1421(4) 0.2009(3) 0.02220(18) 0.0452(14) Uani 1 1 d . . . . .
H07O H -0.170311 0.167632 0.031952 0.054 Uiso 1 1 calc R U . . .
H07P H -0.099464 0.182593 0.012335 0.054 Uiso 1 1 calc R U . . .
C076 C 0.7039(4) 0.4619(3) 0.1850(2) 0.0509(16) Uani 1 1 d . . . . .
H076 H 0.709292 0.496842 0.201216 0.061 Uiso 1 1 calc R U . . .
C077 C 0.4925(3) 0.3724(3) -0.02656(19) 0.0422(14) Uani 1 1 d . . . . .
C078 C 0.2478(4) -0.0672(3) 0.43761(19) 0.0473(15) Uani 1 1 d . . . . .
H078 H 0.218278 -0.031010 0.432614 0.057 Uiso 1 1 calc R U . . .
C079 C 0.2251(3) -0.2275(3) 0.52017(18) 0.0408(13) Uani 1 1 d . . . . .
H079 H 0.260694 -0.203657 0.538030 0.049 Uiso 1 1 calc R U . . .
C07A C 0.5120(3) 0.1766(4) 0.2516(2) 0.0499(16) Uani 1 1 d . . . . .
H07Q H 0.549553 0.185008 0.274439 0.060 Uiso 1 1 calc R U . . .
C07B C 0.2634(3) 0.2842(3) -0.01711(16) 0.0372(13) Uani 1 1 d . . . . .
H07R H 0.220174 0.302734 -0.033431 0.045 Uiso 1 1 calc R U . . .
C07C C 0.6363(4) 0.4556(3) 0.15527(19) 0.0490(15) Uani 1 1 d . . . . .
H07S H 0.597280 0.485782 0.151666 0.059 Uiso 1 1 calc R U . . .
C07D C 0.5180(3) -0.3880(3) 0.3740(2) 0.0459(14) Uani 1 1 d . . . . .
H07D H 0.540521 -0.427277 0.374397 0.055 Uiso 1 1 calc R U . . .
C07E C 0.3658(3) 0.3035(4) 0.24968(19) 0.0487(16) Uani 1 1 d . . . . .
H07T H 0.357449 0.339764 0.262892 0.058 Uiso 1 1 calc R U . . .
C07F C 0.0024(4) 0.3769(3) 0.1333(2) 0.0501(16) Uani 1 1 d . . . . .
H07U H -0.017440 0.416968 0.133842 0.060 Uiso 1 1 calc R U . . .
C07G C -0.0425(3) -0.1184(3) 0.53672(19) 0.0408(13) Uani 1 1 d . . . . .
H07G H -0.015698 -0.093863 0.557390 0.049 Uiso 1 1 calc R U . . .
C07H C -0.1817(4) 0.0177(3) 0.3707(2) 0.0514(16) Uani 1 1 d . . . . .
H07C H -0.130799 0.036076 0.371681 0.062 Uiso 1 1 calc R U . . .
H07E H -0.184548 0.005235 0.397273 0.062 Uiso 1 1 calc R U . . .
C07I C 0.5951(4) -0.0839(4) 0.3316(2) 0.0576(19) Uani 1 1 d . . . . .
H07V H 0.623035 -0.045178 0.334755 0.086 Uiso 1 1 calc R U . . .
H07Y H 0.631183 -0.117644 0.331990 0.086 Uiso 1 1 calc R U . . .
H H 0.568393 -0.089012 0.352842 0.086 Uiso 1 1 calc R U . . .
C07J C 0.9323(4) 0.2741(4) 0.20935(19) 0.0517(17) Uani 1 1 d . . . . .
H07Z H 0.962055 0.275380 0.188798 0.062 Uiso 1 1 calc R U . . .
HA H 0.907472 0.233588 0.208562 0.062 Uiso 1 1 calc R U . . .
C07K C 0.0048(3) -0.4295(3) 0.41524(18) 0.0386(13) Uani 1 1 d . . . . .
C07L C 0.7627(4) 0.4183(3) 0.1911(2) 0.0493(16) Uani 1 1 d . . . . .
H07 H 0.806724 0.423997 0.211330 0.059 Uiso 1 1 calc R U . . .
C07M C 0.9420(4) 0.2752(3) 0.28209(18) 0.0534(15) Uani 1 1 d . . . . .
H2 H 0.900880 0.305512 0.279433 0.080 Uiso 1 1 calc R U . . .
HB H 0.977436 0.280322 0.307273 0.080 Uiso 1 1 calc R U . . .
HC H 0.919971 0.234144 0.280337 0.080 Uiso 1 1 calc R U . . .
C07N C -0.0395(4) 0.3344(3) 0.10743(19) 0.0451(14) Uani 1 1 d . . . . .
H3 H -0.085917 0.345866 0.090196 0.054 Uiso 1 1 calc R U . . .
C07O C 0.3104(3) 0.2823(3) 0.21660(17) 0.0372(12) Uani 1 1 d . . . . .
C07P C -0.0437(4) -0.4737(3) 0.4998(2) 0.0524(17) Uani 1 1 d . . . . .
H07F H -0.081702 -0.489292 0.477617 0.079 Uiso 1 1 calc R U . . .
H07H H -0.054096 -0.490511 0.523839 0.079 Uiso 1 1 calc R U . . .
H07I H 0.007659 -0.485933 0.497329 0.079 Uiso 1 1 calc R U . . .
C07Q C 0.7395(5) -0.1862(4) 0.5462(2) 0.065(2) Uani 1 1 d . . . . .
H07J H 0.765931 -0.154352 0.534642 0.097 Uiso 1 1 calc R U . . .
H07K H 0.775872 -0.205838 0.567461 0.097 Uiso 1 1 calc R U . . .
H07L H 0.697815 -0.167816 0.556233 0.097 Uiso 1 1 calc R U . . .
C07R C -0.1544(5) 0.2882(4) -0.0271(2) 0.063(2) Uani 1 1 d . . . . .
H4 H -0.133361 0.316928 -0.006231 0.095 Uiso 1 1 calc R U . . .
HD H -0.190535 0.309579 -0.047645 0.095 Uiso 1 1 calc R U . . .
HE H -0.112657 0.271157 -0.037699 0.095 Uiso 1 1 calc R U . . .
C07S C 0.1867(5) 0.0641(3) 0.02679(19) 0.0564(19) Uani 1 1 d . . . . .
C07T C 0.5354(4) -0.0839(4) 0.2921(2) 0.0584(19) Uani 1 1 d . . . . .
H5 H 0.503442 -0.121516 0.291082 0.070 Uiso 1 1 calc R U . . .
C07U C 0.5213(3) 0.1281(4) 0.2290(2) 0.0547(19) Uani 1 1 d . . . . .
H6 H 0.565619 0.103451 0.236649 0.066 Uiso 1 1 calc R U . . .
C07V C 0.0737(3) 0.3626(3) 0.1590(2) 0.0466(15) Uani 1 1 d . . . . .
H7 H 0.100860 0.392833 0.175722 0.056 Uiso 1 1 calc R U . . .
C07W C 0.1346(3) -0.4253(3) 0.46189(19) 0.0420(14) Uani 1 1 d . . . . .
H07W H 0.139693 -0.467879 0.458170 0.050 Uiso 1 1 calc R U . . .
C07X C -0.0289(4) 0.0697(4) 0.2048(2) 0.0536(17) Uani 1 1 d . . . . .
H07X H 0.003751 0.106571 0.204371 0.064 Uiso 1 1 calc R U . . .
C07Y C 0.4797(3) 0.1412(3) 0.06608(16) 0.0339(12) Uani 1 1 d . . . . .
C07Z C 0.2939(4) 0.5167(3) 0.2173(2) 0.0597(19) Uani 1 1 d . . . . .
H8 H 0.280467 0.550667 0.199019 0.090 Uiso 1 1 calc R U . . .
HF H 0.288742 0.529741 0.243121 0.090 Uiso 1 1 calc R U . . .
HG H 0.259591 0.482255 0.208670 0.090 Uiso 1 1 calc R U . . .
C080 C 0.3777(4) 0.4971(3) 0.2190(2) 0.0573(17) Uani 1 1 d . . . . .
C081 C -0.2453(4) 0.0642(4) 0.3547(2) 0.0579(18) Uani 1 1 d . . . . .
H081 H -0.295755 0.044556 0.354686 0.070 Uiso 1 1 calc R U . . .
C082 C 0.5405(4) 0.4666(3) 0.0033(2) 0.0545(17) Uani 1 1 d . . . . .
H9 H 0.554933 0.484555 -0.019421 0.082 Uiso 1 1 calc R U . . .
HH H 0.575134 0.481384 0.026934 0.082 Uiso 1 1 calc R U . . .
HI H 0.487778 0.478268 0.003721 0.082 Uiso 1 1 calc R U . . .
C083 C 0.2124(5) -0.5422(4) 0.2995(2) 0.066(2) Uani 1 1 d . . . . .
H08A H 0.177519 -0.574983 0.303284 0.099 Uiso 1 1 calc R U . . .
H08B H 0.247465 -0.557425 0.283860 0.099 Uiso 1 1 calc R U . . .
H08C H 0.182782 -0.507975 0.286095 0.099 Uiso 1 1 calc R U . . .
C084 C 0.4761(4) 0.4221(3) 0.2053(2) 0.0535(16) Uani 1 1 d . . . . .
C085 C 0.9858(3) 0.2843(4) 0.24926(18) 0.0474(15) Uani 1 1 d . . . . .
H085 H 1.004903 0.327307 0.250439 0.057 Uiso 1 1 calc R U . . .
C086 C 0.2952(6) 0.0227(5) 0.5686(3) 0.087(3) Uani 1 1 d . . . . .
H08D H 0.302196 0.048145 0.591865 0.130 Uiso 1 1 calc R U . . .
H08E H 0.336205 -0.007799 0.571883 0.130 Uiso 1 1 calc R U . . .
H08F H 0.245540 0.002041 0.564417 0.130 Uiso 1 1 calc R U . . .
C087 C 0.0695(3) -0.2413(4) 0.25847(18) 0.0472(16) Uani 1 1 d . . . . .
C088 C 0.2598(4) -0.5203(3) 0.3400(2) 0.0570(16) Uani 1 1 d . . . . .
C089 C 0.1760(5) -0.2346(4) 0.1659(2) 0.064(2) Uani 1 1 d . . . . .
H08G H 0.135210 -0.234823 0.142363 0.096 Uiso 1 1 calc R U . . .
H08H H 0.174414 -0.272663 0.180225 0.096 Uiso 1 1 calc R U . . .
H08I H 0.225790 -0.230867 0.158815 0.096 Uiso 1 1 calc R U . . .
C08A C -0.2066(4) -0.4775(3) 0.3228(2) 0.0524(16) Uani 1 1 d . . . . .
H08J H -0.212725 -0.514947 0.308978 0.063 Uiso 1 1 calc R U . . .
C08B C 0.0130(4) -0.5712(3) 0.3146(2) 0.0600(17) Uani 1 1 d . . . . .
H08K H 0.006648 -0.613863 0.317471 0.072 Uiso 1 1 calc R U . . .
C08C C -0.5545(4) -0.2616(5) 0.2423(3) 0.075(3) Uani 1 1 d . . . . .
H08L H -0.572331 -0.251518 0.265838 0.113 Uiso 1 1 calc R U . . .
H08M H -0.597502 -0.277206 0.222538 0.113 Uiso 1 1 calc R U . . .
H08N H -0.533769 -0.224958 0.232473 0.113 Uiso 1 1 calc R U . . .
C08D C 0.1809(4) -0.1564(5) 0.6467(2) 0.064(2) Uani 1 1 d . . . . .
H08O H 0.146214 -0.131303 0.659172 0.076 Uiso 1 1 calc R U . . .
C08E C -0.1965(4) 0.2359(4) -0.01077(19) 0.0493(16) Uani 1 1 d . . . . .
H10 H -0.239153 0.253892 -0.000194 0.059 Uiso 1 1 calc R U . . .
C08F C 0.5328(5) 0.4491(4) 0.2356(2) 0.071(2) Uani 1 1 d . . . . .
H11 H 0.583394 0.433308 0.241578 0.086 Uiso 1 1 calc R U . . .
C08G C 0.0232(4) 0.0114(4) 0.2076(2) 0.0495(16) Uani 1 1 d . . . . .
H08P H -0.006803 -0.025939 0.209569 0.059 Uiso 1 1 calc R U . . .
H08Q H 0.045586 0.007996 0.184362 0.059 Uiso 1 1 calc R U . . .
C08H C 0.1384(4) 0.4830(4) -0.0224(2) 0.0493(16) Uani 1 1 d . . . . .
H12 H 0.109119 0.443843 -0.023814 0.059 Uiso 1 1 calc R U . . .
C08I C 0.3173(5) 0.1501(4) -0.1471(2) 0.064(2) Uani 1 1 d . . . . .
H13 H 0.354332 0.127335 -0.159314 0.077 Uiso 1 1 calc R U . . .
C08J C 0.2173(5) 0.5635(3) 0.1159(2) 0.068(2) Uani 1 1 d . . . . .
H14 H 0.217819 0.606764 0.114749 0.081 Uiso 1 1 calc R U . . .
C08K C 0.2980(4) 0.0629(4) 0.5334(2) 0.067(2) Uani 1 1 d . . . . .
H08R H 0.351185 0.077968 0.534396 0.080 Uiso 1 1 calc R U . . .
C08L C 0.2856(4) 0.5327(3) 0.1319(2) 0.0589(17) Uani 1 1 d . . . . .
C08M C 0.2812(5) 0.1046(4) -0.1214(2) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.321582 0.088744 -0.100368 0.105 Uiso 1 1 calc R U . . .
HJ H 0.256646 0.070689 -0.137471 0.105 Uiso 1 1 calc R U . . .
HK H 0.242936 0.126165 -0.110348 0.105 Uiso 1 1 calc R U . . .
C08N C 0.2405(5) 0.1166(4) 0.5295(3) 0.073(2) Uani 1 1 d . . . . .
H08S H 0.191163 0.101606 0.533509 0.109 Uiso 1 1 calc R U . . .
H08T H 0.233438 0.134511 0.503579 0.109 Uiso 1 1 calc R U . . .
H08U H 0.260403 0.147705 0.549055 0.109 Uiso 1 1 calc R U . . .
C08O C 0.1337(4) -0.2059(4) 0.6219(2) 0.060(2) Uani 1 1 d . . . . .
H08V H 0.166832 -0.229892 0.608360 0.072 Uiso 1 1 calc R U . . .
H08W H 0.111984 -0.234039 0.638641 0.072 Uiso 1 1 calc R U . . .
C08P C -0.0411(4) -0.5396(3) 0.2869(2) 0.0638(19) Uani 1 1 d . . . . .
H08X H -0.078934 -0.561388 0.268984 0.077 Uiso 1 1 calc R U . . .
C08Q C 0.3554(4) -0.5102(4) 0.5653(2) 0.0613(19) Uani 1 1 d . . . . .
H08Y H 0.339756 -0.475309 0.579034 0.092 Uiso 1 1 calc R U . . .
HL H 0.405506 -0.524901 0.579323 0.092 Uiso 1 1 calc R U . . .
HM H 0.317536 -0.542995 0.563659 0.092 Uiso 1 1 calc R U . . .
O08R O 0.0122(6) -0.2174(4) 0.0899(2) 0.126(3) Uani 1 1 d . . . . .
C08S C -0.2371(5) 0.1210(4) 0.3820(3) 0.072(2) Uani 1 1 d . . . . .
H08Z H -0.224874 0.107569 0.409098 0.109 Uiso 1 1 calc R U . . .
HN H -0.285320 0.143886 0.376904 0.109 Uiso 1 1 calc R U . . .
HO H -0.195885 0.147326 0.377132 0.109 Uiso 1 1 calc R U . . .
C08T C 0.2702(4) 0.0253(4) 0.4986(3) 0.070(2) Uani 1 1 d . . . . .
H08 H 0.264217 0.050940 0.475084 0.083 Uiso 1 1 calc R U . . .
HP H 0.219525 0.007793 0.499417 0.083 Uiso 1 1 calc R U . . .
C08U C -0.4550(5) -0.3258(5) 0.2177(2) 0.075(2) Uani 1 1 d . . . . .
H1 H -0.433011 -0.288569 0.209305 0.113 Uiso 1 1 calc R U . . .
HQ H -0.494350 -0.341857 0.196261 0.113 Uiso 1 1 calc R U . . .
HR H -0.414608 -0.356332 0.225509 0.113 Uiso 1 1 calc R U . . .
C08V C 0.0930(5) 0.5315(5) -0.0053(3) 0.076(3) Uani 1 1 d . . . . .
H16 H 0.081398 0.516102 0.018827 0.114 Uiso 1 1 calc R U . . .
HS H 0.045131 0.540506 -0.023912 0.114 Uiso 1 1 calc R U . . .
HT H 0.123654 0.568821 0.000153 0.114 Uiso 1 1 calc R U . . .
C08W C 0.1485(5) 0.4674(3) 0.0975(2) 0.0562(18) Uani 1 1 d . . . . .
H17 H 0.103238 0.446187 0.085407 0.067 Uiso 1 1 calc R U . . .
C08X C 0.3993(6) -0.1863(9) 0.1153(6) 0.288(14) Uani 1 1 d D . . . .
H37 H 0.424796 -0.216013 0.101690 0.432 Uiso 1 1 calc R U . . .
HU H 0.374698 -0.154906 0.097046 0.432 Uiso 1 1 calc R U . . .
HV H 0.360452 -0.207086 0.126343 0.432 Uiso 1 1 calc R U . . .
C08Y C 0.1464(5) 0.4984(5) -0.0640(2) 0.075(3) Uani 1 1 d . . . . .
H18 H 0.176229 0.535978 -0.063571 0.112 Uiso 1 1 calc R U . . .
HW H 0.095398 0.504189 -0.080665 0.112 Uiso 1 1 calc R U . . .
HX H 0.172530 0.464893 -0.074107 0.112 Uiso 1 1 calc R U . . .
C08Z C 0.3271(5) 0.2168(4) 0.3352(2) 0.0599(19) Uani 1 1 d . . . . .
H19 H 0.310675 0.253464 0.319810 0.090 Uiso 1 1 calc R U . . .
HY H 0.374822 0.225303 0.354117 0.090 Uiso 1 1 calc R U . . .
HZ H 0.287331 0.204821 0.348960 0.090 Uiso 1 1 calc R U . . .
C090 C 0.3612(6) 0.5694(4) 0.1424(3) 0.078(3) Uani 1 1 d . . . . .
H09 H 0.369562 0.583271 0.169308 0.118 Uiso 1 1 calc R U . . .
H40 H 0.358026 0.604763 0.125137 0.118 Uiso 1 1 calc R U . . .
H41 H 0.403986 0.543313 0.139251 0.118 Uiso 1 1 calc R U . . .
C091 C 0.2183(5) -0.1152(4) 0.6217(2) 0.065(2) Uani 1 1 d . . . . .
H09A H 0.242823 -0.140240 0.604912 0.097 Uiso 1 1 calc R U . . .
H09B H 0.256888 -0.089690 0.638385 0.097 Uiso 1 1 calc R U . . .
H09C H 0.179282 -0.089175 0.605722 0.097 Uiso 1 1 calc R U . . .
C092 C 0.1472(5) 0.5320(3) 0.1014(2) 0.0637(19) Uani 1 1 d . . . . .
H092 H 0.100368 0.553822 0.094421 0.076 Uiso 1 1 calc R U . . .
C093 C 0.7367(5) -0.1325(4) 0.1159(3) 0.079(3) Uani 1 1 d . . . . .
H20 H 0.779582 -0.160749 0.124240 0.119 Uiso 1 1 calc R U . . .
H42 H 0.733865 -0.120637 0.088839 0.119 Uiso 1 1 calc R U . . .
H43 H 0.688841 -0.152511 0.117988 0.119 Uiso 1 1 calc R U . . .
C094 C 0.7526(6) -0.0899(5) 0.1850(2) 0.075(2) Uani 1 1 d . . . . .
H21 H 0.702485 -0.104634 0.187938 0.113 Uiso 1 1 calc R U . . .
H44 H 0.766133 -0.052875 0.200499 0.113 Uiso 1 1 calc R U . . .
H45 H 0.791331 -0.121370 0.193798 0.113 Uiso 1 1 calc R U . . .
C095 C -0.0899(5) 0.0673(4) 0.1664(2) 0.063(2) Uani 1 1 d . . . . .
H09D H -0.064630 0.060535 0.144742 0.095 Uiso 1 1 calc R U . . .
H09E H -0.117987 0.105950 0.162545 0.095 Uiso 1 1 calc R U . . .
H09F H -0.125684 0.033799 0.167410 0.095 Uiso 1 1 calc R U . . .
C096 C 0.5131(5) 0.4990(4) 0.2564(3) 0.084(3) Uani 1 1 d . . . . .
H096 H 0.551459 0.519618 0.274747 0.100 Uiso 1 1 calc R U . . .
C097 C 0.3825(5) -0.5233(4) 0.3872(3) 0.078(2) Uani 1 1 d . . . . .
H097 H 0.427772 -0.545363 0.398076 0.094 Uiso 1 1 calc R U . . .
C098 C 0.3333(5) -0.5450(4) 0.3543(3) 0.075(2) Uani 1 1 d . . . . .
H098 H 0.349701 -0.577965 0.340723 0.090 Uiso 1 1 calc R U . . .
C099 C 0.5731(5) -0.0854(7) 0.2574(3) 0.104(4) Uani 1 1 d . . . . .
H22 H 0.533501 -0.087244 0.233363 0.156 Uiso 1 1 calc R U . . .
H46 H 0.606044 -0.121502 0.259105 0.156 Uiso 1 1 calc R U . . .
H47 H 0.604056 -0.048571 0.257275 0.156 Uiso 1 1 calc R U . . .
C09A C -0.0492(7) -0.4584(5) 0.1605(4) 0.131(5) Uani 1 1 d . . . . .
H09G H -0.088575 -0.467580 0.137214 0.197 Uiso 1 1 calc R U . . .
H09H H -0.063308 -0.476919 0.183145 0.197 Uiso 1 1 calc R U . . .
H09I H 0.000113 -0.474894 0.157492 0.197 Uiso 1 1 calc R U . . .
C09B C 0.5632(4) 0.3483(6) 0.3431(2) 0.096(3) Uani 1 1 d . . . . .
H23 H 0.603474 0.352344 0.327613 0.115 Uiso 1 1 calc R U . . .
C09C C 0.6635(5) -0.2867(4) 0.5310(2) 0.064(2) Uani 1 1 d . . . . .
H09J H 0.619587 -0.269724 0.539893 0.096 Uiso 1 1 calc R U . . .
H09K H 0.698498 -0.306202 0.552892 0.096 Uiso 1 1 calc R U . . .
H09L H 0.645451 -0.317023 0.510719 0.096 Uiso 1 1 calc R U . . .
C09D C 0.2548(6) 0.1792(6) -0.1793(3) 0.100(4) Uani 1 1 d . . . . .
H24 H 0.220553 0.204063 -0.167461 0.150 Uiso 1 1 calc R U . . .
H48 H 0.225185 0.146873 -0.194994 0.150 Uiso 1 1 calc R U . . .
H49 H 0.279036 0.204908 -0.195855 0.150 Uiso 1 1 calc R U . . .
C09E C 0.4347(5) 0.5188(4) 0.2498(3) 0.086(3) Uani 1 1 d . . . . .
H25 H 0.420877 0.547846 0.266990 0.103 Uiso 1 1 calc R U . . .
C09F C 0.4004(5) -0.5408(4) 0.5042(3) 0.071(2) Uani 1 1 d . . . . .
H09M H 0.368772 -0.577708 0.500697 0.107 Uiso 1 1 calc R U . . .
H09N H 0.450705 -0.550020 0.520553 0.107 Uiso 1 1 calc R U . . .
H09O H 0.406690 -0.526238 0.478813 0.107 Uiso 1 1 calc R U . . .
C09G C -0.0427(5) -0.3913(5) 0.1658(3) 0.082(3) Uani 1 1 d . . . . .
H09P H -0.085851 -0.377724 0.177679 0.099 Uiso 1 1 calc R U . . .
C09H C -0.2443(7) 0.0818(5) 0.3133(3) 0.101(4) Uani 1 1 d . . . . .
H09Q H -0.193765 0.098115 0.312314 0.151 Uiso 1 1 calc R U . . .
H09R H -0.283408 0.112988 0.304304 0.151 Uiso 1 1 calc R U . . .
H09S H -0.255072 0.045786 0.296643 0.151 Uiso 1 1 calc R U . . .
C09I C 0.2423(5) -0.1877(6) 0.6789(3) 0.086(3) Uani 1 1 d . . . . .
H09T H 0.216849 -0.214085 0.694633 0.129 Uiso 1 1 calc R U . . .
H09U H 0.272139 -0.156492 0.695477 0.129 Uiso 1 1 calc R U . . .
H09V H 0.276531 -0.212336 0.666884 0.129 Uiso 1 1 calc R U . . .
C09J C -0.0651(5) 0.0736(5) 0.2412(3) 0.079(3) Uani 1 1 d . . . . .
H09W H -0.094562 0.036485 0.242993 0.118 Uiso 1 1 calc R U . . .
H09X H -0.099102 0.109141 0.238750 0.118 Uiso 1 1 calc R U . . .
H09Y H -0.024342 0.077783 0.264554 0.118 Uiso 1 1 calc R U . . .
C09K C 1.0557(5) 0.2408(5) 0.2549(3) 0.075(3) Uani 1 1 d . . . . .
H26 H 1.037830 0.198661 0.250308 0.113 Uiso 1 1 calc R U . . .
H50 H 1.086088 0.244680 0.281468 0.113 Uiso 1 1 calc R U . . .
H51 H 1.087421 0.251630 0.236545 0.113 Uiso 1 1 calc R U . . .
C09M C -0.2314(5) 0.1903(4) -0.0438(2) 0.066(2) Uani 1 1 d . . . . .
H27 H -0.190186 0.172379 -0.054435 0.099 Uiso 1 1 calc R U . . .
H52 H -0.267122 0.211980 -0.064344 0.099 Uiso 1 1 calc R U . . .
H53 H -0.258692 0.157872 -0.033306 0.099 Uiso 1 1 calc R U . . .
C09O C -0.0467(5) -0.3540(5) 0.1287(2) 0.085(3) Uani 1 1 d . . . . .
H09Z H -0.003358 -0.364777 0.117150 0.127 Uiso 1 1 calc R U . . .
H54 H -0.044425 -0.310382 0.134973 0.127 Uiso 1 1 calc R U . . .
H55 H -0.094756 -0.362922 0.110181 0.127 Uiso 1 1 calc R U . . .
C09P C 0.4850(4) 0.3393(5) 0.3145(3) 0.090(3) Uani 1 1 d . . . . .
H28 H 0.443189 0.337902 0.328762 0.108 Uiso 1 1 calc R U . . .
H56 H 0.474978 0.373496 0.295760 0.108 Uiso 1 1 calc R U . . .
C09Q C 0.5438(5) -0.4089(4) 0.5572(3) 0.074(2) Uani 1 1 d . . . . .
H35 H 0.536484 -0.397778 0.529795 0.111 Uiso 1 1 calc R U . . .
H57 H 0.530397 -0.451970 0.559308 0.111 Uiso 1 1 calc R U . . .
H58 H 0.597475 -0.402548 0.570204 0.111 Uiso 1 1 calc R U . . .
C09R C 0.2602(6) -0.1177(5) -0.0300(4) 0.106(4) Uani 1 1 d D . . . .
H29 H 0.223062 -0.150418 -0.038815 0.160 Uiso 1 1 calc R U . . .
H59 H 0.287577 -0.125908 -0.003344 0.160 Uiso 1 1 calc R U . . .
H60 H 0.296852 -0.115996 -0.046945 0.160 Uiso 1 1 calc R U . . .
C09S C 0.5062(6) -0.3974(4) 0.6283(3) 0.084(3) Uani 1 1 d . . . . .
H36 H 0.561607 -0.395021 0.638685 0.126 Uiso 1 1 calc R U . . .
H61 H 0.490298 -0.440264 0.626175 0.126 Uiso 1 1 calc R U . . .
H62 H 0.479326 -0.375899 0.645621 0.126 Uiso 1 1 calc R U . . .
C09T C 0.2059(8) -0.0237(5) -0.0700(3) 0.104(4) Uani 1 1 d D . . . .
H30 H 0.255668 -0.013892 -0.075811 0.156 Uiso 1 1 calc R U . . .
H63 H 0.177286 0.013999 -0.068624 0.156 Uiso 1 1 calc R U . . .
H64 H 0.176894 -0.049915 -0.090540 0.156 Uiso 1 1 calc R U . . .
C09U C 0.5620(6) 0.4054(9) 0.3651(5) 0.206(9) Uani 1 1 d . . . . .
H31 H 0.542523 0.438663 0.347092 0.310 Uiso 1 1 calc R U . . .
H65 H 0.614106 0.415200 0.379246 0.310 Uiso 1 1 calc R U . . .
H66 H 0.528764 0.400352 0.383509 0.310 Uiso 1 1 calc R U . . .
C09V C -0.0088(12) -0.1213(11) 0.1328(4) 0.260(13) Uani 1 1 d . . . . .
H39 H -0.033948 -0.145773 0.149608 0.390 Uiso 1 1 calc R U . . .
H67 H -0.029353 -0.079655 0.131063 0.390 Uiso 1 1 calc R U . . .
H68 H 0.046433 -0.120135 0.143654 0.390 Uiso 1 1 calc R U . . .
C09W C 0.1969(11) -0.0362(5) 0.0003(2) 0.164(8) Uani 1 1 d D . . . .
H32 H 0.243570 -0.032724 0.021256 0.197 Uiso 1 1 calc R U . . .
H69 H 0.163978 -0.067668 0.008498 0.197 Uiso 1 1 calc R U . . .
C09X C 0.5841(8) 0.2899(9) 0.3712(3) 0.161(6) Uani 1 1 d . . . . .
H33 H 0.548456 0.287472 0.388633 0.241 Uiso 1 1 calc R U . . .
H70 H 0.636547 0.293890 0.386531 0.241 Uiso 1 1 calc R U . . .
H71 H 0.579951 0.252683 0.355475 0.241 Uiso 1 1 calc R U . . .
C09Y C 0.2181(10) -0.0568(6) -0.0316(4) 0.161(8) Uani 1 1 d D . . . .
H34 H 0.167748 -0.077975 -0.040140 0.193 Uiso 1 1 calc R U . . .
C09Z C 0.4523(10) -0.0853(6) 0.1234(5) 0.203(9) Uani 1 1 d . . . . .
H38 H 0.499705 -0.065996 0.119779 0.304 Uiso 1 1 calc R U . . .
H72 H 0.421301 -0.055207 0.133584 0.304 Uiso 1 1 calc R U . . .
H73 H 0.423455 -0.100745 0.098450 0.304 Uiso 1 1 calc R U . . .
C2 C 0.0390(6) -0.1069(6) 0.0676(6) 0.182(7) Uani 1 1 d . . . . .
H2A H 0.091542 -0.117310 0.080657 0.273 Uiso 1 1 calc R U . . .
H2B H 0.028935 -0.064026 0.072726 0.273 Uiso 1 1 calc R U . . .
H2C H 0.032297 -0.113168 0.039657 0.273 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O02T 1.508(7) . ?
S001 C09Q 1.777(9) . ?
S001 C09S 1.801(9) . ?
S002 O05N 1.507(7) . ?
S002 C08X 1.933(11) . ?
S002 C09Z 1.774(12) . ?
S003 O08R 1.507(9) . ?
S003 C09V 1.744(13) . ?
S003 C2 1.747(15) . ?
O004 C01D 1.231(7) . ?
O005 C048 1.339(7) . ?
O005 C04P 1.426(8) . ?
O006 C052 1.232(7) . ?
O007 C027 1.224(7) . ?
O008 C045 1.356(7) . ?
O008 C04E 1.435(7) . ?
O009 C02L 1.234(7) . ?
O00A C04U 1.222(7) . ?
O00B C04O 1.359(8) . ?
O00B C08Z 1.459(8) . ?
O00C C03N 1.346(7) . ?
O00C C05C 1.439(8) . ?
O00D C077 1.333(8) . ?
O00D C082 1.429(8) . ?
N00E C01U 1.321(7) . ?
N00E C029 1.356(8) . ?
O00F C047 1.346(7) . ?
O00F C072 1.446(8) . ?
O00G C04G 1.222(7) . ?
O00H C02J 1.320(8) . ?
O00H C07P 1.456(8) . ?
N00I C024 1.367(7) . ?
N00I C02D 1.328(7) . ?
O00J C069 1.354(8) . ?
O00J C08O 1.433(9) . ?
N00K H00K 0.8600 . ?
N00K C03E 1.411(8) . ?
N00K C04U 1.386(7) . ?
O00L C03I 1.360(7) . ?
O00L C06M 1.458(8) . ?
N00M C028 1.322(8) . ?
N00M C04C 1.346(8) . ?
N00N C021 1.327(7) . ?
N00N C040 1.362(6) . ?
O00O C07K 1.238(8) . ?
N00P C02O 1.326(8) . ?
N00P C03U 1.365(7) . ?
O00Q C03Y 1.229(7) . ?
O00R C039 1.212(8) . ?
O00S C04V 1.378(7) . ?
O00S C075 1.445(8) . ?
N00T H00T 0.8600 . ?
N00T C01D 1.347(7) . ?
N00T C02M 1.404(7) . ?
O00U C03C 1.354(7) . ?
O00U C07H 1.452(8) . ?
N00V C02K 1.372(7) . ?
N00V C02P 1.314(7) . ?
O00W C04Y 1.357(7) . ?
O00W C07J 1.443(9) . ?
O00X C02X 1.231(8) . ?
N00Y H00Y 0.8600 . ?
N00Y C027 1.361(7) . ?
N00Y C02I 1.433(7) . ?
O00Z C04D 1.227(8) . ?
O010 C07Y 1.216(7) . ?
O011 C03F 1.231(8) . ?
N012 C02F 1.358(7) . ?
N012 C05G 1.320(7) . ?
O013 C04O 1.183(8) . ?
N014 C02H 1.308(8) . ?
N014 C03L 1.371(7) . ?
O015 C050 1.342(7) . ?
O015 C08G 1.448(8) . ?
O016 C049 1.362(7) . ?
O016 C070 1.442(8) . ?
O017 C04Q 1.221(7) . ?
N018 H018 0.8600 . ?
N018 C04D 1.356(7) . ?
N018 C04R 1.416(7) . ?
O019 C05T 1.421(10) . ?
O019 C06Y 1.357(7) . ?
O01A C05K 1.344(8) . ?
O01A C089 1.426(9) . ?
N01B H01B 0.8600 . ?
N01B C03V 1.392(7) . ?
N01B C03Y 1.370(7) . ?
N01C H01C 0.8600 . ?
N01C C02R 1.392(7) . ?
N01C C04G 1.366(7) . ?
C01D C021 1.517(7) . ?
N01E H01E 0.8600 . ?
N01E C03Q 1.386(8) . ?
N01E C06C 1.367(8) . ?
N01F C04H 1.345(8) . ?
N01F C06J 1.361(8) . ?
N01H H01H 0.8600 . ?
N01H C03H 1.403(8) . ?
N01H C052 1.382(7) . ?
N01I H01I 0.8600 . ?
N01I C05L 1.379(8) . ?
N01I C07K 1.353(7) . ?
N01J H01J 0.8600 . ?
N01J C04A 1.407(7) . ?
N01J C04Q 1.350(8) . ?
N01K H01K 0.8600 . ?
N01K C03F 1.358(7) . ?
N01K C051 1.394(8) . ?
O01L C077 1.215(8) . ?
N01M C02C 1.353(7) . ?
N01M C03P 1.323(7) . ?
N01N H01N 0.8600 . ?
N01N C02X 1.353(8) . ?
N01N C03O 1.418(7) . ?
N01O H01O 0.8600 . ?
N01O C02L 1.348(7) . ?
N01O C03B 1.392(7) . ?
O01P C061 1.363(7) . ?
O01P C09P 1.421(11) . ?
N01Q C04I 1.377(7) . ?
N01Q C060 1.327(8) . ?
O01R C04B 1.351(8) . ?
O01R C04X 1.449(8) . ?
N01S C05M 1.360(8) . ?
N01S C05X 1.309(8) . ?
O01T C05K 1.201(8) . ?
C01U C02L 1.507(8) . ?
C01U C03K 1.399(8) . ?
N01V H01V 0.8600 . ?
N01V C039 1.363(9) . ?
N01V C04Z 1.395(8) . ?
O01W C02J 1.217(8) . ?
N01Y H01Y 0.8600 . ?
N01Y C02Z 1.413(7) . ?
N01Y C07Y 1.346(8) . ?
N01Z C056 1.360(8) . ?
N01Z C06T 1.312(8) . ?
N020 C03A 1.368(7) . ?
N020 C065 1.315(7) . ?
C021 C04S 1.398(8) . ?
N022 C02V 1.363(7) . ?
N022 C07O 1.330(8) . ?
O023 C07S 1.376(9) . ?
O023 C09W 1.406(10) . ?
C024 C03B 1.442(8) . ?
C024 C05E 1.415(8) . ?
N025 C02B 1.382(7) . ?
N025 C06Q 1.323(8) . ?
O026 C06C 1.238(8) . ?
C027 C02O 1.508(9) . ?
C028 C04G 1.512(9) . ?
C028 C06N 1.399(8) . ?
C029 C04F 1.425(8) . ?
C029 C05L 1.439(9) . ?
O02A C057 1.222(8) . ?
C02B C037 1.419(8) . ?
C02B C03R 1.407(9) . ?
C02C C02R 1.450(8) . ?
C02C C033 1.413(8) . ?
C02D C02J 1.486(9) . ?
C02D C044 1.416(9) . ?
C02E C02N 1.410(8) . ?
C02E C03Z 1.443(8) . ?
C02E C04L 1.415(8) . ?
C02F C02G 1.413(7) . ?
C02F C02M 1.434(8) . ?
C02G C036 1.435(9) . ?
C02G C047 1.430(9) . ?
C02H C046 1.400(8) . ?
C02H C04D 1.505(8) . ?
C02I C056 1.422(9) . ?
C02I C07C 1.371(9) . ?
C02K C031 1.416(9) . ?
C02K C03H 1.420(8) . ?
C02M C053 1.378(8) . ?
C02N H02N 0.9300 . ?
C02N C032 1.361(8) . ?
C02O C02W 1.383(8) . ?
C02P C04Q 1.519(8) . ?
C02P C078 1.388(9) . ?
N02Q H02Q 0.8600 . ?
N02Q C037 1.392(8) . ?
N02Q C057 1.366(8) . ?
C02R C05H 1.361(8) . ?
C02S H02S 0.9300 . ?
C02S C03N 1.391(9) . ?
C02S C065 1.425(8) . ?
C02U H02U 0.9300 . ?
C02U C02Z 1.376(8) . ?
C02U C03S 1.408(8) . ?
C02V C03T 1.434(9) . ?
C02V C04Z 1.418(9) . ?
C02W H02W 0.9300 . ?
C02W C049 1.379(9) . ?
C02X C07O 1.514(8) . ?
C02Y C03Z 1.343(8) . ?
C02Y C04U 1.500(8) . ?
C02Y C05A 1.461(8) . ?
C02Z C03U 1.425(9) . ?
C030 H030 0.9300 . ?
C030 C04K 1.412(9) . ?
C030 C06O 1.374(10) . ?
C031 C05U 1.426(9) . ?
C031 C067 1.410(9) . ?
C032 C052 1.488(9) . ?
C032 C06X 1.449(8) . ?
C033 C03X 1.415(9) . ?
C033 C045 1.416(8) . ?
C034 H034 0.9300 . ?
C034 C06G 1.408(9) . ?
C034 C06H 1.398(8) . ?
O035 C05U 1.341(8) . ?
O035 C08T 1.519(8) . ?
C036 H036 0.9300 . ?
C036 C079 1.320(10) . ?
C037 C05W 1.391(8) . ?
C038 H038 0.9300 . ?
C038 C03B 1.363(8) . ?
C038 C04T 1.398(9) . ?
C039 C060 1.504(9) . ?
C03A C04M 1.437(8) . ?
C03A C04R 1.423(8) . ?
C03C C041 1.416(9) . ?
C03C C04S 1.374(8) . ?
C03D H03D 0.9300 . ?
C03D C03H 1.381(8) . ?
C03D C06U 1.381(10) . ?
C03E C03J 1.365(8) . ?
C03E C040 1.418(8) . ?
C03F C065 1.492(9) . ?
C03G H03G 0.9300 . ?
C03G C03P 1.418(8) . ?
C03G C045 1.383(8) . ?
C03I C03K 1.375(9) . ?
C03I C04F 1.432(8) . ?
C03J H03J 0.9300 . ?
C03J C05Q 1.413(9) . ?
C03K H03K 0.9300 . ?
C03L C04A 1.419(9) . ?
C03L C087 1.420(8) . ?
C03M C04Y 1.421(10) . ?
C03M C056 1.422(8) . ?
C03M C07L 1.403(10) . ?
C03N C04M 1.408(9) . ?
C03O C04C 1.441(8) . ?
C03O C07V 1.370(9) . ?
C03P C04O 1.492(9) . ?
C03Q C04I 1.439(9) . ?
C03Q C06K 1.386(8) . ?
C03R C048 1.423(8) . ?
C03R C058 1.411(8) . ?
C03S H03S 0.9300 . ?
C03S C07B 1.374(10) . ?
C03T C061 1.401(10) . ?
C03T C07A 1.437(9) . ?
C03U C06V 1.429(8) . ?
C03V C05M 1.438(8) . ?
C03V C06P 1.384(9) . ?
C03W H03W 0.9300 . ?
C03W C04Z 1.378(8) . ?
C03W C07U 1.426(10) . ?
C03X H03X 0.9300 . ?
C03X C063 1.380(9) . ?
C03Y C06T 1.505(9) . ?
C03Z H03Z 0.9300 . ?
C040 C041 1.432(8) . ?
C041 C05P 1.431(8) . ?
C042 H042 0.9300 . ?
C042 C04H 1.404(9) . ?
C042 C050 1.345(9) . ?
C043 C04C 1.407(7) . ?
C043 C04V 1.422(9) . ?
C043 C07N 1.426(8) . ?
C044 H044 0.9300 . ?
C044 C069 1.357(10) . ?
C046 H046 0.9300 . ?
C046 C06Y 1.382(9) . ?
C047 C07W 1.378(10) . ?
C048 C04N 1.400(8) . ?
C049 C06V 1.401(9) . ?
C04A C06W 1.392(8) . ?
C04B C04K 1.426(9) . ?
C04B C054 1.386(9) . ?
C04E H04A 0.9700 . ?
C04E H04B 0.9700 . ?
C04E C07T 1.515(9) . ?
C04F C04J 1.430(9) . ?
C04H C05K 1.498(9) . ?
C04I C06S 1.407(8) . ?
C04J H04J 0.9300 . ?
C04J C08A 1.361(10) . ?
C04K C05M 1.420(8) . ?
C04L C05I 1.449(8) . ?
C04L C066 1.437(8) . ?
C04M C05D 1.390(9) . ?
C04N H04N 0.9300 . ?
C04N C06Q 1.410(8) . ?
C04P H04C 0.9700 . ?
C04P H04D 0.9700 . ?
C04P C05F 1.530(9) . ?
C04R C05O 1.363(9) . ?
C04S H04S 0.9300 . ?
C04T H04T 0.9300 . ?
C04T C07G 1.371(9) . ?
C04V C06N 1.370(9) . ?
C04W C06A 1.448(9) . ?
C04W C06G 1.400(8) . ?
C04W C06I 1.453(10) . ?
C04X H04E 0.9700 . ?
C04X H04F 0.9700 . ?
C04X C08I 1.505(11) . ?
C04Y C06D 1.356(9) . ?
C050 C05Z 1.435(9) . ?
C051 C05B 1.386(9) . ?
C051 C06J 1.419(8) . ?
C053 H053 0.9300 . ?
C053 C079 1.429(8) . ?
C054 H054 0.9300 . ?
C054 C05X 1.400(9) . ?
C055 H05A 0.9600 . ?
C055 H05B 0.9600 . ?
C055 H05C 0.9600 . ?
C055 C062 1.511(9) . ?
C057 C06H 1.484(10) . ?
C058 H058 0.9300 . ?
C058 C068 1.380(10) . ?
C059 H059 0.9800 . ?
C059 C05C 1.520(9) . ?
C059 C07Q 1.534(10) . ?
C059 C09C 1.517(10) . ?
C05A C05I 1.424(8) . ?
C05A C074 1.416(8) . ?
C05B H05D 0.9300 . ?
C05B C05Y 1.414(9) . ?
C05C H05E 0.9700 . ?
C05C H05F 0.9700 . ?
C05D H05G 0.9300 . ?
C05D C07D 1.368(9) . ?
C05E C069 1.419(9) . ?
C05E C07G 1.406(9) . ?
C05F H05J 0.9800 . ?
C05F C093 1.509(11) . ?
C05F C094 1.516(11) . ?
C05G C07K 1.506(9) . ?
C05G C07W 1.417(8) . ?
C05H H05K 0.9300 . ?
C05H C063 1.412(9) . ?
C05I C062 1.417(8) . ?
C05J C05V 1.450(9) . ?
C05J C06I 1.428(10) . ?
C05J C08W 1.410(10) . ?
C05L C05R 1.379(9) . ?
C05O H05O 0.9300 . ?
C05O C07D 1.420(8) . ?
C05P H05P 0.9300 . ?
C05P C05Q 1.363(9) . ?
C05Q H05Q 0.9300 . ?
C05R H05R 0.9300 . ?
C05R C08A 1.411(9) . ?
C05S H05S 0.9800 . ?
C05S C06M 1.529(9) . ?
C05S C08C 1.527(12) . ?
C05S C08U 1.485(11) . ?
C05T H05H 0.9700 . ?
C05T H05I 0.9700 . ?
C05T C09G 1.526(10) . ?
C05U C078 1.362(10) . ?
C05V C06C 1.497(9) . ?
C05V C06R 1.368(8) . ?
C05W H05W 0.9300 . ?
C05W C068 1.395(10) . ?
C05X C077 1.494(9) . ?
C05Y H05Y 0.9300 . ?
C05Y C071 1.354(9) . ?
C05Z C06J 1.423(9) . ?
C05Z C071 1.398(9) . ?
C060 C06L 1.403(9) . ?
C061 C07E 1.348(9) . ?
C062 C08B 1.382(9) . ?
C063 H063 0.9300 . ?
C064 H064 0.9300 . ?
C064 C06X 1.413(9) . ?
C064 C097 1.359(10) . ?
C066 C06X 1.445(9) . ?
C066 C088 1.435(8) . ?
C067 H067 0.9300 . ?
C067 C06U 1.380(10) . ?
C068 H068 0.9300 . ?
C06A C080 1.439(8) . ?
C06A C084 1.447(10) . ?
C06B H06B 0.9300 . ?
C06B C06W 1.394(10) . ?
C06B C073 1.344(11) . ?
C06D H06D 0.9300 . ?
C06D C06T 1.415(8) . ?
C06E H06E 0.9300 . ?
C06E C06S 1.425(9) . ?
C06E C06Z 1.340(11) . ?
C06F H06F 0.9800 . ?
C06F C072 1.496(9) . ?
C06F C08Q 1.518(10) . ?
C06F C09F 1.524(11) . ?
C06G C06R 1.419(9) . ?
C06H C084 1.463(9) . ?
C06I C08L 1.416(8) . ?
C06K H06K 0.9300 . ?
C06K C06Z 1.424(9) . ?
C06L H06L 0.9300 . ?
C06L C07S 1.375(10) . ?
C06M H06A 0.9700 . ?
C06M H06C 0.9700 . ?
C06N H06N 0.9300 . ?
C06O H06O 0.9300 . ?
C06O C06P 1.403(9) . ?
C06P H06P 0.9300 . ?
C06Q C07Y 1.519(7) . ?
C06R H06R 0.9300 . ?
C06S C07S 1.422(10) . ?
C06U H06U 0.9300 . ?
C06V C07B 1.427(8) . ?
C06W H06W 0.9300 . ?
C06Y C087 1.409(11) . ?
C06Z H06Z 0.9300 . ?
C070 H07M 0.9700 . ?
C070 H07N 0.9700 . ?
C070 C08H 1.532(8) . ?
C071 H071 0.9300 . ?
C072 H07A 0.9700 . ?
C072 H07B 0.9700 . ?
C073 H073 0.9300 . ?
C073 C087 1.432(10) . ?
C074 H074 0.9300 . ?
C074 C08P 1.374(10) . ?
C075 H07O 0.9700 . ?
C075 H07P 0.9700 . ?
C075 C08E 1.518(9) . ?
C076 H076 0.9300 . ?
C076 C07C 1.396(9) . ?
C076 C07L 1.374(10) . ?
C078 H078 0.9300 . ?
C079 H079 0.9300 . ?
C07A H07Q 0.9300 . ?
C07A C07U 1.332(11) . ?
C07B H07R 0.9300 . ?
C07C H07S 0.9300 . ?
C07D H07D 0.9300 . ?
C07E H07T 0.9300 . ?
C07E C07O 1.406(8) . ?
C07F H07U 0.9300 . ?
C07F C07N 1.374(9) . ?
C07F C07V 1.400(8) . ?
C07G H07G 0.9300 . ?
C07H H07C 0.9700 . ?
C07H H07E 0.9700 . ?
C07H C081 1.509(9) . ?
C07I H07V 0.9600 . ?
C07I H07Y 0.9600 . ?
C07I H 0.9600 . ?
C07I C07T 1.531(9) . ?
C07J H07Z 0.9700 . ?
C07J HA 0.9700 . ?
C07J C085 1.507(8) . ?
C07L H07 0.9300 . ?
C07M H2 0.9600 . ?
C07M HB 0.9600 . ?
C07M HC 0.9600 . ?
C07M C085 1.516(9) . ?
C07N H3 0.9300 . ?
C07P H07F 0.9600 . ?
C07P H07H 0.9600 . ?
C07P H07I 0.9600 . ?
C07Q H07J 0.9600 . ?
C07Q H07K 0.9600 . ?
C07Q H07L 0.9600 . ?
C07R H4 0.9600 . ?
C07R HD 0.9600 . ?
C07R HE 0.9600 . ?
C07R C08E 1.520(10) . ?
C07T H5 0.9800 . ?
C07T C099 1.493(12) . ?
C07U H6 0.9300 . ?
C07V H7 0.9300 . ?
C07W H07W 0.9300 . ?
C07X H07X 0.9800 . ?
C07X C08G 1.541(10) . ?
C07X C095 1.515(10) . ?
C07X C09J 1.530(11) . ?
C07Z H8 0.9600 . ?
C07Z HF 0.9600 . ?
C07Z HG 0.9600 . ?
C07Z C080 1.516(10) . ?
C080 C09E 1.374(11) . ?
C081 H081 0.9800 . ?
C081 C08S 1.530(11) . ?
C081 C09H 1.486(13) . ?
C082 H9 0.9600 . ?
C082 HH 0.9600 . ?
C082 HI 0.9600 . ?
C083 H08A 0.9600 . ?
C083 H08B 0.9600 . ?
C083 H08C 0.9600 . ?
C083 C088 1.539(11) . ?
C084 C08F 1.402(10) . ?
C085 H085 0.9800 . ?
C085 C09K 1.520(10) . ?
C086 H08D 0.9600 . ?
C086 H08E 0.9600 . ?
C086 H08F 0.9600 . ?
C086 C08K 1.502(12) . ?
C088 C098 1.381(10) . ?
C089 H08G 0.9600 . ?
C089 H08H 0.9600 . ?
C089 H08I 0.9600 . ?
C08A H08J 0.9300 . ?
C08B H08K 0.9300 . ?
C08B C08P 1.371(10) . ?
C08C H08L 0.9600 . ?
C08C H08M 0.9600 . ?
C08C H08N 0.9600 . ?
C08D H08O 0.9800 . ?
C08D C08O 1.498(11) . ?
C08D C091 1.485(11) . ?
C08D C09I 1.528(12) . ?
C08E H10 0.9800 . ?
C08E C09M 1.528(10) . ?
C08F H11 0.9300 . ?
C08F C096 1.377(10) . ?
C08G H08P 0.9700 . ?
C08G H08Q 0.9700 . ?
C08H H12 0.9800 . ?
C08H C08V 1.509(11) . ?
C08H C08Y 1.513(10) . ?
C08I H13 0.9800 . ?
C08I C08M 1.546(10) . ?
C08I C09D 1.517(12) . ?
C08J H14 0.9300 . ?
C08J C08L 1.374(11) . ?
C08J C092 1.397(12) . ?
C08K H08R 0.9800 . ?
C08K C08N 1.519(11) . ?
C08K C08T 1.443(11) . ?
C08L C090 1.517(11) . ?
C08M H15 0.9600 . ?
C08M HJ 0.9600 . ?
C08M HK 0.9600 . ?
C08N H08S 0.9600 . ?
C08N H08T 0.9600 . ?
C08N H08U 0.9600 . ?
C08O H08V 0.9700 . ?
C08O H08W 0.9700 . ?
C08P H08X 0.9300 . ?
C08Q H08Y 0.9600 . ?
C08Q HL 0.9600 . ?
C08Q HM 0.9600 . ?
C08S H08Z 0.9600 . ?
C08S HN 0.9600 . ?
C08S HO 0.9600 . ?
C08T H08 0.9700 . ?
C08T HP 0.9700 . ?
C08U H1 0.9600 . ?
C08U HQ 0.9600 . ?
C08U HR 0.9600 . ?
C08V H16 0.9600 . ?
C08V HS 0.9600 . ?
C08V HT 0.9600 . ?
C08W H17 0.9300 . ?
C08W C092 1.396(10) . ?
C08X H37 0.9600 . ?
C08X HU 0.9600 . ?
C08X HV 0.9600 . ?
C08Y H18 0.9600 . ?
C08Y HW 0.9600 . ?
C08Y HX 0.9600 . ?
C08Z H19 0.9600 . ?
C08Z HY 0.9600 . ?
C08Z HZ 0.9600 . ?
C090 H09 0.9600 . ?
C090 H40 0.9600 . ?
C090 H41 0.9600 . ?
C091 H09A 0.9600 . ?
C091 H09B 0.9600 . ?
C091 H09C 0.9600 . ?
C092 H092 0.9300 . ?
C093 H20 0.9600 . ?
C093 H42 0.9600 . ?
C093 H43 0.9600 . ?
C094 H21 0.9600 . ?
C094 H44 0.9600 . ?
C094 H45 0.9600 . ?
C095 H09D 0.9600 . ?
C095 H09E 0.9600 . ?
C095 H09F 0.9600 . ?
C096 H096 0.9300 . ?
C096 C09E 1.409(12) . ?
C097 H097 0.9300 . ?
C097 C098 1.352(12) . ?
C098 H098 0.9300 . ?
C099 H22 0.9600 . ?
C099 H46 0.9600 . ?
C099 H47 0.9600 . ?
C09A H09G 0.9600 . ?
C09A H09H 0.9600 . ?
C09A H09I 0.9600 . ?
C09A C09G 1.453(14) . ?
C09B H23 0.9800 . ?
C09B C09P 1.519(9) . ?
C09B C09U 1.445(16) . ?
C09B C09X 1.582(19) . ?
C09C H09J 0.9600 . ?
C09C H09K 0.9600 . ?
C09C H09L 0.9600 . ?
C09D H24 0.9600 . ?
C09D H48 0.9600 . ?
C09D H49 0.9600 . ?
C09E H25 0.9300 . ?
C09F H09M 0.9600 . ?
C09F H09N 0.9600 . ?
C09F H09O 0.9600 . ?
C09G H09P 0.9800 . ?
C09G C09O 1.505(13) . ?
C09H H09Q 0.9600 . ?
C09H H09R 0.9600 . ?
C09H H09S 0.9600 . ?
C09I H09T 0.9600 . ?
C09I H09U 0.9600 . ?
C09I H09V 0.9600 . ?
C09J H09W 0.9600 . ?
C09J H09X 0.9600 . ?
C09J H09Y 0.9600 . ?
C09K H26 0.9600 . ?
C09K H50 0.9600 . ?
C09K H51 0.9600 . ?
C09M H27 0.9600 . ?
C09M H52 0.9600 . ?
C09M H53 0.9600 . ?
C09O H09Z 0.9600 . ?
C09O H54 0.9600 . ?
C09O H55 0.9600 . ?
C09P H28 0.9700 . ?
C09P H56 0.9700 . ?
C09Q H35 0.9600 . ?
C09Q H57 0.9600 . ?
C09Q H58 0.9600 . ?
C09R H29 0.9600 . ?
C09R H59 0.9600 . ?
C09R H60 0.9600 . ?
C09R C09Y 1.498(12) . ?
C09S H36 0.9600 . ?
C09S H61 0.9600 . ?
C09S H62 0.9600 . ?
C09T H30 0.9600 . ?
C09T H63 0.9600 . ?
C09T H64 0.9600 . ?
C09T C09Y 1.481(12) . ?
C09U H31 0.9600 . ?
C09U H65 0.9600 . ?
C09U H66 0.9600 . ?
C09V H39 0.9600 . ?
C09V H67 0.9600 . ?
C09V H68 0.9600 . ?
C09W H32 0.9700 . ?
C09W H69 0.9700 . ?
C09W C09Y 1.318(11) . ?
C09X H33 0.9600 . ?
C09X H70 0.9600 . ?
C09X H71 0.9600 . ?
C09Y H34 0.9800 . ?
C09Z H38 0.9600 . ?
C09Z H72 0.9600 . ?
C09Z H73 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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
O02T S001 C09Q 104.5(4) . . ?
O02T S001 C09S 105.0(4) . . ?
C09Q S001 C09S 97.7(5) . . ?
O05N S002 C08X 110.5(5) . . ?
O05N S002 C09Z 109.6(6) . . ?
C09Z S002 C08X 78.7(10) . . ?
O08R S003 C09V 106.9(7) . . ?
O08R S003 C2 104.1(6) . . ?
C2 S003 C09V 95.8(11) . . ?
C048 O005 C04P 119.3(5) . . ?
C045 O008 C04E 119.6(5) . . ?
C04O O00B C08Z 115.3(5) . . ?
C03N O00C C05C 118.1(5) . . ?
C077 O00D C082 116.0(5) . . ?
C01U N00E C029 117.7(5) . . ?
C047 O00F C072 117.8(6) . . ?
C02J O00H C07P 116.4(5) . . ?
C02D N00I C024 116.9(5) . . ?
C069 O00J C08O 117.7(6) . . ?
C03E N00K H00K 116.1 . . ?
C04U N00K H00K 116.1 . . ?
C04U N00K C03E 127.8(5) . . ?
C03I O00L C06M 117.0(5) . . ?
C028 N00M C04C 116.8(5) . . ?
C021 N00N C040 117.5(5) . . ?
C02O N00P C03U 117.8(5) . . ?
C04V O00S C075 116.4(5) . . ?
C01D N00T H00T 114.8 . . ?
C01D N00T C02M 130.4(5) . . ?
C02M N00T H00T 114.8 . . ?
C03C O00U C07H 118.5(5) . . ?
C02P N00V C02K 118.0(5) . . ?
C04Y O00W C07J 117.9(5) . . ?
C027 N00Y H00Y 115.8 . . ?
C027 N00Y C02I 128.5(5) . . ?
C02I N00Y H00Y 115.8 . . ?
C05G N012 C02F 117.1(5) . . ?
C02H N014 C03L 117.2(5) . . ?
C050 O015 C08G 118.1(5) . . ?
C049 O016 C070 117.7(5) . . ?
C04D N018 H018 115.3 . . ?
C04D N018 C04R 129.4(5) . . ?
C04R N018 H018 115.3 . . ?
C06Y O019 C05T 116.4(6) . . ?
C05K O01A C089 115.1(6) . . ?
C03V N01B H01B 115.1 . . ?
C03Y N01B H01B 115.1 . . ?
C03Y N01B C03V 129.7(5) . . ?
C02R N01C H01C 115.8 . . ?
C04G N01C H01C 115.8 . . ?
C04G N01C C02R 128.4(5) . . ?
O004 C01D N00T 125.6(5) . . ?
O004 C01D C021 121.6(5) . . ?
N00T C01D C021 112.8(5) . . ?
C03Q N01E H01E 115.7 . . ?
C06C N01E H01E 115.7 . . ?
C06C N01E C03Q 128.7(6) . . ?
C04H N01F C06J 116.4(5) . . ?
C03H N01H H01H 116.1 . . ?
C052 N01H H01H 116.1 . . ?
C052 N01H C03H 127.8(5) . . ?
C05L N01I H01I 115.4 . . ?
C07K N01I H01I 115.4 . . ?
C07K N01I C05L 129.1(5) . . ?
C04A N01J H01J 115.3 . . ?
C04Q N01J H01J 115.3 . . ?
C04Q N01J C04A 129.4(5) . . ?
C03F N01K H01K 115.3 . . ?
C03F N01K C051 129.3(6) . . ?
C051 N01K H01K 115.3 . . ?
C03P N01M C02C 117.3(5) . . ?
C02X N01N H01N 115.8 . . ?
C02X N01N C03O 128.5(5) . . ?
C03O N01N H01N 115.8 . . ?
C02L N01O H01O 114.7 . . ?
C02L N01O C03B 130.7(5) . . ?
C03B N01O H01O 114.7 . . ?
C061 O01P C09P 118.5(6) . . ?
C060 N01Q C04I 116.7(5) . . ?
C04B O01R C04X 118.4(6) . . ?
C05X N01S C05M 116.5(5) . . ?
N00E C01U C02L 114.9(5) . . ?
N00E C01U C03K 125.2(5) . . ?
C03K C01U C02L 119.9(5) . . ?
C039 N01V H01V 115.7 . . ?
C039 N01V C04Z 128.6(5) . . ?
C04Z N01V H01V 115.7 . . ?
C02Z N01Y H01Y 115.0 . . ?
C07Y N01Y H01Y 115.0 . . ?
C07Y N01Y C02Z 130.1(5) . . ?
C06T N01Z C056 117.7(5) . . ?
C065 N020 C03A 117.6(5) . . ?
N00N C021 C01D 115.8(5) . . ?
N00N C021 C04S 125.3(5) . . ?
C04S C021 C01D 118.9(5) . . ?
C07O N022 C02V 117.3(5) . . ?
C07S O023 C09W 116.2(8) . . ?
N00I C024 C03B 117.1(5) . . ?
N00I C024 C05E 123.8(5) . . ?
C05E C024 C03B 119.1(5) . . ?
C06Q N025 C02B 118.0(5) . . ?
O007 C027 N00Y 125.5(6) . . ?
O007 C027 C02O 120.8(5) . . ?
N00Y C027 C02O 113.6(5) . . ?
N00M C028 C04G 116.1(5) . . ?
N00M C028 C06N 125.5(6) . . ?
C06N C028 C04G 118.4(5) . . ?
N00E C029 C04F 122.9(5) . . ?
N00E C029 C05L 117.0(5) . . ?
C04F C029 C05L 120.1(5) . . ?
N025 C02B C037 117.5(5) . . ?
N025 C02B C03R 121.6(5) . . ?
C03R C02B C037 120.9(5) . . ?
N01M C02C C02R 118.0(5) . . ?
N01M C02C C033 124.2(5) . . ?
C033 C02C C02R 117.8(5) . . ?
N00I C02D C02J 118.8(6) . . ?
N00I C02D C044 123.8(6) . . ?
C044 C02D C02J 117.4(6) . . ?
C02N C02E C03Z 120.6(5) . . ?
C02N C02E C04L 119.6(5) . . ?
C04L C02E C03Z 119.8(5) . . ?
N012 C02F C02G 123.9(5) . . ?
N012 C02F C02M 117.2(5) . . ?
C02G C02F C02M 118.9(5) . . ?
C02F C02G C036 118.9(6) . . ?
C02F C02G C047 116.4(5) . . ?
C047 C02G C036 124.7(5) . . ?
N014 C02H C046 124.5(6) . . ?
N014 C02H C04D 117.6(5) . . ?
C046 C02H C04D 117.9(6) . . ?
C056 C02I N00Y 113.5(5) . . ?
C07C C02I N00Y 125.0(5) . . ?
C07C C02I C056 121.4(5) . . ?
O00H C02J C02D 114.2(5) . . ?
O01W C02J O00H 123.4(6) . . ?
O01W C02J C02D 122.3(7) . . ?
N00V C02K C031 122.2(5) . . ?
N00V C02K C03H 118.5(5) . . ?
C031 C02K C03H 119.2(5) . . ?
O009 C02L N01O 125.6(5) . . ?
O009 C02L C01U 122.1(5) . . ?
N01O C02L C01U 112.3(5) . . ?
N00T C02M C02F 114.6(5) . . ?
C053 C02M N00T 124.8(5) . . ?
C053 C02M C02F 120.5(5) . . ?
C02E C02N H02N 118.3 . . ?
C032 C02N C02E 123.5(6) . . ?
C032 C02N H02N 118.2 . . ?
N00P C02O C027 116.9(5) . . ?
N00P C02O C02W 123.8(6) . . ?
C02W C02O C027 119.3(6) . . ?
N00V C02P C04Q 117.8(5) . . ?
N00V C02P C078 124.6(6) . . ?
C078 C02P C04Q 117.6(5) . . ?
C037 N02Q H02Q 115.8 . . ?
C057 N02Q H02Q 115.8 . . ?
C057 N02Q C037 128.4(5) . . ?
N01C C02R C02C 113.2(5) . . ?
C05H C02R N01C 126.1(5) . . ?
C05H C02R C02C 120.7(5) . . ?
C03N C02S H02S 121.0 . . ?
C03N C02S C065 118.0(5) . . ?
C065 C02S H02S 121.0 . . ?
C02Z C02U H02U 120.2 . . ?
C02Z C02U C03S 119.6(6) . . ?
C03S C02U H02U 120.2 . . ?
N022 C02V C03T 121.4(6) . . ?
N022 C02V C04Z 118.5(5) . . ?
C04Z C02V C03T 120.1(5) . . ?
C02O C02W H02W 120.3 . . ?
C049 C02W C02O 119.5(6) . . ?
C049 C02W H02W 120.3 . . ?
O00X C02X N01N 125.5(5) . . ?
O00X C02X C07O 121.7(5) . . ?
N01N C02X C07O 112.8(5) . . ?
C03Z C02Y C04U 120.0(5) . . ?
C03Z C02Y C05A 119.0(5) . . ?
C05A C02Y C04U 121.0(5) . . ?
N01Y C02Z C03U 114.6(5) . . ?
C02U C02Z N01Y 124.5(6) . . ?
C02U C02Z C03U 120.9(5) . . ?
C04K C030 H030 120.5 . . ?
C06O C030 H030 120.5 . . ?
C06O C030 C04K 119.1(6) . . ?
C02K C031 C05U 116.3(5) . . ?
C067 C031 C02K 119.9(6) . . ?
C067 C031 C05U 123.7(6) . . ?
C02N C032 C052 120.6(5) . . ?
C02N C032 C06X 118.2(6) . . ?
C06X C032 C052 121.1(5) . . ?
C02C C033 C03X 120.5(5) . . ?
C02C C033 C045 116.6(6) . . ?
C03X C033 C045 122.9(5) . . ?
C06G C034 H034 118.4 . . ?
C06H C034 H034 118.4 . . ?
C06H C034 C06G 123.2(6) . . ?
C05U O035 C08T 118.5(6) . . ?
C02G C036 H036 119.8 . . ?
C079 C036 C02G 120.3(6) . . ?
C079 C036 H036 119.8 . . ?
N02Q C037 C02B 117.2(5) . . ?
N02Q C037 C05W 124.4(6) . . ?
C05W C037 C02B 118.4(6) . . ?
C03B C038 H038 120.4 . . ?
C03B C038 C04T 119.3(6) . . ?
C04T C038 H038 120.4 . . ?
O00R C039 N01V 125.7(6) . . ?
O00R C039 C060 121.3(6) . . ?
N01V C039 C060 113.0(5) . . ?
N020 C03A C04M 123.6(5) . . ?
N020 C03A C04R 117.5(5) . . ?
C04R C03A C04M 118.9(5) . . ?
N01O C03B C024 114.8(5) . . ?
C038 C03B N01O 125.0(6) . . ?
C038 C03B C024 120.2(5) . . ?
O00U C03C C041 115.4(5) . . ?
O00U C03C C04S 124.8(6) . . ?
C04S C03C C041 119.7(5) . . ?
C03H C03D H03D 119.9 . . ?
C03H C03D C06U 120.2(6) . . ?
C06U C03D H03D 119.9 . . ?
N00K C03E C040 114.0(5) . . ?
C03J C03E N00K 124.5(6) . . ?
C03J C03E C040 121.5(5) . . ?
O011 C03F N01K 124.5(6) . . ?
O011 C03F C065 121.6(5) . . ?
N01K C03F C065 113.8(5) . . ?
C03P C03G H03G 120.9 . . ?
C045 C03G H03G 120.9 . . ?
C045 C03G C03P 118.2(5) . . ?
N01H C03H C02K 113.7(5) . . ?
C03D C03H N01H 126.6(6) . . ?
C03D C03H C02K 119.6(6) . . ?
O00L C03I C03K 126.3(6) . . ?
O00L C03I C04F 113.6(5) . . ?
C03K C03I C04F 120.1(5) . . ?
C03E C03J H03J 120.5 . . ?
C03E C03J C05Q 119.1(6) . . ?
C05Q C03J H03J 120.5 . . ?
C01U C03K H03K 121.2 . . ?
C03I C03K C01U 117.7(5) . . ?
C03I C03K H03K 121.2 . . ?
N014 C03L C04A 118.3(5) . . ?
N014 C03L C087 123.1(6) . . ?
C04A C03L C087 118.6(6) . . ?
C04Y C03M C056 116.6(6) . . ?
C07L C03M C04Y 124.8(6) . . ?
C07L C03M C056 118.6(6) . . ?
O00C C03N C02S 124.0(5) . . ?
O00C C03N C04M 115.7(5) . . ?
C02S C03N C04M 120.3(5) . . ?
N01N C03O C04C 113.9(5) . . ?
C07V C03O N01N 125.7(5) . . ?
C07V C03O C04C 120.3(5) . . ?
N01M C03P C03G 123.8(6) . . ?
N01M C03P C04O 114.8(5) . . ?
C03G C03P C04O 121.4(5) . . ?
N01E C03Q C04I 115.3(5) . . ?
N01E C03Q C06K 125.4(6) . . ?
C06K C03Q C04I 119.3(6) . . ?
C02B C03R C048 118.6(5) . . ?
C02B C03R C058 119.3(6) . . ?
C058 C03R C048 122.1(6) . . ?
C02U C03S H03S 119.2 . . ?
C07B C03S C02U 121.5(6) . . ?
C07B C03S H03S 119.2 . . ?
C02V C03T C07A 117.6(6) . . ?
C061 C03T C02V 117.7(6) . . ?
C061 C03T C07A 124.7(6) . . ?
N00P C03U C02Z 118.9(5) . . ?
N00P C03U C06V 122.1(6) . . ?
C02Z C03U C06V 119.0(5) . . ?
N01B C03V C05M 114.1(5) . . ?
C06P C03V N01B 125.8(5) . . ?
C06P C03V C05M 120.2(5) . . ?
C04Z C03W H03W 120.5 . . ?
C04Z C03W C07U 119.0(7) . . ?
C07U C03W H03W 120.5 . . ?
C033 C03X H03X 120.2 . . ?
C063 C03X C033 119.6(6) . . ?
C063 C03X H03X 120.2 . . ?
O00Q C03Y N01B 124.7(6) . . ?
O00Q C03Y C06T 124.1(5) . . ?
N01B C03Y C06T 111.2(5) . . ?
C02E C03Z H03Z 119.1 . . ?
C02Y C03Z C02E 121.9(5) . . ?
C02Y C03Z H03Z 119.1 . . ?
N00N C040 C03E 119.4(5) . . ?
N00N C040 C041 121.7(5) . . ?
C03E C040 C041 118.9(5) . . ?
C03C C041 C040 117.7(5) . . ?
C03C C041 C05P 123.5(5) . . ?
C05P C041 C040 118.7(6) . . ?
C04H C042 H042 120.0 . . ?
C050 C042 H042 120.0 . . ?
C050 C042 C04H 120.0(6) . . ?
C04C C043 C04V 116.5(5) . . ?
C04C C043 C07N 119.9(6) . . ?
C04V C043 C07N 123.6(5) . . ?
C02D C044 H044 120.6 . . ?
C069 C044 C02D 118.8(6) . . ?
C069 C044 H044 120.6 . . ?
O008 C045 C033 115.2(5) . . ?
O008 C045 C03G 125.1(5) . . ?
C03G C045 C033 119.7(5) . . ?
C02H C046 H046 120.6 . . ?
C06Y C046 C02H 118.7(6) . . ?
C06Y C046 H046 120.6 . . ?
O00F C047 C02G 116.2(6) . . ?
O00F C047 C07W 123.8(6) . . ?
C07W C047 C02G 120.0(5) . . ?
O005 C048 C03R 115.5(5) . . ?
O005 C048 C04N 124.8(6) . . ?
C04N C048 C03R 119.6(5) . . ?
O016 C049 C02W 125.0(6) . . ?
O016 C049 C06V 115.8(5) . . ?
C02W C049 C06V 119.2(5) . . ?
N01J C04A C03L 115.0(5) . . ?
C06W C04A N01J 123.9(6) . . ?
C06W C04A C03L 121.0(6) . . ?
O01R C04B C04K 115.7(6) . . ?
O01R C04B C054 125.1(6) . . ?
C054 C04B C04K 119.2(6) . . ?
N00M C04C C03O 117.3(5) . . ?
N00M C04C C043 123.7(6) . . ?
C043 C04C C03O 119.0(5) . . ?
O00Z C04D N018 123.9(6) . . ?
O00Z C04D C02H 122.9(5) . . ?
N018 C04D C02H 113.2(5) . . ?
O008 C04E H04A 110.4 . . ?
O008 C04E H04B 110.4 . . ?
O008 C04E C07T 106.4(5) . . ?
H04A C04E H04B 108.6 . . ?
C07T C04E H04A 110.4 . . ?
C07T C04E H04B 110.5 . . ?
C029 C04F C03I 116.4(5) . . ?
C029 C04F C04J 119.0(6) . . ?
C04J C04F C03I 124.6(6) . . ?
O00G C04G N01C 124.8(6) . . ?
O00G C04G C028 122.5(5) . . ?
N01C C04G C028 112.7(5) . . ?
N01F C04H C042 123.6(6) . . ?
N01F C04H C05K 113.6(5) . . ?
C042 C04H C05K 122.8(6) . . ?
N01Q C04I C03Q 116.8(5) . . ?
N01Q C04I C06S 123.6(6) . . ?
C06S C04I C03Q 119.5(5) . . ?
C04F C04J H04J 120.2 . . ?
C08A C04J C04F 119.5(6) . . ?
C08A C04J H04J 120.2 . . ?
C030 C04K C04B 123.5(6) . . ?
C030 C04K C05M 120.7(6) . . ?
C05M C04K C04B 115.8(6) . . ?
C02E C04L C05I 117.2(5) . . ?
C02E C04L C066 117.1(6) . . ?
C066 C04L C05I 125.7(5) . . ?
C03N C04M C03A 116.2(5) . . ?
C05D C04M C03A 118.7(5) . . ?
C05D C04M C03N 125.0(5) . . ?
C048 C04N H04N 121.6 . . ?
C048 C04N C06Q 116.8(5) . . ?
C06Q C04N H04N 121.6 . . ?
O00B C04O C03P 112.2(5) . . ?
O013 C04O O00B 122.7(6) . . ?
O013 C04O C03P 125.1(6) . . ?
O005 C04P H04C 110.1 . . ?
O005 C04P H04D 110.1 . . ?
O005 C04P C05F 107.9(5) . . ?
H04C C04P H04D 108.4 . . ?
C05F C04P H04C 110.1 . . ?
C05F C04P H04D 110.1 . . ?
O017 C04Q N01J 124.9(6) . . ?
O017 C04Q C02P 122.1(6) . . ?
N01J C04Q C02P 113.1(5) . . ?
N018 C04R C03A 114.2(5) . . ?
C05O C04R N018 124.9(5) . . ?
C05O C04R C03A 120.8(5) . . ?
C021 C04S H04S 121.1 . . ?
C03C C04S C021 117.8(5) . . ?
C03C C04S H04S 121.1 . . ?
C038 C04T H04T 118.6 . . ?
C07G C04T C038 122.8(6) . . ?
C07G C04T H04T 118.6 . . ?
O00A C04U N00K 122.4(6) . . ?
O00A C04U C02Y 124.4(5) . . ?
N00K C04U C02Y 113.1(5) . . ?
O00S C04V C043 114.8(5) . . ?
C06N C04V O00S 125.1(6) . . ?
C06N C04V C043 120.2(5) . . ?
C06A C04W C06I 124.6(5) . . ?
C06G C04W C06A 117.9(6) . . ?
C06G C04W C06I 117.4(6) . . ?
O01R C04X H04E 110.2 . . ?
O01R C04X H04F 110.2 . . ?
O01R C04X C08I 107.6(7) . . ?
H04E C04X H04F 108.5 . . ?
C08I C04X H04E 110.2 . . ?
C08I C04X H04F 110.2 . . ?
O00W C04Y C03M 115.2(6) . . ?
C06D C04Y O00W 124.2(6) . . ?
C06D C04Y C03M 120.6(5) . . ?
N01V C04Z C02V 114.7(5) . . ?
C03W C04Z N01V 125.2(6) . . ?
C03W C04Z C02V 120.1(6) . . ?
O015 C050 C042 127.6(6) . . ?
O015 C050 C05Z 112.5(6) . . ?
C042 C050 C05Z 119.9(5) . . ?
N01K C051 C06J 116.7(6) . . ?
C05B C051 N01K 123.7(6) . . ?
C05B C051 C06J 119.5(6) . . ?
O006 C052 N01H 122.0(6) . . ?
O006 C052 C032 124.9(6) . . ?
N01H C052 C032 113.1(5) . . ?
C02M C053 H053 120.8 . . ?
C02M C053 C079 118.4(6) . . ?
C079 C053 H053 120.8 . . ?
C04B C054 H054 120.7 . . ?
C04B C054 C05X 118.6(6) . . ?
C05X C054 H054 120.7 . . ?
H05A C055 H05B 109.5 . . ?
H05A C055 H05C 109.5 . . ?
H05B C055 H05C 109.5 . . ?
C062 C055 H05A 109.5 . . ?
C062 C055 H05B 109.5 . . ?
C062 C055 H05C 109.5 . . ?
N01Z C056 C02I 118.3(5) . . ?
N01Z C056 C03M 122.7(6) . . ?
C03M C056 C02I 119.0(6) . . ?
O02A C057 N02Q 121.8(6) . . ?
O02A C057 C06H 122.2(6) . . ?
N02Q C057 C06H 115.9(5) . . ?
C03R C058 H058 120.5 . . ?
C068 C058 C03R 119.0(6) . . ?
C068 C058 H058 120.5 . . ?
C05C C059 H059 108.3 . . ?
C05C C059 C07Q 108.8(6) . . ?
C07Q C059 H059 108.3 . . ?
C09C C059 H059 108.3 . . ?
C09C C059 C05C 110.9(5) . . ?
C09C C059 C07Q 112.2(6) . . ?
C05I C05A C02Y 119.5(5) . . ?
C074 C05A C02Y 122.4(6) . . ?
C074 C05A C05I 117.8(6) . . ?
C051 C05B H05D 120.0 . . ?
C051 C05B C05Y 120.0(6) . . ?
C05Y C05B H05D 120.0 . . ?
O00C C05C C059 108.7(6) . . ?
O00C C05C H05E 110.0 . . ?
O00C C05C H05F 110.0 . . ?
C059 C05C H05E 110.0 . . ?
C059 C05C H05F 110.0 . . ?
H05E C05C H05F 108.3 . . ?
C04M C05D H05G 119.6 . . ?
C07D C05D C04M 120.9(6) . . ?
C07D C05D H05G 119.6 . . ?
C024 C05E C069 116.5(6) . . ?
C07G C05E C024 119.4(5) . . ?
C07G C05E C069 124.1(6) . . ?
C04P C05F H05J 107.8 . . ?
C093 C05F C04P 108.7(5) . . ?
C093 C05F H05J 107.8 . . ?
C093 C05F C094 112.8(7) . . ?
C094 C05F C04P 111.9(7) . . ?
C094 C05F H05J 107.8 . . ?
N012 C05G C07K 118.5(5) . . ?
N012 C05G C07W 124.9(6) . . ?
C07W C05G C07K 116.6(5) . . ?
C02R C05H H05K 119.8 . . ?
C02R C05H C063 120.4(6) . . ?
C063 C05H H05K 119.8 . . ?
C05A C05I C04L 118.1(5) . . ?
C062 C05I C04L 122.7(5) . . ?
C062 C05I C05A 118.9(5) . . ?
C06I C05J C05V 119.2(6) . . ?
C08W C05J C05V 122.0(7) . . ?
C08W C05J C06I 118.6(6) . . ?
O01A C05K C04H 111.4(6) . . ?
O01T C05K O01A 123.3(6) . . ?
O01T C05K C04H 125.3(6) . . ?
N01I C05L C029 115.2(5) . . ?
C05R C05L N01I 126.5(6) . . ?
C05R C05L C029 118.2(6) . . ?
N01S C05M C03V 117.2(5) . . ?
N01S C05M C04K 124.7(6) . . ?
C04K C05M C03V 118.1(6) . . ?
C04R C05O H05O 120.4 . . ?
C04R C05O C07D 119.1(6) . . ?
C07D C05O H05O 120.4 . . ?
C041 C05P H05P 120.2 . . ?
C05Q C05P C041 119.6(6) . . ?
C05Q C05P H05P 120.2 . . ?
C03J C05Q H05Q 118.9 . . ?
C05P C05Q C03J 122.2(5) . . ?
C05P C05Q H05Q 118.9 . . ?
C05L C05R H05R 119.4 . . ?
C05L C05R C08A 121.2(6) . . ?
C08A C05R H05R 119.4 . . ?
C06M C05S H05S 108.5 . . ?
C08C C05S H05S 108.5 . . ?
C08C C05S C06M 106.7(7) . . ?
C08U C05S H05S 108.5 . . ?
C08U C05S C06M 111.3(6) . . ?
C08U C05S C08C 113.0(7) . . ?
O019 C05T H05H 110.3 . . ?
O019 C05T H05I 110.3 . . ?
O019 C05T C09G 107.1(7) . . ?
H05H C05T H05I 108.6 . . ?
C09G C05T H05H 110.3 . . ?
C09G C05T H05I 110.3 . . ?
O035 C05U C031 115.4(6) . . ?
O035 C05U C078 124.2(6) . . ?
C078 C05U C031 120.5(6) . . ?
C05J C05V C06C 122.1(6) . . ?
C06R C05V C05J 118.6(6) . . ?
C06R C05V C06C 118.5(5) . . ?
C037 C05W H05W 119.9 . . ?
C037 C05W C068 120.3(6) . . ?
C068 C05W H05W 119.9 . . ?
N01S C05X C054 125.0(6) . . ?
N01S C05X C077 118.2(6) . . ?
C054 C05X C077 116.7(6) . . ?
C05B C05Y H05Y 119.5 . . ?
C071 C05Y C05B 120.9(6) . . ?
C071 C05Y H05Y 119.5 . . ?
C06J C05Z C050 115.8(6) . . ?
C071 C05Z C050 124.7(6) . . ?
C071 C05Z C06J 119.5(6) . . ?
N01Q C060 C039 117.4(6) . . ?
N01Q C060 C06L 124.6(6) . . ?
C06L C060 C039 118.0(6) . . ?
O01P C061 C03T 114.5(6) . . ?
C07E C061 O01P 124.7(7) . . ?
C07E C061 C03T 120.7(6) . . ?
C05I C062 C055 123.6(6) . . ?
C08B C062 C055 118.4(6) . . ?
C08B C062 C05I 117.7(6) . . ?
C03X C063 C05H 120.9(6) . . ?
C03X C063 H063 119.6 . . ?
C05H C063 H063 119.6 . . ?
C06X C064 H064 120.0 . . ?
C097 C064 H064 120.0 . . ?
C097 C064 C06X 120.0(8) . . ?
N020 C065 C02S 124.2(6) . . ?
N020 C065 C03F 116.6(5) . . ?
C02S C065 C03F 119.2(5) . . ?
C04L C066 C06X 119.4(5) . . ?
C088 C066 C04L 123.8(6) . . ?
C088 C066 C06X 116.5(6) . . ?
C031 C067 H067 120.7 . . ?
C06U C067 C031 118.6(6) . . ?
C06U C067 H067 120.7 . . ?
C058 C068 C05W 122.0(6) . . ?
C058 C068 H068 119.0 . . ?
C05W C068 H068 119.0 . . ?
O00J C069 C044 124.5(6) . . ?
O00J C069 C05E 115.3(6) . . ?
C044 C069 C05E 120.2(6) . . ?
C080 C06A C04W 122.5(6) . . ?
C080 C06A C084 118.4(6) . . ?
C084 C06A C04W 118.8(5) . . ?
C06W C06B H06B 119.0 . . ?
C073 C06B H06B 119.0 . . ?
C073 C06B C06W 122.0(6) . . ?
N01E C06C C05V 115.0(5) . . ?
O026 C06C N01E 122.1(6) . . ?
O026 C06C C05V 122.8(6) . . ?
C04Y C06D H06D 121.1 . . ?
C04Y C06D C06T 117.7(6) . . ?
C06T C06D H06D 121.1 . . ?
C06S C06E H06E 119.6 . . ?
C06Z C06E H06E 119.6 . . ?
C06Z C06E C06S 120.7(6) . . ?
C072 C06F H06F 108.5 . . ?
C072 C06F C08Q 110.9(6) . . ?
C072 C06F C09F 109.7(7) . . ?
C08Q C06F H06F 108.5 . . ?
C08Q C06F C09F 110.6(6) . . ?
C09F C06F H06F 108.5 . . ?
C034 C06G C06R 119.7(6) . . ?
C04W C06G C034 119.9(6) . . ?
C04W C06G C06R 120.4(6) . . ?
C034 C06H C057 120.1(6) . . ?
C034 C06H C084 117.5(6) . . ?
C084 C06H C057 122.1(6) . . ?
C05J C06I C04W 117.9(5) . . ?
C08L C06I C04W 123.3(7) . . ?
C08L C06I C05J 118.8(7) . . ?
N01F C06J C051 116.5(5) . . ?
N01F C06J C05Z 124.3(6) . . ?
C051 C06J C05Z 119.2(6) . . ?
C03Q C06K H06K 120.1 . . ?
C03Q C06K C06Z 119.9(6) . . ?
C06Z C06K H06K 120.1 . . ?
C060 C06L H06L 120.9 . . ?
C07S C06L C060 118.2(6) . . ?
C07S C06L H06L 120.9 . . ?
O00L C06M C05S 105.9(6) . . ?
O00L C06M H06A 110.6 . . ?
O00L C06M H06C 110.6 . . ?
C05S C06M H06A 110.6 . . ?
C05S C06M H06C 110.6 . . ?
H06A C06M H06C 108.7 . . ?
C028 C06N H06N 121.4 . . ?
C04V C06N C028 117.1(6) . . ?
C04V C06N H06N 121.4 . . ?
C030 C06O H06O 119.0 . . ?
C030 C06O C06P 121.9(7) . . ?
C06P C06O H06O 119.0 . . ?
C03V C06P C06O 119.9(6) . . ?
C03V C06P H06P 120.1 . . ?
C06O C06P H06P 120.1 . . ?
N025 C06Q C04N 125.4(5) . . ?
N025 C06Q C07Y 116.7(5) . . ?
C04N C06Q C07Y 118.0(5) . . ?
C05V C06R C06G 121.7(6) . . ?
C05V C06R H06R 119.1 . . ?
C06G C06R H06R 119.1 . . ?
C04I C06S C06E 119.3(6) . . ?
C04I C06S C07S 116.5(6) . . ?
C07S C06S C06E 124.1(6) . . ?
N01Z C06T C03Y 117.0(5) . . ?
N01Z C06T C06D 124.6(6) . . ?
C06D C06T C03Y 118.4(5) . . ?
C03D C06U H06U 118.8 . . ?
C067 C06U C03D 122.3(6) . . ?
C067 C06U H06U 118.8 . . ?
C049 C06V C03U 117.4(6) . . ?
C049 C06V C07B 123.9(6) . . ?
C07B C06V C03U 118.7(6) . . ?
C04A C06W C06B 119.0(7) . . ?
C04A C06W H06W 120.5 . . ?
C06B C06W H06W 120.5 . . ?
C064 C06X C032 121.6(6) . . ?
C064 C06X C066 119.5(6) . . ?
C066 C06X C032 118.7(5) . . ?
O019 C06Y C046 124.4(7) . . ?
O019 C06Y C087 116.2(6) . . ?
C046 C06Y C087 119.3(6) . . ?
C06E C06Z C06K 121.4(6) . . ?
C06E C06Z H06Z 119.3 . . ?
C06K C06Z H06Z 119.3 . . ?
O016 C070 H07M 110.7 . . ?
O016 C070 H07N 110.7 . . ?
O016 C070 C08H 105.2(5) . . ?
H07M C070 H07N 108.8 . . ?
C08H C070 H07M 110.7 . . ?
C08H C070 H07N 110.7 . . ?
C05Y C071 C05Z 120.8(6) . . ?
C05Y C071 H071 119.6 . . ?
C05Z C071 H071 119.6 . . ?
O00F C072 C06F 108.7(6) . . ?
O00F C072 H07A 110.0 . . ?
O00F C072 H07B 110.0 . . ?
C06F C072 H07A 110.0 . . ?
C06F C072 H07B 110.0 . . ?
H07A C072 H07B 108.3 . . ?
C06B C073 H073 119.6 . . ?
C06B C073 C087 120.8(6) . . ?
C087 C073 H073 119.6 . . ?
C05A C074 H074 119.8 . . ?
C08P C074 C05A 120.3(6) . . ?
C08P C074 H074 119.8 . . ?
O00S C075 H07O 110.0 . . ?
O00S C075 H07P 110.0 . . ?
O00S C075 C08E 108.4(6) . . ?
H07O C075 H07P 108.4 . . ?
C08E C075 H07O 110.0 . . ?
C08E C075 H07P 110.0 . . ?
C07C C076 H076 118.8 . . ?
C07L C076 H076 118.8 . . ?
C07L C076 C07C 122.4(6) . . ?
O00D C077 C05X 113.7(5) . . ?
O01L C077 O00D 122.6(6) . . ?
O01L C077 C05X 123.7(6) . . ?
C02P C078 H078 120.8 . . ?
C05U C078 C02P 118.3(6) . . ?
C05U C078 H078 120.8 . . ?
C036 C079 C053 122.8(6) . . ?
C036 C079 H079 118.6 . . ?
C053 C079 H079 118.6 . . ?
C03T C07A H07Q 119.7 . . ?
C07U C07A C03T 120.5(6) . . ?
C07U C07A H07Q 119.7 . . ?
C03S C07B C06V 120.1(5) . . ?
C03S C07B H07R 119.9 . . ?
C06V C07B H07R 119.9 . . ?
C02I C07C C076 118.4(6) . . ?
C02I C07C H07S 120.8 . . ?
C076 C07C H07S 120.8 . . ?
C05D C07D C05O 121.3(6) . . ?
C05D C07D H07D 119.4 . . ?
C05O C07D H07D 119.4 . . ?
C061 C07E H07T 121.1 . . ?
C061 C07E C07O 117.7(7) . . ?
C07O C07E H07T 121.1 . . ?
C07N C07F H07U 118.5 . . ?
C07N C07F C07V 123.0(6) . . ?
C07V C07F H07U 118.5 . . ?
C04T C07G C05E 119.2(6) . . ?
C04T C07G H07G 120.4 . . ?
C05E C07G H07G 120.4 . . ?
O00U C07H H07C 110.1 . . ?
O00U C07H H07E 110.1 . . ?
O00U C07H C081 108.2(5) . . ?
H07C C07H H07E 108.4 . . ?
C081 C07H H07C 110.1 . . ?
C081 C07H H07E 110.1 . . ?
H07V C07I H07Y 109.5 . . ?
H07V C07I H 109.5 . . ?
H07Y C07I H 109.5 . . ?
C07T C07I H07V 109.5 . . ?
C07T C07I H07Y 109.5 . . ?
C07T C07I H 109.5 . . ?
O00W C07J H07Z 110.0 . . ?
O00W C07J HA 110.0 . . ?
O00W C07J C085 108.4(6) . . ?
H07Z C07J HA 108.4 . . ?
C085 C07J H07Z 110.0 . . ?
C085 C07J HA 110.0 . . ?
O00O C07K N01I 124.4(6) . . ?
O00O C07K C05G 121.9(5) . . ?
N01I C07K C05G 113.6(5) . . ?
C03M C07L H07 119.9 . . ?
C076 C07L C03M 120.2(6) . . ?
C076 C07L H07 119.9 . . ?
H2 C07M HB 109.5 . . ?
H2 C07M HC 109.5 . . ?
HB C07M HC 109.5 . . ?
C085 C07M H2 109.5 . . ?
C085 C07M HB 109.5 . . ?
C085 C07M HC 109.5 . . ?
C043 C07N H3 120.8 . . ?
C07F C07N C043 118.4(6) . . ?
C07F C07N H3 120.8 . . ?
N022 C07O C02X 116.3(5) . . ?
N022 C07O C07E 124.9(6) . . ?
C07E C07O C02X 118.8(6) . . ?
O00H C07P H07F 109.5 . . ?
O00H C07P H07H 109.5 . . ?
O00H C07P H07I 109.5 . . ?
H07F C07P H07H 109.5 . . ?
H07F C07P H07I 109.5 . . ?
H07H C07P H07I 109.5 . . ?
C059 C07Q H07J 109.5 . . ?
C059 C07Q H07K 109.5 . . ?
C059 C07Q H07L 109.5 . . ?
H07J C07Q H07K 109.5 . . ?
H07J C07Q H07L 109.5 . . ?
H07K C07Q H07L 109.5 . . ?
H4 C07R HD 109.5 . . ?
H4 C07R HE 109.5 . . ?
HD C07R HE 109.5 . . ?
C08E C07R H4 109.5 . . ?
C08E C07R HD 109.5 . . ?
C08E C07R HE 109.5 . . ?
O023 C07S C06S 113.2(7) . . ?
C06L C07S O023 126.5(7) . . ?
C06L C07S C06S 120.2(6) . . ?
C04E C07T C07I 109.7(6) . . ?
C04E C07T H5 107.7 . . ?
C07I C07T H5 107.7 . . ?
C099 C07T C04E 111.4(7) . . ?
C099 C07T C07I 112.5(6) . . ?
C099 C07T H5 107.7 . . ?
C03W C07U H6 118.7 . . ?
C07A C07U C03W 122.5(6) . . ?
C07A C07U H6 118.7 . . ?
C03O C07V C07F 119.2(6) . . ?
C03O C07V H7 120.4 . . ?
C07F C07V H7 120.4 . . ?
C047 C07W C05G 117.5(6) . . ?
C047 C07W H07W 121.3 . . ?
C05G C07W H07W 121.3 . . ?
C08G C07X H07X 108.5 . . ?
C095 C07X H07X 108.4 . . ?
C095 C07X C08G 108.8(6) . . ?
C095 C07X C09J 112.7(6) . . ?
C09J C07X H07X 108.5 . . ?
C09J C07X C08G 110.0(7) . . ?
O010 C07Y N01Y 126.0(5) . . ?
O010 C07Y C06Q 122.3(5) . . ?
N01Y C07Y C06Q 111.7(5) . . ?
H8 C07Z HF 109.5 . . ?
H8 C07Z HG 109.5 . . ?
HF C07Z HG 109.5 . . ?
C080 C07Z H8 109.5 . . ?
C080 C07Z HF 109.5 . . ?
C080 C07Z HG 109.5 . . ?
C06A C080 C07Z 124.2(6) . . ?
C09E C080 C06A 117.4(7) . . ?
C09E C080 C07Z 117.9(6) . . ?
C07H C081 H081 108.0 . . ?
C07H C081 C08S 109.9(6) . . ?
C08S C081 H081 108.0 . . ?
C09H C081 C07H 111.0(7) . . ?
C09H C081 H081 108.0 . . ?
C09H C081 C08S 111.9(8) . . ?
O00D C082 H9 109.5 . . ?
O00D C082 HH 109.5 . . ?
O00D C082 HI 109.5 . . ?
H9 C082 HH 109.5 . . ?
H9 C082 HI 109.5 . . ?
HH C082 HI 109.5 . . ?
H08A C083 H08B 109.5 . . ?
H08A C083 H08C 109.5 . . ?
H08B C083 H08C 109.5 . . ?
C088 C083 H08A 109.5 . . ?
C088 C083 H08B 109.5 . . ?
C088 C083 H08C 109.5 . . ?
C06A C084 C06H 118.7(6) . . ?
C08F C084 C06A 119.5(6) . . ?
C08F C084 C06H 121.6(7) . . ?
C07J C085 C07M 110.7(5) . . ?
C07J C085 H085 108.3 . . ?
C07J C085 C09K 110.5(6) . . ?
C07M C085 H085 108.3 . . ?
C07M C085 C09K 110.5(6) . . ?
C09K C085 H085 108.3 . . ?
H08D C086 H08E 109.5 . . ?
H08D C086 H08F 109.5 . . ?
H08E C086 H08F 109.5 . . ?
C08K C086 H08D 109.5 . . ?
C08K C086 H08E 109.5 . . ?
C08K C086 H08F 109.5 . . ?
C03L C087 C073 118.5(7) . . ?
C06Y C087 C03L 116.9(6) . . ?
C06Y C087 C073 124.5(6) . . ?
C066 C088 C083 121.9(6) . . ?
C098 C088 C066 118.6(7) . . ?
C098 C088 C083 119.0(6) . . ?
O01A C089 H08G 109.5 . . ?
O01A C089 H08H 109.5 . . ?
O01A C089 H08I 109.5 . . ?
H08G C089 H08H 109.5 . . ?
H08G C089 H08I 109.5 . . ?
H08H C089 H08I 109.5 . . ?
C04J C08A C05R 121.7(6) . . ?
C04J C08A H08J 119.2 . . ?
C05R C08A H08J 119.2 . . ?
C062 C08B H08K 118.7 . . ?
C08P C08B C062 122.6(6) . . ?
C08P C08B H08K 118.7 . . ?
C05S C08C H08L 109.5 . . ?
C05S C08C H08M 109.5 . . ?
C05S C08C H08N 109.5 . . ?
H08L C08C H08M 109.5 . . ?
H08L C08C H08N 109.5 . . ?
H08M C08C H08N 109.5 . . ?
C08O C08D H08O 109.0 . . ?
C08O C08D C09I 108.5(8) . . ?
C091 C08D H08O 109.0 . . ?
C091 C08D C08O 110.4(6) . . ?
C091 C08D C09I 110.9(7) . . ?
C09I C08D H08O 109.0 . . ?
C075 C08E C07R 111.7(6) . . ?
C075 C08E H10 108.6 . . ?
C075 C08E C09M 109.1(6) . . ?
C07R C08E H10 108.6 . . ?
C07R C08E C09M 110.1(6) . . ?
C09M C08E H10 108.6 . . ?
C084 C08F H11 120.2 . . ?
C096 C08F C084 119.7(8) . . ?
C096 C08F H11 120.2 . . ?
O015 C08G C07X 105.8(6) . . ?
O015 C08G H08P 110.6 . . ?
O015 C08G H08Q 110.6 . . ?
C07X C08G H08P 110.6 . . ?
C07X C08G H08Q 110.6 . . ?
H08P C08G H08Q 108.7 . . ?
C070 C08H H12 107.3 . . ?
C08V C08H C070 111.6(6) . . ?
C08V C08H H12 107.3 . . ?
C08V C08H C08Y 112.8(7) . . ?
C08Y C08H C070 110.3(6) . . ?
C08Y C08H H12 107.3 . . ?
C04X C08I H13 109.1 . . ?
C04X C08I C08M 109.7(6) . . ?
C04X C08I C09D 108.6(8) . . ?
C08M C08I H13 109.1 . . ?
C09D C08I H13 109.1 . . ?
C09D C08I C08M 111.3(7) . . ?
C08L C08J H14 118.9 . . ?
C08L C08J C092 122.2(6) . . ?
C092 C08J H14 118.9 . . ?
C086 C08K H08R 111.1 . . ?
C086 C08K C08N 111.7(7) . . ?
C08N C08K H08R 111.1 . . ?
C08T C08K C086 106.8(8) . . ?
C08T C08K H08R 111.1 . . ?
C08T C08K C08N 104.7(7) . . ?
C06I C08L C090 122.0(7) . . ?
C08J C08L C06I 118.6(7) . . ?
C08J C08L C090 119.0(7) . . ?
C08I C08M H15 109.5 . . ?
C08I C08M HJ 109.5 . . ?
C08I C08M HK 109.5 . . ?
H15 C08M HJ 109.5 . . ?
H15 C08M HK 109.5 . . ?
HJ C08M HK 109.5 . . ?
C08K C08N H08S 109.5 . . ?
C08K C08N H08T 109.5 . . ?
C08K C08N H08U 109.5 . . ?
H08S C08N H08T 109.5 . . ?
H08S C08N H08U 109.5 . . ?
H08T C08N H08U 109.5 . . ?
O00J C08O C08D 109.3(7) . . ?
O00J C08O H08V 109.8 . . ?
O00J C08O H08W 109.8 . . ?
C08D C08O H08V 109.8 . . ?
C08D C08O H08W 109.8 . . ?
H08V C08O H08W 108.3 . . ?
C074 C08P H08X 120.1 . . ?
C08B C08P C074 119.7(6) . . ?
C08B C08P H08X 120.2 . . ?
C06F C08Q H08Y 109.5 . . ?
C06F C08Q HL 109.5 . . ?
C06F C08Q HM 109.5 . . ?
H08Y C08Q HL 109.5 . . ?
H08Y C08Q HM 109.5 . . ?
HL C08Q HM 109.5 . . ?
C081 C08S H08Z 109.5 . . ?
C081 C08S HN 109.5 . . ?
C081 C08S HO 109.5 . . ?
H08Z C08S HN 109.5 . . ?
H08Z C08S HO 109.5 . . ?
HN C08S HO 109.5 . . ?
O035 C08T H08 109.8 . . ?
O035 C08T HP 109.8 . . ?
C08K C08T O035 109.6(6) . . ?
C08K C08T H08 109.7 . . ?
C08K C08T HP 109.8 . . ?
H08 C08T HP 108.2 . . ?
C05S C08U H1 109.5 . . ?
C05S C08U HQ 109.5 . . ?
C05S C08U HR 109.5 . . ?
H1 C08U HQ 109.5 . . ?
H1 C08U HR 109.5 . . ?
HQ C08U HR 109.5 . . ?
C08H C08V H16 109.5 . . ?
C08H C08V HS 109.5 . . ?
C08H C08V HT 109.5 . . ?
H16 C08V HS 109.5 . . ?
H16 C08V HT 109.5 . . ?
HS C08V HT 109.5 . . ?
C05J C08W H17 120.0 . . ?
C092 C08W C05J 120.0(8) . . ?
C092 C08W H17 120.0 . . ?
S002 C08X H37 109.5 . . ?
S002 C08X HU 109.5 . . ?
S002 C08X HV 109.5 . . ?
H37 C08X HU 109.5 . . ?
H37 C08X HV 109.5 . . ?
HU C08X HV 109.5 . . ?
C08H C08Y H18 109.5 . . ?
C08H C08Y HW 109.5 . . ?
C08H C08Y HX 109.5 . . ?
H18 C08Y HW 109.5 . . ?
H18 C08Y HX 109.5 . . ?
HW C08Y HX 109.5 . . ?
O00B C08Z H19 109.5 . . ?
O00B C08Z HY 109.5 . . ?
O00B C08Z HZ 109.5 . . ?
H19 C08Z HY 109.5 . . ?
H19 C08Z HZ 109.5 . . ?
HY C08Z HZ 109.5 . . ?
C08L C090 H09 109.5 . . ?
C08L C090 H40 109.5 . . ?
C08L C090 H41 109.5 . . ?
H09 C090 H40 109.5 . . ?
H09 C090 H41 109.5 . . ?
H40 C090 H41 109.5 . . ?
C08D C091 H09A 109.5 . . ?
C08D C091 H09B 109.5 . . ?
C08D C091 H09C 109.5 . . ?
H09A C091 H09B 109.5 . . ?
H09A C091 H09C 109.5 . . ?
H09B C091 H09C 109.5 . . ?
C08J C092 H092 120.5 . . ?
C08W C092 C08J 119.0(7) . . ?
C08W C092 H092 120.5 . . ?
C05F C093 H20 109.5 . . ?
C05F C093 H42 109.5 . . ?
C05F C093 H43 109.5 . . ?
H20 C093 H42 109.5 . . ?
H20 C093 H43 109.5 . . ?
H42 C093 H43 109.5 . . ?
C05F C094 H21 109.5 . . ?
C05F C094 H44 109.5 . . ?
C05F C094 H45 109.5 . . ?
H21 C094 H44 109.5 . . ?
H21 C094 H45 109.5 . . ?
H44 C094 H45 109.5 . . ?
C07X C095 H09D 109.5 . . ?
C07X C095 H09E 109.5 . . ?
C07X C095 H09F 109.5 . . ?
H09D C095 H09E 109.5 . . ?
H09D C095 H09F 109.5 . . ?
H09E C095 H09F 109.5 . . ?
C08F C096 H096 120.1 . . ?
C08F C096 C09E 119.8(7) . . ?
C09E C096 H096 120.1 . . ?
C064 C097 H097 119.8 . . ?
C098 C097 C064 120.4(7) . . ?
C098 C097 H097 119.8 . . ?
C088 C098 H098 118.5 . . ?
C097 C098 C088 122.9(7) . . ?
C097 C098 H098 118.5 . . ?
C07T C099 H22 109.5 . . ?
C07T C099 H46 109.5 . . ?
C07T C099 H47 109.5 . . ?
H22 C099 H46 109.5 . . ?
H22 C099 H47 109.5 . . ?
H46 C099 H47 109.5 . . ?
H09G C09A H09H 109.5 . . ?
H09G C09A H09I 109.5 . . ?
H09H C09A H09I 109.5 . . ?
C09G C09A H09G 109.5 . . ?
C09G C09A H09H 109.5 . . ?
C09G C09A H09I 109.5 . . ?
C09P C09B H23 108.0 . . ?
C09P C09B C09X 110.8(9) . . ?
C09U C09B H23 108.0 . . ?
C09U C09B C09P 109.8(9) . . ?
C09U C09B C09X 112.3(11) . . ?
C09X C09B H23 108.0 . . ?
C059 C09C H09J 109.5 . . ?
C059 C09C H09K 109.5 . . ?
C059 C09C H09L 109.5 . . ?
H09J C09C H09K 109.5 . . ?
H09J C09C H09L 109.5 . . ?
H09K C09C H09L 109.5 . . ?
C08I C09D H24 109.5 . . ?
C08I C09D H48 109.5 . . ?
C08I C09D H49 109.5 . . ?
H24 C09D H48 109.5 . . ?
H24 C09D H49 109.5 . . ?
H48 C09D H49 109.5 . . ?
C080 C09E C096 122.8(7) . . ?
C080 C09E H25 118.6 . . ?
C096 C09E H25 118.6 . . ?
C06F C09F H09M 109.5 . . ?
C06F C09F H09N 109.5 . . ?
C06F C09F H09O 109.5 . . ?
H09M C09F H09N 109.5 . . ?
H09M C09F H09O 109.5 . . ?
H09N C09F H09O 109.5 . . ?
C05T C09G H09P 107.6 . . ?
C09A C09G C05T 107.9(8) . . ?
C09A C09G H09P 107.6 . . ?
C09A C09G C09O 115.5(9) . . ?
C09O C09G C05T 110.2(8) . . ?
C09O C09G H09P 107.6 . . ?
C081 C09H H09Q 109.5 . . ?
C081 C09H H09R 109.5 . . ?
C081 C09H H09S 109.5 . . ?
H09Q C09H H09R 109.5 . . ?
H09Q C09H H09S 109.5 . . ?
H09R C09H H09S 109.5 . . ?
C08D C09I H09T 109.5 . . ?
C08D C09I H09U 109.5 . . ?
C08D C09I H09V 109.5 . . ?
H09T C09I H09U 109.5 . . ?
H09T C09I H09V 109.5 . . ?
H09U C09I H09V 109.5 . . ?
C07X C09J H09W 109.5 . . ?
C07X C09J H09X 109.5 . . ?
C07X C09J H09Y 109.5 . . ?
H09W C09J H09X 109.5 . . ?
H09W C09J H09Y 109.5 . . ?
H09X C09J H09Y 109.5 . . ?
C085 C09K H26 109.5 . . ?
C085 C09K H50 109.5 . . ?
C085 C09K H51 109.5 . . ?
H26 C09K H50 109.5 . . ?
H26 C09K H51 109.5 . . ?
H50 C09K H51 109.5 . . ?
C08E C09M H27 109.5 . . ?
C08E C09M H52 109.5 . . ?
C08E C09M H53 109.5 . . ?
H27 C09M H52 109.5 . . ?
H27 C09M H53 109.5 . . ?
H52 C09M H53 109.5 . . ?
C09G C09O H09Z 109.5 . . ?
C09G C09O H54 109.5 . . ?
C09G C09O H55 109.5 . . ?
H09Z C09O H54 109.5 . . ?
H09Z C09O H55 109.5 . . ?
H54 C09O H55 109.5 . . ?
O01P C09P C09B 107.6(7) . . ?
O01P C09P H28 110.2 . . ?
O01P C09P H56 110.2 . . ?
C09B C09P H28 110.2 . . ?
C09B C09P H56 110.2 . . ?
H28 C09P H56 108.5 . . ?
S001 C09Q H35 109.5 . . ?
S001 C09Q H57 109.5 . . ?
S001 C09Q H58 109.5 . . ?
H35 C09Q H57 109.5 . . ?
H35 C09Q H58 109.5 . . ?
H57 C09Q H58 109.5 . . ?
H29 C09R H59 109.5 . . ?
H29 C09R H60 109.5 . . ?
H59 C09R H60 109.5 . . ?
C09Y C09R H29 109.0 . . ?
C09Y C09R H59 109.8 . . ?
C09Y C09R H60 109.6 . . ?
S001 C09S H36 109.5 . . ?
S001 C09S H61 109.5 . . ?
S001 C09S H62 109.5 . . ?
H36 C09S H61 109.5 . . ?
H36 C09S H62 109.5 . . ?
H61 C09S H62 109.5 . . ?
H30 C09T H63 109.5 . . ?
H30 C09T H64 109.5 . . ?
H63 C09T H64 109.5 . . ?
C09Y C09T H30 109.8 . . ?
C09Y C09T H63 109.6 . . ?
C09Y C09T H64 109.0 . . ?
C09B C09U H31 109.5 . . ?
C09B C09U H65 109.5 . . ?
C09B C09U H66 109.5 . . ?
H31 C09U H65 109.5 . . ?
H31 C09U H66 109.5 . . ?
H65 C09U H66 109.5 . . ?
S003 C09V H39 109.5 . . ?
S003 C09V H67 109.5 . . ?
S003 C09V H68 109.5 . . ?
H39 C09V H67 109.5 . . ?
H39 C09V H68 109.5 . . ?
H67 C09V H68 109.5 . . ?
O023 C09W H32 107.8 . . ?
O023 C09W H69 107.6 . . ?
H32 C09W H69 107.1 . . ?
C09Y C09W O023 118.3(8) . . ?
C09Y C09W H32 108.4 . . ?
C09Y C09W H69 107.2 . . ?
C09B C09X H33 109.5 . . ?
C09B C09X H70 109.5 . . ?
C09B C09X H71 109.5 . . ?
H33 C09X H70 109.5 . . ?
H33 C09X H71 109.5 . . ?
H70 C09X H71 109.5 . . ?
C09R C09Y H34 89.6 . . ?
C09T C09Y C09R 115.1(9) . . ?
C09T C09Y H34 89.6 . . ?
C09W C09Y C09R 119.3(10) . . ?
C09W C09Y C09T 125.5(9) . . ?
C09W C09Y H34 89.4 . . ?
S002 C09Z H38 109.5 . . ?
S002 C09Z H72 109.5 . . ?
S002 C09Z H73 109.5 . . ?
H38 C09Z H72 109.5 . . ?
H38 C09Z H73 109.5 . . ?
H72 C09Z H73 109.5 . . ?
S003 C2 H2A 109.5 . . ?
S003 C2 H2B 109.5 . . ?
S003 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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
O004 C01D C021 N00N 168.2(5) . . . . ?
O004 C01D C021 C04S -13.3(8) . . . . ?
O005 C048 C04N C06Q -175.9(5) . . . . ?
O005 C04P C05F C093 -180.0(7) . . . . ?
O005 C04P C05F C094 54.8(8) . . . . ?
O007 C027 C02O N00P -166.9(5) . . . . ?
O007 C027 C02O C02W 14.2(9) . . . . ?
O008 C04E C07T C07I -173.4(6) . . . . ?
O008 C04E C07T C099 61.3(8) . . . . ?
O00C C03N C04M C03A 174.0(5) . . . . ?
O00C C03N C04M C05D -3.9(9) . . . . ?
N00E C01U C02L O009 166.9(5) . . . . ?
N00E C01U C02L N01O -14.2(7) . . . . ?
N00E C01U C03K C03I 1.9(9) . . . . ?
N00E C029 C04F C03I 0.0(8) . . . . ?
N00E C029 C04F C04J -179.1(6) . . . . ?
N00E C029 C05L N01I -4.8(8) . . . . ?
N00E C029 C05L C05R 176.9(6) . . . . ?
O00F C047 C07W C05G 177.6(5) . . . . ?
N00I C024 C03B N01O -3.4(7) . . . . ?
N00I C024 C03B C038 178.7(5) . . . . ?
N00I C024 C05E C069 1.6(8) . . . . ?
N00I C024 C05E C07G -178.3(5) . . . . ?
N00I C02D C02J O00H -6.6(8) . . . . ?
N00I C02D C02J O01W 175.4(6) . . . . ?
N00I C02D C044 C069 1.6(9) . . . . ?
N00K C03E C03J C05Q -177.4(5) . . . . ?
N00K C03E C040 N00N -3.3(7) . . . . ?
N00K C03E C040 C041 176.7(5) . . . . ?
O00L C03I C03K C01U 179.7(5) . . . . ?
O00L C03I C04F C029 179.4(5) . . . . ?
O00L C03I C04F C04J -1.6(9) . . . . ?
N00M C028 C04G O00G -171.5(6) . . . . ?
N00M C028 C04G N01C 7.5(8) . . . . ?
N00M C028 C06N C04V -1.4(9) . . . . ?
N00N C021 C04S C03C 2.3(9) . . . . ?
N00N C040 C041 C03C 1.9(8) . . . . ?
N00N C040 C041 C05P -178.8(5) . . . . ?
N00P C02O C02W C049 -4.4(9) . . . . ?
N00P C03U C06V C049 -3.9(8) . . . . ?
N00P C03U C06V C07B 177.4(5) . . . . ?
O00Q C03Y C06T N01Z -166.0(6) . . . . ?
O00Q C03Y C06T C06D 12.2(9) . . . . ?
O00R C039 C060 N01Q -171.1(6) . . . . ?
O00R C039 C060 C06L 10.6(9) . . . . ?
O00S C04V C06N C028 177.3(5) . . . . ?
O00S C075 C08E C07R 60.0(7) . . . . ?
O00S C075 C08E C09M -178.1(6) . . . . ?
N00T C01D C021 N00N -12.7(7) . . . . ?
N00T C01D C021 C04S 165.7(5) . . . . ?
N00T C02M C053 C079 -175.0(5) . . . . ?
O00U C03C C041 C040 -179.7(5) . . . . ?
O00U C03C C041 C05P 1.0(9) . . . . ?
O00U C03C C04S C021 177.9(6) . . . . ?
O00U C07H C081 C08S 178.5(7) . . . . ?
O00U C07H C081 C09H -57.2(10) . . . . ?
N00V C02K C031 C05U 3.3(9) . . . . ?
N00V C02K C031 C067 -180.0(5) . . . . ?
N00V C02K C03H N01H -0.7(7) . . . . ?
N00V C02K C03H C03D -179.0(5) . . . . ?
N00V C02P C04Q O017 169.3(6) . . . . ?
N00V C02P C04Q N01J -9.9(7) . . . . ?
N00V C02P C078 C05U 1.7(10) . . . . ?
O00W C04Y C06D C06T 177.4(6) . . . . ?
O00W C07J C085 C07M 66.0(8) . . . . ?
O00W C07J C085 C09K -171.2(6) . . . . ?
O00X C02X C07O N022 -162.2(6) . . . . ?
O00X C02X C07O C07E 16.5(9) . . . . ?
N00Y C027 C02O N00P 14.3(8) . . . . ?
N00Y C027 C02O C02W -164.6(5) . . . . ?
N00Y C02I C056 N01Z 5.1(8) . . . . ?
N00Y C02I C056 C03M -174.3(5) . . . . ?
N00Y C02I C07C C076 175.0(6) . . . . ?
O011 C03F C065 N020 172.7(6) . . . . ?
O011 C03F C065 C02S -7.0(9) . . . . ?
N012 C02F C02G C036 -177.7(5) . . . . ?
N012 C02F C02G C047 5.3(8) . . . . ?
N012 C02F C02M N00T -5.1(7) . . . . ?
N012 C02F C02M C053 176.1(5) . . . . ?
N012 C05G C07K O00O 171.2(6) . . . . ?
N012 C05G C07K N01I -11.0(8) . . . . ?
N012 C05G C07W C047 4.9(9) . . . . ?
N014 C02H C046 C06Y 3.5(9) . . . . ?
N014 C02H C04D O00Z 160.1(6) . . . . ?
N014 C02H C04D N018 -18.5(8) . . . . ?
N014 C03L C04A N01J -4.5(7) . . . . ?
N014 C03L C04A C06W 177.9(5) . . . . ?
N014 C03L C087 C06Y 4.9(8) . . . . ?
N014 C03L C087 C073 -179.5(5) . . . . ?
O015 C050 C05Z C06J 178.1(5) . . . . ?
O015 C050 C05Z C071 -1.8(8) . . . . ?
O016 C049 C06V C03U -178.2(5) . . . . ?
O016 C049 C06V C07B 0.4(9) . . . . ?
O016 C070 C08H C08V 160.5(7) . . . . ?
O016 C070 C08H C08Y -73.3(8) . . . . ?
N018 C04R C05O C07D -175.7(6) . . . . ?
O019 C05T C09G C09A -165.8(10) . . . . ?
O019 C05T C09G C09O 67.2(10) . . . . ?
O019 C06Y C087 C03L 177.7(5) . . . . ?
O019 C06Y C087 C073 2.3(10) . . . . ?
N01B C03V C05M N01S 3.4(8) . . . . ?
N01B C03V C05M C04K -175.3(5) . . . . ?
N01B C03V C06P C06O 176.5(6) . . . . ?
N01B C03Y C06T N01Z 14.3(8) . . . . ?
N01B C03Y C06T C06D -167.5(5) . . . . ?
N01C C02R C05H C063 177.2(5) . . . . ?
C01D N00T C02M C02F 179.1(5) . . . . ?
C01D N00T C02M C053 -2.2(9) . . . . ?
C01D C021 C04S C03C -176.0(5) . . . . ?
N01E C03Q C04I N01Q 1.1(8) . . . . ?
N01E C03Q C04I C06S -177.9(5) . . . . ?
N01E C03Q C06K C06Z 177.5(6) . . . . ?
N01F C04H C05K O01A 177.5(5) . . . . ?
N01F C04H C05K O01T -2.0(9) . . . . ?
N01I C05L C05R C08A -174.2(6) . . . . ?
N01J C04A C06W C06B -176.1(6) . . . . ?
N01K C03F C065 N020 -8.8(8) . . . . ?
N01K C03F C065 C02S 171.4(5) . . . . ?
N01K C051 C05B C05Y -176.5(5) . . . . ?
N01K C051 C06J N01F -5.3(7) . . . . ?
N01K C051 C06J C05Z 174.8(5) . . . . ?
N01M C02C C02R N01C 4.6(7) . . . . ?
N01M C02C C02R C05H -176.6(5) . . . . ?
N01M C02C C033 C03X 176.3(5) . . . . ?
N01M C02C C033 C045 -2.7(8) . . . . ?
N01M C03P C04O O00B -175.6(5) . . . . ?
N01M C03P C04O O013 6.4(9) . . . . ?
N01N C02X C07O N022 19.6(7) . . . . ?
N01N C02X C07O C07E -161.7(6) . . . . ?
N01N C03O C04C N00M 8.5(8) . . . . ?
N01N C03O C04C C043 -171.1(5) . . . . ?
N01N C03O C07V C07F 173.0(6) . . . . ?
O01P C061 C07E C07O -176.5(6) . . . . ?
N01Q C04I C06S C06E -178.9(6) . . . . ?
N01Q C04I C06S C07S -2.1(9) . . . . ?
N01Q C060 C06L C07S -1.0(10) . . . . ?
O01R C04B C04K C030 1.9(9) . . . . ?
O01R C04B C04K C05M -177.4(5) . . . . ?
O01R C04B C054 C05X 179.4(6) . . . . ?
O01R C04X C08I C08M 64.3(9) . . . . ?
O01R C04X C08I C09D -173.9(7) . . . . ?
N01S C05X C077 O00D 4.4(8) . . . . ?
N01S C05X C077 O01L -176.0(6) . . . . ?
C01U N00E C029 C04F 1.5(8) . . . . ?
C01U N00E C029 C05L 178.3(5) . . . . ?
N01V C039 C060 N01Q 7.2(8) . . . . ?
N01V C039 C060 C06L -171.1(6) . . . . ?
N01Y C02Z C03U N00P 4.4(8) . . . . ?
N01Y C02Z C03U C06V -174.4(5) . . . . ?
N020 C03A C04M C03N 4.3(8) . . . . ?
N020 C03A C04M C05D -177.6(6) . . . . ?
N020 C03A C04R N018 -5.7(7) . . . . ?
N020 C03A C04R C05O 176.9(5) . . . . ?
C021 N00N C040 C03E 176.7(5) . . . . ?
C021 N00N C040 C041 -3.3(7) . . . . ?
N022 C02V C03T C061 -4.7(9) . . . . ?
N022 C02V C03T C07A 176.8(6) . . . . ?
N022 C02V C04Z N01V 5.8(8) . . . . ?
N022 C02V C04Z C03W -176.3(5) . . . . ?
O023 C09W C09Y C09R -179.5(13) . . . . ?
O023 C09W C09Y C09T 2(3) . . . . ?
C024 N00I C02D C02J 177.2(5) . . . . ?
C024 N00I C02D C044 -1.3(8) . . . . ?
C024 C05E C069 O00J 178.5(5) . . . . ?
C024 C05E C069 C044 -1.3(8) . . . . ?
C024 C05E C07G C04T -1.4(8) . . . . ?
N025 C02B C037 N02Q 3.7(8) . . . . ?
N025 C02B C037 C05W -177.5(5) . . . . ?
N025 C02B C03R C048 -2.4(8) . . . . ?
N025 C02B C03R C058 177.4(5) . . . . ?
N025 C06Q C07Y O010 -166.8(5) . . . . ?
N025 C06Q C07Y N01Y 10.6(7) . . . . ?
C027 N00Y C02I C056 178.2(6) . . . . ?
C027 N00Y C02I C07C 1.2(10) . . . . ?
C027 C02O C02W C049 174.5(5) . . . . ?
C028 N00M C04C C03O -178.9(5) . . . . ?
C028 N00M C04C C043 0.6(8) . . . . ?
C029 N00E C01U C02L 176.8(5) . . . . ?
C029 N00E C01U C03K -2.6(8) . . . . ?
C029 C04F C04J C08A 0.2(10) . . . . ?
C029 C05L C05R C08A 4.0(10) . . . . ?
O02A C057 C06H C034 -151.5(7) . . . . ?
O02A C057 C06H C084 21.8(10) . . . . ?
C02B N025 C06Q C04N 0.3(8) . . . . ?
C02B N025 C06Q C07Y -178.7(5) . . . . ?
C02B C037 C05W C068 -1.4(9) . . . . ?
C02B C03R C048 O005 178.3(5) . . . . ?
C02B C03R C048 C04N 0.4(8) . . . . ?
C02B C03R C058 C068 1.7(9) . . . . ?
C02C N01M C03P C03G 4.2(8) . . . . ?
C02C N01M C03P C04O -175.6(5) . . . . ?
C02C C02R C05H C063 -1.4(8) . . . . ?
C02C C033 C03X C063 1.9(8) . . . . ?
C02C C033 C045 O008 -176.7(5) . . . . ?
C02C C033 C045 C03G 2.4(8) . . . . ?
C02D N00I C024 C03B 179.8(5) . . . . ?
C02D N00I C024 C05E -0.3(8) . . . . ?
C02D C044 C069 O00J -180.0(5) . . . . ?
C02D C044 C069 C05E -0.1(9) . . . . ?
C02E C02N C032 C052 -173.0(5) . . . . ?
C02E C02N C032 C06X 8.1(8) . . . . ?
C02E C04L C05I C05A 25.2(8) . . . . ?
C02E C04L C05I C062 -148.5(6) . . . . ?
C02E C04L C066 C06X 22.1(8) . . . . ?
C02E C04L C066 C088 -152.4(6) . . . . ?
C02F N012 C05G C07K 174.7(5) . . . . ?
C02F N012 C05G C07W -3.3(8) . . . . ?
C02F C02G C036 C079 -0.8(9) . . . . ?
C02F C02G C047 O00F 177.7(5) . . . . ?
C02F C02G C047 C07W -3.4(8) . . . . ?
C02F C02M C053 C079 3.7(8) . . . . ?
C02G C02F C02M N00T 173.6(4) . . . . ?
C02G C02F C02M C053 -5.2(8) . . . . ?
C02G C036 C079 C053 -0.8(10) . . . . ?
C02G C047 C07W C05G -1.2(9) . . . . ?
C02H N014 C03L C04A 177.4(5) . . . . ?
C02H N014 C03L C087 -1.7(8) . . . . ?
C02H C046 C06Y O019 178.4(6) . . . . ?
C02H C046 C06Y C087 0.0(10) . . . . ?
C02I N00Y C027 O007 11.2(10) . . . . ?
C02I N00Y C027 C02O -170.1(5) . . . . ?
C02J C02D C044 C069 -176.9(5) . . . . ?
C02K N00V C02P C04Q -179.1(5) . . . . ?
C02K N00V C02P C078 -0.6(8) . . . . ?
C02K C031 C05U O035 177.8(6) . . . . ?
C02K C031 C05U C078 -2.1(9) . . . . ?
C02K C031 C067 C06U -2.4(9) . . . . ?
C02L N01O C03B C024 178.8(5) . . . . ?
C02L N01O C03B C038 -3.3(10) . . . . ?
C02L C01U C03K C03I -177.4(5) . . . . ?
C02M N00T C01D O004 -6.7(9) . . . . ?
C02M N00T C01D C021 174.3(5) . . . . ?
C02M C02F C02G C036 3.7(8) . . . . ?
C02M C02F C02G C047 -173.3(5) . . . . ?
C02M C053 C079 C036 -0.7(9) . . . . ?
C02N C02E C03Z C02Y 177.6(5) . . . . ?
C02N C02E C04L C05I 164.8(5) . . . . ?
C02N C02E C04L C066 -15.5(8) . . . . ?
C02N C032 C052 O006 144.3(6) . . . . ?
C02N C032 C052 N01H -32.4(7) . . . . ?
C02N C032 C06X C064 173.4(6) . . . . ?
C02N C032 C06X C066 -1.2(9) . . . . ?
C02O N00P C03U C02Z -176.0(5) . . . . ?
C02O N00P C03U C06V 2.7(8) . . . . ?
C02O C02W C049 O016 -178.0(6) . . . . ?
C02O C02W C049 C06V 2.8(9) . . . . ?
C02P N00V C02K C031 -2.0(8) . . . . ?
C02P N00V C02K C03H 175.4(5) . . . . ?
N02Q C037 C05W C068 177.2(6) . . . . ?
N02Q C057 C06H C034 25.6(9) . . . . ?
N02Q C057 C06H C084 -161.1(6) . . . . ?
C02R N01C C04G O00G 7.6(10) . . . . ?
C02R N01C C04G C028 -171.4(5) . . . . ?
C02R C02C C033 C03X -3.1(8) . . . . ?
C02R C02C C033 C045 177.9(5) . . . . ?
C02R C05H C063 C03X 0.2(9) . . . . ?
C02S C03N C04M C03A -5.1(8) . . . . ?
C02S C03N C04M C05D 177.0(6) . . . . ?
C02U C02Z C03U N00P -176.3(5) . . . . ?
C02U C02Z C03U C06V 5.0(8) . . . . ?
C02U C03S C07B C06V 1.8(9) . . . . ?
C02V N022 C07O C02X -178.6(5) . . . . ?
C02V N022 C07O C07E 2.8(9) . . . . ?
C02V C03T C061 O01P -178.9(5) . . . . ?
C02V C03T C061 C07E 2.4(9) . . . . ?
C02V C03T C07A C07U 1.3(9) . . . . ?
C02W C049 C06V C03U 1.0(9) . . . . ?
C02W C049 C06V C07B 179.6(6) . . . . ?
C02X N01N C03O C04C 175.8(6) . . . . ?
C02X N01N C03O C07V 0.4(10) . . . . ?
C02Y C05A C05I C04L -19.1(8) . . . . ?
C02Y C05A C05I C062 154.8(5) . . . . ?
C02Y C05A C074 C08P -165.2(6) . . . . ?
C02Z N01Y C07Y O010 4.0(10) . . . . ?
C02Z N01Y C07Y C06Q -173.3(5) . . . . ?
C02Z C02U C03S C07B -0.8(9) . . . . ?
C02Z C03U C06V C049 174.8(5) . . . . ?
C02Z C03U C06V C07B -3.9(8) . . . . ?
C030 C04K C05M N01S 177.9(6) . . . . ?
C030 C04K C05M C03V -3.4(9) . . . . ?
C030 C06O C06P C03V 0.7(10) . . . . ?
C031 C02K C03H N01H 176.8(5) . . . . ?
C031 C02K C03H C03D -1.6(8) . . . . ?
C031 C05U C078 C02P -0.2(10) . . . . ?
C031 C067 C06U C03D 1.2(10) . . . . ?
C033 C02C C02R N01C -175.9(5) . . . . ?
C033 C02C C02R C05H 2.8(8) . . . . ?
C033 C03X C063 C05H -0.4(9) . . . . ?
C034 C06G C06R C05V 177.1(6) . . . . ?
C034 C06H C084 C06A 2.6(9) . . . . ?
C034 C06H C084 C08F 176.9(7) . . . . ?
O035 C05U C078 C02P 179.9(6) . . . . ?
C036 C02G C047 O00F 0.9(9) . . . . ?
C036 C02G C047 C07W 179.7(6) . . . . ?
C037 C02B C03R C048 176.4(5) . . . . ?
C037 C02B C03R C058 -3.7(8) . . . . ?
C037 N02Q C057 O02A 10.0(10) . . . . ?
C037 N02Q C057 C06H -167.1(6) . . . . ?
C037 C05W C068 C058 -0.5(10) . . . . ?
C038 C04T C07G C05E 0.7(9) . . . . ?
C039 N01V C04Z C02V -173.5(6) . . . . ?
C039 N01V C04Z C03W 8.7(10) . . . . ?
C039 C060 C06L C07S 177.1(6) . . . . ?
C03A N020 C065 C02S -1.1(8) . . . . ?
C03A N020 C065 C03F 179.2(5) . . . . ?
C03A C04M C05D C07D -0.2(10) . . . . ?
C03A C04R C05O C07D 1.4(9) . . . . ?
C03B N01O C02L O009 -8.7(10) . . . . ?
C03B N01O C02L C01U 172.4(5) . . . . ?
C03B C024 C05E C069 -178.6(5) . . . . ?
C03B C024 C05E C07G 1.6(8) . . . . ?
C03B C038 C04T C07G -0.3(9) . . . . ?
C03C O00U C07H C081 -176.1(6) . . . . ?
C03C C041 C05P C05Q -179.9(6) . . . . ?
C03E N00K C04U O00A -7.8(10) . . . . ?
C03E N00K C04U C02Y 169.6(5) . . . . ?
C03E C03J C05Q C05P 0.5(9) . . . . ?
C03E C040 C041 C03C -178.1(5) . . . . ?
C03E C040 C041 C05P 1.2(8) . . . . ?
C03F N01K C051 C05B -6.0(10) . . . . ?
C03F N01K C051 C06J 177.6(5) . . . . ?
C03G C03P C04O O00B 4.6(8) . . . . ?
C03G C03P C04O O013 -173.4(6) . . . . ?
C03H N01H C052 O006 -15.7(9) . . . . ?
C03H N01H C052 C032 161.2(5) . . . . ?
C03H C02K C031 C05U -174.1(5) . . . . ?
C03H C02K C031 C067 2.6(9) . . . . ?
C03H C03D C06U C067 -0.1(10) . . . . ?
C03I O00L C06M C05S 178.7(5) . . . . ?
C03I C04F C04J C08A -178.8(6) . . . . ?
C03J C03E C040 N00N 177.5(5) . . . . ?
C03J C03E C040 C041 -2.4(8) . . . . ?
C03K C01U C02L O009 -13.7(8) . . . . ?
C03K C01U C02L N01O 165.2(5) . . . . ?
C03K C03I C04F C029 -0.7(8) . . . . ?
C03K C03I C04F C04J 178.4(6) . . . . ?
C03L N014 C02H C046 -2.6(8) . . . . ?
C03L N014 C02H C04D 176.6(5) . . . . ?
C03L C04A C06W C06B 1.2(9) . . . . ?
C03M C04Y C06D C06T -1.2(9) . . . . ?
C03N O00C C05C C059 163.0(5) . . . . ?
C03N C02S C065 N020 0.2(9) . . . . ?
C03N C02S C065 C03F 179.9(5) . . . . ?
C03N C04M C05D C07D 177.6(6) . . . . ?
C03O N01N C02X O00X 10.2(10) . . . . ?
C03O N01N C02X C07O -171.7(5) . . . . ?
C03P N01M C02C C02R 178.9(5) . . . . ?
C03P N01M C02C C033 -0.5(8) . . . . ?
C03P C03G C045 O008 179.8(5) . . . . ?
C03P C03G C045 C033 0.8(8) . . . . ?
C03Q N01E C06C O026 16.0(11) . . . . ?
C03Q N01E C06C C05V -162.1(6) . . . . ?
C03Q C04I C06S C06E 0.1(9) . . . . ?
C03Q C04I C06S C07S 176.9(6) . . . . ?
C03Q C06K C06Z C06E 0.3(10) . . . . ?
C03R C02B C037 N02Q -175.2(5) . . . . ?
C03R C02B C037 C05W 3.5(8) . . . . ?
C03R C048 C04N C06Q 1.7(8) . . . . ?
C03R C058 C068 C05W 0.4(10) . . . . ?
C03S C02U C02Z N01Y 176.6(5) . . . . ?
C03S C02U C02Z C03U -2.7(9) . . . . ?
C03T C02V C04Z N01V -174.6(5) . . . . ?
C03T C02V C04Z C03W 3.3(9) . . . . ?
C03T C061 C07E C07O 2.0(10) . . . . ?
C03T C07A C07U C03W -0.2(10) . . . . ?
C03U N00P C02O C027 -177.3(5) . . . . ?
C03U N00P C02O C02W 1.5(9) . . . . ?
C03U C06V C07B C03S 0.6(9) . . . . ?
C03V N01B C03Y O00Q 6.4(10) . . . . ?
C03V N01B C03Y C06T -174.0(5) . . . . ?
C03X C033 C045 O008 4.3(8) . . . . ?
C03X C033 C045 C03G -176.6(5) . . . . ?
C03Y N01B C03V C05M -176.3(5) . . . . ?
C03Y N01B C03V C06P 4.7(10) . . . . ?
C03Z C02E C02N C032 179.7(5) . . . . ?
C03Z C02E C04L C05I -14.5(8) . . . . ?
C03Z C02E C04L C066 165.2(5) . . . . ?
C03Z C02Y C04U O00A 146.3(6) . . . . ?
C03Z C02Y C04U N00K -31.1(8) . . . . ?
C03Z C02Y C05A C05I 1.7(8) . . . . ?
C03Z C02Y C05A C074 175.5(6) . . . . ?
C040 N00N C021 C01D 179.6(4) . . . . ?
C040 N00N C021 C04S 1.2(8) . . . . ?
C040 C03E C03J C05Q 1.7(8) . . . . ?
C040 C041 C05P C05Q 0.8(8) . . . . ?
C041 C03C C04S C021 -3.7(9) . . . . ?
C041 C05P C05Q C03J -1.7(9) . . . . ?
C042 C04H C05K O01A -4.9(8) . . . . ?
C042 C04H C05K O01T 175.6(6) . . . . ?
C042 C050 C05Z C06J -2.3(8) . . . . ?
C042 C050 C05Z C071 177.7(6) . . . . ?
C043 C04V C06N C028 -2.7(9) . . . . ?
C044 C02D C02J O00H 172.0(5) . . . . ?
C044 C02D C02J O01W -6.0(9) . . . . ?
C045 O008 C04E C07T -179.7(5) . . . . ?
C045 C033 C03X C063 -179.1(5) . . . . ?
C045 C03G C03P N01M -4.4(8) . . . . ?
C045 C03G C03P C04O 175.4(5) . . . . ?
C046 C02H C04D O00Z -20.7(9) . . . . ?
C046 C02H C04D N018 160.7(5) . . . . ?
C046 C06Y C087 C03L -3.8(9) . . . . ?
C046 C06Y C087 C073 -179.2(6) . . . . ?
C047 O00F C072 C06F 167.6(5) . . . . ?
C047 C02G C036 C079 176.0(6) . . . . ?
C048 O005 C04P C05F 179.4(5) . . . . ?
C048 C03R C058 C068 -178.4(6) . . . . ?
C048 C04N C06Q N025 -2.1(8) . . . . ?
C048 C04N C06Q C07Y 176.8(5) . . . . ?
C049 O016 C070 C08H -170.4(5) . . . . ?
C049 C06V C07B C03S -178.0(6) . . . . ?
C04A N01J C04Q O017 -1.6(10) . . . . ?
C04A N01J C04Q C02P 177.5(5) . . . . ?
C04A C03L C087 C06Y -174.2(5) . . . . ?
C04A C03L C087 C073 1.4(8) . . . . ?
C04B O01R C04X C08I -173.3(6) . . . . ?
C04B C04K C05M N01S -2.7(9) . . . . ?
C04B C04K C05M C03V 176.0(5) . . . . ?
C04B C054 C05X N01S -2.0(9) . . . . ?
C04B C054 C05X C077 175.1(6) . . . . ?
C04C N00M C028 C04G -179.2(5) . . . . ?
C04C N00M C028 C06N 2.5(9) . . . . ?
C04C C03O C07V C07F -2.2(10) . . . . ?
C04C C043 C04V O00S -174.7(5) . . . . ?
C04C C043 C04V C06N 5.4(8) . . . . ?
C04C C043 C07N C07F 0.6(9) . . . . ?
C04D N018 C04R C03A -176.3(6) . . . . ?
C04D N018 C04R C05O 1.0(10) . . . . ?
C04D C02H C046 C06Y -175.7(6) . . . . ?
C04E O008 C045 C033 -180.0(5) . . . . ?
C04E O008 C045 C03G 1.0(8) . . . . ?
C04F C029 C05L N01I 172.0(5) . . . . ?
C04F C029 C05L C05R -6.3(9) . . . . ?
C04F C03I C03K C01U -0.2(8) . . . . ?
C04F C04J C08A C05R -2.6(11) . . . . ?
C04G N01C C02R C02C -176.3(5) . . . . ?
C04G N01C C02R C05H 5.1(10) . . . . ?
C04G C028 C06N C04V -179.6(5) . . . . ?
C04H N01F C06J C051 -179.9(5) . . . . ?
C04H N01F C06J C05Z 0.0(8) . . . . ?
C04H C042 C050 O015 -179.6(5) . . . . ?
C04H C042 C050 C05Z 0.9(8) . . . . ?
C04I N01Q C060 C039 -180.0(5) . . . . ?
C04I N01Q C060 C06L -1.8(9) . . . . ?
C04I C03Q C06K C06Z 0.0(9) . . . . ?
C04I C06S C07S O023 -179.9(6) . . . . ?
C04I C06S C07S C06L -0.9(10) . . . . ?
C04K C030 C06O C06P -0.4(10) . . . . ?
C04K C04B C054 C05X 0.4(9) . . . . ?
C04L C02E C02N C032 0.4(8) . . . . ?
C04L C02E C03Z C02Y -3.0(8) . . . . ?
C04L C05I C062 C055 15.7(9) . . . . ?
C04L C05I C062 C08B -170.4(6) . . . . ?
C04L C066 C06X C032 -13.9(9) . . . . ?
C04L C066 C06X C064 171.4(6) . . . . ?
C04L C066 C088 C083 14.3(10) . . . . ?
C04L C066 C088 C098 -173.5(7) . . . . ?
C04M C03A C04R N018 172.3(5) . . . . ?
C04M C03A C04R C05O -5.1(8) . . . . ?
C04M C05D C07D C05O -3.6(11) . . . . ?
C04N C06Q C07Y O010 14.1(8) . . . . ?
C04N C06Q C07Y N01Y -168.5(5) . . . . ?
C04P O005 C048 C03R 179.7(5) . . . . ?
C04P O005 C048 C04N -2.6(9) . . . . ?
C04Q N01J C04A C03L 175.3(5) . . . . ?
C04Q N01J C04A C06W -7.2(9) . . . . ?
C04Q C02P C078 C05U -179.9(6) . . . . ?
C04R N018 C04D O00Z -8.0(10) . . . . ?
C04R N018 C04D C02H 170.6(5) . . . . ?
C04R C03A C04M C03N -173.6(5) . . . . ?
C04R C03A C04M C05D 4.5(8) . . . . ?
C04R C05O C07D C05D 3.0(10) . . . . ?
C04S C03C C041 C040 1.7(9) . . . . ?
C04S C03C C041 C05P -177.5(5) . . . . ?
C04T C038 C03B N01O -177.2(5) . . . . ?
C04T C038 C03B C024 0.6(9) . . . . ?
C04U N00K C03E C03J 18.8(9) . . . . ?
C04U N00K C03E C040 -160.3(5) . . . . ?
C04U C02Y C03Z C02E -174.7(5) . . . . ?
C04U C02Y C05A C05I -174.0(5) . . . . ?
C04U C02Y C05A C074 -0.2(9) . . . . ?
C04V O00S C075 C08E -164.4(5) . . . . ?
C04V C043 C04C N00M -4.4(8) . . . . ?
C04V C043 C04C C03O 175.1(5) . . . . ?
C04V C043 C07N C07F -178.3(6) . . . . ?
C04W C06A C080 C07Z 14.5(10) . . . . ?
C04W C06A C080 C09E -172.9(7) . . . . ?
C04W C06A C084 C06H -17.1(9) . . . . ?
C04W C06A C084 C08F 168.4(7) . . . . ?
C04W C06G C06R C05V -4.3(9) . . . . ?
C04W C06I C08L C08J -167.7(6) . . . . ?
C04W C06I C08L C090 18.7(10) . . . . ?
C04X O01R C04B C04K 177.2(5) . . . . ?
C04X O01R C04B C054 -1.9(9) . . . . ?
C04Y O00W C07J C085 -169.9(6) . . . . ?
C04Y C03M C056 N01Z -2.9(9) . . . . ?
C04Y C03M C056 C02I 176.4(6) . . . . ?
C04Y C03M C07L C076 -177.9(7) . . . . ?
C04Y C06D C06T N01Z -1.4(10) . . . . ?
C04Y C06D C06T C03Y -179.5(6) . . . . ?
C04Z N01V C039 O00R 0.7(11) . . . . ?
C04Z N01V C039 C060 -177.6(5) . . . . ?
C04Z C02V C03T C061 175.7(6) . . . . ?
C04Z C02V C03T C07A -2.9(9) . . . . ?
C04Z C03W C07U C07A 0.7(9) . . . . ?
C050 O015 C08G C07X -179.3(5) . . . . ?
C050 C042 C04H N01F 1.2(9) . . . . ?
C050 C042 C04H C05K -176.1(5) . . . . ?
C050 C05Z C06J N01F 1.9(8) . . . . ?
C050 C05Z C06J C051 -178.1(5) . . . . ?
C050 C05Z C071 C05Y -179.8(6) . . . . ?
C051 N01K C03F O011 -8.3(10) . . . . ?
C051 N01K C03F C065 173.2(5) . . . . ?
C051 C05B C05Y C071 2.4(9) . . . . ?
C052 N01H C03H C02K -153.1(5) . . . . ?
C052 N01H C03H C03D 25.1(9) . . . . ?
C052 C032 C06X C064 -5.5(9) . . . . ?
C052 C032 C06X C066 179.9(5) . . . . ?
C054 C04B C04K C030 -178.9(6) . . . . ?
C054 C04B C04K C05M 1.7(8) . . . . ?
C054 C05X C077 O00D -172.9(5) . . . . ?
C054 C05X C077 O01L 6.7(10) . . . . ?
C055 C062 C08B C08P 172.3(7) . . . . ?
C056 N01Z C06T C03Y 179.9(5) . . . . ?
C056 N01Z C06T C06D 1.8(9) . . . . ?
C056 C02I C07C C076 -1.8(10) . . . . ?
C056 C03M C04Y O00W -175.6(6) . . . . ?
C056 C03M C04Y C06D 3.2(9) . . . . ?
C056 C03M C07L C076 0.5(11) . . . . ?
C057 N02Q C037 C02B 159.8(6) . . . . ?
C057 N02Q C037 C05W -18.9(10) . . . . ?
C057 C06H C084 C06A -170.9(6) . . . . ?
C057 C06H C084 C08F 3.5(10) . . . . ?
C058 C03R C048 O005 -1.6(8) . . . . ?
C058 C03R C048 C04N -179.4(5) . . . . ?
C05A C02Y C03Z C02E 9.6(8) . . . . ?
C05A C02Y C04U O00A -38.0(9) . . . . ?
C05A C02Y C04U N00K 144.6(5) . . . . ?
C05A C05I C062 C055 -157.9(6) . . . . ?
C05A C05I C062 C08B 16.0(9) . . . . ?
C05A C074 C08P C08B 5.2(12) . . . . ?
C05B C051 C06J N01F 178.2(5) . . . . ?
C05B C051 C06J C05Z -1.8(8) . . . . ?
C05B C05Y C071 C05Z -2.4(9) . . . . ?
C05C O00C C03N C02S 10.0(8) . . . . ?
C05C O00C C03N C04M -169.0(5) . . . . ?
C05E C024 C03B N01O 176.8(5) . . . . ?
C05E C024 C03B C038 -1.2(8) . . . . ?
C05G N012 C02F C02G -2.0(8) . . . . ?
C05G N012 C02F C02M 176.6(5) . . . . ?
C05I C04L C066 C06X -158.3(6) . . . . ?
C05I C04L C066 C088 27.3(9) . . . . ?
C05I C05A C074 C08P 8.7(10) . . . . ?
C05I C062 C08B C08P -1.9(11) . . . . ?
C05J C05V C06C N01E -160.6(6) . . . . ?
C05J C05V C06C O026 21.3(10) . . . . ?
C05J C05V C06R C06G 9.3(9) . . . . ?
C05J C06I C08L C08J 15.3(10) . . . . ?
C05J C06I C08L C090 -158.3(7) . . . . ?
C05J C08W C092 C08J 6.4(11) . . . . ?
C05L N01I C07K O00O -12.3(10) . . . . ?
C05L N01I C07K C05G 170.0(5) . . . . ?
C05L C029 C04F C03I -176.6(5) . . . . ?
C05L C029 C04F C04J 4.3(9) . . . . ?
C05L C05R C08A C04J 0.5(11) . . . . ?
C05M N01S C05X C054 1.1(9) . . . . ?
C05M N01S C05X C077 -176.0(5) . . . . ?
C05M C03V C06P C06O -2.5(9) . . . . ?
C05T O019 C06Y C046 17.8(10) . . . . ?
C05T O019 C06Y C087 -163.8(6) . . . . ?
C05U C031 C067 C06U 174.1(6) . . . . ?
C05U O035 C08T C08K 170.3(7) . . . . ?
C05V C05J C06I C04W -20.5(8) . . . . ?
C05V C05J C06I C08L 156.7(6) . . . . ?
C05V C05J C08W C092 -167.4(7) . . . . ?
C05X N01S C05M C03V -177.4(5) . . . . ?
C05X N01S C05M C04K 1.3(9) . . . . ?
C060 N01Q C04I C03Q -175.6(5) . . . . ?
C060 N01Q C04I C06S 3.4(8) . . . . ?
C060 C06L C07S O023 -178.8(8) . . . . ?
C060 C06L C07S C06S 2.3(11) . . . . ?
C061 O01P C09P C09B -167.4(7) . . . . ?
C061 C03T C07A C07U -177.2(6) . . . . ?
C061 C07E C07O N022 -4.9(10) . . . . ?
C061 C07E C07O C02X 176.5(6) . . . . ?
C062 C08B C08P C074 -8.9(12) . . . . ?
C064 C097 C098 C088 -10.1(15) . . . . ?
C065 N020 C03A C04M -1.3(8) . . . . ?
C065 N020 C03A C04R 176.6(5) . . . . ?
C065 C02S C03N O00C -175.9(5) . . . . ?
C065 C02S C03N C04M 3.0(9) . . . . ?
C066 C04L C05I C05A -154.4(6) . . . . ?
C066 C04L C05I C062 31.8(9) . . . . ?
C066 C088 C098 C097 -0.4(13) . . . . ?
C067 C031 C05U O035 1.2(10) . . . . ?
C067 C031 C05U C078 -178.7(6) . . . . ?
C069 O00J C08O C08D 169.7(6) . . . . ?
C069 C05E C07G C04T 178.8(5) . . . . ?
C06A C04W C06G C034 -17.0(8) . . . . ?
C06A C04W C06G C06R 164.4(5) . . . . ?
C06A C04W C06I C05J -152.1(6) . . . . ?
C06A C04W C06I C08L 30.8(9) . . . . ?
C06A C080 C09E C096 0.9(13) . . . . ?
C06A C084 C08F C096 7.4(12) . . . . ?
C06B C073 C087 C03L 1.9(9) . . . . ?
C06B C073 C087 C06Y 177.2(6) . . . . ?
C06C N01E C03Q C04I 158.4(6) . . . . ?
C06C N01E C03Q C06K -19.2(10) . . . . ?
C06C C05V C06R C06G 179.8(6) . . . . ?
C06E C06S C07S O023 -3.3(11) . . . . ?
C06E C06S C07S C06L 175.7(7) . . . . ?
C06G C034 C06H C057 178.7(6) . . . . ?
C06G C034 C06H C084 5.1(9) . . . . ?
C06G C04W C06A C080 -150.1(6) . . . . ?
C06G C04W C06A C084 24.3(8) . . . . ?
C06G C04W C06I C05J 25.2(8) . . . . ?
C06G C04W C06I C08L -151.8(6) . . . . ?
C06H C034 C06G C04W 2.3(9) . . . . ?
C06H C034 C06G C06R -179.1(6) . . . . ?
C06H C084 C08F C096 -166.9(8) . . . . ?
C06I C04W C06A C080 27.2(9) . . . . ?
C06I C04W C06A C084 -158.3(6) . . . . ?
C06I C04W C06G C034 165.5(5) . . . . ?
C06I C04W C06G C06R -13.1(8) . . . . ?
C06I C05J C05V C06C -166.7(6) . . . . ?
C06I C05J C05V C06R 3.4(9) . . . . ?
C06I C05J C08W C092 7.4(10) . . . . ?
C06J N01F C04H C042 -1.7(8) . . . . ?
C06J N01F C04H C05K 175.9(5) . . . . ?
C06J C051 C05B C05Y -0.3(9) . . . . ?
C06J C05Z C071 C05Y 0.3(9) . . . . ?
C06K C03Q C04I N01Q 178.8(5) . . . . ?
C06K C03Q C04I C06S -0.2(9) . . . . ?
C06M O00L C03I C03K 5.3(9) . . . . ?
C06M O00L C03I C04F -174.7(5) . . . . ?
C06N C028 C04G O00G 6.9(9) . . . . ?
C06N C028 C04G N01C -174.1(5) . . . . ?
C06O C030 C04K C04B -177.6(6) . . . . ?
C06O C030 C04K C05M 1.8(9) . . . . ?
C06P C03V C05M N01S -177.4(5) . . . . ?
C06P C03V C05M C04K 3.8(8) . . . . ?
C06Q N025 C02B C037 -176.8(5) . . . . ?
C06Q N025 C02B C03R 2.1(8) . . . . ?
C06R C05V C06C N01E 29.3(8) . . . . ?
C06R C05V C06C O026 -148.8(6) . . . . ?
C06S C06E C06Z C06K -0.5(11) . . . . ?
C06T N01Z C056 C02I -178.9(5) . . . . ?
C06T N01Z C056 C03M 0.5(9) . . . . ?
C06U C03D C03H N01H -177.8(6) . . . . ?
C06U C03D C03H C02K 0.3(9) . . . . ?
C06W C06B C073 C087 -3.7(10) . . . . ?
C06X C032 C052 O006 -36.8(9) . . . . ?
C06X C032 C052 N01H 146.4(6) . . . . ?
C06X C064 C097 C098 8.0(14) . . . . ?
C06X C066 C088 C083 -160.2(6) . . . . ?
C06X C066 C088 C098 12.0(10) . . . . ?
C06Y O019 C05T C09G 167.3(7) . . . . ?
C06Z C06E C06S C04I 0.3(10) . . . . ?
C06Z C06E C06S C07S -176.3(7) . . . . ?
C070 O016 C049 C02W -17.3(9) . . . . ?
C070 O016 C049 C06V 161.9(6) . . . . ?
C071 C05Z C06J N01F -178.1(5) . . . . ?
C071 C05Z C06J C051 1.8(8) . . . . ?
C072 O00F C047 C02G -157.5(5) . . . . ?
C072 O00F C047 C07W 23.7(8) . . . . ?
C073 C06B C06W C04A 2.2(10) . . . . ?
C074 C05A C05I C04L 166.8(6) . . . . ?
C074 C05A C05I C062 -19.3(8) . . . . ?
C075 O00S C04V C043 168.7(5) . . . . ?
C075 O00S C04V C06N -11.4(9) . . . . ?
C078 C02P C04Q O017 -9.3(9) . . . . ?
C078 C02P C04Q N01J 171.6(5) . . . . ?
C07A C03T C061 O01P -0.4(9) . . . . ?
C07A C03T C061 C07E -179.1(6) . . . . ?
C07C C02I C056 N01Z -177.8(6) . . . . ?
C07C C02I C056 C03M 2.8(9) . . . . ?
C07C C076 C07L C03M 0.5(12) . . . . ?
C07G C05E C069 O00J -1.6(9) . . . . ?
C07G C05E C069 C044 178.5(6) . . . . ?
C07H O00U C03C C041 178.4(6) . . . . ?
C07H O00U C03C C04S -3.2(9) . . . . ?
C07J O00W C04Y C03M 179.3(6) . . . . ?
C07J O00W C04Y C06D 0.6(10) . . . . ?
C07K N01I C05L C029 -179.7(6) . . . . ?
C07K N01I C05L C05R -1.5(10) . . . . ?
C07K C05G C07W C047 -173.2(5) . . . . ?
C07L C03M C04Y O00W 2.9(10) . . . . ?
C07L C03M C04Y C06D -178.3(7) . . . . ?
C07L C03M C056 N01Z 178.5(6) . . . . ?
C07L C03M C056 C02I -2.1(9) . . . . ?
C07L C076 C07C C02I 0.1(11) . . . . ?
C07N C043 C04C N00M 176.7(5) . . . . ?
C07N C043 C04C C03O -3.8(8) . . . . ?
C07N C043 C04V O00S 4.2(8) . . . . ?
C07N C043 C04V C06N -175.7(6) . . . . ?
C07N C07F C07V C03O -1.2(11) . . . . ?
C07O N022 C02V C03T 2.1(8) . . . . ?
C07O N022 C02V C04Z -178.3(5) . . . . ?
C07P O00H C02J O01W 1.2(9) . . . . ?
C07P O00H C02J C02D -176.8(5) . . . . ?
C07Q C059 C05C O00C 177.2(5) . . . . ?
C07S O023 C09W C09Y -128.5(16) . . . . ?
C07U C03W C04Z N01V 175.5(5) . . . . ?
C07U C03W C04Z C02V -2.2(9) . . . . ?
C07V C03O C04C N00M -175.8(6) . . . . ?
C07V C03O C04C C043 4.7(9) . . . . ?
C07V C07F C07N C043 2.0(11) . . . . ?
C07W C05G C07K O00O -10.6(8) . . . . ?
C07W C05G C07K N01I 167.2(5) . . . . ?
C07Y N01Y C02Z C02U 2.6(10) . . . . ?
C07Y N01Y C02Z C03U -178.1(6) . . . . ?
C07Z C080 C09E C096 173.9(9) . . . . ?
C080 C06A C084 C06H 157.6(6) . . . . ?
C080 C06A C084 C08F -16.9(10) . . . . ?
C082 O00D C077 O01L -2.6(9) . . . . ?
C082 O00D C077 C05X 177.0(5) . . . . ?
C083 C088 C098 C097 172.1(8) . . . . ?
C084 C06A C080 C07Z -160.0(7) . . . . ?
C084 C06A C080 C09E 12.6(10) . . . . ?
C084 C08F C096 C09E 6.1(14) . . . . ?
C086 C08K C08T O035 -67.1(9) . . . . ?
C087 C03L C04A N01J 174.6(5) . . . . ?
C087 C03L C04A C06W -2.9(8) . . . . ?
C088 C066 C06X C032 160.9(6) . . . . ?
C088 C066 C06X C064 -13.8(9) . . . . ?
C089 O01A C05K O01T -3.3(9) . . . . ?
C089 O01A C05K C04H 177.2(6) . . . . ?
C08C C05S C06M O00L 174.6(6) . . . . ?
C08F C096 C09E C080 -10.6(16) . . . . ?
C08G O015 C050 C042 2.1(9) . . . . ?
C08G O015 C050 C05Z -178.4(5) . . . . ?
C08L C08J C092 C08W -9.7(12) . . . . ?
C08N C08K C08T O035 174.3(7) . . . . ?
C08O O00J C069 C044 3.8(9) . . . . ?
C08O O00J C069 C05E -176.0(6) . . . . ?
C08Q C06F C072 O00F 73.5(7) . . . . ?
C08T O035 C05U C031 -161.8(6) . . . . ?
C08T O035 C05U C078 18.2(11) . . . . ?
C08U C05S C06M O00L -61.6(8) . . . . ?
C08W C05J C05V C06C 8.1(10) . . . . ?
C08W C05J C05V C06R 178.2(6) . . . . ?
C08W C05J C06I C04W 164.5(6) . . . . ?
C08W C05J C06I C08L -18.3(9) . . . . ?
C08Z O00B C04O O013 3.1(10) . . . . ?
C08Z O00B C04O C03P -174.9(6) . . . . ?
C091 C08D C08O O00J -62.8(9) . . . . ?
C092 C08J C08L C06I -1.3(11) . . . . ?
C092 C08J C08L C090 172.5(7) . . . . ?
C095 C07X C08G O015 174.8(6) . . . . ?
C097 C064 C06X C032 -170.4(7) . . . . ?
C097 C064 C06X C066 4.1(11) . . . . ?
C09C C059 C05C O00C -59.0(7) . . . . ?
C09F C06F C072 O00F -164.0(6) . . . . ?
C09I C08D C08O O00J 175.4(6) . . . . ?
C09J C07X C08G O015 -61.4(7) . . . . ?
C09P O01P C061 C03T 172.6(7) . . . . ?
C09P O01P C061 C07E -8.8(10) . . . . ?
C09U C09B C09P O01P -178.9(12) . . . . ?
C09W O023 C07S C06L -2.4(15) . . . . ?
C09W O023 C07S C06S 176.5(9) . . . . ?
C09X C09B C09P O01P -54.4(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.113 0.172 0.368 218.9 47.7 ?
2 -0.083 -0.031 0.780 29.0 2.2 ?
3 0.029 -0.039 0.949 32.7 2.7 ?
4 -0.029 0.461 0.051 32.7 2.8 ?
5 0.083 0.469 0.220 29.0 2.1 ?
6 -0.113 0.672 0.632 218.9 47.7 ?
7 0.106 0.675 0.097 8.4 0.0 ?
8 0.150 0.254 0.876 23.0 0.6 ?
9 0.301 0.675 0.184 21.2 0.8 ?
10 0.439 0.488 0.817 8.5 0.0 ?
11 0.470 0.017 0.542 18.3 0.0 ?
12 0.530 0.517 0.458 18.3 0.0 ?
13 0.561 -0.012 0.183 8.5 0.0 ?
14 0.699 0.175 0.816 21.2 0.8 ?
15 0.850 0.754 0.124 23.0 0.6 ?
16 0.894 0.175 0.903 8.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.758
_oxdiff_exptl_absorpt_empirical_full_min 0.629
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_chemical_properties_physical    Air-sensitive
