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

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

data_li55_new
_database_code_depnum_ccdc_archive 'CCDC 2225305'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-12-08 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-13
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C136 H160 O16, C2 H3 N, 1[CHCl3 CH3CN]'
_chemical_formula_sum            'C138.55 H163.55 Cl1.65 N O16'
_chemical_formula_weight         2157.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   29.0349(14)
_cell_length_b                   20.9050(9)
_cell_length_c                   27.5569(12)
_cell_angle_alpha                90
_cell_angle_beta                 116.270(2)
_cell_angle_gamma                90
_cell_volume                     14998.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0927 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.9462.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.955
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4632
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            364981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         1.249
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23559
_reflns_number_total             30763
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.489
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1468
_refine_ls_number_reflns         30763
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.1026
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1730P)²+22.8090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2886
_refine_ls_wR_factor_ref         0.3095
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C1S-C033 = C79-C033 = C1T-C033 = C80-C033 = C1U-C033 = C81-C033
 1.52 with sigma of 0.01
 C39-C04R = C52-C04Y
 1.54 with sigma of 0.02
 O04M-C39
 1.33 with sigma of 0.01
 O1-C04F
 1.46 with sigma of 0.01
 O04M-C04Y
 1.45 with sigma of 0.01
 O40-C39
 1.21 with sigma of 0.02
 C78-C53 = C77-C54
 1.54 with sigma of 0.01
 C40A-C04F = C40B-C04G
 1.54 with sigma of 0.01
 O00D-C78 = O00D-C77
 1.45 with sigma of 0.01
 C46-C45
 2.5 with sigma of 0.02
 C47-C45
 2.5 with sigma of 0.02
 C75-C74
 2.52 with sigma of 0.02
 C1P-C1Q
 2.52 with sigma of 0.02
 C74-C73
 2.52 with sigma of 0.02
 C1O-C1P
 2.52 with sigma of 0.02
 C1O-C1Q
 2.52 with sigma of 0.02
 C41-C40
 1.54 with sigma of 0.01
 C1S-C80
 2.52 with sigma of 0.02
 C1T-C81
 2.52 with sigma of 0.02
 C1U-C80
 2.5 with sigma of 0.02
 C83-C1V
 2.52 with sigma of 0.02
 C84-C1V
 2.5 with sigma of 0.02
 C1X-C82
 2.52 with sigma of 0.02
 C79-C1T
 2.5 with sigma of 0.01
 C87-C1Y
 2.5 with sigma of 0.02
 C1Y-C2B
 2.53 with sigma of 0.02
 C2B-C87
 2.53 with sigma of 0.02
 C31-C2C \\sim C89-C31
 with sigma of 0.01
 C45-C021 \\sim C048-C021 \\sim C47-C021 \\sim C04C-C021 \\sim C46-C021 \\sim
C04K-C021
 with sigma of 0.01
 C1G-C1C \\sim C65-C58 \\sim C65-C59 \\sim C1G-C1D
 with sigma of 0.02
 C1M-C1H \\sim C71-C66 \\sim C1I-C1H \\sim C67-C66
 with sigma of 0.02
 C76-C74 \\sim C1R-C1P \\sim C76-C75 \\sim C1R-C1Q \\sim C1R-C1O \\sim C76-C73
 with sigma of 0.02
 C29-C1R \\sim C76-C29
 with sigma of 0.02
 O0-C5A \\sim O2-C5B
 with sigma of 0.01
 C9A-C5A \\sim C9B-C5B \\sim C5B-C11B \\sim C5A-C11A
 with sigma of 0.01
 C48-C13 \\sim C49-C48 \\sim C48-C03D \\sim C04B-C041 \\sim C041-C03D \\sim
C5-C041
 with sigma of 0.01
 C1X-C02T \\sim C84-C02T \\sim C1W-C02T \\sim C83-C02T \\sim C82-C02T \\sim
C1V-C02T
 with sigma of 0.01
 C1Z-C02D \\sim C86-C02D
 with sigma of 0.01
 C2B-C1Z \\sim C87-C1Z \\sim C86-C2A \\sim C88-C86 \\sim C86-C85 \\sim C1Z-C1Y
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C04F) = Uanis(C04G) = Uanis(C40B) = Uanis(C40A)
Uanis(C45) = Uanis(C048) = Uanis(C47) = Uanis(C04C) = Uanis(C46) = Uanis(C04K)
Uanis(C9B) = Uanis(C12B) = Uanis(C13B) = Uanis(C0) = Uanis(C12A) = Uanis(C11) =
Uanis(C13A) = Uanis(C5B) = Uanis(C11B) = Uanis(C11A) = Uanis(C5A) = Uanis(C9A)
= Uanis(C9) = Uanis(C12)
Uanis(C59) = Uanis(C58) = Uanis(C57) = Uanis(C56) = Uanis(C60) = Uanis(C1A) =
Uanis(C1B) = Uanis(C1C) = Uanis(C1D) = Uanis(C1E)
Uanis(C02Z) = Uanis(C63) = Uanis(C42) = Uanis(C63B) = Uanis(C63A) = Uanis(C1F)
Uanis(C55) = Uanis(C03R)
Uanis(C65) = Uanis(C1G)
Uanis(C65) = Uanis(C59) = Uanis(C58) = Uanis(C57) = Uanis(C56) = Uanis(C60) =
Uanis(C1A) = Uanis(C1B) = Uanis(C1C) = Uanis(C1D) = Uanis(C1E) = Uanis(C1G)
Uanis(C66) = Uanis(C67) = Uanis(C71) = Uanis(C70) = Uanis(C69) = Uanis(C68) =
Uanis(C1H) = Uanis(C1I) = Uanis(C1J) = Uanis(C1K) = Uanis(C1L) = Uanis(C1M)
Uanis(C72) = Uanis(C02Q) = Uanis(C03F) = Uanis(C03X) = Uanis(C04H) =
Uanis(C04L) = Uanis(C33) = Uanis(C32) = Uanis(C36) = Uanis(C37) = Uanis(C64) =
Uanis(C1N)
Uanis(C041) = Uanis(C48)
Uanis(C76) = Uanis(C73) = Uanis(C75) = Uanis(C74) = Uanis(C1O) = Uanis(C1P) =
Uanis(C1Q) = Uanis(C1R)
Uanis(C77) = Uanis(C54) = Uanis(C53) = Uanis(C78)
Uanis(C41) = Uanis(C40) = Uanis(O03Y)
Uanis(C1U) = Uanis(C81) = Uanis(C1T) = Uanis(C80) = Uanis(C1S) = Uanis(C79)
Uanis(C1V) = Uanis(C82) = Uanis(C83) = Uanis(C1W) = Uanis(C84) = Uanis(C1X)
Uanis(C86) = Uanis(C85) = Uanis(C87) = Uanis(C88) = Uanis(C1Y) = Uanis(C1Z) =
Uanis(C2A) = Uanis(C2B)
Uanis(C5) = Uanis(C13)
Uanis(Cl2) = Uanis(Cl1) = Uanis(Cl)
4. Others
 Fixed Sof: O0(0.6) C65(0.35) Cl(0.55) C66(0.55) H01A(0.55) H01B(0.55)
 H01C(0.45) H01D(0.45) C5B(0.4) H01I(0.35) H01J(0.35) H01G(0.65) H01H(0.65)
 C9B(0.4) C59(0.35) H59(0.35) H10C(0.4) H10D(0.4) H10A(0.6) H10B(0.6) C67(0.55)
 H67(0.55) C58(0.35) H58(0.35) C71(0.55) H71(0.55) C9(0.6) H9A(0.6) H9B(0.6)
 H02E(0.35) H02F(0.35) H02C(0.65) H02D(0.65) C11B(0.4) H02I(0.45) H02J(0.45)
 H02G(0.55) H02H(0.55) Cl2(0.55) H31A(0.5) H31B(0.5) H31C(0.5) H31D(0.5)
 H31E(0.5) H31F(0.5) C72(0.45) C57(0.35) H57(0.35) C56(0.65) C70(0.55)
 H70(0.55) C76(0.5) C02Q(0.55) H02Q(0.55) C69(0.55) C12B(0.4) H12B(0.4)
 C68(0.55) H68(0.55) O(0.6) C60(0.65) H60(0.65) C02Z(0.65) H02Z(0.65) C13B(0.4)
 H13B(0.4) C86(0.6) C73(0.5) H73A(0.5) H73B(0.5) H73C(0.5) C80(0.5) H80A(0.5)
 H80B(0.5) H80C(0.5) C0(0.4) C03C(0.65) H03I(0.65) H03J(0.6) H03K(0.6)
 H03L(0.6) H03M(0.4) H03N(0.4) H03O(0.4) C03F(0.55) H03S(0.55) C03H(0.65)
 C03I(0.65) H03T(0.65) Cl1(0.55) C75(0.5) H75A(0.5) H75B(0.5) H75C(0.5)
 C89(0.5) C82(0.45) H82A(0.45) H82B(0.45) H82C(0.45) C03R(0.65) H1(0.65)
 C03S(0.65) H2(0.65) C03T(0.55) H3(0.55) C77(0.6) H77A(0.6) H77B(0.6)
 C03X(0.55) O03Y(0.6) O03Z(0.6) C74(0.5) H74A(0.5) H74B(0.5) H74C(0.5)
 C041(0.6) C85(0.6) H85A(0.6) H85B(0.6) H85C(0.6) C87(0.4) H87A(0.4) H87B(0.4)
 H87C(0.4) C045(0.55) H045(0.55) C88(0.6) H88A(0.6) H88B(0.6) H88C(0.6)
 C048(0.7) H04A(0.7) H04B(0.7) H04C(0.7) N0(0.5) C81(0.5) H81A(0.5) H81B(0.5)
 H81C(0.5) C04B(0.6) H04D(0.6) H04E(0.6) H04F(0.6) C04C(0.7) H04G(0.7)
 H04H(0.7) H04I(0.7) C84(0.55) H84A(0.55) H84B(0.55) H84C(0.55) C04F(0.4)
 H04J(0.4) H04K(0.4) C04G(0.6) H04L(0.6) H04M(0.6) C04H(0.55) H04N(0.55)
 C83(0.55) H83A(0.55) H83B(0.55) H83C(0.55) C79(0.5) H79A(0.5) H79B(0.5)
 H79C(0.5) C04K(0.7) H04O(0.7) H04P(0.7) H04Q(0.7) C04L(0.45) H04R(0.45)
 O04M(0.4) C04N(0.6) C04O(0.6) H04S(0.6) H04T(0.6) C5(0.6) H5A(0.6) H5B(0.6)
 H5C(0.6) C04R(0.4) H04U(0.4) H04V(0.4) C04S(0.35) H04W(0.35) C54(0.6)
 H54A(0.6) H54B(0.6) H54C(0.6) C04X(0.55) H04Z(0.55) C04Y(0.4) H04X(0.4)
 H04Y(0.4) C33(0.45) C34(0.45) H34(0.45) C32(0.45) H32(0.45) C36(0.45)
 H36(0.45) C35(0.45) H35(0.45) C37(0.55) H37(0.55) C38(0.35) H38(0.35) C41(0.6)
 H41A(0.6) H41B(0.6) C39(0.4) O40(0.4) O1(0.4) C40B(0.6) H40A(0.6) H40B(0.6)
 H40C(0.6) C44(0.35) C55(0.35) H55(0.35) C63(0.35) H63(0.35) C63B(0.35)
 C42(0.35) H42(0.35) C43(0.35) H43(0.35) C46(0.3) H46A(0.3) H46B(0.3) H46C(0.3)
 C45(0.3) H45A(0.3) H45B(0.3) H45C(0.3) C47(0.3) H47A(0.3) H47B(0.3) H47C(0.3)
 C48(0.4) C49(0.4) H49A(0.4) H49B(0.4) H49C(0.4) C52(0.4) H52A(0.4) H52B(0.4)
 H52C(0.4) C53(0.4) H53A(0.4) H53B(0.4) H53C(0.4) C9A(0.6) C12A(0.6) H12A(0.6)
 C11(0.6) C13A(0.6) H13A(0.6) C11A(0.6) C12(0.4) H12C(0.4) H12D(0.4) C5A(0.6)
 C13(0.4) H13C(0.4) H13D(0.4) H13E(0.4) C1A(0.35) C1B(0.65) H1B(0.65) C1C(0.65)
 H1C(0.65) C1D(0.65) H1D(0.65) C1E(0.35) H1E(0.35) C63A(0.65) C1F(0.65)
 H1F(0.65) C64(0.45) H64(0.45) C1G(0.65) C1H(0.45) C1I(0.45) H1I(0.45)
 C1J(0.45) H1J(0.45) C1K(0.45) C1L(0.45) H1L(0.45) C1M(0.45) H1M(0.45)
 C1N(0.55) C1O(0.5) H1OA(0.5) H1OB(0.5) H1OC(0.5) C1P(0.5) H1PA(0.5) H1PB(0.5)
 H1PC(0.5) C1Q(0.5) H1QA(0.5) H1QB(0.5) H1QC(0.5) C1R(0.5) C78(0.4) H78A(0.4)
 H78B(0.4) C40A(0.4) H40D(0.4) H40E(0.4) H40F(0.4) O2(0.4) C40(0.6) H40G(0.6)
 H40H(0.6) H40I(0.6) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C1T(0.5) H1TA(0.5)
 H1TB(0.5) H1TC(0.5) C1U(0.5) H1UA(0.5) H1UB(0.5) H1UC(0.5) C1V(0.55)
 H1VA(0.55) H1VB(0.55) H1VC(0.55) C1W(0.45) H1WA(0.45) H1WB(0.45) H1WC(0.45)
 C1X(0.45) H1XA(0.45) H1XB(0.45) H1XC(0.45) C1Y(0.4) H1YA(0.4) H1YB(0.4)
 H1YC(0.4) C1Z(0.4) C2A(0.6) H2AA(0.6) H2AB(0.6) H2AC(0.6) C2B(0.4) H2BA(0.4)
 H2BB(0.4) H2BC(0.4) C2C(0.5) N1(0.5)
 Fixed X: C65(0.31915) C59(0.272729) C1H(0.20788)
 Fixed Y: C65(0.35349) C59(0.387) C1H(0.374609)
 Fixed Z: C65(0.44321) C59(0.42715) C1H(0.771469)
5.a Riding coordinates:
 C31(H31D,H31E,H31F)
5.b Ternary CH refined with riding coordinates:
 C04X(H04Z)
5.c Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00S(H00C,H00D), C00V(H00E,H00F), C21(H21A,H21B), C4(H4A,
 H4B), C26(H26A,H26B), C01I(H01A,H01B), C01I(H01C,H01D), C01K(H01E,H01F),
 C01Q(H01I,H01J), C01Q(H01G,H01H), C10(H10C,H10D), C10(H10A,H10B), C020(H02A,
 H02B), C9(H9A,H9B), C027(H02E,H02F), C027(H02C,H02D), C029(H02I,H02J),
 C029(H02G,H02H), C02F(H02K,H02L), C031(H03A,H03B), C77(H77A,H77B), C04F(H04J,
 H04K), C04G(H04L,H04M), C04O(H04S,H04T), C04R(H04U,H04V), C04Y(H04X,H04Y),
 C41(H41A,H41B), C12(H12C,H12D), C78(H78A,H78B)
5.d Aromatic/amide H refined with riding coordinates:
 C010(H010), C012(H012), C013(H013), C014(H014), C015(H015), C23(H23),
 C24(H24), C27(H27), C28(H28), C01R(H01R), C8(H8), C59(H59), C01Z(H01Z),
 C67(H67), C58(H58), C71(H71), C026(H026), C02I(H02M), C57(H57), C70(H70),
 C02Q(H02Q), C12B(H12B), C68(H68), C60(H60), C02Z(H02Z), C13B(H13B), C03C(H03I),
  C03F(H03S), C03I(H03T), C03R(H1), C03S(H2), C03T(H3), C045(H045), C04H(H04N),
 C04L(H04R), C04S(H04W), C34(H34), C32(H32), C36(H36), C35(H35), C37(H37),
 C38(H38), C55(H55), C63(H63), C42(H42), C43(H43), C12A(H12A), C13A(H13A),
 C1B(H1B), C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C64(H64), C1I(H1I), C1J(H1J),
  C1L(H1L), C1M(H1M)
5.e Fitted hexagon refined as free rotating group:
 C44(C55,C63,C63B,C42,C43)
5.f Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C037(H03C,H03D,H03E), C73(H73A,H73B,H73C), C80(H80A,H80B,
 H80C), C03A(H03F,H03G,H03H), C03D(H03J,H03K,H03L), C03D(H03M,H03N,H03O),
 C03E(H03P,H03Q,H03R), C03J(H03U,H03V,H03W), C75(H75A,H75B,H75C), C03M(H03X,
 H03Y,H), C03O(H03Z,HA,HB), C03P(H03,HC,HD), C82(H82A,H82B,H82C), C74(H74A,H74B,
 H74C), C85(H85A,H85B,H85C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C048(H04A,H04B,H04C), C81(H81A,H81B,H81C), C04B(H04D,H04E,H04F), C04C(H04G,
 H04H,H04I), C84(H84A,H84B,H84C), C83(H83A,H83B,H83C), C79(H79A,H79B,H79C),
 C04K(H04O,H04P,H04Q), C5(H5A,H5B,H5C), C54(H54A,H54B,H54C), C40B(H40A,H40B,
 H40C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,
 H49B,H49C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C13(H13C,H13D,H13E),
 C1O(H1OA,H1OB,H1OC), C1P(H1PA,H1PB,H1PC), C1Q(H1QA,H1QB,H1QC), C40A(H40D,H40E,
 H40F), C40(H40G,H40H,H40I), C1S(H1SA,H1SB,H1SC), C1T(H1TA,H1TB,H1TC), C1U(H1UA,
 H1UB,H1UC), C1V(H1VA,H1VB,H1VC), C1W(H1WA,H1WB,H1WC), C1X(H1XA,H1XB,H1XC),
 C1Y(H1YA,H1YB,H1YC), C2A(H2AA,H2AB,H2AC), C2B(H2BA,H2BB,H2BC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.13183(7) 0.36317(9) 0.78685(8) 0.0246(4) Uani 1 1 d . . . . .
O002 O 0.38036(7) 0.18719(9) 0.44594(7) 0.0234(4) Uani 1 1 d . . . . .
O003 O 0.05222(7) 0.23470(9) 0.64679(8) 0.0262(4) Uani 1 1 d . . . . .
O004 O 0.06132(7) 0.38984(9) 0.66560(8) 0.0275(4) Uani 1 1 d . . . . .
O005 O 0.39525(7) 0.33165(9) 0.43296(8) 0.0263(4) Uani 1 1 d . . . . .
O006 O 0.46625(7) 0.19877(9) 0.57429(8) 0.0294(4) Uani 1 1 d . . . . .
O007 O 0.13125(7) 0.21317(10) 0.77363(8) 0.0282(4) Uani 1 1 d . . . . .
O0 O 0.4707(2) 0.3461(3) 0.5461(3) 0.0300(13) Uani 0.6 1 d . . P A 2
O009 O 0.34235(9) 0.10729(14) 0.50018(10) 0.0487(7) Uani 1 1 d . . . . .
O00A O 0.16324(10) 0.12515(15) 0.72018(12) 0.0570(7) Uani 1 1 d . . . . .
O00B O 0.26201(9) 0.13778(15) 0.44373(11) 0.0551(7) Uani 1 1 d . . . . .
O00D O 0.09624(13) 0.50208(15) 0.58952(11) 0.0625(8) Uani 1 1 d D . . . .
C1 C 0.40597(10) 0.15926(12) 0.41925(11) 0.0226(5) Uani 1 1 d . . . . .
O00G O 0.03667(14) 0.42584(15) 0.55852(11) 0.0704(10) Uani 1 1 d . . . . .
C00H C 0.50978(10) 0.17584(13) 0.57091(11) 0.0235(5) Uani 1 1 d . . . . .
C14 C 0.00499(10) 0.22134(13) 0.64602(10) 0.0223(5) Uani 1 1 d . . . . .
C00J C 0.50652(10) 0.12138(12) 0.53989(10) 0.0222(5) Uani 1 1 d . . . . .
C00K C 0.06469(10) 0.47041(13) 0.75604(11) 0.0255(5) Uani 1 1 d . . . . .
H00A H 0.093662 0.467133 0.746416 0.031 Uiso 1 1 calc R U . . .
H00B H 0.060296 0.516097 0.762473 0.031 Uiso 1 1 calc R U . . .
C15 C 0.05987(11) 0.15531(13) 0.77274(11) 0.0259(6) Uani 1 1 d . . . . .
C16 C 0.07764(10) 0.43301(13) 0.80760(11) 0.0230(5) Uani 1 1 d . . . . .
C00N C 0.01583(10) 0.44620(12) 0.70881(11) 0.0237(5) Uani 1 1 d . . . . .
C17 C 0.01595(11) 0.40597(13) 0.66788(11) 0.0245(5) Uani 1 1 d . . . . .
C18 C -0.00048(10) 0.16895(13) 0.67465(10) 0.0225(5) Uani 1 1 d . . . . .
C19 C 0.10930(10) 0.37953(13) 0.82011(10) 0.0227(5) Uani 1 1 d . . . . .
C20 C 0.10110(10) 0.19716(13) 0.79921(11) 0.0260(6) Uani 1 1 d . . . . .
C00S C 0.04537(11) 0.13201(13) 0.71547(11) 0.0255(5) Uani 1 1 d . . . . .
H00C H 0.074948 0.137598 0.707088 0.031 Uiso 1 1 calc R U . . .
H00D H 0.036924 0.085870 0.712834 0.031 Uiso 1 1 calc R U . . .
C00T C 0.11875(10) 0.34188(13) 0.86532(11) 0.0247(5) Uani 1 1 d . . . . .
C2 C 0.43995(10) 0.10888(13) 0.44424(11) 0.0241(5) Uani 1 1 d . . . . .
C00V C 0.45513(10) 0.09131(12) 0.50309(11) 0.0228(5) Uani 1 1 d . . . . .
H00E H 0.428478 0.106588 0.513503 0.027 Uiso 1 1 calc R U . . .
H00F H 0.457548 0.044219 0.507270 0.027 Uiso 1 1 calc R U . . .
C00W C -0.02957(11) 0.37813(13) 0.63019(11) 0.0269(6) Uani 1 1 d . . . . .
C00X C 0.39864(11) 0.18237(14) 0.36862(11) 0.0286(6) Uani 1 1 d . . . . .
C3 C 0.42126(11) 0.33934(13) 0.40178(11) 0.0256(6) Uani 1 1 d . . . . .
C00Z C -0.03683(11) 0.26067(13) 0.61577(10) 0.0245(5) Uani 1 1 d . . . . .
C010 C 0.05756(11) 0.45067(14) 0.84341(12) 0.0277(6) Uani 1 1 d . . . . .
H010 H 0.036144 0.487372 0.835416 0.033 Uiso 1 1 calc R U . . .
C011 C 0.40889(11) 0.29922(14) 0.35718(11) 0.0280(6) Uani 1 1 d . . . . .
C012 C 0.55179(11) 0.09599(13) 0.54258(12) 0.0282(6) Uani 1 1 d . . . . .
H012 H 0.549955 0.058197 0.522658 0.034 Uiso 1 1 calc R U . . .
C013 C -0.04977(11) 0.15223(14) 0.66682(12) 0.0275(6) Uani 1 1 d . . . . .
H013 H -0.053858 0.115602 0.684953 0.033 Uiso 1 1 calc R U . . .
C014 C -0.03121(11) 0.46213(14) 0.70767(12) 0.0290(6) Uani 1 1 d . . . . .
H014 H -0.031582 0.489756 0.734866 0.035 Uiso 1 1 calc R U . . .
C015 C 0.03065(12) 0.13755(14) 0.79923(12) 0.0300(6) Uani 1 1 d . . . . .
H015 H 0.002856 0.108769 0.781558 0.036 Uiso 1 1 calc R U . . .
C016 C 0.11017(11) 0.22433(13) 0.84910(11) 0.0272(6) Uani 1 1 d . . . . .
C21 C -0.03025(11) 0.32433(13) 0.59256(11) 0.0278(6) Uani 1 1 d . . . . .
H21A H 0.002291 0.324244 0.589161 0.033 Uiso 1 1 calc R U . . .
H21B H -0.058939 0.330846 0.556128 0.033 Uiso 1 1 calc R U . . .
C22 C 0.06787(11) 0.41643(15) 0.89004(12) 0.0298(6) Uani 1 1 d . . . . .
C23 C -0.08540(11) 0.24179(14) 0.60953(12) 0.0292(6) Uani 1 1 d . . . . .
H23 H -0.114279 0.267440 0.587988 0.035 Uiso 1 1 calc R U . . .
C65 C 0.319150 0.353490 0.443210 0.0308(4) Uani 0.35 1 d D . P B 2
C24 C 0.09795(11) 0.36145(14) 0.89989(11) 0.0286(6) Uani 1 1 d . . . . .
H24 H 0.104476 0.336549 0.931102 0.034 Uiso 1 1 calc R U . . .
Cl Cl 0.23661(19) 0.4927(3) 0.53142(17) 0.1474(10) Uani 0.55 1 d . . P C 1
C4 C 0.37039(11) 0.24471(14) 0.34480(11) 0.0291(6) Uani 1 1 d . . . . .
H4A H 0.346367 0.254451 0.360450 0.035 Uiso 1 1 calc R U . . .
H4B H 0.350142 0.240182 0.305143 0.035 Uiso 1 1 calc R U . . .
C25 C -0.09306(11) 0.18686(14) 0.63367(12) 0.0300(6) Uani 1 1 d . . . . .
C26 C 0.14791(10) 0.27912(13) 0.87472(11) 0.0277(6) Uani 1 1 d . . . . .
H26A H 0.167831 0.271470 0.914059 0.033 Uiso 1 1 calc R U . . .
H26B H 0.172281 0.281360 0.858570 0.033 Uiso 1 1 calc R U . . .
C27 C -0.07547(11) 0.39681(14) 0.63034(12) 0.0298(6) Uani 1 1 d . . . . .
H27 H -0.106694 0.379918 0.603379 0.036 Uiso 1 1 calc R U . . .
C66 C 0.20523(19) 0.3689(3) 0.7691(2) 0.0294(4) Uani 0.55 1 d D . P D 1
C01I C 0.18014(10) 0.39421(15) 0.80322(12) 0.0285(6) Uani 1 1 d . . . . .
H01A H 0.202456 0.385609 0.841977 0.034 Uiso 0.55 1 calc R U P D 1
H01B H 0.175090 0.441016 0.798259 0.034 Uiso 0.55 1 calc R U P D 1
H01C H 0.202028 0.384745 0.841917 0.034 Uiso 0.45 1 calc R U P D 2
H01D H 0.174517 0.441024 0.799642 0.034 Uiso 0.45 1 calc R U P D 2
C5B C 0.5210(5) 0.3578(9) 0.5492(7) 0.0317(6) Uani 0.4 1 d D . P A 2
C01K C 0.32684(10) 0.17418(14) 0.42307(11) 0.0277(6) Uani 1 1 d . . . . .
H01E H 0.316404 0.150766 0.388575 0.033 Uiso 1 1 calc R U . . .
H01F H 0.307662 0.215055 0.415000 0.033 Uiso 1 1 calc R U . . .
C28 C 0.08036(12) 0.20396(14) 0.87404(12) 0.0319(6) Uani 1 1 d . . . . .
H28 H 0.087531 0.220666 0.908724 0.038 Uiso 1 1 calc R U . . .
C01M C 0.31313(11) 0.13485(15) 0.46087(13) 0.0332(6) Uani 1 1 d . . . . .
C6 C 0.55678(11) 0.20704(14) 0.59922(12) 0.0308(6) Uani 1 1 d . . . . .
C7 C 0.45995(12) 0.38506(13) 0.41621(13) 0.0312(6) Uani 1 1 d . . . . .
C29 C -0.07773(11) 0.43907(14) 0.66815(13) 0.0330(6) Uani 1 1 d D . . . .
C01Q C 0.35173(12) 0.37227(14) 0.41688(14) 0.0326(6) Uani 1 1 d . . . . .
H01I H 0.331307 0.370093 0.377095 0.039 Uiso 0.35 1 calc R U P B 2
H01J H 0.363300 0.417014 0.426633 0.039 Uiso 0.35 1 calc R U P B 2
H01G H 0.329409 0.367533 0.377607 0.039 Uiso 0.65 1 calc R U P B 1
H01H H 0.362830 0.417473 0.424227 0.039 Uiso 0.65 1 calc R U P B 1
C01R C 0.46131(12) 0.07722(15) 0.41499(12) 0.0329(6) Uani 1 1 d . . . . .
H01R H 0.483807 0.042336 0.431505 0.039 Uiso 1 1 calc R U . . .
C8 C 0.60083(11) 0.17984(15) 0.60009(14) 0.0352(7) Uani 1 1 d . . . . .
H8 H 0.632856 0.200662 0.619842 0.042 Uiso 1 1 calc R U . . .
C30 C 0.04027(13) 0.15999(14) 0.85036(12) 0.0332(6) Uani 1 1 d . . . . .
C01U C 0.59968(11) 0.12337(14) 0.57313(14) 0.0338(7) Uani 1 1 d . . . . .
C9B C 0.5213(6) 0.3967(7) 0.5081(5) 0.0317(6) Uani 0.4 1 d D . P A 2
C59 C 0.272729 0.387000 0.427150 0.0308(4) Uani 0.35 1 d D . P B 2
H59 H 0.263871 0.419453 0.400384 0.037 Uiso 0.35 1 calc R U P B 2
C10 C 0.47617(12) 0.42528(14) 0.46702(14) 0.0357(7) Uani 1 1 d . . . . .
H10C H 0.483474 0.469685 0.460028 0.043 Uiso 0.4 1 calc R U P A 2
H10D H 0.448425 0.426316 0.478633 0.043 Uiso 0.4 1 calc R U P A 2
H10A H 0.447125 0.427994 0.476568 0.043 Uiso 0.6 1 calc R U P A 1
H10B H 0.483931 0.469188 0.459358 0.043 Uiso 0.6 1 calc R U P A 1
C01Z C 0.43493(13) 0.30799(18) 0.32562(13) 0.0396(7) Uani 1 1 d . . . . .
H01Z H 0.426183 0.281840 0.294586 0.048 Uiso 1 1 calc R U . . .
C020 C 0.08763(12) 0.44065(15) 0.65451(12) 0.0333(6) Uani 1 1 d . . . . .
H02A H 0.124763 0.430509 0.670897 0.040 Uiso 1 1 calc R U . . .
H02B H 0.083287 0.480099 0.671926 0.040 Uiso 1 1 calc R U . . .
C021 C -0.14741(11) 0.16576(15) 0.62363(14) 0.0394(7) Uani 1 1 d D . . . .
C67 C 0.1821(3) 0.3209(4) 0.7305(4) 0.0294(4) Uani 0.55 1 d D . P D 1
H67 H 0.148851 0.305659 0.723093 0.035 Uiso 0.55 1 calc R U P D 1
C58 C 0.3333(4) 0.3127(7) 0.4877(5) 0.0308(4) Uani 0.35 1 d D . P B 2
H58 H 0.366712 0.294381 0.503347 0.037 Uiso 0.35 1 calc R U P B 2
C71 C 0.2527(3) 0.3925(4) 0.7768(3) 0.0294(4) Uani 0.55 1 d D . P D 1
H71 H 0.267724 0.426767 0.801484 0.035 Uiso 0.55 1 calc R U P D 1
C9 C 0.5574(3) 0.2706(4) 0.6288(4) 0.0317(6) Uani 0.6 1 d . . P A 1
H9A H 0.525232 0.275233 0.632726 0.038 Uiso 0.6 1 calc R U P A 1
H9B H 0.586789 0.271314 0.665259 0.038 Uiso 0.6 1 calc R U P A 1
C026 C 0.42141(13) 0.14870(16) 0.34116(12) 0.0370(7) Uani 1 1 d . . . . .
H026 H 0.416366 0.163440 0.306544 0.044 Uiso 1 1 calc R U . . .
C027 C 0.06118(13) 0.19195(16) 0.61102(14) 0.0381(7) Uani 1 1 d . . . . .
H02E H 0.028696 0.187721 0.577473 0.046 Uiso 0.35 1 calc R U P E 2
H02F H 0.069421 0.149251 0.628313 0.046 Uiso 0.35 1 calc R U P E 2
H02C H 0.028552 0.182693 0.578742 0.046 Uiso 0.65 1 calc R U P F 1
H02D H 0.075775 0.151103 0.629676 0.046 Uiso 0.65 1 calc R U P F 1
C11B C 0.5655(4) 0.3240(5) 0.5830(5) 0.0317(6) Uani 0.4 1 d D . P A 2
C029 C 0.45640(13) 0.16228(17) 0.61241(14) 0.0399(7) Uani 1 1 d . . . . .
H02I H 0.489248 0.157761 0.645492 0.048 Uiso 0.45 1 calc R U P G 2
H02J H 0.445855 0.118851 0.597192 0.048 Uiso 0.45 1 calc R U P G 2
H02G H 0.488456 0.155108 0.645896 0.048 Uiso 0.55 1 calc R U P H 1
H02H H 0.441140 0.120309 0.596979 0.048 Uiso 0.55 1 calc R U P H 1
C02A C 0.04867(14) 0.43809(18) 0.93149(14) 0.0434(8) Uani 1 1 d . . . . .
Cl2 Cl 0.3370(2) 0.4710(3) 0.6128(2) 0.1474(10) Uani 0.55 1 d . . P C 1
C02D C 0.45129(14) 0.09422(17) 0.36262(13) 0.0403(7) Uani 1 1 d D . . . .
C02F C 0.18248(11) 0.19051(17) 0.79900(14) 0.0390(7) Uani 1 1 d . . . . .
H02K H 0.188504 0.168147 0.832956 0.047 Uiso 1 1 calc R U . . .
H02L H 0.206416 0.227239 0.808393 0.047 Uiso 1 1 calc R U . . .
C02G C 0.00944(15) 0.13657(17) 0.88002(13) 0.0424(8) Uani 1 1 d . . . . .
C31 C -0.02011(14) 0.29930(17) 0.76065(15) 0.0443(8) Uani 1 1 d D . . . .
H31A H -0.016501 0.254651 0.752049 0.066 Uiso 0.5 1 calc R U P I 1
H31B H 0.013675 0.316434 0.785173 0.066 Uiso 0.5 1 calc R U P I 1
H31C H -0.034595 0.324557 0.727241 0.066 Uiso 0.5 1 calc R U P I 1
H31D H -0.003750 0.335112 0.751308 0.066 Uiso 0.5 1 d R U P J 2
H31E H -0.043310 0.276932 0.727548 0.066 Uiso 0.5 1 d R U P J 2
H31F H 0.006330 0.269592 0.784488 0.066 Uiso 0.5 1 d R U P J 2
C02I C 0.48531(13) 0.39142(16) 0.38385(15) 0.0405(7) Uani 1 1 d . . . . .
H02M H 0.511735 0.422539 0.393382 0.049 Uiso 1 1 calc R U . . .
C72 C 0.4166(4) 0.1866(4) 0.6293(4) 0.0345(5) Uani 0.45 1 d . . P D 2
C57 C 0.2989(4) 0.2981(5) 0.5099(4) 0.0308(4) Uani 0.35 1 d . . P B 2
H57 H 0.308410 0.267841 0.538473 0.037 Uiso 0.35 1 calc R U P B 2
C56 C 0.2632(2) 0.3094(2) 0.4989(2) 0.0308(4) Uani 0.65 1 d . . P B 1
C02M C 0.06929(16) 0.45326(17) 0.59496(14) 0.0459(9) Uani 1 1 d . . . . .
C70 C 0.2788(2) 0.3673(3) 0.7493(2) 0.0294(4) Uani 0.55 1 d . . P D 1
H70 H 0.311444 0.383929 0.755552 0.035 Uiso 0.55 1 calc R U P D 1
C76 C -0.1310(4) 0.4561(5) 0.6639(5) 0.0500(7) Uani 0.5 1 d D . P K 2
C02P C 0.47354(14) 0.35404(19) 0.33812(14) 0.0443(8) Uani 1 1 d . . . . .
C02Q C 0.3781(3) 0.1729(3) 0.6268(3) 0.0345(5) Uani 0.55 1 d . . P D 1
H02Q H 0.370061 0.129901 0.614941 0.041 Uiso 0.55 1 calc R U P D 1
C69 C 0.2568(2) 0.3174(3) 0.7123(2) 0.0294(4) Uani 0.55 1 d . . P D 1
C02S C 0.19313(13) 0.14556(19) 0.76269(17) 0.0495(9) Uani 1 1 d . . . . .
C02T C 0.64852(12) 0.09207(16) 0.57497(16) 0.0492(9) Uani 1 1 d D . . . .
C12B C 0.5677(4) 0.4066(5) 0.5062(4) 0.0317(6) Uani 0.4 1 d . . P A 2
H12B H 0.568734 0.435258 0.479977 0.038 Uiso 0.4 1 calc R U P A 2
C68 C 0.2085(2) 0.2956(3) 0.7030(3) 0.0294(4) Uani 0.55 1 d . . P D 1
H68 H 0.192860 0.262538 0.677210 0.035 Uiso 0.55 1 calc R U P D 1
O O 0.24233(18) 0.1224(3) 0.7941(2) 0.0526(12) Uani 0.6 1 d . . P L 1
C60 C 0.2432(2) 0.3540(2) 0.4566(2) 0.0308(4) Uani 0.65 1 d . . P B 1
H60 H 0.209319 0.369801 0.445135 0.037 Uiso 0.65 1 calc R U P B 1
C02Z C 0.1335(2) 0.1880(3) 0.5858(2) 0.0350(7) Uani 0.65 1 d . . P B 1
H02Z H 0.136897 0.144061 0.595671 0.042 Uiso 0.65 1 calc R U P B 1
C031 C 0.24118(14) 0.1049(2) 0.47754(18) 0.0589(11) Uani 1 1 d . . . . .
H03A H 0.268193 0.100665 0.515211 0.071 Uiso 1 1 calc R U . . .
H03B H 0.212316 0.129760 0.477923 0.071 Uiso 1 1 calc R U . . .
C13B C 0.6104(3) 0.3332(4) 0.5789(4) 0.0317(6) Uani 0.4 1 d . . P A 2
H13B H 0.640101 0.309814 0.601964 0.038 Uiso 0.4 1 calc R U P A 2
C033 C 0.49998(16) 0.3643(2) 0.30114(16) 0.0683(13) Uani 1 1 d D . . . .
C86 C 0.4690(3) 0.0493(3) 0.3296(3) 0.0647(10) Uani 0.6 1 d D . P M 2
C037 C -0.04682(18) 0.1244(3) 0.83994(19) 0.0660(12) Uani 1 1 d . . . . .
H03C H -0.066042 0.111017 0.859811 0.099 Uiso 1 1 calc R U . . .
H03D H -0.048476 0.090685 0.814531 0.099 Uiso 1 1 calc R U . . .
H03E H -0.061855 0.163818 0.819901 0.099 Uiso 1 1 calc R U . . .
C73 C -0.1557(3) 0.3930(4) 0.6708(4) 0.0500(7) Uani 0.5 1 d D . P K 2
H73A H -0.134431 0.374881 0.706685 0.075 Uiso 0.5 1 calc R U P K 2
H73B H -0.157949 0.362353 0.642911 0.075 Uiso 0.5 1 calc R U P K 2
H73C H -0.190161 0.401859 0.667235 0.075 Uiso 0.5 1 calc R U P K 2
C80 C 0.4586(3) 0.3987(6) 0.2507(4) 0.0625(10) Uani 0.5 1 d D . P N 1
H80A H 0.428813 0.370469 0.232710 0.094 Uiso 0.5 1 calc R U P N 1
H80B H 0.472952 0.409140 0.225493 0.094 Uiso 0.5 1 calc R U P N 1
H80C H 0.447825 0.438102 0.262007 0.094 Uiso 0.5 1 calc R U P N 1
C03A C 0.09625(19) 0.4585(2) 0.98360(16) 0.0617(11) Uani 1 1 d . . . . .
H03F H 0.121240 0.423440 0.995781 0.093 Uiso 1 1 calc R U . . .
H03G H 0.085694 0.468584 1.011944 0.093 Uiso 1 1 calc R U . . .
H03H H 0.111925 0.496344 0.976063 0.093 Uiso 1 1 calc R U . . .
C0 C 0.6136(3) 0.3756(4) 0.5422(4) 0.0317(6) Uani 0.4 1 d . . P A 2
C03C C 0.1641(2) 0.2127(3) 0.5632(3) 0.0365(13) Uani 0.65 1 d . . P B 1
H03I H 0.187481 0.185546 0.557382 0.044 Uiso 0.65 1 calc R U P B 1
C03D C 0.70357(17) 0.3372(2) 0.5737(3) 0.0797(16) Uani 1 1 d D . . . .
H03J H 0.734362 0.348526 0.569525 0.120 Uiso 0.6 1 calc R U P O 1
H03K H 0.682960 0.306550 0.545545 0.120 Uiso 0.6 1 calc R U P O 1
H03L H 0.713710 0.317929 0.609423 0.120 Uiso 0.6 1 calc R U P O 1
H03M H 0.692396 0.294075 0.559418 0.120 Uiso 0.4 1 calc R U P P 2
H03N H 0.706560 0.340018 0.610506 0.120 Uiso 0.4 1 calc R U P P 2
H03O H 0.736999 0.346199 0.574467 0.120 Uiso 0.4 1 calc R U P P 2
C03E C 0.0098(2) 0.1848(2) 0.9215(2) 0.0722(15) Uani 1 1 d . . . . .
H03P H -0.003125 0.226002 0.903733 0.108 Uiso 1 1 calc R U . . .
H03Q H 0.044986 0.190082 0.949913 0.108 Uiso 1 1 calc R U . . .
H03R H -0.012197 0.169359 0.937616 0.108 Uiso 1 1 calc R U . . .
C03F C 0.3483(2) 0.2051(3) 0.6471(2) 0.0345(5) Uani 0.55 1 d . . P D 1
H03S H 0.321162 0.183435 0.650557 0.041 Uiso 0.55 1 calc R U P D 1
C03H C 0.1605(2) 0.2776(3) 0.5488(2) 0.0331(10) Uani 0.65 1 d . . P B 1
C03I C 0.2343(2) 0.2831(3) 0.5263(2) 0.0318(11) Uani 0.65 1 d . . P B 1
H03T H 0.247745 0.246053 0.547911 0.038 Uiso 0.65 1 calc R U P B 1
C03J C 0.0234(2) 0.3825(3) 0.9462(2) 0.0746(14) Uani 1 1 d . . . . .
H03U H -0.005515 0.366541 0.913411 0.112 Uiso 1 1 calc R U . . .
H03V H 0.010967 0.397030 0.972039 0.112 Uiso 1 1 calc R U . . .
H03W H 0.048557 0.348134 0.962452 0.112 Uiso 1 1 calc R U . . .
Cl1 Cl 0.24158(19) 0.4443(3) 0.62614(17) 0.1474(10) Uani 0.55 1 d . . P C 1
C75 C -0.1288(3) 0.5028(4) 0.7069(4) 0.0500(7) Uani 0.5 1 d D . P K 2
H75A H -0.163696 0.515835 0.699409 0.075 Uiso 0.5 1 calc R U P K 2
H75B H -0.108900 0.540579 0.706527 0.075 Uiso 0.5 1 calc R U P K 2
H75C H -0.112267 0.482303 0.742480 0.075 Uiso 0.5 1 calc R U P K 2
C03M C 0.0331(2) 0.0743(2) 0.9082(2) 0.0760(14) Uani 1 1 d . . . . .
H03X H 0.012477 0.056587 0.925070 0.114 Uiso 1 1 calc R U . . .
H03Y H 0.068159 0.082267 0.936028 0.114 Uiso 1 1 calc R U . . .
H H 0.034056 0.043774 0.881632 0.114 Uiso 1 1 calc R U . . .
C89 C -0.0488(4) 0.3231(6) 0.7878(4) 0.060(3) Uiso 0.5 1 d D . P Q 2
C03O C 0.2231(2) 0.0408(2) 0.4536(2) 0.0725(13) Uani 1 1 d . . . . .
H03Z H 0.196249 0.045565 0.416399 0.109 Uiso 1 1 calc R U . . .
HA H 0.209297 0.017658 0.475138 0.109 Uiso 1 1 calc R U . . .
HB H 0.251992 0.016674 0.453277 0.109 Uiso 1 1 calc R U . . .
C03P C 0.0113(2) 0.4931(3) 0.9104(2) 0.0811(17) Uani 1 1 d . . . . .
H03 H 0.025956 0.526740 0.896696 0.122 Uiso 1 1 calc R U . . .
HC H 0.004575 0.510330 0.939730 0.122 Uiso 1 1 calc R U . . .
HD H -0.020973 0.477988 0.881041 0.122 Uiso 1 1 calc R U . . .
C82 C 0.6536(6) 0.0230(4) 0.5950(7) 0.0762(15) Uani 0.45 1 d D . P R 2
H82A H 0.688716 0.007916 0.605532 0.114 Uiso 0.45 1 calc R U P R 2
H82B H 0.629321 -0.004155 0.566019 0.114 Uiso 0.45 1 calc R U P R 2
H82C H 0.646123 0.021095 0.626329 0.114 Uiso 0.45 1 calc R U P R 2
C03R C 0.1261(2) 0.3154(3) 0.5591(2) 0.0418(12) Uani 0.65 1 d . . P B 1
H1 H 0.123157 0.359559 0.550151 0.050 Uiso 0.65 1 calc R U P B 1
C03S C 0.1905(2) 0.3070(3) 0.5235(2) 0.0375(11) Uani 0.65 1 d . . P B 1
H2 H 0.177867 0.345527 0.503873 0.045 Uiso 0.65 1 calc R U P B 1
C03T C 0.2844(3) 0.2862(4) 0.6849(3) 0.0317(12) Uani 0.55 1 d . . P D 1
H3 H 0.268819 0.248907 0.664491 0.038 Uiso 0.55 1 calc R U P D 1
C77 C 0.0883(5) 0.5166(6) 0.5347(3) 0.092(2) Uani 0.6 1 d D . P S 1
H77A H 0.051523 0.524643 0.510973 0.110 Uiso 0.6 1 calc R U P S 1
H77B H 0.099958 0.480526 0.519652 0.110 Uiso 0.6 1 calc R U P S 1
C03X C 0.3586(3) 0.2696(3) 0.6624(2) 0.0345(5) Uani 0.55 1 d . . P D 1
O03Y O 0.3932(2) 0.4112(3) 0.6016(2) 0.0694(11) Uani 0.6 1 d . . P A 2
O03Z O 0.4163(2) 0.4566(2) 0.5426(2) 0.0683(14) Uani 0.6 1 d . . P A 2
C74 C -0.1645(3) 0.4846(4) 0.6075(3) 0.0500(7) Uani 0.5 1 d D . P K 2
H74A H -0.172138 0.451365 0.579935 0.075 Uiso 0.5 1 calc R U P K 2
H74B H -0.145963 0.519759 0.600449 0.075 Uiso 0.5 1 calc R U P K 2
H74C H -0.196630 0.500757 0.606371 0.075 Uiso 0.5 1 calc R U P K 2
C041 C 0.6713(2) 0.3984(3) 0.5685(3) 0.0523(16) Uani 0.6 1 d D . P A 1
C85 C 0.5282(3) 0.0444(4) 0.3606(3) 0.0647(10) Uani 0.6 1 d D . P M 2
H85A H 0.537716 0.022914 0.395297 0.097 Uiso 0.6 1 calc R U P M 2
H85B H 0.543116 0.087433 0.366978 0.097 Uiso 0.6 1 calc R U P M 2
H85C H 0.541176 0.019766 0.338978 0.097 Uiso 0.6 1 calc R U P M 2
C87 C 0.4392(4) 0.0531(6) 0.2723(4) 0.0647(10) Uani 0.4 1 d D . P M 1
H87A H 0.456176 0.032787 0.252452 0.097 Uiso 0.4 1 calc R U P M 1
H87B H 0.424336 0.094022 0.255202 0.097 Uiso 0.4 1 calc R U P M 1
H87C H 0.411915 0.025032 0.271676 0.097 Uiso 0.4 1 calc R U P M 1
C045 C 0.3288(2) 0.3043(3) 0.6855(2) 0.0347(12) Uani 0.55 1 d . . P D 1
H045 H 0.342626 0.343865 0.702702 0.042 Uiso 0.55 1 calc R U P D 1
C88 C 0.4438(3) -0.0164(3) 0.3217(3) 0.0647(10) Uani 0.6 1 d D . P M 2
H88A H 0.455275 -0.043347 0.300076 0.097 Uiso 0.6 1 calc R U P M 2
H88B H 0.406348 -0.011656 0.302904 0.097 Uiso 0.6 1 calc R U P M 2
H88C H 0.453494 -0.036446 0.357058 0.097 Uiso 0.6 1 calc R U P M 2
C048 C -0.1475(2) 0.1035(3) 0.6522(3) 0.0698(10) Uani 0.7 1 d D . P T 1
H04A H -0.130657 0.069951 0.640986 0.105 Uiso 0.7 1 calc R U P T 1
H04B H -0.183054 0.090809 0.642463 0.105 Uiso 0.7 1 calc R U P T 1
H04C H -0.129027 0.109569 0.691414 0.105 Uiso 0.7 1 calc R U P T 1
N0 N -0.0808(5) 0.3052(7) 0.8090(5) 0.101(3) Uiso 0.5 1 d . . P Q 1
C81 C 0.5000(4) 0.2965(4) 0.2728(4) 0.0625(10) Uani 0.5 1 d D . P N 2
H81A H 0.517924 0.264412 0.300809 0.094 Uiso 0.5 1 calc R U P N 2
H81B H 0.517585 0.301358 0.249790 0.094 Uiso 0.5 1 calc R U P N 2
H81C H 0.464524 0.282683 0.250708 0.094 Uiso 0.5 1 calc R U P N 2
C04B C 0.6973(2) 0.4402(3) 0.6191(3) 0.061(2) Uani 0.6 1 d D . P A 1
H04D H 0.697836 0.417259 0.650355 0.091 Uiso 0.6 1 calc R U P A 1
H04E H 0.678020 0.480146 0.613798 0.091 Uiso 0.6 1 calc R U P A 1
H04F H 0.732518 0.449771 0.625412 0.091 Uiso 0.6 1 calc R U P A 1
C04C C -0.1739(2) 0.2177(3) 0.6387(3) 0.0698(10) Uani 0.7 1 d D . P T 1
H04G H -0.152756 0.230535 0.676313 0.105 Uiso 0.7 1 calc R U P T 1
H04H H -0.207234 0.202127 0.634821 0.105 Uiso 0.7 1 calc R U P T 1
H04I H -0.179272 0.254590 0.614836 0.105 Uiso 0.7 1 calc R U P T 1
C84 C 0.6920(3) 0.1375(4) 0.5863(5) 0.0762(15) Uani 0.55 1 d D . P R 1
H84A H 0.700539 0.159903 0.620433 0.114 Uiso 0.55 1 calc R U P R 1
H84B H 0.681824 0.168788 0.556801 0.114 Uiso 0.55 1 calc R U P R 1
H84C H 0.722075 0.113666 0.588904 0.114 Uiso 0.55 1 calc R U P R 1
C04F C 0.2545(4) 0.1103(6) 0.7319(4) 0.0605(12) Uani 0.4 1 d D . P L 2
H04J H 0.236169 0.127425 0.694701 0.073 Uiso 0.4 1 calc R U P L 2
H04K H 0.244170 0.065154 0.731921 0.073 Uiso 0.4 1 calc R U P L 2
C04G C 0.2607(3) 0.0770(4) 0.7667(3) 0.0605(12) Uani 0.6 1 d D . P L 1
H04L H 0.232197 0.049437 0.742120 0.073 Uiso 0.6 1 calc R U P L 1
H04M H 0.287725 0.049322 0.793507 0.073 Uiso 0.6 1 calc R U P L 1
C04H C 0.3968(2) 0.3021(3) 0.6547(2) 0.0345(5) Uani 0.55 1 d . . P D 1
H04N H 0.402572 0.346365 0.663035 0.041 Uiso 0.55 1 calc R U P D 1
C83 C 0.6366(3) 0.0665(5) 0.5168(3) 0.0762(15) Uani 0.55 1 d D . P R 1
H83A H 0.668595 0.064004 0.513065 0.114 Uiso 0.55 1 calc R U P R 1
H83B H 0.612702 0.095693 0.489422 0.114 Uiso 0.55 1 calc R U P R 1
H83C H 0.621132 0.023848 0.511755 0.114 Uiso 0.55 1 calc R U P R 1
C79 C 0.5552(3) 0.3816(5) 0.3312(3) 0.0625(10) Uani 0.5 1 d D . P N 2
H79A H 0.558335 0.424581 0.346467 0.094 Uiso 0.5 1 calc R U P N 2
H79B H 0.571143 0.380840 0.306342 0.094 Uiso 0.5 1 calc R U P N 2
H79C H 0.572629 0.350748 0.360416 0.094 Uiso 0.5 1 calc R U P N 2
C04K C -0.1773(2) 0.1486(3) 0.5635(3) 0.0698(10) Uani 0.7 1 d D . P T 1
H04O H -0.177705 0.185513 0.541393 0.105 Uiso 0.7 1 calc R U P T 1
H04P H -0.212559 0.136928 0.555629 0.105 Uiso 0.7 1 calc R U P T 1
H04Q H -0.160559 0.112390 0.555135 0.105 Uiso 0.7 1 calc R U P T 1
C04L C 0.4265(3) 0.2437(4) 0.6595(3) 0.0345(5) Uani 0.45 1 d . . P D 2
H04R H 0.458526 0.264770 0.670292 0.041 Uiso 0.45 1 calc R U P D 2
O04M O 0.5216(3) 0.3874(4) 0.6627(3) 0.071(2) Uiso 0.4 1 d D . P A 1
C04N C 0.4216(3) 0.4147(3) 0.5749(3) 0.0510(15) Uani 0.6 1 d . . P A 2
C04O C 0.4578(3) 0.3599(4) 0.5892(3) 0.0540(16) Uani 0.6 1 d . . P A 2
H04S H 0.489419 0.370199 0.622313 0.065 Uiso 0.6 1 calc R U P A 2
H04T H 0.441872 0.321707 0.596770 0.065 Uiso 0.6 1 calc R U P A 2
C5 C 0.6696(3) 0.4385(5) 0.5210(4) 0.080(2) Uani 0.6 1 d D . P A 1
H5A H 0.704628 0.450462 0.527948 0.120 Uiso 0.6 1 calc R U P A 1
H5B H 0.649291 0.477231 0.517198 0.120 Uiso 0.6 1 calc R U P A 1
H5C H 0.653840 0.413361 0.487594 0.120 Uiso 0.6 1 calc R U P A 1
C04R C 0.4583(3) 0.4047(4) 0.5729(3) 0.0389(18) Uiso 0.4 1 d D . P A 1
H04U H 0.420907 0.400189 0.561255 0.047 Uiso 0.4 1 calc R U P A 1
H04V H 0.463093 0.440185 0.551785 0.047 Uiso 0.4 1 calc R U P A 1
C04S C 0.2154(3) 0.2611(4) 0.5423(3) 0.0274(16) Uani 0.35 1 d . . P B 2
H04W H 0.244180 0.233355 0.553236 0.033 Uiso 0.35 1 calc R U P B 2
C54 C 0.1197(5) 0.5757(5) 0.5389(4) 0.092(2) Uani 0.6 1 d D . P S 1
H54A H 0.107384 0.595686 0.503212 0.138 Uiso 0.6 1 calc R U P S 1
H54B H 0.155877 0.563830 0.552082 0.138 Uiso 0.6 1 calc R U P S 1
H54C H 0.116137 0.605939 0.564247 0.138 Uiso 0.6 1 calc R U P S 1
C04X C 0.2741(5) 0.4490(5) 0.5878(4) 0.083(3) Uani 0.55 1 d . . P C 1
H04Z H 0.273094 0.404475 0.574060 0.100 Uiso 0.55 1 calc R U P C 1
C04Y C 0.5575(6) 0.3951(7) 0.7210(4) 0.097(5) Uiso 0.4 1 d D . P A 1
H04X H 0.539522 0.421084 0.737429 0.116 Uiso 0.4 1 calc R U P A 1
H04Y H 0.586931 0.420787 0.723169 0.116 Uiso 0.4 1 calc R U P A 1
C33 C 0.3426(3) 0.2362(4) 0.6593(3) 0.0345(5) Uani 0.45 1 d . . P D 2
C34 C 0.3026(3) 0.2592(4) 0.6743(3) 0.0331(14) Uani 0.45 1 d . . P D 2
H34 H 0.272409 0.233991 0.663023 0.040 Uiso 0.45 1 calc R U P D 2
C32 C 0.3345(3) 0.1783(4) 0.6310(3) 0.0345(5) Uani 0.45 1 d . . P D 2
H32 H 0.303730 0.154983 0.621933 0.041 Uiso 0.45 1 calc R U P D 2
C36 C 0.3902(3) 0.2695(4) 0.6735(3) 0.0345(5) Uani 0.45 1 d . . P D 2
H36 H 0.396653 0.309011 0.692425 0.041 Uiso 0.45 1 calc R U P D 2
C35 C 0.3050(4) 0.3123(4) 0.7021(4) 0.0340(16) Uani 0.45 1 d . . P D 2
H35 H 0.333684 0.339161 0.709568 0.041 Uiso 0.45 1 calc R U P D 2
C37 C 0.4266(2) 0.2688(3) 0.6345(2) 0.0345(5) Uani 0.55 1 d . . P D 1
H37 H 0.451928 0.290856 0.627944 0.041 Uiso 0.55 1 calc R U P D 1
C38 C 0.2144(4) 0.3097(6) 0.5114(4) 0.0300(19) Uani 0.35 1 d . . P B 2
H38 H 0.185567 0.337284 0.501040 0.036 Uiso 0.35 1 calc R U P B 2
C41 C 0.3501(3) 0.4585(5) 0.5873(3) 0.0694(11) Uani 0.6 1 d D . P A 2
H41A H 0.321479 0.446233 0.552167 0.083 Uiso 0.6 1 calc R U P A 2
H41B H 0.362275 0.501346 0.582868 0.083 Uiso 0.6 1 calc R U P A 2
C39 C 0.4830(3) 0.4223(4) 0.6304(3) 0.050(2) Uiso 0.4 1 d D . P A 1
O40 O 0.4640(5) 0.4656(6) 0.6450(5) 0.106(3) Uiso 0.4 1 d D . P A 1
O1 O 0.2429(2) 0.1481(4) 0.7695(3) 0.0455(16) Uani 0.4 1 d D . P L 2
C40B C 0.2823(3) 0.1153(4) 0.7350(3) 0.0605(12) Uani 0.6 1 d D . P L 1
H40A H 0.254027 0.134651 0.703475 0.091 Uiso 0.6 1 calc R U P L 1
H40B H 0.302052 0.087041 0.722841 0.091 Uiso 0.6 1 calc R U P L 1
H40C H 0.304745 0.149043 0.758064 0.091 Uiso 0.6 1 calc R U P L 1
C44 C 0.1771(2) 0.2447(4) 0.5621(3) 0.0219(17) Uani 0.35 1 d G . P B 2
C55 C 0.1399(3) 0.2885(3) 0.5590(3) 0.0418(12) Uani 0.35 1 d G . P B 2
H55 H 0.139781 0.330373 0.545491 0.050 Uiso 0.35 1 calc R U P B 2
C63 C 0.1028(3) 0.2711(4) 0.5755(4) 0.0350(7) Uani 0.35 1 d G . P B 2
H63 H 0.077404 0.301066 0.573349 0.042 Uiso 0.35 1 calc R U P B 2
C63B C 0.1030(3) 0.2099(4) 0.5952(4) 0.0350(7) Uani 0.35 1 d G . P B 2
C42 C 0.1402(3) 0.1660(3) 0.5984(3) 0.0350(7) Uani 0.35 1 d G . P B 2
H42 H 0.140352 0.124158 0.611859 0.042 Uiso 0.35 1 calc R U P B 2
C43 C 0.1773(2) 0.1834(3) 0.5818(3) 0.0275(19) Uani 0.35 1 d G . P B 2
H43 H 0.202730 0.153465 0.584002 0.033 Uiso 0.35 1 calc R U P B 2
C46 C -0.1893(4) 0.2082(6) 0.5834(6) 0.0698(10) Uani 0.3 1 d D . P T 2
H46A H -0.188695 0.249801 0.600119 0.105 Uiso 0.3 1 calc R U P T 2
H46B H -0.222825 0.187923 0.572835 0.105 Uiso 0.3 1 calc R U P T 2
H46C H -0.183510 0.214372 0.551291 0.105 Uiso 0.3 1 calc R U P T 2
C45 C -0.1555(5) 0.0966(4) 0.6074(7) 0.0698(10) Uani 0.3 1 d D . P T 2
H45A H -0.155595 0.091511 0.571998 0.105 Uiso 0.3 1 calc R U P T 2
H45B H -0.188427 0.082220 0.605274 0.105 Uiso 0.3 1 calc R U P T 2
H45C H -0.127630 0.071000 0.634358 0.105 Uiso 0.3 1 calc R U P T 2
C47 C -0.1504(5) 0.1784(8) 0.6766(4) 0.0698(10) Uani 0.3 1 d D . P T 2
H47A H -0.125435 0.151306 0.705180 0.105 Uiso 0.3 1 calc R U P T 2
H47B H -0.185077 0.168477 0.672125 0.105 Uiso 0.3 1 calc R U P T 2
H47C H -0.142681 0.223471 0.686651 0.105 Uiso 0.3 1 calc R U P T 2
C48 C 0.6643(3) 0.3859(4) 0.5376(4) 0.0523(16) Uani 0.4 1 d D . P A 2
C49 C 0.6554(5) 0.3814(9) 0.4787(5) 0.088(4) Uani 0.4 1 d D . P A 2
H49A H 0.635219 0.418316 0.458486 0.132 Uiso 0.4 1 calc R U P A 2
H49B H 0.636787 0.341916 0.462575 0.132 Uiso 0.4 1 calc R U P A 2
H49C H 0.688604 0.381205 0.477394 0.132 Uiso 0.4 1 calc R U P A 2
C52 C 0.5798(5) 0.3353(6) 0.7578(5) 0.071(3) Uiso 0.4 1 d D . P A 1
H52A H 0.592432 0.304627 0.739527 0.106 Uiso 0.4 1 calc R U P A 1
H52B H 0.552927 0.315180 0.764869 0.106 Uiso 0.4 1 calc R U P A 1
H52C H 0.608267 0.348441 0.792121 0.106 Uiso 0.4 1 calc R U P A 1
C53 C 0.1225(6) 0.5275(8) 0.5208(5) 0.092(2) Uani 0.4 1 d D . P S 2
H53A H 0.115688 0.555263 0.489706 0.138 Uiso 0.4 1 calc R U P S 2
H53B H 0.126415 0.483231 0.511554 0.138 Uiso 0.4 1 calc R U P S 2
H53C H 0.154142 0.541374 0.551701 0.138 Uiso 0.4 1 calc R U P S 2
C9A C 0.5252(4) 0.3975(5) 0.5176(3) 0.0317(6) Uani 0.6 1 d D . P A 1
C12A C 0.5743(2) 0.4094(3) 0.5227(2) 0.0317(6) Uani 0.6 1 d . . P A 1
H12A H 0.578151 0.437203 0.497438 0.038 Uiso 0.6 1 calc R U P A 1
C11 C 0.6172(2) 0.3827(3) 0.5627(2) 0.0317(6) Uani 0.6 1 d . . P A 1
C13A C 0.6101(2) 0.3401(3) 0.5975(2) 0.0317(6) Uani 0.6 1 d . . P A 1
H13A H 0.639531 0.320616 0.625194 0.038 Uiso 0.6 1 calc R U P A 1
C11A C 0.5621(3) 0.3244(4) 0.5940(3) 0.0317(6) Uani 0.6 1 d D . P A 1
C12 C 0.5645(4) 0.2730(5) 0.6223(6) 0.0317(6) Uani 0.4 1 d . . P A 2
H12C H 0.597293 0.274459 0.655730 0.038 Uiso 0.4 1 calc R U P A 2
H12D H 0.536451 0.282956 0.632285 0.038 Uiso 0.4 1 calc R U P A 2
C5A C 0.5199(4) 0.3566(6) 0.5546(5) 0.0317(6) Uani 0.6 1 d D . P A 1
C13 C 0.6846(5) 0.4531(6) 0.5567(7) 0.080(2) Uani 0.4 1 d D . P A 2
H13C H 0.719130 0.457268 0.559029 0.120 Uiso 0.4 1 calc R U P A 2
H13D H 0.686048 0.460584 0.592482 0.120 Uiso 0.4 1 calc R U P A 2
H13E H 0.661701 0.484502 0.530986 0.120 Uiso 0.4 1 calc R U P A 2
C1A C 0.2515(4) 0.3277(5) 0.4902(4) 0.0308(4) Uani 0.35 1 d . . P B 2
C1B C 0.31368(19) 0.2881(3) 0.5153(2) 0.0308(4) Uani 0.65 1 d . . P B 1
H1B H 0.328289 0.258741 0.544483 0.037 Uiso 0.65 1 calc R U P B 1
C1C C 0.3429(2) 0.3089(4) 0.4897(3) 0.0308(4) Uani 0.65 1 d D . P B 1
H1C H 0.376506 0.292584 0.500364 0.037 Uiso 0.65 1 calc R U P B 1
C1D C 0.27221(17) 0.3751(2) 0.43173(19) 0.0308(4) Uani 0.65 1 d D . P B 1
H1D H 0.257858 0.404723 0.402666 0.037 Uiso 0.65 1 calc R U P B 1
C1E C 0.2392(4) 0.3732(4) 0.4502(4) 0.0308(4) Uani 0.35 1 d . . P B 2
H1E H 0.207519 0.395536 0.437879 0.037 Uiso 0.35 1 calc R U P B 2
C63A C 0.0986(2) 0.2245(3) 0.5945(3) 0.0350(7) Uani 0.65 1 d . . P B 1
C1F C 0.0959(2) 0.2898(3) 0.5822(2) 0.0350(7) Uani 0.65 1 d . . P B 1
H1F H 0.073515 0.316884 0.589593 0.042 Uiso 0.65 1 calc R U P B 1
C64 C 0.3705(3) 0.1552(4) 0.6162(3) 0.0345(5) Uani 0.45 1 d . . P D 2
H64 H 0.363720 0.116342 0.596332 0.041 Uiso 0.45 1 calc R U P D 2
C1G C 0.32254(17) 0.3536(2) 0.44857(19) 0.0308(4) Uani 0.65 1 d D . P B 1
C1H C 0.207880 0.374609 0.771469 0.0294(4) Uani 0.45 1 d D . P D 2
C1I C 0.1908(3) 0.3268(5) 0.7325(4) 0.0294(4) Uani 0.45 1 d D . P D 2
H1I H 0.158340 0.307329 0.722478 0.035 Uiso 0.45 1 calc R U P D 2
C1J C 0.2214(3) 0.3076(4) 0.7082(3) 0.0294(4) Uani 0.45 1 d . . P D 2
H1J H 0.209207 0.275390 0.681050 0.035 Uiso 0.45 1 calc R U P D 2
C1K C 0.2695(3) 0.3344(4) 0.7227(3) 0.0294(4) Uani 0.45 1 d . . P D 2
C1L C 0.2851(3) 0.3845(4) 0.7606(3) 0.0294(4) Uani 0.45 1 d . . P D 2
H1L H 0.316852 0.405497 0.769671 0.035 Uiso 0.45 1 calc R U P D 2
C1M C 0.2548(3) 0.4035(4) 0.7848(4) 0.0294(4) Uani 0.45 1 d D . P D 2
H1M H 0.266229 0.436760 0.811014 0.035 Uiso 0.45 1 calc R U P D 2
C1N C 0.4190(3) 0.2025(3) 0.6239(3) 0.0345(5) Uani 0.55 1 d . . P D 1
C1O C -0.1652(3) 0.4010(4) 0.6557(4) 0.0500(7) Uani 0.5 1 d D . P K 1
H1OA H -0.177209 0.387462 0.618010 0.075 Uiso 0.5 1 calc R U P K 1
H1OB H -0.194776 0.412848 0.662031 0.075 Uiso 0.5 1 calc R U P K 1
H1OC H -0.146554 0.365774 0.679877 0.075 Uiso 0.5 1 calc R U P K 1
C1P C -0.1532(3) 0.5089(4) 0.6218(3) 0.0500(7) Uani 0.5 1 d D . P K 1
H1PA H -0.130276 0.545954 0.630203 0.075 Uiso 0.5 1 calc R U P K 1
H1PB H -0.186559 0.522400 0.618975 0.075 Uiso 0.5 1 calc R U P K 1
H1PC H -0.157767 0.490127 0.587311 0.075 Uiso 0.5 1 calc R U P K 1
C1Q C -0.1214(3) 0.4870(4) 0.7223(3) 0.0500(7) Uani 0.5 1 d D . P K 1
H1QA H -0.103665 0.455635 0.750965 0.075 Uiso 0.5 1 calc R U P K 1
H1QB H -0.154831 0.497306 0.721085 0.075 Uiso 0.5 1 calc R U P K 1
H1QC H -0.100637 0.526037 0.729751 0.075 Uiso 0.5 1 calc R U P K 1
C1R C -0.1294(4) 0.4588(5) 0.6670(5) 0.0500(7) Uani 0.5 1 d D . P K 1
C78 C 0.0779(6) 0.5316(10) 0.5355(5) 0.092(2) Uani 0.4 1 d D . P S 2
H78A H 0.068113 0.576787 0.536488 0.110 Uiso 0.4 1 calc R U P S 2
H78B H 0.047722 0.508254 0.508686 0.110 Uiso 0.4 1 calc R U P S 2
C40A C 0.3122(4) 0.1152(6) 0.7518(5) 0.0605(12) Uani 0.4 1 d D . P L 2
H40D H 0.322496 0.089454 0.728548 0.091 Uiso 0.4 1 calc R U P L 2
H40E H 0.329709 0.099430 0.789085 0.091 Uiso 0.4 1 calc R U P L 2
H40F H 0.321642 0.160017 0.750654 0.091 Uiso 0.4 1 calc R U P L 2
O2 O 0.4763(4) 0.3485(5) 0.5603(4) 0.029(3) Uiso 0.4 1 d . . P A 1
C40 C 0.3294(3) 0.4625(5) 0.6312(4) 0.0694(11) Uani 0.6 1 d D . P A 2
H40G H 0.310968 0.502866 0.627195 0.104 Uiso 0.6 1 calc R U P A 2
H40H H 0.358400 0.460427 0.667416 0.104 Uiso 0.6 1 calc R U P A 2
H40I H 0.306117 0.426581 0.626507 0.104 Uiso 0.6 1 calc R U P A 2
C1S C 0.5428(3) 0.4191(5) 0.3265(3) 0.0625(10) Uani 0.5 1 d D . P N 1
H1SA H 0.526213 0.459734 0.326956 0.094 Uiso 0.5 1 calc R U P N 1
H1SB H 0.561481 0.423623 0.304521 0.094 Uiso 0.5 1 calc R U P N 1
H1SC H 0.566945 0.407322 0.363576 0.094 Uiso 0.5 1 calc R U P N 1
C1T C 0.4686(3) 0.4055(6) 0.2533(4) 0.0625(10) Uani 0.5 1 d D . P N 2
H1TA H 0.432406 0.392943 0.238578 0.094 Uiso 0.5 1 calc R U P N 2
H1TB H 0.480622 0.399987 0.225444 0.094 Uiso 0.5 1 calc R U P N 2
H1TC H 0.472281 0.450384 0.264551 0.094 Uiso 0.5 1 calc R U P N 2
C1U C 0.5227(4) 0.3054(4) 0.2923(4) 0.0625(10) Uani 0.5 1 d D . P N 1
H1UA H 0.548177 0.288880 0.327190 0.094 Uiso 0.5 1 calc R U P N 1
H1UB H 0.539375 0.314562 0.269013 0.094 Uiso 0.5 1 calc R U P N 1
H1UC H 0.495662 0.273377 0.274907 0.094 Uiso 0.5 1 calc R U P N 1
C1V C 0.6592(5) 0.0317(4) 0.6091(5) 0.0762(15) Uani 0.55 1 d D . P R 1
H1VA H 0.627119 0.007874 0.598609 0.114 Uiso 0.55 1 calc R U P R 1
H1VB H 0.673265 0.043416 0.647417 0.114 Uiso 0.55 1 calc R U P R 1
H1VC H 0.683988 0.005042 0.603199 0.114 Uiso 0.55 1 calc R U P R 1
C1W C 0.6469(4) 0.0941(6) 0.5190(4) 0.0762(15) Uani 0.45 1 d D . P R 2
H1WA H 0.675923 0.069764 0.519365 0.114 Uiso 0.45 1 calc R U P R 2
H1WB H 0.649194 0.138641 0.509068 0.114 Uiso 0.45 1 calc R U P R 2
H1WC H 0.614646 0.075328 0.492482 0.114 Uiso 0.45 1 calc R U P R 2
C1X C 0.6959(3) 0.1291(5) 0.6162(5) 0.0762(15) Uani 0.45 1 d D . P R 2
H1XA H 0.697666 0.125013 0.652431 0.114 Uiso 0.45 1 calc R U P R 2
H1XB H 0.692762 0.174388 0.606007 0.114 Uiso 0.45 1 calc R U P R 2
H1XC H 0.727147 0.111391 0.616281 0.114 Uiso 0.45 1 calc R U P R 2
C1Y C 0.5141(5) 0.0092(5) 0.3623(4) 0.0647(10) Uani 0.4 1 d D . P M 1
H1YA H 0.494364 -0.022337 0.371686 0.097 Uiso 0.4 1 calc R U P M 1
H1YB H 0.542323 0.025507 0.395467 0.097 Uiso 0.4 1 calc R U P M 1
H1YC H 0.528018 -0.010964 0.339558 0.097 Uiso 0.4 1 calc R U P M 1
C1Z C 0.4788(3) 0.0648(4) 0.3313(3) 0.0647(10) Uani 0.4 1 d D . P M 1
C2A C 0.4606(4) 0.0814(4) 0.2758(3) 0.0647(10) Uani 0.6 1 d D . P M 2
H2AA H 0.478857 0.122381 0.283372 0.097 Uiso 0.6 1 calc R U P M 2
H2AB H 0.423801 0.088785 0.253548 0.097 Uiso 0.6 1 calc R U P M 2
H2AC H 0.473769 0.053401 0.256278 0.097 Uiso 0.6 1 calc R U P M 2
C2B C 0.5168(4) 0.1144(5) 0.3259(4) 0.0647(10) Uani 0.4 1 d D . P M 1
H2BA H 0.513668 0.113097 0.289059 0.097 Uiso 0.4 1 calc R U P M 1
H2BB H 0.552070 0.103758 0.351755 0.097 Uiso 0.4 1 calc R U P M 1
H2BC H 0.508335 0.157465 0.333628 0.097 Uiso 0.4 1 calc R U P M 1
C2C C -0.0538(4) 0.3026(6) 0.7864(4) 0.061(3) Uiso 0.5 1 d D . P Q 1
N1 N -0.0723(5) 0.3404(7) 0.8081(5) 0.097(3) Uiso 0.5 1 d . . P Q 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C19 1.384(3) . ?
O001 C01I 1.426(3) . ?
O002 C1 1.385(3) . ?
O002 C01K 1.421(3) . ?
O003 C14 1.390(3) . ?
O003 C027 1.437(4) . ?
O004 C17 1.388(3) . ?
O004 C020 1.419(4) . ?
O005 C3 1.382(3) . ?
O005 C01Q 1.421(3) . ?
O006 C00H 1.393(3) . ?
O006 C029 1.426(4) . ?
O007 C20 1.386(3) . ?
O007 C02F 1.416(3) . ?
O0 C5B 1.445(16) . ?
O0 C04O 1.423(9) . ?
O009 C01M 1.188(4) . ?
O00A C02S 1.186(5) . ?
O00B C01M 1.345(4) . ?
O00B C031 1.485(5) . ?
O00D C02M 1.334(4) . ?
O00D C77 1.455(7) . ?
O00D C78 1.476(9) . ?
C1 C2 1.398(4) . ?
C1 C00X 1.401(4) . ?
O00G C02M 1.180(5) . ?
C00H C00J 1.402(4) . ?
C00H C6 1.398(4) . ?
C14 C18 1.399(4) . ?
C14 C00Z 1.396(4) . ?
C00J C00V 1.520(4) . ?
C00J C012 1.389(4) . ?
C00K H00A 0.9900 . ?
C00K H00B 0.9900 . ?
C00K C16 1.516(4) . ?
C00K C00N 1.526(4) . ?
C15 C20 1.399(4) . ?
C15 C00S 1.522(4) . ?
C15 C015 1.392(4) . ?
C16 C19 1.391(4) . ?
C16 C010 1.400(4) . ?
C00N C17 1.408(4) . ?
C00N C014 1.393(4) . ?
C17 C00W 1.396(4) . ?
C18 C00S 1.519(4) . ?
C18 C013 1.394(4) . ?
C19 C00T 1.394(4) . ?
C20 C016 1.401(4) . ?
C00S H00C 0.9900 . ?
C00S H00D 0.9900 . ?
C00T C24 1.396(4) . ?
C00T C26 1.520(4) . ?
C2 C00V 1.525(4) . ?
C2 C01R 1.384(4) . ?
C00V H00E 0.9900 . ?
C00V H00F 0.9900 . ?
C00W C21 1.524(4) . ?
C00W C27 1.391(4) . ?
C00X C4 1.525(4) . ?
C00X C026 1.396(4) . ?
C3 C011 1.397(4) . ?
C3 C7 1.392(4) . ?
C00Z C21 1.525(4) . ?
C00Z C23 1.400(4) . ?
C010 H010 0.9500 . ?
C010 C22 1.383(4) . ?
C011 C4 1.525(4) . ?
C011 C01Z 1.394(4) . ?
C012 H012 0.9500 . ?
C012 C01U 1.390(4) . ?
C013 H013 0.9500 . ?
C013 C25 1.386(4) . ?
C014 H014 0.9500 . ?
C014 C29 1.393(4) . ?
C015 H015 0.9500 . ?
C015 C30 1.391(4) . ?
C016 C26 1.525(4) . ?
C016 C28 1.389(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.396(4) . ?
C22 C02A 1.544(4) . ?
C23 H23 0.9500 . ?
C23 C25 1.393(4) . ?
C65 C01Q 1.477(3) . ?
C65 C59 1.40543(5) . ?
C65 C58 1.397(10) . ?
C24 H24 0.9500 . ?
Cl C04X 1.715(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C25 C021 1.541(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C29 1.390(4) . ?
C66 C01I 1.518(6) . ?
C66 C67 1.398(8) . ?
C66 C71 1.389(8) . ?
C01I H01A 0.9900 . ?
C01I H01B 0.9900 . ?
C01I H01C 0.9900 . ?
C01I H01D 0.9900 . ?
C01I C1H 1.485(3) . ?
C5B C9B 1.398(7) . ?
C5B C11B 1.403(7) . ?
C01K H01E 0.9900 . ?
C01K H01F 0.9900 . ?
C01K C01M 1.512(4) . ?
C28 H28 0.9500 . ?
C28 C30 1.398(4) . ?
C6 C8 1.390(4) . ?
C6 C9 1.555(8) . ?
C6 C12 1.493(12) . ?
C7 C10 1.518(5) . ?
C7 C02I 1.392(4) . ?
C29 C76 1.539(10) . ?
C29 C1R 1.543(10) . ?
C01Q H01I 0.9900 . ?
C01Q H01J 0.9900 . ?
C01Q H01G 0.9900 . ?
C01Q H01H 0.9900 . ?
C01Q C1G 1.513(5) . ?
C01R H01R 0.9500 . ?
C01R C02D 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C01U 1.387(5) . ?
C30 C02G 1.535(4) . ?
C01U C02T 1.542(4) . ?
C9B C10 1.429(14) . ?
C9B C12B 1.384(17) . ?
C59 H59 0.9500 . ?
C59 C1E 1.408(10) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9A 1.597(9) . ?
C01Z H01Z 0.9500 . ?
C01Z C02P 1.400(5) . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C020 C02M 1.507(4) . ?
C021 C048 1.522(6) . ?
C021 C04C 1.493(6) . ?
C021 C04K 1.534(6) . ?
C021 C46 1.518(7) . ?
C021 C45 1.500(7) . ?
C021 C47 1.524(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.398(9) . ?
C58 H58 0.9500 . ?
C58 C57 1.419(13) . ?
C71 H71 0.9500 . ?
C71 C70 1.391(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C11A 1.523(9) . ?
C026 H026 0.9500 . ?
C026 C02D 1.395(5) . ?
C027 H02E 0.9900 . ?
C027 H02F 0.9900 . ?
C027 H02C 0.9900 . ?
C027 H02D 0.9900 . ?
C027 C63B 1.508(6) . ?
C027 C63A 1.513(6) . ?
C11B C13B 1.372(12) . ?
C11B C12 1.530(13) . ?
C029 H02I 0.9900 . ?
C029 H02J 0.9900 . ?
C029 H02G 0.9900 . ?
C029 H02H 0.9900 . ?
C029 C72 1.513(10) . ?
C029 C1N 1.513(8) . ?
C02A C03A 1.548(6) . ?
C02A C03J 1.521(6) . ?
C02A C03P 1.511(6) . ?
Cl2 C04X 1.706(13) . ?
C02D C86 1.544(6) . ?
C02D C1Z 1.540(7) . ?
C02F H02K 0.9900 . ?
C02F H02L 0.9900 . ?
C02F C02S 1.501(5) . ?
C02G C037 1.535(6) . ?
C02G C03E 1.521(5) . ?
C02G C03M 1.516(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31D 0.9801 . ?
C31 H31E 0.9801 . ?
C31 H31F 0.9799 . ?
C31 C89 1.432(8) . ?
C31 C2C 1.442(8) . ?
C02I H02M 0.9500 . ?
C02I C02P 1.391(5) . ?
C72 C04L 1.409(12) . ?
C72 C64 1.388(13) . ?
C57 H57 0.9500 . ?
C57 C1A 1.381(13) . ?
C56 C60 1.402(7) . ?
C56 C03I 1.463(7) . ?
C56 C1B 1.401(7) . ?
C70 H70 0.9500 . ?
C70 C69 1.400(8) . ?
C76 C73 1.553(10) . ?
C76 C75 1.514(10) . ?
C76 C74 1.542(11) . ?
C02P C033 1.538(5) . ?
C02Q H02Q 0.9500 . ?
C02Q C03F 1.393(9) . ?
C02Q C1N 1.372(10) . ?
C69 C68 1.387(8) . ?
C69 C03T 1.475(9) . ?
C02S O 1.389(6) . ?
C02S O1 1.374(7) . ?
C02T C82 1.529(7) . ?
C02T C84 1.499(6) . ?
C02T C83 1.576(7) . ?
C02T C1V 1.521(6) . ?
C02T C1W 1.524(7) . ?
C02T C1X 1.549(7) . ?
C12B H12B 0.9500 . ?
C12B C0 1.417(12) . ?
C68 H68 0.9500 . ?
O C04G 1.453(8) . ?
C60 H60 0.9500 . ?
C60 C1D 1.373(7) . ?
C02Z H02Z 0.9500 . ?
C02Z C03C 1.392(8) . ?
C02Z C63A 1.373(7) . ?
C031 H03A 0.9900 . ?
C031 H03B 0.9900 . ?
C031 C03O 1.484(7) . ?
C13B H13B 0.9500 . ?
C13B C0 1.379(12) . ?
C033 C80 1.555(8) . ?
C033 C81 1.617(8) . ?
C033 C79 1.488(7) . ?
C033 C1S 1.606(7) . ?
C033 C1T 1.499(7) . ?
C033 C1U 1.466(8) . ?
C86 C85 1.547(7) . ?
C86 C88 1.527(7) . ?
C86 C2A 1.547(6) . ?
C037 H03C 0.9800 . ?
C037 H03D 0.9800 . ?
C037 H03E 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C03A H03F 0.9800 . ?
C03A H03G 0.9800 . ?
C03A H03H 0.9800 . ?
C0 C48 1.548(13) . ?
C03C H03I 0.9500 . ?
C03C C03H 1.404(8) . ?
C03D H03J 0.9800 . ?
C03D H03K 0.9800 . ?
C03D H03L 0.9800 . ?
C03D H03M 0.9800 . ?
C03D H03N 0.9800 . ?
C03D H03O 0.9800 . ?
C03D C041 1.554(6) . ?
C03D C48 1.523(7) . ?
C03E H03P 0.9800 . ?
C03E H03Q 0.9800 . ?
C03E H03R 0.9800 . ?
C03F H03S 0.9500 . ?
C03F C03X 1.405(10) . ?
C03H C03R 1.397(8) . ?
C03H C03S 1.469(7) . ?
C03I H03T 0.9500 . ?
C03I C03S 1.336(8) . ?
C03J H03U 0.9800 . ?
C03J H03V 0.9800 . ?
C03J H03W 0.9800 . ?
Cl1 C04X 1.703(12) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C03M H03X 0.9800 . ?
C03M H03Y 0.9800 . ?
C03M H 0.9800 . ?
C89 N1 1.119(13) . ?
C03O H03Z 0.9800 . ?
C03O HA 0.9800 . ?
C03O HB 0.9800 . ?
C03P H03 0.9800 . ?
C03P HC 0.9800 . ?
C03P HD 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C03R H1 0.9500 . ?
C03R C1F 1.397(7) . ?
C03S H2 0.9500 . ?
C03T H3 0.9500 . ?
C03T C045 1.337(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C54 1.508(9) . ?
C03X C045 1.471(8) . ?
C03X C04H 1.397(9) . ?
O03Y C04N 1.327(8) . ?
O03Y C41 1.505(9) . ?
O03Z C04N 1.210(8) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C041 C04B 1.531(6) . ?
C041 C5 1.535(7) . ?
C041 C11 1.544(8) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C1Z 1.540(7) . ?
C045 H045 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C048 H04A 0.9800 . ?
C048 H04B 0.9800 . ?
C048 H04C 0.9800 . ?
N0 C2C 1.199(14) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C04B H04D 0.9800 . ?
C04B H04E 0.9800 . ?
C04B H04F 0.9800 . ?
C04C H04G 0.9800 . ?
C04C H04H 0.9800 . ?
C04C H04I 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C04F H04J 0.9900 . ?
C04F H04K 0.9900 . ?
C04F O1 1.456(8) . ?
C04F C40A 1.518(8) . ?
C04G H04L 0.9900 . ?
C04G H04M 0.9900 . ?
C04G C40B 1.511(8) . ?
C04H H04N 0.9500 . ?
C04H C37 1.404(8) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C04K H04O 0.9800 . ?
C04K H04P 0.9800 . ?
C04K H04Q 0.9800 . ?
C04L H04R 0.9500 . ?
C04L C36 1.382(10) . ?
O04M C04Y 1.487(9) . ?
O04M C39 1.303(8) . ?
C04N C04O 1.487(10) . ?
C04O H04S 0.9900 . ?
C04O H04T 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C04R H04U 0.9900 . ?
C04R H04V 0.9900 . ?
C04R C39 1.467(11) . ?
C04R O2 1.393(14) . ?
C04S H04W 0.9500 . ?
C04S C38 1.318(14) . ?
C04S C44 1.480(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C04X H04Z 1.0000 . ?
C04Y H04X 0.9900 . ?
C04Y H04Y 0.9900 . ?
C04Y C52 1.559(14) . ?
C33 C34 1.475(11) . ?
C33 C32 1.402(11) . ?
C33 C36 1.438(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.333(12) . ?
C32 H32 0.9500 . ?
C32 C64 1.366(10) . ?
C36 H36 0.9500 . ?
C35 H35 0.9500 . ?
C35 C1K 1.453(11) . ?
C37 H37 0.9500 . ?
C37 C1N 1.415(9) . ?
C38 H38 0.9500 . ?
C38 C1A 1.483(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.574(7) . ?
C39 O40 1.218(12) . ?
C40B H40A 0.9800 . ?
C40B H40B 0.9800 . ?
C40B H40C 0.9800 . ?
C44 C55 1.3900 . ?
C44 C43 1.3900 . ?
C55 H55 0.9500 . ?
C55 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C63B 1.3900 . ?
C63B C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.529(8) . ?
C48 C13 1.523(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C78 1.520(10) . ?
C9A C12A 1.392(11) . ?
C9A C5A 1.390(6) . ?
C12A H12A 0.9500 . ?
C12A C11 1.365(8) . ?
C11 C13A 1.389(8) . ?
C13A H13A 0.9500 . ?
C13A C11A 1.391(8) . ?
C11A C5A 1.400(6) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C5A O2 1.352(16) . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C1A C1E 1.380(13) . ?
C1B H1B 0.9500 . ?
C1B C1C 1.390(7) . ?
C1C H1C 0.9500 . ?
C1C C1G 1.384(7) . ?
C1D H1D 0.9500 . ?
C1D C1G 1.397(6) . ?
C1E H1E 0.9500 . ?
C63A C1F 1.400(7) . ?
C1F H1F 0.9500 . ?
C64 H64 0.9500 . ?
C1H C1I 1.388(9) . ?
C1H C1M 1.382(8) . ?
C1I H1I 0.9500 . ?
C1I C1J 1.387(11) . ?
C1J H1J 0.9500 . ?
C1J C1K 1.389(10) . ?
C1K C1L 1.406(10) . ?
C1L H1L 0.9500 . ?
C1L C1M 1.377(10) . ?
C1M H1M 0.9500 . ?
C1O H1OA 0.9800 . ?
C1O H1OB 0.9800 . ?
C1O H1OC 0.9800 . ?
C1O C1R 1.532(10) . ?
C1P H1PA 0.9800 . ?
C1P H1PB 0.9800 . ?
C1P H1PC 0.9800 . ?
C1P C1R 1.537(11) . ?
C1Q H1QA 0.9800 . ?
C1Q H1QB 0.9800 . ?
C1Q H1QC 0.9800 . ?
C1Q C1R 1.553(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C40 H40G 0.9800 . ?
C40 H40H 0.9800 . ?
C40 H40I 0.9800 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1T H1TA 0.9800 . ?
C1T H1TB 0.9800 . ?
C1T H1TC 0.9800 . ?
C1U H1UA 0.9800 . ?
C1U H1UB 0.9800 . ?
C1U H1UC 0.9800 . ?
C1V H1VA 0.9800 . ?
C1V H1VB 0.9800 . ?
C1V H1VC 0.9800 . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?
C1X H1XA 0.9800 . ?
C1X H1XB 0.9800 . ?
C1X H1XC 0.9800 . ?
C1Y H1YA 0.9800 . ?
C1Y H1YB 0.9800 . ?
C1Y H1YC 0.9800 . ?
C1Y C1Z 1.533(7) . ?
C1Z C2B 1.568(7) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 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
C19 O001 C01I 111.4(2) . . ?
C1 O002 C01K 115.0(2) . . ?
C14 O003 C027 110.0(2) . . ?
C17 O004 C020 116.1(2) . . ?
C3 O005 C01Q 113.1(2) . . ?
C00H O006 C029 110.4(2) . . ?
C20 O007 C02F 115.5(2) . . ?
C04O O0 C5B 123.3(10) . . ?
C01M O00B C031 116.8(3) . . ?
C02M O00D C77 116.4(5) . . ?
C02M O00D C78 117.8(8) . . ?
O002 C1 C2 118.9(2) . . ?
O002 C1 C00X 120.2(2) . . ?
C2 C1 C00X 120.9(2) . . ?
O006 C00H C00J 120.1(2) . . ?
O006 C00H C6 119.5(2) . . ?
C6 C00H C00J 120.3(2) . . ?
O003 C14 C18 120.4(2) . . ?
O003 C14 C00Z 118.8(2) . . ?
C00Z C14 C18 120.8(2) . . ?
C00H C00J C00V 121.6(2) . . ?
C012 C00J C00H 118.1(2) . . ?
C012 C00J C00V 120.3(2) . . ?
H00A C00K H00B 107.9 . . ?
C16 C00K H00A 109.1 . . ?
C16 C00K H00B 109.1 . . ?
C16 C00K C00N 112.3(2) . . ?
C00N C00K H00A 109.1 . . ?
C00N C00K H00B 109.1 . . ?
C20 C15 C00S 121.4(2) . . ?
C015 C15 C20 118.2(3) . . ?
C015 C15 C00S 120.3(2) . . ?
C19 C16 C00K 120.6(2) . . ?
C19 C16 C010 118.2(3) . . ?
C010 C16 C00K 121.1(2) . . ?
C17 C00N C00K 123.4(2) . . ?
C014 C00N C00K 118.2(2) . . ?
C014 C00N C17 118.3(3) . . ?
O004 C17 C00N 121.3(2) . . ?
O004 C17 C00W 118.0(2) . . ?
C00W C17 C00N 120.5(3) . . ?
C14 C18 C00S 122.3(2) . . ?
C013 C18 C14 118.3(2) . . ?
C013 C18 C00S 119.3(2) . . ?
O001 C19 C16 119.3(2) . . ?
O001 C19 C00T 119.2(2) . . ?
C16 C19 C00T 121.5(2) . . ?
O007 C20 C15 118.2(2) . . ?
O007 C20 C016 121.0(2) . . ?
C15 C20 C016 120.7(3) . . ?
C15 C00S H00C 109.5 . . ?
C15 C00S H00D 109.5 . . ?
C18 C00S C15 110.8(2) . . ?
C18 C00S H00C 109.5 . . ?
C18 C00S H00D 109.5 . . ?
H00C C00S H00D 108.1 . . ?
C19 C00T C24 118.1(3) . . ?
C19 C00T C26 120.9(2) . . ?
C24 C00T C26 120.9(3) . . ?
C1 C2 C00V 120.9(2) . . ?
C01R C2 C1 118.3(2) . . ?
C01R C2 C00V 120.7(2) . . ?
C00J C00V C2 110.3(2) . . ?
C00J C00V H00E 109.6 . . ?
C00J C00V H00F 109.6 . . ?
C2 C00V H00E 109.6 . . ?
C2 C00V H00F 109.6 . . ?
H00E C00V H00F 108.1 . . ?
C17 C00W C21 122.5(3) . . ?
C27 C00W C17 118.3(3) . . ?
C27 C00W C21 119.0(3) . . ?
C1 C00X C4 122.6(2) . . ?
C026 C00X C1 117.8(3) . . ?
C026 C00X C4 119.4(3) . . ?
O005 C3 C011 118.6(2) . . ?
O005 C3 C7 119.8(3) . . ?
C7 C3 C011 121.6(3) . . ?
C14 C00Z C21 121.8(2) . . ?
C14 C00Z C23 118.0(3) . . ?
C23 C00Z C21 120.1(3) . . ?
C16 C010 H010 118.9 . . ?
C22 C010 C16 122.1(3) . . ?
C22 C010 H010 118.9 . . ?
C3 C011 C4 121.5(2) . . ?
C01Z C011 C3 118.1(3) . . ?
C01Z C011 C4 120.3(3) . . ?
C00J C012 H012 118.5 . . ?
C00J C012 C01U 123.0(3) . . ?
C01U C012 H012 118.5 . . ?
C18 C013 H013 118.7 . . ?
C25 C013 C18 122.7(3) . . ?
C25 C013 H013 118.6 . . ?
C00N C014 H014 118.8 . . ?
C00N C014 C29 122.5(3) . . ?
C29 C014 H014 118.8 . . ?
C15 C015 H015 118.5 . . ?
C30 C015 C15 123.0(3) . . ?
C30 C015 H015 118.5 . . ?
C20 C016 C26 122.9(3) . . ?
C28 C016 C20 118.3(3) . . ?
C28 C016 C26 118.6(3) . . ?
C00W C21 C00Z 109.0(2) . . ?
C00W C21 H21A 109.9 . . ?
C00W C21 H21B 109.9 . . ?
C00Z C21 H21A 109.9 . . ?
C00Z C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C010 C22 C24 117.8(3) . . ?
C010 C22 C02A 122.3(3) . . ?
C24 C22 C02A 119.8(3) . . ?
C00Z C23 H23 118.7 . . ?
C25 C23 C00Z 122.6(3) . . ?
C25 C23 H23 118.7 . . ?
C59 C65 C01Q 116.49(11) . . ?
C58 C65 C01Q 126.1(4) . . ?
C58 C65 C59 116.7(4) . . ?
C00T C24 H24 119.0 . . ?
C22 C24 C00T 122.1(3) . . ?
C22 C24 H24 119.0 . . ?
C00X C4 C011 109.9(2) . . ?
C00X C4 H4A 109.7 . . ?
C00X C4 H4B 109.7 . . ?
C011 C4 H4A 109.7 . . ?
C011 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C013 C25 C23 117.1(3) . . ?
C013 C25 C021 121.8(3) . . ?
C23 C25 C021 121.2(3) . . ?
C00T C26 C016 109.7(2) . . ?
C00T C26 H26A 109.7 . . ?
C00T C26 H26B 109.7 . . ?
C016 C26 H26A 109.7 . . ?
C016 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C00W C27 H27 118.5 . . ?
C29 C27 C00W 123.0(3) . . ?
C29 C27 H27 118.5 . . ?
C67 C66 C01I 121.4(5) . . ?
C71 C66 C01I 119.8(4) . . ?
C71 C66 C67 118.8(5) . . ?
O001 C01I C66 108.7(3) . . ?
O001 C01I H01A 110.0 . . ?
O001 C01I H01B 110.0 . . ?
O001 C01I H01C 108.8 . . ?
O001 C01I H01D 108.8 . . ?
O001 C01I C1H 113.7(2) . . ?
C66 C01I H01A 110.0 . . ?
C66 C01I H01B 110.0 . . ?
H01A C01I H01B 108.3 . . ?
H01C C01I H01D 107.7 . . ?
C1H C01I H01C 108.8 . . ?
C1H C01I H01D 108.8 . . ?
C9B C5B O0 114.8(11) . . ?
C9B C5B C11B 119.8(11) . . ?
C11B C5B O0 124.3(10) . . ?
O002 C01K H01E 109.3 . . ?
O002 C01K H01F 109.3 . . ?
O002 C01K C01M 111.6(2) . . ?
H01E C01K H01F 108.0 . . ?
C01M C01K H01E 109.3 . . ?
C01M C01K H01F 109.3 . . ?
C016 C28 H28 118.6 . . ?
C016 C28 C30 122.9(3) . . ?
C30 C28 H28 118.6 . . ?
O009 C01M O00B 125.0(3) . . ?
O009 C01M C01K 126.3(3) . . ?
O00B C01M C01K 108.6(3) . . ?
C00H C6 C9 118.2(3) . . ?
C00H C6 C12 126.4(5) . . ?
C8 C6 C00H 118.8(3) . . ?
C8 C6 C9 123.0(3) . . ?
C8 C6 C12 114.0(4) . . ?
C3 C7 C10 121.7(3) . . ?
C02I C7 C3 118.1(3) . . ?
C02I C7 C10 120.1(3) . . ?
C014 C29 C76 125.0(5) . . ?
C014 C29 C1R 121.5(5) . . ?
C27 C29 C014 117.0(3) . . ?
C27 C29 C76 118.0(5) . . ?
C27 C29 C1R 121.5(5) . . ?
O005 C01Q C65 111.2(2) . . ?
O005 C01Q H01I 109.4 . . ?
O005 C01Q H01J 109.4 . . ?
O005 C01Q H01G 110.0 . . ?
O005 C01Q H01H 110.0 . . ?
O005 C01Q C1G 108.3(3) . . ?
C65 C01Q H01I 109.4 . . ?
C65 C01Q H01J 109.4 . . ?
H01I C01Q H01J 108.0 . . ?
H01G C01Q H01H 108.4 . . ?
C1G C01Q H01G 110.0 . . ?
C1G C01Q H01H 110.0 . . ?
C2 C01R H01R 118.6 . . ?
C2 C01R C02D 122.8(3) . . ?
C02D C01R H01R 118.6 . . ?
C6 C8 H8 118.8 . . ?
C01U C8 C6 122.3(3) . . ?
C01U C8 H8 118.8 . . ?
C015 C30 C28 116.6(3) . . ?
C015 C30 C02G 121.9(3) . . ?
C28 C30 C02G 121.5(3) . . ?
C012 C01U C02T 120.3(3) . . ?
C8 C01U C012 117.1(3) . . ?
C8 C01U C02T 122.7(3) . . ?
C5B C9B C10 123.5(12) . . ?
C12B C9B C5B 118.1(11) . . ?
C12B C9B C10 118.3(10) . . ?
C65 C59 H59 119.5 . . ?
C65 C59 C1E 121.0(4) . . ?
C1E C59 H59 119.5 . . ?
C7 C10 H10C 110.2 . . ?
C7 C10 H10D 110.2 . . ?
C7 C10 H10A 108.9 . . ?
C7 C10 H10B 108.9 . . ?
C7 C10 C9A 113.4(4) . . ?
C9B C10 C7 107.4(6) . . ?
C9B C10 H10C 110.2 . . ?
C9B C10 H10D 110.2 . . ?
H10C C10 H10D 108.5 . . ?
H10A C10 H10B 107.7 . . ?
C9A C10 H10A 108.9 . . ?
C9A C10 H10B 108.9 . . ?
C011 C01Z H01Z 118.9 . . ?
C011 C01Z C02P 122.2(3) . . ?
C02P C01Z H01Z 118.9 . . ?
O004 C020 H02A 108.8 . . ?
O004 C020 H02B 108.8 . . ?
O004 C020 C02M 113.6(3) . . ?
H02A C020 H02B 107.7 . . ?
C02M C020 H02A 108.8 . . ?
C02M C020 H02B 108.8 . . ?
C048 C021 C25 112.9(3) . . ?
C048 C021 C04K 103.2(5) . . ?
C04C C021 C25 110.8(3) . . ?
C04C C021 C048 111.0(5) . . ?
C04C C021 C04K 110.9(4) . . ?
C04K C021 C25 107.8(3) . . ?
C46 C021 C25 113.0(6) . . ?
C46 C021 C47 103.4(9) . . ?
C45 C021 C25 110.0(6) . . ?
C45 C021 C46 112.1(8) . . ?
C45 C021 C47 112.6(8) . . ?
C47 C021 C25 105.5(5) . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.4(5) . . ?
C68 C67 H67 120.3 . . ?
C65 C58 H58 119.3 . . ?
C65 C58 C57 121.3(8) . . ?
C57 C58 H58 119.3 . . ?
C66 C71 H71 119.2 . . ?
C66 C71 C70 121.7(5) . . ?
C70 C71 H71 119.2 . . ?
C6 C9 H9A 110.4 . . ?
C6 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C11A C9 C6 106.5(5) . . ?
C11A C9 H9A 110.4 . . ?
C11A C9 H9B 110.4 . . ?
C00X C026 H026 118.8 . . ?
C02D C026 C00X 122.5(3) . . ?
C02D C026 H026 118.8 . . ?
O003 C027 H02E 108.0 . . ?
O003 C027 H02F 108.0 . . ?
O003 C027 H02C 110.2 . . ?
O003 C027 H02D 110.2 . . ?
O003 C027 C63B 117.2(4) . . ?
O003 C027 C63A 107.4(3) . . ?
H02E C027 H02F 107.2 . . ?
H02C C027 H02D 108.5 . . ?
C63B C027 H02E 108.0 . . ?
C63B C027 H02F 108.0 . . ?
C63A C027 H02C 110.2 . . ?
C63A C027 H02D 110.2 . . ?
C5B C11B C12 121.4(8) . . ?
C13B C11B C5B 120.2(9) . . ?
C13B C11B C12 118.2(9) . . ?
O006 C029 H02I 107.7 . . ?
O006 C029 H02J 107.7 . . ?
O006 C029 H02G 110.8 . . ?
O006 C029 H02H 110.8 . . ?
O006 C029 C72 118.5(4) . . ?
O006 C029 C1N 104.7(3) . . ?
H02I C029 H02J 107.1 . . ?
H02G C029 H02H 108.9 . . ?
C72 C029 H02I 107.7 . . ?
C72 C029 H02J 107.7 . . ?
C1N C029 H02G 110.8 . . ?
C1N C029 H02H 110.8 . . ?
C22 C02A C03A 107.5(3) . . ?
C03J C02A C22 110.3(3) . . ?
C03J C02A C03A 107.5(4) . . ?
C03P C02A C22 111.8(3) . . ?
C03P C02A C03A 110.0(4) . . ?
C03P C02A C03J 109.6(4) . . ?
C01R C02D C026 117.1(3) . . ?
C01R C02D C86 119.1(4) . . ?
C01R C02D C1Z 124.0(4) . . ?
C026 C02D C86 123.6(4) . . ?
C026 C02D C1Z 117.9(4) . . ?
O007 C02F H02K 109.4 . . ?
O007 C02F H02L 109.4 . . ?
O007 C02F C02S 111.2(3) . . ?
H02K C02F H02L 108.0 . . ?
C02S C02F H02K 109.4 . . ?
C02S C02F H02L 109.4 . . ?
C037 C02G C30 110.8(3) . . ?
C03E C02G C30 112.2(3) . . ?
C03E C02G C037 107.6(4) . . ?
C03M C02G C30 107.9(3) . . ?
C03M C02G C037 108.9(4) . . ?
C03M C02G C03E 109.5(4) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C89 C31 H31D 109.5 . . ?
C89 C31 H31E 109.5 . . ?
C89 C31 H31F 109.5 . . ?
C2C C31 H31A 109.5 . . ?
C2C C31 H31B 109.5 . . ?
C2C C31 H31C 109.5 . . ?
C7 C02I H02M 118.7 . . ?
C02P C02I C7 122.6(3) . . ?
C02P C02I H02M 118.7 . . ?
C04L C72 C029 118.9(7) . . ?
C64 C72 C029 122.7(7) . . ?
C64 C72 C04L 118.4(8) . . ?
C58 C57 H57 119.9 . . ?
C1A C57 C58 120.2(9) . . ?
C1A C57 H57 119.9 . . ?
C60 C56 C03I 123.8(5) . . ?
C1B C56 C60 117.9(5) . . ?
C1B C56 C03I 118.3(5) . . ?
O00D C02M C020 108.3(3) . . ?
O00G C02M O00D 124.5(3) . . ?
O00G C02M C020 127.3(3) . . ?
C71 C70 H70 120.2 . . ?
C71 C70 C69 119.7(5) . . ?
C69 C70 H70 120.2 . . ?
C29 C76 C73 107.3(7) . . ?
C29 C76 C74 109.3(7) . . ?
C75 C76 C29 113.3(8) . . ?
C75 C76 C73 108.3(9) . . ?
C75 C76 C74 109.2(8) . . ?
C74 C76 C73 109.4(8) . . ?
C01Z C02P C033 120.8(3) . . ?
C02I C02P C01Z 117.3(3) . . ?
C02I C02P C033 121.9(3) . . ?
C03F C02Q H02Q 119.6 . . ?
C1N C02Q H02Q 119.6 . . ?
C1N C02Q C03F 120.9(6) . . ?
C70 C69 C03T 121.7(6) . . ?
C68 C69 C70 118.6(5) . . ?
C68 C69 C03T 119.6(6) . . ?
O00A C02S C02F 127.4(3) . . ?
O00A C02S O 126.2(4) . . ?
O00A C02S O1 114.4(4) . . ?
O C02S C02F 105.2(3) . . ?
O1 C02S C02F 113.6(4) . . ?
C01U C02T C83 109.0(4) . . ?
C01U C02T C1X 108.5(5) . . ?
C82 C02T C01U 110.7(7) . . ?
C82 C02T C1X 107.1(7) . . ?
C84 C02T C01U 114.6(4) . . ?
C84 C02T C83 102.2(6) . . ?
C84 C02T C1V 118.4(6) . . ?
C1V C02T C01U 107.7(6) . . ?
C1V C02T C83 103.9(6) . . ?
C1W C02T C01U 109.8(5) . . ?
C1W C02T C82 110.3(8) . . ?
C1W C02T C1X 110.4(7) . . ?
C9B C12B H12B 118.8 . . ?
C9B C12B C0 122.3(9) . . ?
C0 C12B H12B 118.8 . . ?
C67 C68 H68 119.1 . . ?
C69 C68 C67 121.8(6) . . ?
C69 C68 H68 119.1 . . ?
C02S O C04G 114.7(5) . . ?
C56 C60 H60 119.7 . . ?
C1D C60 C56 120.6(5) . . ?
C1D C60 H60 119.7 . . ?
C03C C02Z H02Z 118.7 . . ?
C63A C02Z H02Z 118.7 . . ?
C63A C02Z C03C 122.6(5) . . ?
O00B C031 H03A 110.2 . . ?
O00B C031 H03B 110.2 . . ?
H03A C031 H03B 108.5 . . ?
C03O C031 O00B 107.5(4) . . ?
C03O C031 H03A 110.2 . . ?
C03O C031 H03B 110.2 . . ?
C11B C13B H13B 119.2 . . ?
C11B C13B C0 121.7(8) . . ?
C0 C13B H13B 119.2 . . ?
C02P C033 C80 104.0(5) . . ?
C02P C033 C81 107.8(4) . . ?
C02P C033 C1S 109.2(4) . . ?
C80 C033 C1S 101.7(6) . . ?
C79 C033 C02P 113.4(4) . . ?
C79 C033 C81 104.5(6) . . ?
C79 C033 C1T 115.8(5) . . ?
C1T C033 C02P 112.1(5) . . ?
C1T C033 C81 102.0(7) . . ?
C1U C033 C02P 112.7(5) . . ?
C1U C033 C80 117.8(7) . . ?
C1U C033 C1S 110.6(6) . . ?
C02D C86 C85 107.1(5) . . ?
C02D C86 C2A 110.5(5) . . ?
C88 C86 C02D 111.6(5) . . ?
C88 C86 C85 111.4(6) . . ?
C88 C86 C2A 113.0(6) . . ?
C2A C86 C85 102.8(6) . . ?
C02G C037 H03C 109.5 . . ?
C02G C037 H03D 109.5 . . ?
C02G C037 H03E 109.5 . . ?
H03C C037 H03D 109.5 . . ?
H03C C037 H03E 109.5 . . ?
H03D C037 H03E 109.5 . . ?
C76 C73 H73A 109.5 . . ?
C76 C73 H73B 109.5 . . ?
C76 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C033 C80 H80A 109.5 . . ?
C033 C80 H80B 109.5 . . ?
C033 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C02A C03A H03F 109.5 . . ?
C02A C03A H03G 109.5 . . ?
C02A C03A H03H 109.5 . . ?
H03F C03A H03G 109.5 . . ?
H03F C03A H03H 109.5 . . ?
H03G C03A H03H 109.5 . . ?
C12B C0 C48 121.0(8) . . ?
C13B C0 C12B 117.3(8) . . ?
C13B C0 C48 121.6(7) . . ?
C02Z C03C H03I 120.0 . . ?
C02Z C03C C03H 120.1(5) . . ?
C03H C03C H03I 120.0 . . ?
H03J C03D H03K 109.5 . . ?
H03J C03D H03L 109.5 . . ?
H03K C03D H03L 109.5 . . ?
H03M C03D H03N 109.5 . . ?
H03M C03D H03O 109.5 . . ?
H03N C03D H03O 109.5 . . ?
C041 C03D H03J 109.5 . . ?
C041 C03D H03K 109.5 . . ?
C041 C03D H03L 109.5 . . ?
C48 C03D H03M 109.5 . . ?
C48 C03D H03N 109.5 . . ?
C48 C03D H03O 109.5 . . ?
C02G C03E H03P 109.5 . . ?
C02G C03E H03Q 109.5 . . ?
C02G C03E H03R 109.5 . . ?
H03P C03E H03Q 109.5 . . ?
H03P C03E H03R 109.5 . . ?
H03Q C03E H03R 109.5 . . ?
C02Q C03F H03S 120.1 . . ?
C02Q C03F C03X 119.9(6) . . ?
C03X C03F H03S 120.1 . . ?
C03C C03H C03S 123.5(5) . . ?
C03R C03H C03C 117.4(5) . . ?
C03R C03H C03S 119.1(5) . . ?
C56 C03I H03T 117.2 . . ?
C03S C03I C56 125.5(6) . . ?
C03S C03I H03T 117.2 . . ?
C02A C03J H03U 109.5 . . ?
C02A C03J H03V 109.5 . . ?
C02A C03J H03W 109.5 . . ?
H03U C03J H03V 109.5 . . ?
H03U C03J H03W 109.5 . . ?
H03V C03J H03W 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C02G C03M H03X 109.5 . . ?
C02G C03M H03Y 109.5 . . ?
C02G C03M H 109.5 . . ?
H03X C03M H03Y 109.5 . . ?
H03X C03M H 109.5 . . ?
H03Y C03M H 109.5 . . ?
N1 C89 C31 177.8(14) . . ?
C031 C03O H03Z 109.5 . . ?
C031 C03O HA 109.5 . . ?
C031 C03O HB 109.5 . . ?
H03Z C03O HA 109.5 . . ?
H03Z C03O HB 109.5 . . ?
HA C03O HB 109.5 . . ?
C02A C03P H03 109.5 . . ?
C02A C03P HC 109.5 . . ?
C02A C03P HD 109.5 . . ?
H03 C03P HC 109.5 . . ?
H03 C03P HD 109.5 . . ?
HC C03P HD 109.5 . . ?
C02T C82 H82A 109.5 . . ?
C02T C82 H82B 109.5 . . ?
C02T C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C03H C03R H1 119.2 . . ?
C1F C03R C03H 121.7(5) . . ?
C1F C03R H1 119.2 . . ?
C03H C03S H2 117.8 . . ?
C03I C03S C03H 124.5(6) . . ?
C03I C03S H2 117.8 . . ?
C69 C03T H3 116.3 . . ?
C045 C03T C69 127.4(8) . . ?
C045 C03T H3 116.3 . . ?
O00D C77 H77A 110.5 . . ?
O00D C77 H77B 110.5 . . ?
O00D C77 C54 106.2(7) . . ?
H77A C77 H77B 108.7 . . ?
C54 C77 H77A 110.5 . . ?
C54 C77 H77B 110.5 . . ?
C03F C03X C045 121.1(6) . . ?
C04H C03X C03F 119.9(5) . . ?
C04H C03X C045 119.0(6) . . ?
C04N O03Y C41 117.8(5) . . ?
C76 C74 H74A 109.5 . . ?
C76 C74 H74B 109.5 . . ?
C76 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C04B C041 C03D 110.6(5) . . ?
C04B C041 C5 106.4(6) . . ?
C04B C041 C11 106.4(5) . . ?
C5 C041 C03D 108.7(6) . . ?
C5 C041 C11 112.4(5) . . ?
C11 C041 C03D 112.2(4) . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C1Z C87 H87A 109.5 . . ?
C1Z C87 H87B 109.5 . . ?
C1Z C87 H87C 109.5 . . ?
C03T C045 C03X 127.1(6) . . ?
C03T C045 H045 116.5 . . ?
C03X C045 H045 116.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C021 C048 H04A 109.5 . . ?
C021 C048 H04B 109.5 . . ?
C021 C048 H04C 109.5 . . ?
H04A C048 H04B 109.5 . . ?
H04A C048 H04C 109.5 . . ?
H04B C048 H04C 109.5 . . ?
C033 C81 H81A 109.5 . . ?
C033 C81 H81B 109.5 . . ?
C033 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C041 C04B H04D 109.5 . . ?
C041 C04B H04E 109.5 . . ?
C041 C04B H04F 109.5 . . ?
H04D C04B H04E 109.5 . . ?
H04D C04B H04F 109.5 . . ?
H04E C04B H04F 109.5 . . ?
C021 C04C H04G 109.5 . . ?
C021 C04C H04H 109.5 . . ?
C021 C04C H04I 109.5 . . ?
H04G C04C H04H 109.5 . . ?
H04G C04C H04I 109.5 . . ?
H04H C04C H04I 109.5 . . ?
C02T C84 H84A 109.5 . . ?
C02T C84 H84B 109.5 . . ?
C02T C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H04J C04F H04K 108.7 . . ?
O1 C04F H04J 110.6 . . ?
O1 C04F H04K 110.6 . . ?
O1 C04F C40A 105.8(8) . . ?
C40A C04F H04J 110.6 . . ?
C40A C04F H04K 110.6 . . ?
O C04G H04L 110.3 . . ?
O C04G H04M 110.3 . . ?
O C04G C40B 107.1(6) . . ?
H04L C04G H04M 108.5 . . ?
C40B C04G H04L 110.3 . . ?
C40B C04G H04M 110.3 . . ?
C03X C04H H04N 120.3 . . ?
C03X C04H C37 119.4(6) . . ?
C37 C04H H04N 120.3 . . ?
C02T C83 H83A 109.5 . . ?
C02T C83 H83B 109.5 . . ?
C02T C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C033 C79 H79A 109.5 . . ?
C033 C79 H79B 109.5 . . ?
C033 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C021 C04K H04O 109.5 . . ?
C021 C04K H04P 109.5 . . ?
C021 C04K H04Q 109.5 . . ?
H04O C04K H04P 109.5 . . ?
H04O C04K H04Q 109.5 . . ?
H04P C04K H04Q 109.5 . . ?
C72 C04L H04R 119.5 . . ?
C36 C04L C72 120.9(8) . . ?
C36 C04L H04R 119.5 . . ?
C39 O04M C04Y 131.0(10) . . ?
O03Y C04N C04O 110.6(6) . . ?
O03Z C04N O03Y 122.7(7) . . ?
O03Z C04N C04O 126.7(6) . . ?
O0 C04O C04N 110.6(6) . . ?
O0 C04O H04S 109.5 . . ?
O0 C04O H04T 109.5 . . ?
C04N C04O H04S 109.5 . . ?
C04N C04O H04T 109.5 . . ?
H04S C04O H04T 108.1 . . ?
C041 C5 H5A 109.5 . . ?
C041 C5 H5B 109.5 . . ?
C041 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H04U C04R H04V 107.5 . . ?
C39 C04R H04U 108.5 . . ?
C39 C04R H04V 108.5 . . ?
O2 C04R H04U 108.5 . . ?
O2 C04R H04V 108.5 . . ?
O2 C04R C39 115.0(8) . . ?
C38 C04S H04W 116.1 . . ?
C38 C04S C44 127.7(9) . . ?
C44 C04S H04W 116.1 . . ?
C77 C54 H54A 109.5 . . ?
C77 C54 H54B 109.5 . . ?
C77 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Cl C04X H04Z 104.5 . . ?
Cl2 C04X Cl 111.0(7) . . ?
Cl2 C04X H04Z 104.5 . . ?
Cl1 C04X Cl 106.7(7) . . ?
Cl1 C04X Cl2 123.7(7) . . ?
Cl1 C04X H04Z 104.5 . . ?
O04M C04Y H04X 107.2 . . ?
O04M C04Y H04Y 107.2 . . ?
O04M C04Y C52 120.5(11) . . ?
H04X C04Y H04Y 106.8 . . ?
C52 C04Y H04X 107.2 . . ?
C52 C04Y H04Y 107.2 . . ?
C32 C33 C34 118.6(7) . . ?
C32 C33 C36 118.3(7) . . ?
C36 C33 C34 123.1(7) . . ?
C33 C34 H34 117.0 . . ?
C35 C34 C33 125.9(8) . . ?
C35 C34 H34 117.0 . . ?
C33 C32 H32 119.7 . . ?
C64 C32 C33 120.6(8) . . ?
C64 C32 H32 119.7 . . ?
C04L C36 C33 119.6(7) . . ?
C04L C36 H36 120.2 . . ?
C33 C36 H36 120.2 . . ?
C34 C35 H35 115.7 . . ?
C34 C35 C1K 128.7(9) . . ?
C1K C35 H35 115.7 . . ?
C04H C37 H37 120.0 . . ?
C04H C37 C1N 120.0(6) . . ?
C1N C37 H37 120.0 . . ?
C04S C38 H38 115.2 . . ?
C04S C38 C1A 129.6(12) . . ?
C1A C38 H38 115.2 . . ?
O03Y C41 H41A 109.0 . . ?
O03Y C41 H41B 109.0 . . ?
O03Y C41 C40 112.9(6) . . ?
H41A C41 H41B 107.8 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
O04M C39 C04R 117.4(8) . . ?
O40 C39 O04M 124.7(10) . . ?
O40 C39 C04R 117.7(9) . . ?
C02S O1 C04F 116.3(7) . . ?
C04G C40B H40A 109.5 . . ?
C04G C40B H40B 109.5 . . ?
C04G C40B H40C 109.5 . . ?
H40A C40B H40B 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
C55 C44 C04S 120.9(6) . . ?
C55 C44 C43 120.0 . . ?
C43 C44 C04S 119.0(6) . . ?
C44 C55 H55 120.0 . . ?
C44 C55 C63 120.0 . . ?
C63 C55 H55 120.0 . . ?
C55 C63 H63 120.0 . . ?
C55 C63 C63B 120.0 . . ?
C63B C63 H63 120.0 . . ?
C63 C63B C027 118.5(5) . . ?
C42 C63B C027 121.4(5) . . ?
C42 C63B C63 120.0 . . ?
C63B C42 H42 120.0 . . ?
C43 C42 C63B 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C021 C46 H46A 109.5 . . ?
C021 C46 H46B 109.5 . . ?
C021 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C021 C45 H45A 109.5 . . ?
C021 C45 H45B 109.5 . . ?
C021 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C021 C47 H47A 109.5 . . ?
C021 C47 H47B 109.5 . . ?
C021 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C03D C48 C0 108.6(7) . . ?
C03D C48 C49 112.2(9) . . ?
C49 C48 C0 111.0(7) . . ?
C13 C48 C0 109.6(8) . . ?
C13 C48 C03D 109.1(9) . . ?
C13 C48 C49 106.3(11) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C04Y C52 H52A 109.5 . . ?
C04Y C52 H52B 109.5 . . ?
C04Y C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C78 C53 H53A 109.5 . . ?
C78 C53 H53B 109.5 . . ?
C78 C53 H53C 109.5 . . ?
C12A C9A C10 120.0(7) . . ?
C5A C9A C10 121.2(8) . . ?
C5A C9A C12A 118.5(7) . . ?
C9A C12A H12A 118.8 . . ?
C11 C12A C9A 122.3(6) . . ?
C11 C12A H12A 118.8 . . ?
C12A C11 C041 121.2(5) . . ?
C12A C11 C13A 117.3(5) . . ?
C13A C11 C041 121.5(5) . . ?
C11 C13A H13A 118.2 . . ?
C11 C13A C11A 123.7(5) . . ?
C11A C13A H13A 118.2 . . ?
C13A C11A C9 119.9(6) . . ?
C13A C11A C5A 116.5(6) . . ?
C5A C11A C9 123.5(6) . . ?
C6 C12 C11B 112.8(8) . . ?
C6 C12 H12C 109.0 . . ?
C6 C12 H12D 109.0 . . ?
C11B C12 H12C 109.0 . . ?
C11B C12 H12D 109.0 . . ?
H12C C12 H12D 107.8 . . ?
C9A C5A C11A 121.4(7) . . ?
O2 C5A C9A 125.1(9) . . ?
O2 C5A C11A 113.1(8) . . ?
C48 C13 H13C 109.5 . . ?
C48 C13 H13D 109.5 . . ?
C48 C13 H13E 109.5 . . ?
H13C C13 H13D 109.5 . . ?
H13C C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
C57 C1A C38 120.2(9) . . ?
C1E C1A C57 119.0(9) . . ?
C1E C1A C38 120.8(9) . . ?
C56 C1B H1B 119.2 . . ?
C1C C1B C56 121.5(5) . . ?
C1C C1B H1B 119.2 . . ?
C1B C1C H1C 120.3 . . ?
C1G C1C C1B 119.5(5) . . ?
C1G C1C H1C 120.3 . . ?
C60 C1D H1D 119.6 . . ?
C60 C1D C1G 120.9(4) . . ?
C1G C1D H1D 119.6 . . ?
C59 C1E H1E 119.5 . . ?
C1A C1E C59 121.1(8) . . ?
C1A C1E H1E 119.5 . . ?
C02Z C63A C027 119.0(5) . . ?
C02Z C63A C1F 117.8(5) . . ?
C1F C63A C027 122.8(4) . . ?
C03R C1F C63A 120.3(5) . . ?
C03R C1F H1F 119.8 . . ?
C63A C1F H1F 119.8 . . ?
C72 C64 H64 119.0 . . ?
C32 C64 C72 122.1(8) . . ?
C32 C64 H64 119.0 . . ?
C1C C1G C01Q 120.1(4) . . ?
C1C C1G C1D 119.6(4) . . ?
C1D C1G C01Q 119.8(4) . . ?
C1I C1H C01I 123.7(4) . . ?
C1M C1H C01I 116.7(3) . . ?
C1M C1H C1I 119.5(4) . . ?
C1H C1I H1I 120.1 . . ?
C1J C1I C1H 119.8(6) . . ?
C1J C1I H1I 120.1 . . ?
C1I C1J H1J 119.3 . . ?
C1I C1J C1K 121.3(7) . . ?
C1K C1J H1J 119.3 . . ?
C1J C1K C35 123.7(8) . . ?
C1J C1K C1L 117.8(7) . . ?
C1L C1K C35 118.5(7) . . ?
C1K C1L H1L 119.6 . . ?
C1M C1L C1K 120.7(7) . . ?
C1M C1L H1L 119.6 . . ?
C1H C1M H1M 119.7 . . ?
C1L C1M C1H 120.7(6) . . ?
C1L C1M H1M 119.7 . . ?
C02Q C1N C029 118.8(6) . . ?
C02Q C1N C37 119.3(6) . . ?
C37 C1N C029 121.8(6) . . ?
H1OA C1O H1OB 109.5 . . ?
H1OA C1O H1OC 109.5 . . ?
H1OB C1O H1OC 109.5 . . ?
C1R C1O H1OA 109.5 . . ?
C1R C1O H1OB 109.5 . . ?
C1R C1O H1OC 109.5 . . ?
H1PA C1P H1PB 109.5 . . ?
H1PA C1P H1PC 109.5 . . ?
H1PB C1P H1PC 109.5 . . ?
C1R C1P H1PA 109.5 . . ?
C1R C1P H1PB 109.5 . . ?
C1R C1P H1PC 109.5 . . ?
H1QA C1Q H1QB 109.5 . . ?
H1QA C1Q H1QC 109.5 . . ?
H1QB C1Q H1QC 109.5 . . ?
C1R C1Q H1QA 109.5 . . ?
C1R C1Q H1QB 109.5 . . ?
C1R C1Q H1QC 109.5 . . ?
C29 C1R C1Q 111.0(7) . . ?
C1O C1R C29 111.1(8) . . ?
C1O C1R C1P 110.6(8) . . ?
C1O C1R C1Q 107.0(9) . . ?
C1P C1R C29 106.4(7) . . ?
C1P C1R C1Q 110.8(8) . . ?
O00D C78 C53 106.0(9) . . ?
O00D C78 H78A 110.5 . . ?
O00D C78 H78B 110.5 . . ?
C53 C78 H78A 110.5 . . ?
C53 C78 H78B 110.5 . . ?
H78A C78 H78B 108.7 . . ?
C04F C40A H40D 109.5 . . ?
C04F C40A H40E 109.5 . . ?
C04F C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C5A O2 C04R 113.4(10) . . ?
C41 C40 H40G 109.5 . . ?
C41 C40 H40H 109.5 . . ?
C41 C40 H40I 109.5 . . ?
H40G C40 H40H 109.5 . . ?
H40G C40 H40I 109.5 . . ?
H40H C40 H40I 109.5 . . ?
C033 C1S H1SA 109.5 . . ?
C033 C1S H1SB 109.5 . . ?
C033 C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C033 C1T H1TA 109.5 . . ?
C033 C1T H1TB 109.5 . . ?
C033 C1T H1TC 109.5 . . ?
H1TA C1T H1TB 109.5 . . ?
H1TA C1T H1TC 109.5 . . ?
H1TB C1T H1TC 109.5 . . ?
C033 C1U H1UA 109.5 . . ?
C033 C1U H1UB 109.5 . . ?
C033 C1U H1UC 109.5 . . ?
H1UA C1U H1UB 109.5 . . ?
H1UA C1U H1UC 109.5 . . ?
H1UB C1U H1UC 109.5 . . ?
C02T C1V H1VA 109.5 . . ?
C02T C1V H1VB 109.5 . . ?
C02T C1V H1VC 109.5 . . ?
H1VA C1V H1VB 109.5 . . ?
H1VA C1V H1VC 109.5 . . ?
H1VB C1V H1VC 109.5 . . ?
C02T C1W H1WA 109.5 . . ?
C02T C1W H1WB 109.5 . . ?
C02T C1W H1WC 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
C02T C1X H1XA 109.5 . . ?
C02T C1X H1XB 109.5 . . ?
C02T C1X H1XC 109.5 . . ?
H1XA C1X H1XB 109.5 . . ?
H1XA C1X H1XC 109.5 . . ?
H1XB C1X H1XC 109.5 . . ?
H1YA C1Y H1YB 109.5 . . ?
H1YA C1Y H1YC 109.5 . . ?
H1YB C1Y H1YC 109.5 . . ?
C1Z C1Y H1YA 109.5 . . ?
C1Z C1Y H1YB 109.5 . . ?
C1Z C1Y H1YC 109.5 . . ?
C02D C1Z C87 109.0(6) . . ?
C02D C1Z C2B 110.4(6) . . ?
C87 C1Z C2B 103.4(8) . . ?
C1Y C1Z C02D 112.0(6) . . ?
C1Y C1Z C87 118.0(8) . . ?
C1Y C1Z C2B 103.3(8) . . ?
C86 C2A H2AA 109.5 . . ?
C86 C2A H2AB 109.5 . . ?
C86 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1Z C2B H2BA 109.5 . . ?
C1Z C2B H2BB 109.5 . . ?
C1Z C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
N0 C2C C31 178.4(12) . . ?

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 C19 C00T C24 176.4(2) . . . . ?
O001 C19 C00T C26 -7.5(4) . . . . ?
O001 C01I C1H C1I -5.1(7) . . . . ?
O001 C01I C1H C1M 179.3(5) . . . . ?
O002 C1 C2 C00V -9.3(4) . . . . ?
O002 C1 C2 C01R 173.6(2) . . . . ?
O002 C1 C00X C4 10.6(4) . . . . ?
O002 C1 C00X C026 -173.9(3) . . . . ?
O002 C01K C01M O009 -13.3(5) . . . . ?
O002 C01K C01M O00B 164.7(3) . . . . ?
O003 C14 C18 C00S 11.4(4) . . . . ?
O003 C14 C18 C013 -171.4(2) . . . . ?
O003 C14 C00Z C21 -11.8(4) . . . . ?
O003 C14 C00Z C23 171.7(2) . . . . ?
O003 C027 C63B C63 -50.8(6) . . . . ?
O003 C027 C63B C42 131.3(4) . . . . ?
O003 C027 C63A C02Z 146.1(5) . . . . ?
O003 C027 C63A C1F -40.5(6) . . . . ?
O004 C17 C00W C21 9.0(4) . . . . ?
O004 C17 C00W C27 -176.5(2) . . . . ?
O004 C020 C02M O00D 179.4(3) . . . . ?
O004 C020 C02M O00G -0.2(6) . . . . ?
O005 C3 C011 C4 -4.4(4) . . . . ?
O005 C3 C011 C01Z 179.2(2) . . . . ?
O005 C3 C7 C10 2.6(4) . . . . ?
O005 C3 C7 C02I 180.0(3) . . . . ?
O005 C01Q C1G C1C 6.9(6) . . . . ?
O005 C01Q C1G C1D -164.7(4) . . . . ?
O006 C00H C00J C00V 8.7(4) . . . . ?
O006 C00H C00J C012 -172.8(2) . . . . ?
O006 C00H C6 C8 173.3(3) . . . . ?
O006 C00H C6 C9 -6.2(5) . . . . ?
O006 C00H C6 C12 -17.0(7) . . . . ?
O006 C029 C72 C04L -66.7(8) . . . . ?
O006 C029 C72 C64 113.0(7) . . . . ?
O006 C029 C1N C02Q 137.4(6) . . . . ?
O006 C029 C1N C37 -46.2(7) . . . . ?
O007 C20 C016 C26 8.7(4) . . . . ?
O007 C20 C016 C28 -176.8(2) . . . . ?
O007 C02F C02S O00A -6.7(6) . . . . ?
O007 C02F C02S O -174.3(4) . . . . ?
O007 C02F C02S O1 147.6(5) . . . . ?
O0 C5B C9B C10 2.4(18) . . . . ?
O0 C5B C9B C12B -175.9(13) . . . . ?
O0 C5B C11B C13B 172.6(14) . . . . ?
O0 C5B C11B C12 -3(2) . . . . ?
O00A C02S O C04G 11.7(9) . . . . ?
O00A C02S O1 C04F -16.6(10) . . . . ?
C1 O002 C01K C01M 114.4(3) . . . . ?
C1 C2 C00V C00J -97.8(3) . . . . ?
C1 C2 C01R C02D 1.4(5) . . . . ?
C1 C00X C4 C011 95.7(3) . . . . ?
C1 C00X C026 C02D -0.9(5) . . . . ?
C00H O006 C029 C72 169.3(5) . . . . ?
C00H O006 C029 C1N 164.4(4) . . . . ?
C00H C00J C00V C2 103.1(3) . . . . ?
C00H C00J C012 C01U -2.2(4) . . . . ?
C00H C6 C8 C01U 1.1(5) . . . . ?
C00H C6 C9 C11A -103.5(5) . . . . ?
C00H C6 C12 C11B -91.5(7) . . . . ?
C14 O003 C027 C63B 164.3(5) . . . . ?
C14 O003 C027 C63A 155.8(3) . . . . ?
C14 C18 C00S C15 97.0(3) . . . . ?
C14 C18 C013 C25 -2.7(4) . . . . ?
C14 C00Z C21 C00W -98.0(3) . . . . ?
C14 C00Z C23 C25 2.2(4) . . . . ?
C00J C00H C6 C8 -5.8(4) . . . . ?
C00J C00H C6 C9 174.6(4) . . . . ?
C00J C00H C6 C12 163.8(6) . . . . ?
C00J C012 C01U C8 -2.4(5) . . . . ?
C00J C012 C01U C02T 179.1(3) . . . . ?
C00K C16 C19 O001 4.4(4) . . . . ?
C00K C16 C19 C00T -175.4(2) . . . . ?
C00K C16 C010 C22 178.5(3) . . . . ?
C00K C00N C17 O004 -5.4(4) . . . . ?
C00K C00N C17 C00W 170.8(2) . . . . ?
C00K C00N C014 C29 -175.9(3) . . . . ?
C15 C20 C016 C26 -168.4(2) . . . . ?
C15 C20 C016 C28 6.1(4) . . . . ?
C15 C015 C30 C28 2.2(5) . . . . ?
C15 C015 C30 C02G -176.3(3) . . . . ?
C16 C00K C00N C17 -100.9(3) . . . . ?
C16 C00K C00N C014 75.7(3) . . . . ?
C16 C19 C00T C24 -3.8(4) . . . . ?
C16 C19 C00T C26 172.3(2) . . . . ?
C16 C010 C22 C24 -2.2(4) . . . . ?
C16 C010 C22 C02A 176.0(3) . . . . ?
C00N C00K C16 C19 91.0(3) . . . . ?
C00N C00K C16 C010 -88.0(3) . . . . ?
C00N C17 C00W C21 -167.4(2) . . . . ?
C00N C17 C00W C27 7.2(4) . . . . ?
C00N C014 C29 C27 2.5(4) . . . . ?
C00N C014 C29 C76 -178.5(6) . . . . ?
C00N C014 C29 C1R -178.5(6) . . . . ?
C17 O004 C020 C02M -86.2(3) . . . . ?
C17 C00N C014 C29 0.9(4) . . . . ?
C17 C00W C21 C00Z 99.4(3) . . . . ?
C17 C00W C27 C29 -3.7(4) . . . . ?
C18 C14 C00Z C21 168.9(2) . . . . ?
C18 C14 C00Z C23 -7.7(4) . . . . ?
C18 C013 C25 C23 -2.6(4) . . . . ?
C18 C013 C25 C021 177.2(3) . . . . ?
C19 O001 C01I C66 174.0(3) . . . . ?
C19 O001 C01I C1H 175.6(2) . . . . ?
C19 C16 C010 C22 -0.6(4) . . . . ?
C19 C00T C24 C22 0.8(4) . . . . ?
C19 C00T C26 C016 -91.4(3) . . . . ?
C20 O007 C02F C02S 118.0(3) . . . . ?
C20 C15 C00S C18 -100.9(3) . . . . ?
C20 C15 C015 C30 0.7(4) . . . . ?
C20 C016 C26 C00T 101.0(3) . . . . ?
C20 C016 C28 C30 -3.1(4) . . . . ?
C00S C15 C20 O007 -5.0(4) . . . . ?
C00S C15 C20 C016 172.1(2) . . . . ?
C00S C15 C015 C30 -176.4(3) . . . . ?
C00S C18 C013 C25 174.6(3) . . . . ?
C2 C1 C00X C4 -167.9(3) . . . . ?
C2 C1 C00X C026 7.6(4) . . . . ?
C2 C01R C02D C026 5.0(5) . . . . ?
C2 C01R C02D C86 -169.4(4) . . . . ?
C2 C01R C02D C1Z 173.2(5) . . . . ?
C00V C00J C012 C01U 176.3(3) . . . . ?
C00V C2 C01R C02D -175.7(3) . . . . ?
C00W C27 C29 C014 -1.0(4) . . . . ?
C00W C27 C29 C76 179.9(6) . . . . ?
C00W C27 C29 C1R 179.9(6) . . . . ?
C00X C1 C2 C00V 169.2(2) . . . . ?
C00X C1 C2 C01R -7.9(4) . . . . ?
C00X C026 C02D C01R -5.2(5) . . . . ?
C00X C026 C02D C86 168.9(4) . . . . ?
C00X C026 C02D C1Z -174.1(5) . . . . ?
C3 O005 C01Q C65 168.2(2) . . . . ?
C3 O005 C01Q C1G 172.6(3) . . . . ?
C3 C011 C4 C00X -95.5(3) . . . . ?
C3 C011 C01Z C02P 1.8(5) . . . . ?
C3 C7 C10 C9B 98.7(7) . . . . ?
C3 C7 C10 C9A 96.4(5) . . . . ?
C3 C7 C02I C02P -0.1(5) . . . . ?
C00Z C14 C18 C00S -169.2(2) . . . . ?
C00Z C14 C18 C013 8.0(4) . . . . ?
C00Z C23 C25 C013 2.9(4) . . . . ?
C00Z C23 C25 C021 -177.0(3) . . . . ?
C010 C16 C19 O001 -176.5(2) . . . . ?
C010 C16 C19 C00T 3.7(4) . . . . ?
C010 C22 C24 C00T 2.1(4) . . . . ?
C010 C22 C02A C03A -111.5(4) . . . . ?
C010 C22 C02A C03J 131.5(4) . . . . ?
C010 C22 C02A C03P 9.3(5) . . . . ?
C011 C3 C7 C10 -175.3(3) . . . . ?
C011 C3 C7 C02I 2.0(4) . . . . ?
C011 C01Z C02P C02I 0.0(5) . . . . ?
C011 C01Z C02P C033 -177.5(3) . . . . ?
C012 C00J C00V C2 -75.4(3) . . . . ?
C012 C01U C02T C82 -57.3(8) . . . . ?
C012 C01U C02T C84 153.3(6) . . . . ?
C012 C01U C02T C83 39.5(5) . . . . ?
C012 C01U C02T C1V -72.6(6) . . . . ?
C012 C01U C02T C1W 64.8(6) . . . . ?
C012 C01U C02T C1X -174.5(6) . . . . ?
C013 C18 C00S C15 -80.2(3) . . . . ?
C013 C25 C021 C048 -1.8(5) . . . . ?
C013 C25 C021 C04C 123.5(4) . . . . ?
C013 C25 C021 C04K -115.1(4) . . . . ?
C013 C25 C021 C46 -176.4(8) . . . . ?
C013 C25 C021 C45 -50.3(8) . . . . ?
C013 C25 C021 C47 71.4(7) . . . . ?
C014 C00N C17 O004 177.9(2) . . . . ?
C014 C00N C17 C00W -5.9(4) . . . . ?
C014 C29 C76 C73 -118.1(7) . . . . ?
C014 C29 C76 C75 1.4(11) . . . . ?
C014 C29 C76 C74 123.4(6) . . . . ?
C014 C29 C1R C1O -136.7(7) . . . . ?
C014 C29 C1R C1P 102.9(7) . . . . ?
C014 C29 C1R C1Q -17.7(10) . . . . ?
C015 C15 C20 O007 177.9(2) . . . . ?
C015 C15 C20 C016 -4.9(4) . . . . ?
C015 C15 C00S C18 76.2(3) . . . . ?
C015 C30 C02G C037 -35.6(5) . . . . ?
C015 C30 C02G C03E -155.8(4) . . . . ?
C015 C30 C02G C03M 83.5(4) . . . . ?
C016 C28 C30 C015 -0.9(5) . . . . ?
C016 C28 C30 C02G 177.6(3) . . . . ?
C21 C00W C27 C29 171.0(3) . . . . ?
C21 C00Z C23 C25 -174.5(3) . . . . ?
C23 C00Z C21 C00W 78.6(3) . . . . ?
C23 C25 C021 C048 178.1(4) . . . . ?
C23 C25 C021 C04C -56.7(5) . . . . ?
C23 C25 C021 C04K 64.8(4) . . . . ?
C23 C25 C021 C46 3.4(9) . . . . ?
C23 C25 C021 C45 129.5(8) . . . . ?
C23 C25 C021 C47 -108.8(7) . . . . ?
C65 C59 C1E C1A 1.9(11) . . . . ?
C65 C58 C57 C1A -4.6(18) . . . . ?
C24 C00T C26 C016 84.6(3) . . . . ?
C24 C22 C02A C03A 66.6(4) . . . . ?
C24 C22 C02A C03J -50.3(5) . . . . ?
C24 C22 C02A C03P -172.5(4) . . . . ?
C4 C00X C026 C02D 174.7(3) . . . . ?
C4 C011 C01Z C02P -174.7(3) . . . . ?
C26 C00T C24 C22 -175.3(3) . . . . ?
C26 C016 C28 C30 171.6(3) . . . . ?
C27 C00W C21 C00Z -75.1(3) . . . . ?
C27 C29 C76 C73 60.9(9) . . . . ?
C27 C29 C76 C75 -179.6(6) . . . . ?
C27 C29 C76 C74 -57.6(8) . . . . ?
C27 C29 C1R C1O 42.4(10) . . . . ?
C27 C29 C1R C1P -78.1(8) . . . . ?
C27 C29 C1R C1Q 161.3(6) . . . . ?
C66 C67 C68 C69 -0.9(12) . . . . ?
C66 C71 C70 C69 0.8(11) . . . . ?
C01I O001 C19 C16 88.9(3) . . . . ?
C01I O001 C19 C00T -91.3(3) . . . . ?
C01I C66 C67 C68 -175.0(6) . . . . ?
C01I C66 C71 C70 175.1(6) . . . . ?
C01I C1H C1I C1J -174.2(6) . . . . ?
C01I C1H C1M C1L 174.7(7) . . . . ?
C5B O0 C04O C04N 110.3(10) . . . . ?
C5B C9B C10 C7 -100.8(11) . . . . ?
C5B C9B C12B C0 4.2(15) . . . . ?
C5B C11B C13B C0 0.3(14) . . . . ?
C5B C11B C12 C6 94.4(12) . . . . ?
C01K O002 C1 C2 -109.5(3) . . . . ?
C01K O002 C1 C00X 72.0(3) . . . . ?
C28 C016 C26 C00T -73.5(3) . . . . ?
C28 C30 C02G C037 145.9(4) . . . . ?
C28 C30 C02G C03E 25.7(5) . . . . ?
C28 C30 C02G C03M -95.0(4) . . . . ?
C01M O00B C031 C03O -96.5(4) . . . . ?
C6 C00H C00J C00V -172.2(2) . . . . ?
C6 C00H C00J C012 6.4(4) . . . . ?
C6 C8 C01U C012 3.0(5) . . . . ?
C6 C8 C01U C02T -178.5(3) . . . . ?
C6 C9 C11A C13A -81.4(6) . . . . ?
C6 C9 C11A C5A 93.3(8) . . . . ?
C7 C3 C011 C4 173.6(2) . . . . ?
C7 C3 C011 C01Z -2.8(4) . . . . ?
C7 C10 C9A C12A 81.3(7) . . . . ?
C7 C10 C9A C5A -93.0(8) . . . . ?
C7 C02I C02P C01Z -0.9(5) . . . . ?
C7 C02I C02P C033 176.6(3) . . . . ?
C01Q O005 C3 C011 -93.5(3) . . . . ?
C01Q O005 C3 C7 88.4(3) . . . . ?
C01Q C65 C59 C1E -179.4(5) . . . . ?
C01Q C65 C58 C57 179.7(8) . . . . ?
C01R C2 C00V C00J 79.2(3) . . . . ?
C01R C02D C86 C85 -61.1(6) . . . . ?
C01R C02D C86 C88 61.0(7) . . . . ?
C01R C02D C86 C2A -172.4(5) . . . . ?
C01R C02D C1Z C87 139.0(7) . . . . ?
C01R C02D C1Z C1Y 6.5(10) . . . . ?
C01R C02D C1Z C2B -108.0(7) . . . . ?
C8 C6 C9 C11A 77.0(6) . . . . ?
C8 C6 C12 C11B 78.6(8) . . . . ?
C8 C01U C02T C82 124.3(8) . . . . ?
C8 C01U C02T C84 -25.1(7) . . . . ?
C8 C01U C02T C83 -138.9(5) . . . . ?
C8 C01U C02T C1V 108.9(6) . . . . ?
C8 C01U C02T C1W -113.7(6) . . . . ?
C8 C01U C02T C1X 7.0(7) . . . . ?
C9B C5B C11B C13B 5.7(19) . . . . ?
C9B C5B C11B C12 -170.1(11) . . . . ?
C9B C12B C0 C13B 1.6(12) . . . . ?
C9B C12B C0 C48 177.7(8) . . . . ?
C59 C65 C01Q O005 -175.08(16) . . . . ?
C59 C65 C58 C57 9.8(15) . . . . ?
C10 C7 C02I C02P 177.3(3) . . . . ?
C10 C9B C12B C0 -174.2(9) . . . . ?
C10 C9A C12A C11 -174.7(6) . . . . ?
C10 C9A C5A C11A 169.9(9) . . . . ?
C10 C9A C5A O2 -16.8(15) . . . . ?
C01Z C011 C4 C00X 80.9(3) . . . . ?
C01Z C02P C033 C80 73.0(7) . . . . ?
C01Z C02P C033 C81 -30.3(6) . . . . ?
C01Z C02P C033 C79 -145.5(6) . . . . ?
C01Z C02P C033 C1S -179.1(5) . . . . ?
C01Z C02P C033 C1T 81.2(7) . . . . ?
C01Z C02P C033 C1U -55.7(6) . . . . ?
C020 O004 C17 C00N -66.1(3) . . . . ?
C020 O004 C17 C00W 117.6(3) . . . . ?
C67 C66 C01I O001 -2.4(7) . . . . ?
C67 C66 C71 C70 -3.4(11) . . . . ?
C58 C65 C01Q O005 14.9(8) . . . . ?
C58 C65 C59 C1E -8.5(9) . . . . ?
C58 C57 C1A C38 176.6(10) . . . . ?
C58 C57 C1A C1E -2.4(16) . . . . ?
C71 C66 C01I O001 179.1(5) . . . . ?
C71 C66 C67 C68 3.5(11) . . . . ?
C71 C70 C69 C68 1.8(9) . . . . ?
C71 C70 C69 C03T -175.8(6) . . . . ?
C9 C6 C8 C01U -179.4(4) . . . . ?
C9 C11A C5A C9A -168.8(7) . . . . ?
C9 C11A C5A O2 17.2(15) . . . . ?
C026 C00X C4 C011 -79.8(3) . . . . ?
C026 C02D C86 C85 124.9(6) . . . . ?
C026 C02D C86 C88 -112.9(6) . . . . ?
C026 C02D C86 C2A 13.7(8) . . . . ?
C026 C02D C1Z C87 -52.9(8) . . . . ?
C026 C02D C1Z C1Y 174.6(7) . . . . ?
C026 C02D C1Z C2B 60.1(8) . . . . ?
C027 O003 C14 C18 77.7(3) . . . . ?
C027 O003 C14 C00Z -101.6(3) . . . . ?
C027 C63B C42 C43 177.9(8) . . . . ?
C027 C63A C1F C03R -170.0(6) . . . . ?
C11B C5B C9B C10 170.5(13) . . . . ?
C11B C5B C9B C12B -7.8(19) . . . . ?
C11B C13B C0 C12B -3.8(12) . . . . ?
C11B C13B C0 C48 -179.9(8) . . . . ?
C029 O006 C00H C00J 79.9(3) . . . . ?
C029 O006 C00H C6 -99.2(3) . . . . ?
C029 C72 C04L C36 176.7(6) . . . . ?
C029 C72 C64 C32 -178.8(7) . . . . ?
C02A C22 C24 C00T -176.2(3) . . . . ?
C02F O007 C20 C15 -113.3(3) . . . . ?
C02F O007 C20 C016 69.6(3) . . . . ?
C02F C02S O C04G 179.6(5) . . . . ?
C02F C02S O1 C04F -174.3(8) . . . . ?
C02I C7 C10 C9B -78.6(7) . . . . ?
C02I C7 C10 C9A -80.9(5) . . . . ?
C02I C02P C033 C80 -104.5(7) . . . . ?
C02I C02P C033 C81 152.2(5) . . . . ?
C02I C02P C033 C79 37.1(7) . . . . ?
C02I C02P C033 C1S 3.5(6) . . . . ?
C02I C02P C033 C1T -96.3(7) . . . . ?
C02I C02P C033 C1U 126.8(6) . . . . ?
C72 C04L C36 C33 2.9(11) . . . . ?
C57 C1A C1E C59 3.7(14) . . . . ?
C56 C60 C1D C1G -1.3(8) . . . . ?
C56 C03I C03S C03H 176.2(5) . . . . ?
C56 C1B C1C C1G 2.6(10) . . . . ?
C02M O00D C77 C54 176.0(8) . . . . ?
C02M O00D C78 C53 -123.5(12) . . . . ?
C70 C69 C68 C67 -1.7(10) . . . . ?
C70 C69 C03T C045 -8.7(10) . . . . ?
C02Q C03F C03X C045 -178.1(6) . . . . ?
C02Q C03F C03X C04H 3.3(9) . . . . ?
C69 C03T C045 C03X 173.7(6) . . . . ?
C02S O C04G C40B 83.8(7) . . . . ?
C12B C9B C10 C7 77.4(10) . . . . ?
C12B C0 C48 C03D -169.1(7) . . . . ?
C12B C0 C48 C49 -45.4(12) . . . . ?
C12B C0 C48 C13 71.8(12) . . . . ?
C68 C69 C03T C045 173.8(6) . . . . ?
C60 C56 C03I C03S -15.1(9) . . . . ?
C60 C56 C1B C1C -1.7(8) . . . . ?
C60 C1D C1G C01Q 173.7(4) . . . . ?
C60 C1D C1G C1C 2.2(8) . . . . ?
C02Z C03C C03H C03R 1.1(8) . . . . ?
C02Z C03C C03H C03S -178.5(5) . . . . ?
C02Z C63A C1F C03R 3.5(8) . . . . ?
C031 O00B C01M O009 1.3(6) . . . . ?
C031 O00B C01M C01K -176.7(3) . . . . ?
C13B C11B C12 C6 -81.5(10) . . . . ?
C13B C0 C48 C03D 6.8(10) . . . . ?
C13B C0 C48 C49 130.6(10) . . . . ?
C13B C0 C48 C13 -112.3(10) . . . . ?
C03C C02Z C63A C027 170.6(6) . . . . ?
C03C C02Z C63A C1F -3.2(8) . . . . ?
C03C C03H C03R C1F -0.7(8) . . . . ?
C03C C03H C03S C03I -21.7(8) . . . . ?
C03D C041 C11 C12A -130.4(6) . . . . ?
C03D C041 C11 C13A 48.6(7) . . . . ?
C03F C02Q C1N C029 167.8(6) . . . . ?
C03F C02Q C1N C37 -8.7(11) . . . . ?
C03F C03X C045 C03T -14.4(10) . . . . ?
C03F C03X C04H C37 -3.6(9) . . . . ?
C03H C03R C1F C63A -1.6(8) . . . . ?
C03I C56 C60 C1D -178.1(5) . . . . ?
C03I C56 C1B C1C 177.4(6) . . . . ?
C03R C03H C03S C03I 158.8(6) . . . . ?
C03S C03H C03R C1F 178.9(5) . . . . ?
C03T C69 C68 C67 175.9(7) . . . . ?
C77 O00D C02M O00G -7.5(9) . . . . ?
C77 O00D C02M C020 172.9(7) . . . . ?
C03X C04H C37 C1N -2.1(9) . . . . ?
O03Y C04N C04O O0 153.5(6) . . . . ?
O03Z C04N C04O O0 -24.3(10) . . . . ?
C041 C11 C13A C11A 180.0(5) . . . . ?
C045 C03X C04H C37 177.8(5) . . . . ?
C04B C041 C11 C12A 108.5(6) . . . . ?
C04B C041 C11 C13A -72.4(6) . . . . ?
C04H C03X C045 C03T 164.2(6) . . . . ?
C04H C37 C1N C029 -168.1(5) . . . . ?
C04H C37 C1N C02Q 8.3(10) . . . . ?
C04L C72 C64 C32 0.9(13) . . . . ?
C04N O03Y C41 C40 -164.0(7) . . . . ?
C04O O0 C5B C9B -124.3(12) . . . . ?
C04O O0 C5B C11B 68.2(19) . . . . ?
C5 C041 C11 C12A -7.6(8) . . . . ?
C5 C041 C11 C13A 171.5(6) . . . . ?
C04S C38 C1A C57 -11.3(16) . . . . ?
C04S C38 C1A C1E 167.6(10) . . . . ?
C04S C44 C55 C63 177.1(7) . . . . ?
C04S C44 C43 C42 -177.1(7) . . . . ?
C04Y O04M C39 C04R 174.1(12) . . . . ?
C04Y O04M C39 O40 -11(2) . . . . ?
C33 C34 C35 C1K -173.4(7) . . . . ?
C33 C32 C64 C72 1.3(12) . . . . ?
C34 C33 C32 C64 179.9(7) . . . . ?
C34 C33 C36 C04L 178.0(7) . . . . ?
C34 C35 C1K C1J -11.3(13) . . . . ?
C34 C35 C1K C1L 166.6(8) . . . . ?
C32 C33 C34 C35 178.4(7) . . . . ?
C32 C33 C36 C04L -0.6(11) . . . . ?
C36 C33 C34 C35 -0.2(12) . . . . ?
C36 C33 C32 C64 -1.5(11) . . . . ?
C35 C1K C1L C1M -174.3(8) . . . . ?
C38 C04S C44 C55 -14.2(11) . . . . ?
C38 C04S C44 C43 162.9(8) . . . . ?
C38 C1A C1E C59 -175.3(8) . . . . ?
C41 O03Y C04N O03Z 4.9(11) . . . . ?
C41 O03Y C04N C04O -173.0(7) . . . . ?
C39 O04M C04Y C52 147.0(13) . . . . ?
C39 C04R O2 C5A -82.3(11) . . . . ?
C44 C04S C38 C1A -179.4(9) . . . . ?
C44 C55 C63 C63B 0.0 . . . . ?
C55 C44 C43 C42 0.0 . . . . ?
C55 C63 C63B C027 -177.9(8) . . . . ?
C55 C63 C63B C42 0.0 . . . . ?
C63 C63B C42 C43 0.0 . . . . ?
C63B C42 C43 C44 0.0 . . . . ?
C43 C44 C55 C63 0.0 . . . . ?
C9A C12A C11 C041 -178.1(6) . . . . ?
C9A C12A C11 C13A 2.8(8) . . . . ?
C9A C5A O2 C04R -58.9(15) . . . . ?
C12A C9A C5A C11A -4.4(13) . . . . ?
C12A C9A C5A O2 168.8(12) . . . . ?
C12A C11 C13A C11A -0.9(8) . . . . ?
C11 C13A C11A C9 171.7(5) . . . . ?
C11 C13A C11A C5A -3.4(9) . . . . ?
C13A C11A C5A C9A 6.1(12) . . . . ?
C13A C11A C5A O2 -167.9(9) . . . . ?
C11A C5A O2 C04R 114.8(10) . . . . ?
C12 C6 C8 C01U -169.8(6) . . . . ?
C12 C11B C13B C0 176.2(8) . . . . ?
C5A C9A C12A C11 -0.3(10) . . . . ?
C1B C56 C60 C1D 1.0(8) . . . . ?
C1B C56 C03I C03S 165.8(5) . . . . ?
C1B C1C C1G C01Q -174.3(5) . . . . ?
C1B C1C C1G C1D -2.8(9) . . . . ?
C63A C02Z C03C C03H 0.9(8) . . . . ?
C64 C72 C04L C36 -3.0(12) . . . . ?
C1H C1I C1J C1K 1.1(14) . . . . ?
C1I C1H C1M C1L -1.2(13) . . . . ?
C1I C1J C1K C35 174.3(8) . . . . ?
C1I C1J C1K C1L -3.6(12) . . . . ?
C1J C1K C1L C1M 3.8(12) . . . . ?
C1K C1L C1M C1H -1.4(13) . . . . ?
C1M C1H C1I C1J 1.3(13) . . . . ?
C1N C02Q C03F C03X 3.0(10) . . . . ?
C78 O00D C02M O00G 12.0(10) . . . . ?
C78 O00D C02M C020 -167.6(8) . . . . ?
C40A C04F O1 C02S -173.7(9) . . . . ?
O2 C04R C39 O04M 5.5(14) . . . . ?
O2 C04R C39 O40 -169.7(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1412 electrons were
found in a volume of 3636Å^3 in 1 void per unit cell.
This is consistent with the presence of 
2[CHCl3
CH3CN] per Asymmetric Unit 
which account for 312 electrons 
per unit cell.
;
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 -0.253 0.203 0.356 909.3 352.5
;



1 CHCl3
CH3CN
;
2 -0.253 0.297 -0.144 909.3 352.2
;



1 CHCl3
CH3CN
;
3 0.253 0.703 0.144 909.3 352.4
;



1 CHCl3
CH3CN
;
4 0.253 0.797 0.644 909.3 352.1
;



1 CHCl3
CH3CN
;

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3, CH3CN'
####################################################################### 
# 
# 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_li252cc_new
_database_code_depnum_ccdc_archive 'CCDC 2225312'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-12-08 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_li252cc_new         
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Crystal was too small to measure all reflections
;
_vrf_PLAT020_li252cc_new         
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.303 Report
RESPONSE: Crystal was too small to measure all reflections
;
_vrf_PLAT026_li252cc_new         
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        26% Check
RESPONSE: Crystal was too small to measure all reflections
;
_vrf_PLAT340_li252cc_new         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0123 Ang.
RESPONSE: Poor data because the only crystal was too small
;
# Added during the CSD deposition process: Thursday 08 December 2022 09:52 PM
# end Validation Reply Form

_audit_creation_date             2022-11-13
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C136 H160 O16, C4 H10 O'
_chemical_formula_sum            'C140 H170 O17'
_chemical_formula_weight         2124.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   50.315(9)
_cell_length_b                   10.1088(15)
_cell_length_c                   24.881(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.860(4)
_cell_angle_gamma                90
_cell_volume                     12286(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1153
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      14.97
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1196 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.8076.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4584
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3026
_diffrn_reflns_av_unetI/netI     0.3790
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43874
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         1.692
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2824
_reflns_number_total             10667
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         10667
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.3635
_refine_ls_R_factor_gt           0.1185
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.3140
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C01I = C024-C01I = C6-C01I = C021-C01I = C5-C01I = C1-C01I
 1.52 with sigma of 0.01
 O01G-C01K = O01M-C01K
 1.3 with sigma of 0.003
 O3-C01K = O1-C01K
 1.2 with sigma of 0.005
 O01M-C7
 1.42 with sigma of 0.01
 O5-C018 = O2-C018
 1.21 with sigma of 0.01
 O005-C018 = O01S-C018
 1.3 with sigma of 0.01
 O005-C4 = O01S-C3
 1.44 with sigma of 0.01
 C9-C01L = C12-C01L = C11-C01L = C01L-C0 = C10-C01L = C13-C01L
 1.52 with sigma of 0.01
 C5-C6
 2.55 with sigma of 0.01
 C024-C1
 2.55 with sigma of 0.01
 C01V-C012
 1.52 with sigma of 0.02
 O01O-C023 = O01O-C14
 1.45 with sigma of 0.01
 C025-C023 = C15-C14
 1.52 with sigma of 0.01
 C4-C020
 1.5 with sigma of 0.01
 C7-C01Z = C2-C022
 1.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C01V) = Uanis(C01Y) = Uanis(C01Q) = Uanis(C012)
Uanis(O01G) = Uanis(C01K) = Uanis(O1)
Uanis(O005) = Uanis(O5) = Uanis(O2)
Uanis(C13) = Uanis(C10) = Uanis(C0) = Uanis(C11) = Uanis(C12) = Uanis(C9)
Uanis(C5) = Uanis(C021) = Uanis(C6) = Uanis(C024) = Uanis(C8) = Uanis(C1)
Uanis(C4) = Uanis(O005)
4. Others
 Fixed Sof: O005(0.6) O01G(0.6) O01M(0.4) O01O(0.5) O01S(0.4) C0(0.5) H0A(0.5)
 H0B(0.5) H0C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) C01Z(0.4) H01(0.4) HD(0.4) HE(0.4) C020(0.6) H02A(0.6)
 H02B(0.6) H02C(0.6) C021(0.6) H02D(0.6) H02E(0.6) H02F(0.6) C022(0.6)
 H02G(0.6) H02H(0.6) H02I(0.6) C023(0.5) H02M(0.5) H02N(0.5) C024(0.6)
 H02J(0.6) H02K(0.6) H02L(0.6) C025(0.5) H02O(0.5) H02P(0.5) H02Q(0.5) C1(0.6)
 H1A(0.6) H1B(0.6) H1C(0.6) C2(0.6) H2A(0.6) H2B(0.6) C3(0.4) H3A(0.4) H3B(0.4)
 C4(0.6) H4A(0.6) H4B(0.6) C7(0.4) H7A(0.4) H7B(0.4) C6(0.4) H6A(0.4) H6B(0.4)
 H6C(0.4) C5(0.4) H5A(0.4) H5B(0.4) H5C(0.4) C8(0.4) H8A(0.4) H8B(0.4) H8C(0.4)
 C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
 C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) H15C(0.5) O1(0.6) O2(0.6) O3(0.4) O5(0.4) C16(0.4)
 H16A(0.4) H16B(0.4) H16C(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00V(H00E,H00F), C00X(H00G,H00H), C00Y(H00I,H00J), C013(H01A,
 H01B), C01H(H01G,H01H), C01J(H01I,H01J), C01R(H01T,H01U), C023(H02M,H02N),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C14(H14A,H14B)
5.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00C(H00C), C00D(H00D), C00K(H00K), C00L(H00L),
 C00W(H00W), C010(H010), C011(H011), C014(H014), C015(H015), C016(H016),
 C017(H017), C019(H019), C01B(H01C), C01C(H01D), C01D(H01E), C01F(H01F)
5.c Idealised Me refined as rotating group:
 C01N(H01K,H01L,H01M), C01P(H01N,H01O,H01P), C01Q(H01Q,H01R,H01S), C01T(H01V,
 H01W,H01X), C0(H0A,H0B,H0C), C01V(H01Y,H,HA), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C01Y(H01Z,HB,HC), C01Z(H01,HD,HE), C020(H02A,H02B,H02C), C021(H02D,H02E,
 H02F), C022(H02G,H02H,H02I), C024(H02J,H02K,H02L), C025(H02O,H02P,H02Q),
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C)
;
_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 0.39900(12) 0.1150(4) 0.72281(19) 0.0438(15) Uani 1 1 d . . . . .
O002 O 0.39253(14) 0.4555(5) 0.7186(2) 0.0489(16) Uani 1 1 d . . . . .
O003 O 0.41638(12) 0.2721(5) 0.83508(18) 0.0462(15) Uani 1 1 d . . . . .
O004 O 0.42209(13) 0.5956(5) 0.8242(2) 0.0518(16) Uani 1 1 d . . . . .
O005 O 0.4687(3) 0.5910(10) 0.8065(5) 0.077(2) Uani 0.6 1 d D . P A -1
C006 C 0.40721(17) 0.2225(7) 0.8792(3) 0.042(2) Uani 1 1 d . . . . .
C007 C 0.36804(19) 0.0708(6) 0.7798(3) 0.039(2) Uani 1 1 d . . . . .
C008 C 0.32661(19) 0.1967(7) 0.7057(3) 0.045(2) Uani 1 1 d . . . . .
H008 H 0.312546 0.242206 0.680071 0.054 Uiso 1 1 calc R U . . .
C009 C 0.3417(2) 0.0759(7) 0.7877(3) 0.043(2) Uani 1 1 d . . . . .
H009 H 0.338392 0.035436 0.819962 0.052 Uiso 1 1 calc R U . . .
C00A C 0.39528(17) 0.0971(7) 0.8768(3) 0.038(2) Uani 1 1 d . . . . .
C00B C 0.3470(2) 0.6085(7) 0.8684(3) 0.047(2) Uani 1 1 d . . . . .
C00C C 0.44230(17) 0.2443(7) 0.6142(3) 0.046(2) Uani 1 1 d . . . . .
H00C H 0.454367 0.170706 0.621244 0.055 Uiso 1 1 calc R U . . .
C00D C 0.3692(2) 0.5411(7) 0.9004(3) 0.044(2) Uani 1 1 d . . . . .
H00D H 0.367156 0.498068 0.933133 0.052 Uiso 1 1 calc R U . . .
C00E C 0.38289(19) 0.1420(8) 0.9641(3) 0.053(3) Uani 1 1 d . . . . .
C00F C 0.3522(2) 0.1944(7) 0.6953(3) 0.043(2) Uani 1 1 d . . . . .
C00G C 0.40757(17) 0.3054(7) 0.9233(3) 0.046(2) Uani 1 1 d . . . . .
C00H C 0.41972(19) 0.4221(8) 0.6495(3) 0.048(2) Uani 1 1 d . . . . .
C00I C 0.42962(19) 0.2766(9) 0.5597(3) 0.050(2) Uani 1 1 d . . . . .
C00J C 0.39423(19) 0.5340(7) 0.8866(3) 0.040(2) Uani 1 1 d . . . . .
C00K C 0.39552(18) 0.2651(8) 0.9654(3) 0.052(3) Uani 1 1 d . . . . .
H00K H 0.395901 0.322748 0.995777 0.062 Uiso 1 1 calc R U . . .
C00L C 0.43776(18) 0.3170(7) 0.6586(3) 0.045(2) Uani 1 1 d . . . . .
H00L H 0.447120 0.294247 0.695259 0.054 Uiso 1 1 calc R U . . .
C00M C 0.3497(2) 0.4183(8) 0.6513(3) 0.044(2) Uani 1 1 d . . . . .
C00N C 0.3197(2) 0.1367(7) 0.7514(3) 0.046(2) Uani 1 1 d . . . . .
C00O C 0.3672(2) 0.5023(8) 0.6889(3) 0.044(2) Uani 1 1 d . . . . .
C00P C 0.41719(18) 0.4487(7) 0.9214(3) 0.046(2) Uani 1 1 d . . . . .
H00A H 0.422745 0.484655 0.959431 0.055 Uiso 1 1 calc R U . . .
H00B H 0.433310 0.451387 0.905070 0.055 Uiso 1 1 calc R U . . .
C00Q C 0.46579(19) 0.2150(10) 0.8722(3) 0.048(2) Uani 1 1 d . . . . .
C00R C 0.3728(2) 0.1265(7) 0.7319(3) 0.040(2) Uani 1 1 d . . . . .
C00S C 0.3745(2) 0.6565(7) 0.8025(3) 0.043(2) Uani 1 1 d . . . . .
C00T C 0.5142(2) 0.1788(9) 0.9536(3) 0.048(2) Uani 1 1 d . . . . .
C00U C 0.3966(2) 0.5954(7) 0.8375(3) 0.045(2) Uani 1 1 d . . . . .
C00V C 0.39107(18) 0.0124(7) 0.8256(3) 0.046(2) Uani 1 1 d . . . . .
H00E H 0.386244 -0.078805 0.834166 0.055 Uiso 1 1 calc R U . . .
H00F H 0.408231 0.008687 0.812748 0.055 Uiso 1 1 calc R U . . .
C00W C 0.3245(2) 0.4672(9) 0.6228(3) 0.054(3) Uani 1 1 d . . . . .
H00W H 0.312728 0.412267 0.596530 0.064 Uiso 1 1 calc R U . . .
C00X C 0.37622(19) 0.7107(7) 0.7460(3) 0.058(3) Uani 1 1 d . . . . .
H00G H 0.369889 0.803736 0.742422 0.070 Uiso 1 1 calc R U . . .
H00H H 0.395489 0.708873 0.743056 0.070 Uiso 1 1 calc R U . . .
C00Y C 0.35774(18) 0.2734(7) 0.6469(3) 0.050(2) Uani 1 1 d . . . . .
H00I H 0.347093 0.235616 0.611529 0.060 Uiso 1 1 calc R U . . .
H00J H 0.377420 0.267761 0.647153 0.060 Uiso 1 1 calc R U . . .
C00Z C 0.3163(2) 0.5933(10) 0.6315(3) 0.057(3) Uani 1 1 d . . . . .
C010 C 0.3503(2) 0.6619(7) 0.8189(3) 0.050(2) Uani 1 1 d . . . . .
H010 H 0.335044 0.704247 0.795233 0.060 Uiso 1 1 calc R U . . .
C011 C 0.5050(2) 0.3049(8) 0.9350(4) 0.055(3) Uani 1 1 d . . . . .
H011 H 0.515512 0.380254 0.949935 0.066 Uiso 1 1 calc R U . . .
C012 C 0.2916(2) 0.1388(10) 0.7607(4) 0.0906(17) Uani 1 1 d D . . . .
C013 C 0.4389(2) 0.6994(9) 0.8511(4) 0.066(3) Uani 1 1 d . . . . .
H01A H 0.440300 0.694722 0.891406 0.079 Uiso 1 1 calc R U . . .
H01B H 0.430552 0.785538 0.837434 0.079 Uiso 1 1 calc R U . . .
C014 C 0.4106(2) 0.3762(10) 0.5527(3) 0.067(3) Uani 1 1 d . . . . .
H014 H 0.400013 0.394064 0.516438 0.081 Uiso 1 1 calc R U . . .
C015 C 0.38328(19) 0.0603(8) 0.9190(3) 0.056(3) Uani 1 1 d . . . . .
H015 H 0.374904 -0.024379 0.917210 0.067 Uiso 1 1 calc R U . . .
C016 C 0.4976(2) 0.0741(9) 0.9312(4) 0.059(3) Uani 1 1 d . . . . .
H016 H 0.503035 -0.012804 0.943684 0.071 Uiso 1 1 calc R U . . .
C017 C 0.3332(2) 0.6714(8) 0.6706(3) 0.056(3) Uani 1 1 d . . . . .
H017 H 0.327124 0.757159 0.677657 0.067 Uiso 1 1 calc R U . . .
C018 C 0.4670(2) 0.6890(8) 0.8401(3) 0.060(3) Uani 1 1 d D . . . .
C019 C 0.40627(19) 0.4518(8) 0.5960(3) 0.062(3) Uani 1 1 d . . . . .
H019 H 0.393942 0.524391 0.588850 0.075 Uiso 1 1 calc R U . . .
C01A C 0.3588(2) 0.6293(8) 0.7002(3) 0.050(3) Uani 1 1 d . . . . .
C01B C 0.4809(2) 0.3213(9) 0.8950(4) 0.063(3) Uani 1 1 d . . . . .
H01C H 0.474780 0.407940 0.883386 0.075 Uiso 1 1 calc R U . . .
C01C C 0.4345(2) 0.2059(10) 0.5117(3) 0.071(3) Uani 1 1 d . . . . .
H01D H 0.419276 0.193480 0.481085 0.085 Uiso 1 1 calc R U . . .
C01D C 0.4585(2) 0.1575(9) 0.5074(3) 0.066(3) Uani 1 1 d . . . . .
H01E H 0.458315 0.103538 0.475995 0.079 Uiso 1 1 calc R U . . .
C01E C 0.3664(2) 0.1021(9) 1.0062(4) 0.069(3) Uani 1 1 d . . . . .
C01F C 0.4739(2) 0.0897(9) 0.8921(4) 0.060(3) Uani 1 1 d . . . . .
H01F H 0.462841 0.015095 0.878354 0.072 Uiso 1 1 calc R U . . .
O01G O 0.4292(2) -0.0991(9) 0.6446(3) 0.068(2) Uani 0.6 1 d D . P B -1
C01H C 0.4156(2) 0.5011(8) 0.6989(3) 0.065(3) Uani 1 1 d . . . . .
H01G H 0.432361 0.494655 0.729268 0.078 Uiso 1 1 calc R U . . .
H01H H 0.412867 0.595347 0.688241 0.078 Uiso 1 1 calc R U . . .
C01I C 0.31972(19) 0.6191(7) 0.8854(3) 0.060(3) Uani 1 1 d D . . . .
C01J C 0.39978(19) 0.0200(8) 0.6815(3) 0.060(3) Uani 1 1 d . . . . .
H01I H 0.395108 0.063002 0.644709 0.072 Uiso 1 1 calc R U . . .
H01J H 0.385959 -0.049444 0.681946 0.072 Uiso 1 1 calc R U . . .
C01K C 0.42764(19) -0.0423(9) 0.6908(3) 0.068(2) Uani 1 1 d D . . . .
C01L C 0.2875(2) 0.6365(9) 0.5984(3) 0.068(3) Uani 1 1 d D . . . .
O01M O 0.4476(2) 0.0215(12) 0.7240(5) 0.053(4) Uiso 0.4 1 d D . P B -2
C01N C 0.3738(2) -0.0340(8) 1.0283(3) 0.069(3) Uani 1 1 d . . . . .
H01K H 0.393348 -0.037740 1.046042 0.104 Uiso 1 1 calc R U . . .
H01L H 0.369510 -0.097901 0.997764 0.104 Uiso 1 1 calc R U . . .
H01M H 0.363185 -0.055723 1.055440 0.104 Uiso 1 1 calc R U . . .
O01O O 0.2450(4) 0.239(2) 0.5035(8) 0.132(6) Uiso 0.5 1 d D . P C -1
C01P C 0.3682(2) 0.1989(8) 1.0520(3) 0.093(4) Uani 1 1 d . . . . .
H01N H 0.356862 0.168293 1.076509 0.139 Uiso 1 1 calc R U . . .
H01O H 0.361604 0.285310 1.036496 0.139 Uiso 1 1 calc R U . . .
H01P H 0.387258 0.206731 1.073022 0.139 Uiso 1 1 calc R U . . .
C01Q C 0.2739(2) 0.2516(9) 0.7304(4) 0.0906(17) Uani 1 1 d . . . . .
H01Q H 0.271153 0.239455 0.690343 0.136 Uiso 1 1 calc R U . . .
H01R H 0.283195 0.336112 0.741298 0.136 Uiso 1 1 calc R U . . .
H01S H 0.256181 0.251462 0.740091 0.136 Uiso 1 1 calc R U . . .
C01R C 0.4414(2) 0.2322(10) 0.8247(3) 0.076(3) Uani 1 1 d . . . . .
H01T H 0.446283 0.297591 0.799087 0.091 Uiso 1 1 calc R U . . .
H01U H 0.438181 0.146885 0.804604 0.091 Uiso 1 1 calc R U . . .
O01S O 0.4876(3) 0.7193(15) 0.8847(5) 0.065(5) Uiso 0.4 1 d D . P A -2
C01T C 0.3355(3) 0.0995(10) 0.9743(4) 0.094(4) Uani 1 1 d . . . . .
H01V H 0.332573 0.028509 0.946629 0.141 Uiso 1 1 calc R U . . .
H01W H 0.330570 0.184570 0.955724 0.141 Uiso 1 1 calc R U . . .
H01X H 0.324132 0.083628 1.000515 0.141 Uiso 1 1 calc R U . . .
C0 C 0.2862(8) 0.617(3) 0.5368(5) 0.087(3) Uani 0.5 1 d D . P D 1
H0A H 0.296048 0.688755 0.523624 0.130 Uiso 0.5 1 calc R U P D 1
H0B H 0.267030 0.616903 0.515810 0.130 Uiso 0.5 1 calc R U P D 1
H0C H 0.294653 0.531974 0.531438 0.130 Uiso 0.5 1 calc R U P D 1
C01V C 0.2764(2) 0.0108(9) 0.7392(4) 0.0906(17) Uani 1 1 d D . . . .
H01Y H 0.258676 0.009181 0.749010 0.136 Uiso 1 1 calc R U . . .
H H 0.287352 -0.065386 0.755876 0.136 Uiso 1 1 calc R U . . .
HA H 0.273474 0.006770 0.698802 0.136 Uiso 1 1 calc R U . . .
C9 C 0.2754(5) 0.7497(16) 0.6252(7) 0.087(3) Uani 0.5 1 d D . P D 2
H9A H 0.271723 0.719287 0.660174 0.130 Uiso 0.5 1 calc R U P D 2
H9B H 0.258255 0.779082 0.600286 0.130 Uiso 0.5 1 calc R U P D 2
H9C H 0.288388 0.823470 0.632542 0.130 Uiso 0.5 1 calc R U P D 2
C10 C 0.2655(4) 0.530(2) 0.5953(7) 0.087(3) Uani 0.5 1 d D . P D 2
H10A H 0.269503 0.454322 0.573683 0.130 Uiso 0.5 1 calc R U P D 2
H10B H 0.247517 0.566149 0.577500 0.130 Uiso 0.5 1 calc R U P D 2
H10C H 0.265464 0.499961 0.632803 0.130 Uiso 0.5 1 calc R U P D 2
C01Y C 0.2921(2) 0.1501(9) 0.8223(4) 0.0906(17) Uani 1 1 d . . . . .
H01Z H 0.302859 0.227652 0.837964 0.136 Uiso 1 1 calc R U . . .
HB H 0.300381 0.070246 0.841606 0.136 Uiso 1 1 calc R U . . .
HC H 0.273334 0.159462 0.826700 0.136 Uiso 1 1 calc R U . . .
C01Z C 0.4994(6) 0.0943(17) 0.756(2) 0.097(9) Uiso 0.4 1 d D . P B -2
H01 H 0.505630 0.127110 0.723739 0.146 Uiso 0.4 1 calc R U P B -2
HD H 0.514791 0.052255 0.781923 0.146 Uiso 0.4 1 calc R U P B -2
HE H 0.492570 0.168374 0.773968 0.146 Uiso 0.4 1 calc R U P B -2
C020 C 0.4942(5) 0.4513(13) 0.7614(10) 0.086(7) Uani 0.6 1 d D . P A -1
H02A H 0.480017 0.459765 0.726885 0.129 Uiso 0.6 1 calc R U P A -1
H02B H 0.489942 0.375920 0.782653 0.129 Uiso 0.6 1 calc R U P A -1
H02C H 0.512001 0.437062 0.752791 0.129 Uiso 0.6 1 calc R U P A -1
C021 C 0.3177(4) 0.5347(17) 0.9341(7) 0.094(3) Uani 0.6 1 d D . P E 1
H02D H 0.320169 0.441554 0.925618 0.141 Uiso 0.6 1 calc R U P E 1
H02E H 0.299638 0.546724 0.941871 0.141 Uiso 0.6 1 calc R U P E 1
H02F H 0.331933 0.561063 0.966616 0.141 Uiso 0.6 1 calc R U P E 1
C022 C 0.4527(4) -0.2302(15) 0.5871(5) 0.084(6) Uani 0.6 1 d D . P B -1
H02G H 0.455473 -0.163587 0.560329 0.125 Uiso 0.6 1 calc R U P B -1
H02H H 0.434934 -0.273565 0.573058 0.125 Uiso 0.6 1 calc R U P B -1
H02I H 0.467303 -0.296260 0.592366 0.125 Uiso 0.6 1 calc R U P B -1
C023 C 0.2722(5) 0.186(2) 0.5092(7) 0.101(7) Uiso 0.5 1 d D . P C -1
H02M H 0.285693 0.258057 0.510731 0.121 Uiso 0.5 1 calc R U P C -1
H02N H 0.272776 0.127165 0.477693 0.121 Uiso 0.5 1 calc R U P C -1
C024 C 0.3176(4) 0.7677(11) 0.8989(7) 0.094(3) Uani 0.6 1 d D . P E 1
H02J H 0.332944 0.792217 0.929670 0.141 Uiso 0.6 1 calc R U P E 1
H02K H 0.300310 0.784076 0.909315 0.141 Uiso 0.6 1 calc R U P E 1
H02L H 0.318231 0.820714 0.866252 0.141 Uiso 0.6 1 calc R U P E 1
C025 C 0.2781(6) 0.110(2) 0.5626(7) 0.090(7) Uiso 0.5 1 d D . P C -1
H02O H 0.264379 0.039885 0.560462 0.135 Uiso 0.5 1 calc R U P C -1
H02P H 0.277428 0.169687 0.593232 0.135 Uiso 0.5 1 calc R U P C -1
H02Q H 0.296351 0.069913 0.569030 0.135 Uiso 0.5 1 calc R U P C -1
C1 C 0.2967(3) 0.5844(15) 0.8342(5) 0.094(3) Uani 0.6 1 d D . P E 1
H1A H 0.297304 0.645681 0.804021 0.141 Uiso 0.6 1 calc R U P E 1
H1B H 0.278912 0.591939 0.843655 0.141 Uiso 0.6 1 calc R U P E 1
H1C H 0.299180 0.493662 0.822502 0.141 Uiso 0.6 1 calc R U P E 1
C2 C 0.4531(4) -0.1634(15) 0.6421(5) 0.095(6) Uani 0.6 1 d D . P B -1
H2A H 0.457054 -0.231238 0.671677 0.114 Uiso 0.6 1 calc R U P B -1
H2B H 0.468245 -0.098499 0.650117 0.114 Uiso 0.6 1 calc R U P B -1
C3 C 0.5161(3) 0.706(2) 0.8833(9) 0.075(7) Uiso 0.4 1 d D . P A -2
H3A H 0.521214 0.781766 0.862589 0.090 Uiso 0.4 1 calc R U P A -2
H3B H 0.518361 0.624156 0.863093 0.090 Uiso 0.4 1 calc R U P A -2
C4 C 0.4952(3) 0.5762(13) 0.7951(6) 0.077(2) Uani 0.6 1 d D . P A -1
H4A H 0.509514 0.569186 0.830004 0.092 Uiso 0.6 1 calc R U P A -1
H4B H 0.499385 0.653315 0.773985 0.092 Uiso 0.6 1 calc R U P A -1
C7 C 0.4766(3) -0.006(2) 0.7365(10) 0.094(9) Uiso 0.4 1 d D . P B -2
H7A H 0.480130 -0.047423 0.702770 0.113 Uiso 0.4 1 calc R U P B -2
H7B H 0.479806 -0.076447 0.765160 0.113 Uiso 0.4 1 calc R U P B -2
C6 C 0.3257(5) 0.654(2) 0.9482(5) 0.094(3) Uani 0.4 1 d D . P E 2
H6A H 0.338250 0.588021 0.969511 0.141 Uiso 0.4 1 calc R U P E 2
H6B H 0.308509 0.653165 0.960288 0.141 Uiso 0.4 1 calc R U P E 2
H6C H 0.334032 0.741702 0.954434 0.141 Uiso 0.4 1 calc R U P E 2
C5 C 0.3049(5) 0.4842(16) 0.8764(10) 0.094(3) Uani 0.4 1 d D . P E 2
H5A H 0.302984 0.455748 0.837970 0.141 Uiso 0.4 1 calc R U P E 2
H5B H 0.286778 0.492796 0.883954 0.141 Uiso 0.4 1 calc R U P E 2
H5C H 0.315657 0.418556 0.901465 0.141 Uiso 0.4 1 calc R U P E 2
C8 C 0.3013(5) 0.736(2) 0.8641(11) 0.094(3) Uani 0.4 1 d D . P E 2
H8A H 0.312611 0.812353 0.859155 0.141 Uiso 0.4 1 calc R U P E 2
H8B H 0.290570 0.758792 0.890797 0.141 Uiso 0.4 1 calc R U P E 2
H8C H 0.288973 0.713492 0.828472 0.141 Uiso 0.4 1 calc R U P E 2
C11 C 0.2861(8) 0.663(2) 0.5376(5) 0.087(3) Uani 0.5 1 d D . P D 2
H11A H 0.301971 0.715884 0.534379 0.130 Uiso 0.5 1 calc R U P D 2
H11B H 0.269252 0.711192 0.521090 0.130 Uiso 0.5 1 calc R U P D 2
H11C H 0.286240 0.578628 0.518198 0.130 Uiso 0.5 1 calc R U P D 2
C12 C 0.2827(5) 0.7831(12) 0.6063(7) 0.087(3) Uani 0.5 1 d D . P D 1
H12A H 0.283459 0.800410 0.645414 0.130 Uiso 0.5 1 calc R U P D 1
H12B H 0.264743 0.808562 0.583662 0.130 Uiso 0.5 1 calc R U P D 1
H12C H 0.296980 0.834756 0.595064 0.130 Uiso 0.5 1 calc R U P D 1
C13 C 0.2663(4) 0.554(2) 0.6181(7) 0.087(3) Uani 0.5 1 d D . P D 1
H13A H 0.269760 0.459612 0.612933 0.130 Uiso 0.5 1 calc R U P D 1
H13B H 0.247959 0.576904 0.596541 0.130 Uiso 0.5 1 calc R U P D 1
H13C H 0.267714 0.571253 0.657369 0.130 Uiso 0.5 1 calc R U P D 1
C14 C 0.2374(4) 0.316(2) 0.4529(8) 0.105(8) Uiso 0.5 1 d D . P C -1
H14A H 0.235654 0.258590 0.420031 0.126 Uiso 0.5 1 calc R U P C -1
H14B H 0.251240 0.385385 0.452104 0.126 Uiso 0.5 1 calc R U P C -1
C15 C 0.2100(5) 0.378(3) 0.4541(11) 0.120(9) Uiso 0.5 1 d D . P C -1
H15A H 0.200234 0.402445 0.416449 0.180 Uiso 0.5 1 calc R U P C -1
H15B H 0.213035 0.457028 0.477546 0.180 Uiso 0.5 1 calc R U P C -1
H15C H 0.199030 0.313968 0.469151 0.180 Uiso 0.5 1 calc R U P C -1
O1 O 0.4416(2) -0.0570(10) 0.7358(3) 0.068(2) Uani 0.6 1 d D . P B -1
O2 O 0.4831(2) 0.7746(10) 0.8581(5) 0.077(2) Uani 0.6 1 d D . P A -1
O3 O 0.4362(5) -0.1534(13) 0.6911(10) 0.161(9) Uiso 0.4 1 d D . P B -2
O5 O 0.4748(5) 0.6400(17) 0.8027(8) 0.077(2) Uani 0.4 1 d D . P A -2
C16 C 0.5348(6) 0.702(3) 0.9396(11) 0.109(10) Uiso 0.4 1 d . . P A -2
H16A H 0.552792 0.669581 0.936892 0.163 Uiso 0.4 1 calc R U P A -2
H16B H 0.527231 0.641832 0.963127 0.163 Uiso 0.4 1 calc R U P A -2
H16C H 0.536607 0.790621 0.955678 0.163 Uiso 0.4 1 calc R U P A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00R 1.395(9) . ?
O001 C01J 1.414(8) . ?
O002 C00O 1.393(9) . ?
O002 C01H 1.441(9) . ?
O003 C006 1.382(7) . ?
O003 C01R 1.401(9) . ?
O004 C00U 1.402(10) . ?
O004 C013 1.410(9) . ?
O005 C018 1.313(8) . ?
O005 C4 1.437(9) . ?
C006 C00A 1.398(10) . ?
C006 C00G 1.379(9) . ?
C007 C009 1.389(11) . ?
C007 C00R 1.390(9) . ?
C007 C00V 1.534(10) . ?
C008 H008 0.9500 . ?
C008 C00F 1.371(10) . ?
C008 C00N 1.403(9) . ?
C009 H009 0.9500 . ?
C009 C00N 1.392(11) . ?
C00A C00V 1.508(9) . ?
C00A C015 1.380(9) . ?
C00B C00D 1.385(11) . ?
C00B C010 1.390(10) . ?
C00B C01I 1.534(11) . ?
C00C H00C 0.9500 . ?
C00C C00I 1.392(10) . ?
C00C C00L 1.389(9) . ?
C00D H00D 0.9500 . ?
C00D C00J 1.384(11) . ?
C00E C00K 1.394(10) . ?
C00E C015 1.398(9) . ?
C00E C01E 1.536(11) . ?
C00F C00R 1.386(11) . ?
C00F C00Y 1.528(9) . ?
C00G C00K 1.391(9) . ?
C00G C00P 1.532(10) . ?
C00H C00L 1.380(10) . ?
C00H C019 1.374(10) . ?
C00H C01H 1.520(10) . ?
C00I C014 1.369(11) . ?
C00I C01C 1.462(10) . ?
C00J C00P 1.532(10) . ?
C00J C00U 1.400(10) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M C00O 1.408(11) . ?
C00M C00W 1.385(11) . ?
C00M C00Y 1.532(10) . ?
C00N C012 1.489(13) . ?
C00O C01A 1.400(10) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00Q C01B 1.359(11) . ?
C00Q C01F 1.385(11) . ?
C00Q C01R 1.498(12) . ?
C00S C00U 1.382(11) . ?
C00S C00X 1.531(9) . ?
C00S C010 1.373(11) . ?
C00T C011 1.396(11) . ?
C00T C016 1.380(11) . ?
C00T C01D 1.496(12) 2_656 ?
C00V H00E 0.9900 . ?
C00V H00F 0.9900 . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.374(10) . ?
C00X H00G 0.9900 . ?
C00X H00H 0.9900 . ?
C00X C01A 1.505(11) . ?
C00Y H00I 0.9900 . ?
C00Y H00J 0.9900 . ?
C00Z C017 1.379(12) . ?
C00Z C01L 1.546(12) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C01B 1.383(12) . ?
C012 C01Q 1.527(13) . ?
C012 C01V 1.532(11) . ?
C012 C01Y 1.531(12) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C018 1.507(12) . ?
C014 H014 0.9500 . ?
C014 C019 1.382(10) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01F 1.357(12) . ?
C017 H017 0.9500 . ?
C017 C01A 1.389(11) . ?
C018 O01S 1.360(9) . ?
C018 O2 1.197(8) . ?
C018 O5 1.202(9) . ?
C019 H019 0.9500 . ?
C01B H01C 0.9500 . ?
C01C H01D 0.9500 . ?
C01C C01D 1.334(11) . ?
C01D H01E 0.9500 . ?
C01E C01N 1.495(11) . ?
C01E C01P 1.488(10) . ?
C01E C01T 1.568(13) . ?
C01F H01F 0.9500 . ?
O01G C01K 1.305(3) . ?
O01G C2 1.381(19) . ?
C01H H01G 0.9900 . ?
C01H H01H 0.9900 . ?
C01I C021 1.506(9) . ?
C01I C024 1.548(9) . ?
C01I C1 1.542(9) . ?
C01I C6 1.561(9) . ?
C01I C5 1.543(9) . ?
C01I C8 1.519(10) . ?
C01J H01I 0.9900 . ?
C01J H01J 0.9900 . ?
C01J C01K 1.504(11) . ?
C01K O01M 1.309(3) . ?
C01K O1 1.179(5) . ?
C01K O3 1.201(5) . ?
C01L C0 1.532(9) . ?
C01L C9 1.524(9) . ?
C01L C10 1.536(10) . ?
C01L C11 1.521(9) . ?
C01L C12 1.522(9) . ?
C01L C13 1.524(10) . ?
O01M C7 1.445(10) . ?
C01N H01K 0.9800 . ?
C01N H01L 0.9800 . ?
C01N H01M 0.9800 . ?
O01O C023 1.448(10) . ?
O01O C14 1.451(10) . ?
C01P H01N 0.9800 . ?
C01P H01O 0.9800 . ?
C01P H01P 0.9800 . ?
C01Q H01Q 0.9800 . ?
C01Q H01R 0.9800 . ?
C01Q H01S 0.9800 . ?
C01R H01T 0.9900 . ?
C01R H01U 0.9900 . ?
O01S C3 1.449(10) . ?
C01T H01V 0.9800 . ?
C01T H01W 0.9800 . ?
C01T H01X 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C01V H01Y 0.9800 . ?
C01V H 0.9800 . ?
C01V HA 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C01Y H01Z 0.9800 . ?
C01Y HB 0.9800 . ?
C01Y HC 0.9800 . ?
C01Z H01 0.9800 . ?
C01Z HD 0.9800 . ?
C01Z HE 0.9800 . ?
C01Z C7 1.522(10) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C020 C4 1.509(9) . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C022 C2 1.523(9) . ?
C023 H02M 0.9900 . ?
C023 H02N 0.9900 . ?
C023 C025 1.504(10) . ?
C024 H02J 0.9800 . ?
C024 H02K 0.9800 . ?
C024 H02L 0.9800 . ?
C025 H02O 0.9800 . ?
C025 H02P 0.9800 . ?
C025 H02Q 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C16 1.49(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C00R O001 C01J 111.4(6) . . ?
C00O O002 C01H 114.8(6) . . ?
C006 O003 C01R 121.8(6) . . ?
C00U O004 C013 111.5(6) . . ?
C018 O005 C4 114.3(11) . . ?
O003 C006 C00A 121.2(6) . . ?
C00G C006 O003 118.0(7) . . ?
C00G C006 C00A 120.5(6) . . ?
C009 C007 C00R 118.2(8) . . ?
C009 C007 C00V 119.2(7) . . ?
C00R C007 C00V 122.6(8) . . ?
C00F C008 H008 117.6 . . ?
C00F C008 C00N 124.8(8) . . ?
C00N C008 H008 117.6 . . ?
C007 C009 H009 117.9 . . ?
C007 C009 C00N 124.2(7) . . ?
C00N C009 H009 117.9 . . ?
C006 C00A C00V 121.4(6) . . ?
C015 C00A C006 118.3(7) . . ?
C015 C00A C00V 119.4(7) . . ?
C00D C00B C010 116.8(8) . . ?
C00D C00B C01I 121.8(8) . . ?
C010 C00B C01I 121.4(8) . . ?
C00I C00C H00C 119.1 . . ?
C00L C00C H00C 119.1 . . ?
C00L C00C C00I 121.7(7) . . ?
C00B C00D H00D 118.7 . . ?
C00J C00D C00B 122.6(8) . . ?
C00J C00D H00D 118.7 . . ?
C00K C00E C015 116.9(7) . . ?
C00K C00E C01E 122.4(7) . . ?
C015 C00E C01E 120.4(8) . . ?
C008 C00F C00R 118.3(7) . . ?
C008 C00F C00Y 119.8(8) . . ?
C00R C00F C00Y 121.8(8) . . ?
C006 C00G C00K 119.8(7) . . ?
C006 C00G C00P 119.5(6) . . ?
C00K C00G C00P 120.0(7) . . ?
C00L C00H C01H 119.0(7) . . ?
C019 C00H C00L 118.5(7) . . ?
C019 C00H C01H 122.5(8) . . ?
C00C C00I C01C 123.6(8) . . ?
C014 C00I C00C 116.0(7) . . ?
C014 C00I C01C 120.3(8) . . ?
C00D C00J C00P 119.8(7) . . ?
C00D C00J C00U 117.7(8) . . ?
C00U C00J C00P 122.2(8) . . ?
C00E C00K H00K 119.3 . . ?
C00G C00K C00E 121.5(7) . . ?
C00G C00K H00K 119.3 . . ?
C00C C00L H00L 119.8 . . ?
C00H C00L C00C 120.3(7) . . ?
C00H C00L H00L 119.8 . . ?
C00O C00M C00Y 119.3(8) . . ?
C00W C00M C00O 118.4(8) . . ?
C00W C00M C00Y 122.0(8) . . ?
C008 C00N C012 123.3(9) . . ?
C009 C00N C008 113.9(8) . . ?
C009 C00N C012 122.8(8) . . ?
O002 C00O C00M 119.7(8) . . ?
O002 C00O C01A 119.1(8) . . ?
C01A C00O C00M 121.0(9) . . ?
C00G C00P H00A 109.6 . . ?
C00G C00P H00B 109.6 . . ?
C00J C00P C00G 110.4(7) . . ?
C00J C00P H00A 109.6 . . ?
C00J C00P H00B 109.6 . . ?
H00A C00P H00B 108.1 . . ?
C01B C00Q C01F 119.2(9) . . ?
C01B C00Q C01R 120.6(9) . . ?
C01F C00Q C01R 120.2(9) . . ?
C007 C00R O001 117.9(8) . . ?
C00F C00R O001 121.5(7) . . ?
C00F C00R C007 120.5(8) . . ?
C00U C00S C00X 121.6(8) . . ?
C010 C00S C00U 117.8(8) . . ?
C010 C00S C00X 120.6(8) . . ?
C011 C00T C01D 121.7(9) . 2_656 ?
C016 C00T C011 116.6(9) . . ?
C016 C00T C01D 121.6(9) . 2_656 ?
C00J C00U O004 118.7(8) . . ?
C00S C00U O004 119.6(8) . . ?
C00S C00U C00J 121.7(9) . . ?
C007 C00V H00E 109.7 . . ?
C007 C00V H00F 109.7 . . ?
C00A C00V C007 109.7(6) . . ?
C00A C00V H00E 109.7 . . ?
C00A C00V H00F 109.7 . . ?
H00E C00V H00F 108.2 . . ?
C00M C00W H00W 119.2 . . ?
C00Z C00W C00M 121.6(9) . . ?
C00Z C00W H00W 119.2 . . ?
C00S C00X H00G 109.6 . . ?
C00S C00X H00H 109.6 . . ?
H00G C00X H00H 108.1 . . ?
C01A C00X C00S 110.5(7) . . ?
C01A C00X H00G 109.6 . . ?
C01A C00X H00H 109.6 . . ?
C00F C00Y C00M 109.9(6) . . ?
C00F C00Y H00I 109.7 . . ?
C00F C00Y H00J 109.7 . . ?
C00M C00Y H00I 109.7 . . ?
C00M C00Y H00J 109.7 . . ?
H00I C00Y H00J 108.2 . . ?
C00W C00Z C017 118.9(9) . . ?
C00W C00Z C01L 117.3(9) . . ?
C017 C00Z C01L 123.8(8) . . ?
C00B C010 H010 118.3 . . ?
C00S C010 C00B 123.3(8) . . ?
C00S C010 H010 118.3 . . ?
C00T C011 H011 119.7 . . ?
C01B C011 C00T 120.7(8) . . ?
C01B C011 H011 119.7 . . ?
C00N C012 C01Q 113.3(9) . . ?
C00N C012 C01V 110.2(8) . . ?
C00N C012 C01Y 111.6(9) . . ?
C01Q C012 C01V 106.1(10) . . ?
C01Q C012 C01Y 107.9(8) . . ?
C01Y C012 C01V 107.5(8) . . ?
O004 C013 H01A 109.6 . . ?
O004 C013 H01B 109.6 . . ?
O004 C013 C018 110.1(7) . . ?
H01A C013 H01B 108.2 . . ?
C018 C013 H01A 109.6 . . ?
C018 C013 H01B 109.6 . . ?
C00I C014 H014 118.5 . . ?
C00I C014 C019 123.0(8) . . ?
C019 C014 H014 118.5 . . ?
C00A C015 C00E 122.9(7) . . ?
C00A C015 H015 118.5 . . ?
C00E C015 H015 118.5 . . ?
C00T C016 H016 118.6 . . ?
C01F C016 C00T 122.9(9) . . ?
C01F C016 H016 118.6 . . ?
C00Z C017 H017 118.7 . . ?
C00Z C017 C01A 122.5(8) . . ?
C01A C017 H017 118.7 . . ?
O005 C018 C013 112.1(8) . . ?
O01S C018 C013 113.6(9) . . ?
O2 C018 O005 129.9(11) . . ?
O2 C018 C013 117.6(9) . . ?
O5 C018 C013 131.7(13) . . ?
O5 C018 O01S 113.5(16) . . ?
C00H C019 C014 120.1(8) . . ?
C00H C019 H019 120.0 . . ?
C014 C019 H019 120.0 . . ?
C00O C01A C00X 120.3(9) . . ?
C017 C01A C00O 117.4(8) . . ?
C017 C01A C00X 122.1(8) . . ?
C00Q C01B C011 120.8(9) . . ?
C00Q C01B H01C 119.6 . . ?
C011 C01B H01C 119.6 . . ?
C00I C01C H01D 117.3 . . ?
C01D C01C C00I 125.4(9) . . ?
C01D C01C H01D 117.3 . . ?
C00T C01D H01E 116.4 2_656 . ?
C01C C01D C00T 127.2(8) . 2_656 ?
C01C C01D H01E 116.4 . . ?
C00E C01E C01T 106.9(7) . . ?
C01N C01E C00E 111.5(8) . . ?
C01N C01E C01T 107.3(8) . . ?
C01P C01E C00E 114.0(8) . . ?
C01P C01E C01N 111.1(7) . . ?
C01P C01E C01T 105.6(8) . . ?
C00Q C01F H01F 120.2 . . ?
C016 C01F C00Q 119.7(9) . . ?
C016 C01F H01F 120.2 . . ?
C01K O01G C2 118.8(11) . . ?
O002 C01H C00H 112.6(7) . . ?
O002 C01H H01G 109.1 . . ?
O002 C01H H01H 109.1 . . ?
C00H C01H H01G 109.1 . . ?
C00H C01H H01H 109.1 . . ?
H01G C01H H01H 107.8 . . ?
C00B C01I C024 103.9(9) . . ?
C00B C01I C1 107.6(8) . . ?
C00B C01I C6 108.8(11) . . ?
C00B C01I C5 109.3(11) . . ?
C021 C01I C00B 114.9(9) . . ?
C021 C01I C024 110.6(10) . . ?
C021 C01I C1 110.7(11) . . ?
C1 C01I C024 108.8(7) . . ?
C5 C01I C6 108.3(8) . . ?
C8 C01I C00B 117.9(12) . . ?
C8 C01I C6 97.4(15) . . ?
C8 C01I C5 114.0(16) . . ?
O001 C01J H01I 109.4 . . ?
O001 C01J H01J 109.4 . . ?
O001 C01J C01K 111.1(7) . . ?
H01I C01J H01J 108.0 . . ?
C01K C01J H01I 109.4 . . ?
C01K C01J H01J 109.4 . . ?
O01G C01K C01J 107.4(8) . . ?
O01M C01K C01J 116.0(9) . . ?
O1 C01K O01G 129.4(10) . . ?
O1 C01K C01J 121.3(8) . . ?
O3 C01K C01J 135.3(16) . . ?
O3 C01K O01M 103.8(16) . . ?
C0 C01L C00Z 107.8(15) . . ?
C9 C01L C00Z 113.6(11) . . ?
C9 C01L C10 101.0(13) . . ?
C10 C01L C00Z 113.5(12) . . ?
C11 C01L C00Z 113.1(16) . . ?
C11 C01L C9 112.1(12) . . ?
C11 C01L C10 102.3(17) . . ?
C12 C01L C00Z 111.2(12) . . ?
C12 C01L C0 106.7(12) . . ?
C12 C01L C13 110.5(13) . . ?
C13 C01L C00Z 108.1(10) . . ?
C13 C01L C0 112.6(16) . . ?
C01K O01M C7 128.6(15) . . ?
C01E C01N H01K 109.5 . . ?
C01E C01N H01L 109.5 . . ?
C01E C01N H01M 109.5 . . ?
H01K C01N H01L 109.5 . . ?
H01K C01N H01M 109.5 . . ?
H01L C01N H01M 109.5 . . ?
C023 O01O C14 109.2(14) . . ?
C01E C01P H01N 109.5 . . ?
C01E C01P H01O 109.5 . . ?
C01E C01P H01P 109.5 . . ?
H01N C01P H01O 109.5 . . ?
H01N C01P H01P 109.5 . . ?
H01O C01P H01P 109.5 . . ?
C012 C01Q H01Q 109.5 . . ?
C012 C01Q H01R 109.5 . . ?
C012 C01Q H01S 109.5 . . ?
H01Q C01Q H01R 109.5 . . ?
H01Q C01Q H01S 109.5 . . ?
H01R C01Q H01S 109.5 . . ?
O003 C01R C00Q 119.3(7) . . ?
O003 C01R H01T 107.5 . . ?
O003 C01R H01U 107.5 . . ?
C00Q C01R H01T 107.5 . . ?
C00Q C01R H01U 107.5 . . ?
H01T C01R H01U 107.0 . . ?
C018 O01S C3 121.6(14) . . ?
C01E C01T H01V 109.5 . . ?
C01E C01T H01W 109.5 . . ?
C01E C01T H01X 109.5 . . ?
H01V C01T H01W 109.5 . . ?
H01V C01T H01X 109.5 . . ?
H01W C01T H01X 109.5 . . ?
C01L C0 H0A 109.5 . . ?
C01L C0 H0B 109.5 . . ?
C01L C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C012 C01V H01Y 109.5 . . ?
C012 C01V H 109.5 . . ?
C012 C01V HA 109.5 . . ?
H01Y C01V H 109.5 . . ?
H01Y C01V HA 109.5 . . ?
H C01V HA 109.5 . . ?
C01L C9 H9A 109.5 . . ?
C01L C9 H9B 109.5 . . ?
C01L C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C01L C10 H10A 109.5 . . ?
C01L C10 H10B 109.5 . . ?
C01L C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C012 C01Y H01Z 109.5 . . ?
C012 C01Y HB 109.5 . . ?
C012 C01Y HC 109.5 . . ?
H01Z C01Y HB 109.5 . . ?
H01Z C01Y HC 109.5 . . ?
HB C01Y HC 109.5 . . ?
H01 C01Z HD 109.5 . . ?
H01 C01Z HE 109.5 . . ?
HD C01Z HE 109.5 . . ?
C7 C01Z H01 109.5 . . ?
C7 C01Z HD 109.5 . . ?
C7 C01Z HE 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C4 C020 H02A 109.5 . . ?
C4 C020 H02B 109.5 . . ?
C4 C020 H02C 109.5 . . ?
C01I C021 H02D 109.5 . . ?
C01I C021 H02E 109.5 . . ?
C01I C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C2 C022 H02G 109.5 . . ?
C2 C022 H02H 109.5 . . ?
C2 C022 H02I 109.5 . . ?
O01O C023 H02M 110.7 . . ?
O01O C023 H02N 110.7 . . ?
O01O C023 C025 105(2) . . ?
H02M C023 H02N 108.8 . . ?
C025 C023 H02M 110.7 . . ?
C025 C023 H02N 110.7 . . ?
C01I C024 H02J 109.5 . . ?
C01I C024 H02K 109.5 . . ?
C01I C024 H02L 109.5 . . ?
H02J C024 H02K 109.5 . . ?
H02J C024 H02L 109.5 . . ?
H02K C024 H02L 109.5 . . ?
C023 C025 H02O 109.5 . . ?
C023 C025 H02P 109.5 . . ?
C023 C025 H02Q 109.5 . . ?
H02O C025 H02P 109.5 . . ?
H02O C025 H02Q 109.5 . . ?
H02P C025 H02Q 109.5 . . ?
C01I C1 H1A 109.5 . . ?
C01I C1 H1B 109.5 . . ?
C01I C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O01G C2 C022 115.1(14) . . ?
O01G C2 H2A 108.5 . . ?
O01G C2 H2B 108.5 . . ?
C022 C2 H2A 108.5 . . ?
C022 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
O01S C3 H3A 109.1 . . ?
O01S C3 H3B 109.1 . . ?
O01S C3 C16 112.7(17) . . ?
H3A C3 H3B 107.8 . . ?
C16 C3 H3A 109.1 . . ?
C16 C3 H3B 109.1 . . ?
O005 C4 C020 106.7(11) . . ?
O005 C4 H4A 110.4 . . ?
O005 C4 H4B 110.4 . . ?
C020 C4 H4A 110.4 . . ?
C020 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
O01M C7 C01Z 126(2) . . ?
O01M C7 H7A 105.9 . . ?
O01M C7 H7B 105.9 . . ?
C01Z C7 H7A 105.9 . . ?
C01Z C7 H7B 105.9 . . ?
H7A C7 H7B 106.2 . . ?
C01I C6 H6A 109.5 . . ?
C01I C6 H6B 109.5 . . ?
C01I C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C01I C5 H5A 109.5 . . ?
C01I C5 H5B 109.5 . . ?
C01I C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C01I C8 H8A 109.5 . . ?
C01I C8 H8B 109.5 . . ?
C01I C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C01L C11 H11A 109.5 . . ?
C01L C11 H11B 109.5 . . ?
C01L C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C01L C12 H12A 109.5 . . ?
C01L C12 H12B 109.5 . . ?
C01L C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C01L C13 H13A 109.5 . . ?
C01L C13 H13B 109.5 . . ?
C01L C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O01O C14 H14A 110.8 . . ?
O01O C14 H14B 110.8 . . ?
O01O C14 C15 105(2) . . ?
H14A C14 H14B 108.9 . . ?
C15 C14 H14A 110.8 . . ?
C15 C14 H14B 110.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C16 H16A 109.5 . . ?
C3 C16 H16B 109.5 . . ?
C3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 C01J C01K O01G -162.7(7) . . . . ?
O001 C01J C01K O01M -17.4(12) . . . . ?
O001 C01J C01K O1 31.8(14) . . . . ?
O001 C01J C01K O3 133.0(18) . . . . ?
O002 C00O C01A C00X -3.6(10) . . . . ?
O002 C00O C01A C017 -178.5(7) . . . . ?
O003 C006 C00A C00V -2.0(12) . . . . ?
O003 C006 C00A C015 -171.5(7) . . . . ?
O003 C006 C00G C00K 172.3(7) . . . . ?
O003 C006 C00G C00P 1.7(11) . . . . ?
O004 C013 C018 O005 2.9(11) . . . . ?
O004 C013 C018 O01S -141.1(10) . . . . ?
O004 C013 C018 O2 176.3(10) . . . . ?
O004 C013 C018 O5 26(2) . . . . ?
C006 O003 C01R C00Q -40.9(12) . . . . ?
C006 C00A C00V C007 -71.6(10) . . . . ?
C006 C00A C015 C00E -0.9(13) . . . . ?
C006 C00G C00K C00E -0.2(13) . . . . ?
C006 C00G C00P C00J 79.9(9) . . . . ?
C007 C009 C00N C008 -1.6(11) . . . . ?
C007 C009 C00N C012 179.1(8) . . . . ?
C008 C00F C00R O001 177.3(6) . . . . ?
C008 C00F C00R C007 -4.7(11) . . . . ?
C008 C00F C00Y C00M 54.3(10) . . . . ?
C008 C00N C012 C01Q -21.9(13) . . . . ?
C008 C00N C012 C01V 96.7(10) . . . . ?
C008 C00N C012 C01Y -144.0(8) . . . . ?
C009 C007 C00R O001 -176.8(6) . . . . ?
C009 C007 C00R C00F 5.1(11) . . . . ?
C009 C007 C00V C00A -64.0(9) . . . . ?
C009 C00N C012 C01Q 157.3(8) . . . . ?
C009 C00N C012 C01V -84.1(11) . . . . ?
C009 C00N C012 C01Y 35.3(12) . . . . ?
C00A C006 C00G C00K -1.2(12) . . . . ?
C00A C006 C00G C00P -171.8(8) . . . . ?
C00B C00D C00J C00P -175.1(7) . . . . ?
C00B C00D C00J C00U -1.6(11) . . . . ?
C00C C00I C014 C019 7.3(14) . . . . ?
C00C C00I C01C C01D -37.2(14) . . . . ?
C00D C00B C010 C00S -3.5(11) . . . . ?
C00D C00B C01I C021 -8.7(13) . . . . ?
C00D C00B C01I C024 112.3(9) . . . . ?
C00D C00B C01I C1 -132.4(9) . . . . ?
C00D C00B C01I C6 44.8(13) . . . . ?
C00D C00B C01I C5 -73.3(13) . . . . ?
C00D C00B C01I C8 154.4(15) . . . . ?
C00D C00J C00P C00G 56.7(9) . . . . ?
C00D C00J C00U O004 176.7(6) . . . . ?
C00D C00J C00U C00S -2.6(11) . . . . ?
C00F C008 C00N C009 2.0(11) . . . . ?
C00F C008 C00N C012 -178.7(8) . . . . ?
C00G C006 C00A C00V 171.3(7) . . . . ?
C00G C006 C00A C015 1.8(12) . . . . ?
C00I C00C C00L C00H 1.9(12) . . . . ?
C00I C014 C019 C00H -5.1(14) . . . . ?
C00I C01C C01D C00T -8.2(15) . . . 2_656 ?
C00K C00E C015 C00A -0.4(13) . . . . ?
C00K C00E C01E C01N -134.0(9) . . . . ?
C00K C00E C01E C01P -7.2(14) . . . . ?
C00K C00E C01E C01T 109.0(10) . . . . ?
C00K C00G C00P C00J -90.7(9) . . . . ?
C00L C00C C00I C014 -5.7(13) . . . . ?
C00L C00C C00I C01C 177.8(8) . . . . ?
C00L C00H C019 C014 0.8(13) . . . . ?
C00L C00H C01H O002 -94.6(9) . . . . ?
C00M C00O C01A C00X 171.5(7) . . . . ?
C00M C00O C01A C017 -3.4(11) . . . . ?
C00M C00W C00Z C017 -1.6(12) . . . . ?
C00M C00W C00Z C01L -178.5(7) . . . . ?
C00N C008 C00F C00R 1.1(11) . . . . ?
C00N C008 C00F C00Y -174.8(6) . . . . ?
C00O O002 C01H C00H -81.3(8) . . . . ?
C00O C00M C00W C00Z -1.7(11) . . . . ?
C00O C00M C00Y C00F 77.9(9) . . . . ?
C00P C00G C00K C00E 170.3(8) . . . . ?
C00P C00J C00U O004 -10.0(10) . . . . ?
C00P C00J C00U C00S 170.8(7) . . . . ?
C00R O001 C01J C01K -151.2(7) . . . . ?
C00R C007 C009 C00N -1.9(11) . . . . ?
C00R C007 C00V C00A 111.9(7) . . . . ?
C00R C00F C00Y C00M -121.4(8) . . . . ?
C00S C00X C01A C00O -73.1(9) . . . . ?
C00S C00X C01A C017 101.6(9) . . . . ?
C00T C011 C01B C00Q -1.3(13) . . . . ?
C00T C016 C01F C00Q 1.5(13) . . . . ?
C00U O004 C013 C018 174.7(7) . . . . ?
C00U C00J C00P C00G -116.5(8) . . . . ?
C00U C00S C00X C01A 110.8(9) . . . . ?
C00U C00S C010 C00B -0.4(12) . . . . ?
C00V C007 C009 C00N 174.3(7) . . . . ?
C00V C007 C00R O001 7.2(10) . . . . ?
C00V C007 C00R C00F -170.9(7) . . . . ?
C00V C00A C015 C00E -170.7(8) . . . . ?
C00W C00M C00O O002 179.4(6) . . . . ?
C00W C00M C00O C01A 4.3(10) . . . . ?
C00W C00M C00Y C00F -96.7(9) . . . . ?
C00W C00Z C017 C01A 2.6(12) . . . . ?
C00W C00Z C01L C0 -55.7(15) . . . . ?
C00W C00Z C01L C9 157.1(10) . . . . ?
C00W C00Z C01L C10 42.4(11) . . . . ?
C00W C00Z C01L C11 -73.7(15) . . . . ?
C00W C00Z C01L C12 -172.3(9) . . . . ?
C00W C00Z C01L C13 66.2(11) . . . . ?
C00X C00S C00U O004 7.3(11) . . . . ?
C00X C00S C00U C00J -173.5(7) . . . . ?
C00X C00S C010 C00B 176.6(7) . . . . ?
C00Y C00F C00R O001 -7.0(11) . . . . ?
C00Y C00F C00R C007 171.0(6) . . . . ?
C00Y C00M C00O O002 4.6(10) . . . . ?
C00Y C00M C00O C01A -170.5(6) . . . . ?
C00Y C00M C00W C00Z 173.0(7) . . . . ?
C00Z C017 C01A C00O -0.1(12) . . . . ?
C00Z C017 C01A C00X -174.9(7) . . . . ?
C010 C00B C00D C00J 4.5(11) . . . . ?
C010 C00B C01I C021 168.8(11) . . . . ?
C010 C00B C01I C024 -70.2(10) . . . . ?
C010 C00B C01I C1 45.0(10) . . . . ?
C010 C00B C01I C6 -137.7(12) . . . . ?
C010 C00B C01I C5 104.2(12) . . . . ?
C010 C00B C01I C8 -28.1(17) . . . . ?
C010 C00S C00U O004 -175.7(7) . . . . ?
C010 C00S C00U C00J 3.5(11) . . . . ?
C010 C00S C00X C01A -66.1(9) . . . . ?
C011 C00T C016 C01F 1.5(12) . . . . ?
C013 O004 C00U C00J -83.3(8) . . . . ?
C013 O004 C00U C00S 96.0(8) . . . . ?
C013 C018 O01S C3 175.7(15) . . . . ?
C014 C00I C01C C01D 146.4(10) . . . . ?
C015 C00A C00V C007 97.8(9) . . . . ?
C015 C00E C00K C00G 0.9(13) . . . . ?
C015 C00E C01E C01N 52.9(12) . . . . ?
C015 C00E C01E C01P 179.7(9) . . . . ?
C015 C00E C01E C01T -64.1(10) . . . . ?
C016 C00T C011 C01B -1.6(11) . . . . ?
C017 C00Z C01L C0 127.6(14) . . . . ?
C017 C00Z C01L C9 -19.6(14) . . . . ?
C017 C00Z C01L C10 -134.3(10) . . . . ?
C017 C00Z C01L C11 109.7(14) . . . . ?
C017 C00Z C01L C12 11.0(12) . . . . ?
C017 C00Z C01L C13 -110.4(11) . . . . ?
C018 O005 C4 C020 173.9(14) . . . . ?
C018 O01S C3 C16 -161.5(17) . . . . ?
C019 C00H C00L C00C 0.7(12) . . . . ?
C019 C00H C01H O002 85.9(10) . . . . ?
C01B C00Q C01F C016 -4.4(12) . . . . ?
C01B C00Q C01R O003 -81.0(11) . . . . ?
C01C C00I C014 C019 -176.0(8) . . . . ?
C01D C00T C011 C01B 174.0(8) 2_656 . . . ?
C01D C00T C016 C01F -174.1(8) 2_656 . . . ?
C01E C00E C00K C00G -172.4(9) . . . . ?
C01E C00E C015 C00A 173.1(9) . . . . ?
C01F C00Q C01B C011 4.3(13) . . . . ?
C01F C00Q C01R O003 101.5(10) . . . . ?
C01H O002 C00O C00M 103.8(8) . . . . ?
C01H O002 C00O C01A -81.0(8) . . . . ?
C01H C00H C00L C00C -178.9(7) . . . . ?
C01H C00H C019 C014 -179.6(8) . . . . ?
C01I C00B C00D C00J -178.0(7) . . . . ?
C01I C00B C010 C00S 178.9(7) . . . . ?
C01J O001 C00R C007 105.3(7) . . . . ?
C01J O001 C00R C00F -76.6(9) . . . . ?
C01J C01K O01M C7 -173.3(15) . . . . ?
C01K O01G C2 C022 178.2(12) . . . . ?
C01K O01M C7 C01Z 154(3) . . . . ?
C01L C00Z C017 C01A 179.2(7) . . . . ?
C01R O003 C006 C00A -78.4(10) . . . . ?
C01R O003 C006 C00G 108.1(9) . . . . ?
C01R C00Q C01B C011 -173.2(8) . . . . ?
C01R C00Q C01F C016 173.1(8) . . . . ?
C023 O01O C14 C15 -175(2) . . . . ?
C2 O01G C01K C01J 179.6(11) . . . . ?
C2 O01G C01K O1 -16.5(19) . . . . ?
C4 O005 C018 C013 -179.5(11) . . . . ?
C4 O005 C018 O2 8(2) . . . . ?
C14 O01O C023 C025 180(2) . . . . ?
O3 C01K O01M C7 28(2) . . . . ?
O5 C018 O01S C3 7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_li98
_database_code_depnum_ccdc_archive 'CCDC 2225309'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-12-08 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-13
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C156 H168 N16 O8), C H4 O'
_chemical_formula_sum            'C40 H46 N4 O3'
_chemical_formula_weight         630.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8722(6)
_cell_length_b                   12.1396(7)
_cell_length_c                   27.5768(16)
_cell_angle_alpha                82.805(2)
_cell_angle_beta                 83.520(2)
_cell_angle_gamma                77.440(2)
_cell_volume                     3510.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_correction_T_min  0.8843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1616 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.9210.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57615
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.049
_diffrn_reflns_theta_min         1.927
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9845
_reflns_number_total             13851
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         13851
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+3.6106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1629
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1-C020 \\sim C4-C020 \\sim C3-C020 \\sim C020-C0 \\sim C5-C020 \\sim C2-C020
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C0) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C2)
4. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C0(0.5) H0A(0.5) H0B(0.5)
 H0C(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5)
 C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C015(H01A,H01B), C016(H01C,H01D), C018(H01E,H01F), C01A(H01G,H01H), C01G(H01M,
 H01N), C01M(H01S,H01T), C01Q(H01V,H01W), C01T(H01Z,H), C01X(H3,HA), C028(H02M,
 H02N)
5.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00N(H00N), C00Q(H00Q), C00R(H00R), C00T(H00T), C00W(H00W),
 C012(H012), C014(H014), C017(H017), C01C(H01I), C01D(H01J), C01E(H01K),
 C01F(H01L), C01H(H01O), C01I(H01P), C01J(H01Q), C01K(H01R), C01N(H01U),
 C01R(H01X), C01S(H01Y), C01U(H01), C01V(H1), C01W(H2), C02A(H02R), C02B(H02S),
 C02D(H02W), C02E(H02X), C02F(H02Y)
5.c Idealised Me refined as rotating group:
 C01Y(H4,HB,HC), C021(H02A,H02B,H02C), C022(H02D,H02E,H02F), C025(H02G,H02H,
 H02I), C026(H02J,H02K,H02L), C029(H02O,H02P,H02Q), C02C(H02T,H02U,H02V),
 C02G(H02Z,HD,HE), C02H(H02,HF,HG), C02I(H5,HH,HI), C1(H1A,H1B,H1C), C0(H0A,H0B,
 H0C), C02L(H6,HJ,HK), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C5(H5A,H5B,H5C)
5.d Idealised tetrahedral OH refined as rotating group:
 O023(H023), O027(H027)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.57746(15) 0.36341(14) 0.69715(6) 0.0190(4) Uani 1 1 d . . . . .
O002 O 0.72662(15) 0.56090(14) 0.26003(6) 0.0198(4) Uani 1 1 d . . . . .
O003 O 0.15484(15) 0.20497(14) 0.75165(6) 0.0187(4) Uani 1 1 d . . . . .
O004 O 0.45485(15) 0.13989(13) 0.72176(6) 0.0195(4) Uani 1 1 d . . . . .
N005 N 0.04546(19) 0.21834(17) 0.61085(7) 0.0220(4) Uani 1 1 d . . . . .
N006 N 0.8316(2) 0.49902(17) 0.68551(8) 0.0236(5) Uani 1 1 d . . . . .
N007 N 0.7290(2) 0.67072(17) 0.67629(8) 0.0241(5) Uani 1 1 d . . . . .
N008 N 0.5515(2) 0.32491(18) 0.49385(7) 0.0238(5) Uani 1 1 d . . . . .
N009 N 0.6603(2) 0.28651(18) 0.47475(7) 0.0232(5) Uani 1 1 d . . . . .
N00A N 0.0748(2) 0.07958(18) 0.66686(8) 0.0279(5) Uani 1 1 d . . . . .
N00B N 0.0787(2) 0.10489(19) 0.61897(8) 0.0310(5) Uani 1 1 d . . . . .
N00C N 0.8396(2) 0.60447(18) 0.68867(8) 0.0272(5) Uani 1 1 d . . . . .
C00D C 0.2210(2) 0.1442(2) 0.90058(8) 0.0185(5) Uani 1 1 d . . . . .
C00E C 0.8480(2) 0.52775(19) 0.18230(8) 0.0172(5) Uani 1 1 d . . . . .
C00F C 0.1785(2) 0.1859(2) 0.80107(8) 0.0177(5) Uani 1 1 d . . . . .
C00G C 0.6093(2) 0.3394(2) 0.74545(8) 0.0171(5) Uani 1 1 d . . . . .
C00H C 0.1525(2) 0.2480(2) 0.88109(9) 0.0195(5) Uani 1 1 d . . . . .
H00H H 0.118624 0.304990 0.902414 0.023 Uiso 1 1 calc R U . . .
C00I C 0.5184(2) 0.04882(19) 0.75088(8) 0.0174(5) Uani 1 1 d . . . . .
C00J C 0.7449(2) 0.51481(19) 0.21564(8) 0.0167(5) Uani 1 1 d . . . . .
C00K C 0.6517(2) 0.46219(19) 0.20382(8) 0.0184(5) Uani 1 1 d . . . . .
C00L C 0.4449(2) 0.1685(2) 0.63332(8) 0.0193(5) Uani 1 1 d . . . . .
C00M C 0.6804(2) 0.2323(2) 0.76047(8) 0.0178(5) Uani 1 1 d . . . . .
C00N C 0.8631(2) 0.4763(2) 0.13870(9) 0.0206(5) Uani 1 1 d . . . . .
H00N H 0.935543 0.481608 0.116532 0.025 Uiso 1 1 calc R U . . .
C00O C 0.6783(2) 0.2925(2) 0.84179(9) 0.0199(5) Uani 1 1 d . . . . .
C00P C 0.6475(2) 0.0403(2) 0.75281(8) 0.0182(5) Uani 1 1 d . . . . .
C00Q C 0.7148(2) 0.2120(2) 0.80837(9) 0.0200(5) Uani 1 1 d . . . . .
H00Q H 0.765049 0.140319 0.818669 0.024 Uiso 1 1 calc R U . . .
C00R C 0.2714(2) 0.0634(2) 0.86827(9) 0.0198(5) Uani 1 1 d . . . . .
H00R H 0.321145 -0.006822 0.880524 0.024 Uiso 1 1 calc R U . . .
C00S C 0.4544(2) -0.0279(2) 0.77997(8) 0.0187(5) Uani 1 1 d . . . . .
C00T C 0.6015(2) 0.3956(2) 0.82587(9) 0.0196(5) Uani 1 1 d . . . . .
H00T H 0.573312 0.450951 0.848370 0.023 Uiso 1 1 calc R U . . .
C00U C 0.1319(2) 0.2714(2) 0.83151(9) 0.0184(5) Uani 1 1 d . . . . .
C00V C 0.7161(2) 0.4986(2) 0.67045(8) 0.0196(5) Uani 1 1 d . . . . .
C00W C 0.5254(2) -0.1177(2) 0.80814(9) 0.0213(5) Uani 1 1 d . . . . .
H00W H 0.483255 -0.171611 0.827076 0.026 Uiso 1 1 calc R U . . .
C00X C 0.2518(2) 0.0816(2) 0.81846(8) 0.0177(5) Uani 1 1 d . . . . .
C00Y C 0.5224(2) 0.2682(2) 0.54116(8) 0.0210(5) Uani 1 1 d . . . . .
C00Z C 0.2351(2) 0.1210(2) 0.95598(9) 0.0222(5) Uani 1 1 d . . . . .
C010 C 0.6919(2) 0.3451(2) 0.42819(8) 0.0215(5) Uani 1 1 d . . . . .
C011 C -0.0444(2) 0.3828(2) 0.55473(8) 0.0224(5) Uani 1 1 d . . . . .
C012 C 0.6508(2) 0.6085(2) 0.66423(9) 0.0234(5) Uani 1 1 d . . . . .
H012 H 0.568300 0.635084 0.653692 0.028 Uiso 1 1 calc R U . . .
C013 C 0.7750(2) 0.4532(2) 0.33932(8) 0.0210(5) Uani 1 1 d . . . . .
C014 C 0.0200(2) 0.2663(2) 0.65343(8) 0.0201(5) Uani 1 1 d . . . . .
H014 H -0.005511 0.344651 0.657714 0.024 Uiso 1 1 calc R U . . .
C015 C 0.3992(2) 0.1103(2) 0.68124(8) 0.0210(5) Uani 1 1 d . . . . .
H01A H 0.305944 0.132709 0.686315 0.025 Uiso 1 1 calc R U . . .
H01B H 0.421928 0.027064 0.680103 0.025 Uiso 1 1 calc R U . . .
C016 C 0.3111(2) -0.00946(19) 0.78490(9) 0.0193(5) Uani 1 1 d . . . . .
H01C H 0.285540 -0.081523 0.798230 0.023 Uiso 1 1 calc R U . . .
H01D H 0.279528 0.013142 0.752072 0.023 Uiso 1 1 calc R U . . .
C017 C -0.2521(2) 0.4822(2) 0.53468(9) 0.0241(5) Uani 1 1 d . . . . .
H017 H -0.332435 0.481792 0.524352 0.029 Uiso 1 1 calc R U . . .
C018 C 0.0681(2) 0.3907(2) 0.81179(9) 0.0192(5) Uani 1 1 d . . . . .
H01E H 0.055081 0.392431 0.776721 0.023 Uiso 1 1 calc R U . . .
H01F H -0.015560 0.413271 0.830132 0.023 Uiso 1 1 calc R U . . .
C019 C 0.5646(2) 0.4205(2) 0.77843(8) 0.0183(5) Uani 1 1 d . . . . .
C01A C 0.4728(2) 0.5315(2) 0.76442(9) 0.0196(5) Uani 1 1 d . . . . .
H01G H 0.510557 0.596491 0.768818 0.023 Uiso 1 1 calc R U . . .
H01H H 0.457365 0.536348 0.729450 0.023 Uiso 1 1 calc R U . . .
C01B C 0.7763(2) 0.4180(2) 0.12663(9) 0.0225(5) Uani 1 1 d . . . . .
C01C C 0.6705(2) 0.4131(2) 0.16005(9) 0.0212(5) Uani 1 1 d . . . . .
H01I H 0.608955 0.374515 0.152487 0.025 Uiso 1 1 calc R U . . .
C01D C -0.1627(2) 0.3823(2) 0.53982(9) 0.0233(5) Uani 1 1 d . . . . .
H01J H -0.181792 0.313277 0.533185 0.028 Uiso 1 1 calc R U . . .
C01E C 0.7140(2) -0.0506(2) 0.78161(9) 0.0219(5) Uani 1 1 d . . . . .
H01K H 0.802580 -0.057750 0.782137 0.026 Uiso 1 1 calc R U . . .
C01F C 0.6056(2) 0.1809(2) 0.56571(9) 0.0230(5) Uani 1 1 d . . . . .
H01L H 0.688756 0.154895 0.551231 0.028 Uiso 1 1 calc R U . . .
C01G C 0.6796(2) 0.3907(2) 0.66298(9) 0.0212(5) Uani 1 1 d . . . . .
H01M H 0.654347 0.396681 0.629199 0.025 Uiso 1 1 calc R U . . .
H01N H 0.754311 0.327843 0.666087 0.025 Uiso 1 1 calc R U . . .
C01H C 0.5663(2) 0.1323(2) 0.61133(9) 0.0225(5) Uani 1 1 d . . . . .
H01O H 0.623445 0.072980 0.627994 0.027 Uiso 1 1 calc R U . . .
C01I C -0.2246(3) 0.5828(2) 0.54458(9) 0.0257(6) Uani 1 1 d . . . . .
H01P H -0.286397 0.651214 0.541211 0.031 Uiso 1 1 calc R U . . .
C01J C -0.0170(2) 0.4841(2) 0.56404(9) 0.0260(6) Uani 1 1 d . . . . .
H01Q H 0.063964 0.485007 0.573647 0.031 Uiso 1 1 calc R U . . .
C01K C 0.8574(2) 0.3668(2) 0.36433(9) 0.0244(5) Uani 1 1 d . . . . .
H01R H 0.942479 0.344423 0.351092 0.029 Uiso 1 1 calc R U . . .
C01L C 0.6556(2) -0.1316(2) 0.80971(9) 0.0233(5) Uani 1 1 d . . . . .
C01M C 0.7100(2) 0.1358(2) 0.72800(9) 0.0197(5) Uani 1 1 d . . . . .
H01S H 0.677585 0.162833 0.695553 0.024 Uiso 1 1 calc R U . . .
H01T H 0.802673 0.108074 0.722987 0.024 Uiso 1 1 calc R U . . .
C01N C 0.6505(2) 0.4842(2) 0.35883(9) 0.0253(6) Uani 1 1 d . . . . .
H01U H 0.593570 0.542822 0.341735 0.030 Uiso 1 1 calc R U . . .
C01O C 0.0394(2) 0.1761(2) 0.68925(9) 0.0206(5) Uani 1 1 d . . . . .
C01P C 0.7119(2) 0.2672(2) 0.89519(9) 0.0240(5) Uani 1 1 d . . . . .
C01Q C 0.8242(2) 0.5169(2) 0.29290(9) 0.0239(5) Uani 1 1 d . . . . .
H01V H 0.857923 0.580436 0.301717 0.029 Uiso 1 1 calc R U . . .
H01W H 0.894435 0.465215 0.275938 0.029 Uiso 1 1 calc R U . . .
C01R C 0.4021(2) 0.3070(2) 0.56319(9) 0.0265(6) Uani 1 1 d . . . . .
H01X H 0.345526 0.367738 0.547027 0.032 Uiso 1 1 calc R U . . .
C01S C 0.3645(2) 0.2567(2) 0.60898(9) 0.0262(6) Uani 1 1 d . . . . .
H01Y H 0.281896 0.283555 0.623803 0.031 Uiso 1 1 calc R U . . .
C01T C 0.0518(3) 0.2734(2) 0.56027(9) 0.0268(6) Uani 1 1 d . . . . .
H01Z H 0.036835 0.221343 0.537682 0.032 Uiso 1 1 calc R U . . .
H H 0.137570 0.288893 0.551024 0.032 Uiso 1 1 calc R U . . .
C01U C 0.8157(2) 0.3130(2) 0.40861(9) 0.0262(6) Uani 1 1 d . . . . .
H01 H 0.872452 0.253903 0.425570 0.031 Uiso 1 1 calc R U . . .
C01V C 0.6084(2) 0.4305(2) 0.40307(9) 0.0249(5) Uani 1 1 d . . . . .
H1 H 0.522969 0.451972 0.416092 0.030 Uiso 1 1 calc R U . . .
C01W C -0.1071(3) 0.5842(2) 0.55940(9) 0.0268(6) Uani 1 1 d . . . . .
H2 H -0.088531 0.653243 0.566327 0.032 Uiso 1 1 calc R U . . .
C01X C 0.0375(2) 0.1767(2) 0.74308(9) 0.0222(5) Uani 1 1 d . . . . .
H3 H -0.035397 0.233643 0.755316 0.027 Uiso 1 1 calc R U . . .
HA H 0.030756 0.101150 0.760100 0.027 Uiso 1 1 calc R U . . .
C01Y C 0.1120(3) 0.0909(3) 0.98166(9) 0.0312(6) Uani 1 1 d . . . . .
H4 H 0.119229 0.075360 1.017084 0.047 Uiso 1 1 calc R U . . .
HB H 0.097218 0.023429 0.968982 0.047 Uiso 1 1 calc R U . . .
HC H 0.041141 0.154597 0.975311 0.047 Uiso 1 1 calc R U . . .
C01Z C 0.7880(3) 0.3659(3) 0.07821(10) 0.0319(6) Uani 1 1 d . . . . .
C020 C 0.7318(3) -0.2307(2) 0.84151(10) 0.0300(6) Uani 1 1 d D . . . .
C021 C 0.2569(3) 0.2260(2) 0.97665(9) 0.0310(6) Uani 1 1 d . . . . .
H02A H 0.181804 0.287129 0.973633 0.046 Uiso 1 1 calc R U . . .
H02B H 0.330233 0.251019 0.958229 0.046 Uiso 1 1 calc R U . . .
H02C H 0.272693 0.207106 1.011309 0.046 Uiso 1 1 calc R U . . .
C022 C 0.3453(3) 0.0218(2) 0.96782(10) 0.0333(6) Uani 1 1 d . . . . .
H02D H 0.352873 0.010997 1.003263 0.050 Uiso 1 1 calc R U . . .
H02E H 0.424079 0.038502 0.950546 0.050 Uiso 1 1 calc R U . . .
H02F H 0.329459 -0.047588 0.957215 0.050 Uiso 1 1 calc R U . . .
O023 O 0.1922(3) -0.1431(2) 0.69863(12) 0.0750(8) Uani 1 1 d . . . . .
H023 H 0.151763 -0.077309 0.690527 0.112 Uiso 1 1 calc R U . . .
C024 C 0.7583(3) 0.8462(2) 0.62480(11) 0.0316(6) Uani 1 1 d . . . . .
C025 C 0.7672(3) 0.3621(3) 0.90965(10) 0.0369(7) Uani 1 1 d . . . . .
H02G H 0.705719 0.434073 0.905708 0.055 Uiso 1 1 calc R U . . .
H02H H 0.844877 0.368025 0.888576 0.055 Uiso 1 1 calc R U . . .
H02I H 0.786743 0.345402 0.943972 0.055 Uiso 1 1 calc R U . . .
C026 C 0.9025(3) 0.3901(3) 0.04394(10) 0.0346(7) Uani 1 1 d . . . . .
H02J H 0.980183 0.358529 0.060138 0.052 Uiso 1 1 calc R U . . .
H02K H 0.894374 0.472277 0.036269 0.052 Uiso 1 1 calc R U . . .
H02L H 0.906231 0.355016 0.013545 0.052 Uiso 1 1 calc R U . . .
O027 O 0.4123(3) -0.1633(3) 0.63639(13) 0.0778(9) Uani 1 1 d . . . . .
H027 H 0.353982 -0.168932 0.658720 0.117 Uiso 1 1 calc R U . . .
C028 C 0.7106(3) 0.7945(2) 0.67426(10) 0.0318(6) Uani 1 1 d . . . . .
H02M H 0.756011 0.813833 0.700135 0.038 Uiso 1 1 calc R U . . .
H02N H 0.619438 0.827309 0.680893 0.038 Uiso 1 1 calc R U . . .
C029 C 0.5903(3) 0.2580(3) 0.92811(10) 0.0355(7) Uani 1 1 d . . . . .
H02O H 0.609330 0.242784 0.962499 0.053 Uiso 1 1 calc R U . . .
H02P H 0.555624 0.195955 0.919208 0.053 Uiso 1 1 calc R U . . .
H02Q H 0.528159 0.329443 0.923642 0.053 Uiso 1 1 calc R U . . .
C02A C 0.6947(3) 0.8493(2) 0.58399(12) 0.0399(7) Uani 1 1 d . . . . .
H02R H 0.620085 0.819363 0.587027 0.048 Uiso 1 1 calc R U . . .
C02B C 0.8663(3) 0.8918(2) 0.61962(13) 0.0402(7) Uani 1 1 d . . . . .
H02S H 0.910837 0.890439 0.647498 0.048 Uiso 1 1 calc R U . . .
C02C C 0.8084(3) 0.1556(3) 0.90401(11) 0.0419(8) Uani 1 1 d . . . . .
H02T H 0.885036 0.158186 0.881865 0.063 Uiso 1 1 calc R U . . .
H02U H 0.771982 0.092258 0.897688 0.063 Uiso 1 1 calc R U . . .
H02V H 0.829697 0.145189 0.938098 0.063 Uiso 1 1 calc R U . . .
C02D C 0.7395(4) 0.8963(3) 0.53788(12) 0.0471(8) Uani 1 1 d . . . . .
H02W H 0.695850 0.897935 0.509753 0.057 Uiso 1 1 calc R U . . .
C02E C 0.8478(4) 0.9401(3) 0.53399(14) 0.0502(9) Uani 1 1 d . . . . .
H02X H 0.879005 0.971095 0.502853 0.060 Uiso 1 1 calc R U . . .
C02F C 0.9103(3) 0.9396(3) 0.57410(14) 0.0494(9) Uani 1 1 d . . . . .
H02Y H 0.983452 0.971646 0.571100 0.059 Uiso 1 1 calc R U . . .
C02G C 0.8011(4) 0.2379(3) 0.08851(13) 0.0563(10) Uani 1 1 d . . . . .
H02Z H 0.806597 0.204793 0.057489 0.085 Uiso 1 1 calc R U . . .
HD H 0.727140 0.221000 0.109524 0.085 Uiso 1 1 calc R U . . .
HE H 0.877837 0.205435 0.105133 0.085 Uiso 1 1 calc R U . . .
C02H C 0.6691(3) 0.4189(4) 0.05087(12) 0.0543(10) Uani 1 1 d . . . . .
H02 H 0.664940 0.500459 0.042712 0.081 Uiso 1 1 calc R U . . .
HF H 0.593278 0.406874 0.071934 0.081 Uiso 1 1 calc R U . . .
HG H 0.673571 0.382933 0.020643 0.081 Uiso 1 1 calc R U . . .
C02I C 0.1229(4) -0.1952(3) 0.73760(14) 0.0597(10) Uani 1 1 d . . . . .
H5 H 0.048996 -0.213249 0.725480 0.090 Uiso 1 1 calc R U . . .
HH H 0.094796 -0.143480 0.763090 0.090 Uiso 1 1 calc R U . . .
HI H 0.176538 -0.265199 0.751380 0.090 Uiso 1 1 calc R U . . .
C1 C 0.6478(10) -0.2965(7) 0.8779(3) 0.0490(9) Uani 0.5 1 d D . P A 2
H1A H 0.587987 -0.243323 0.897619 0.073 Uiso 0.5 1 calc R U P A 2
H1B H 0.701219 -0.352442 0.899605 0.073 Uiso 0.5 1 calc R U P A 2
H1C H 0.600950 -0.335565 0.859662 0.073 Uiso 0.5 1 calc R U P A 2
C0 C 0.8433(7) -0.2031(6) 0.8609(3) 0.0490(9) Uani 0.5 1 d D . P A 2
H0A H 0.909555 -0.197206 0.834080 0.073 Uiso 0.5 1 calc R U P A 2
H0B H 0.875915 -0.263191 0.886193 0.073 Uiso 0.5 1 calc R U P A 2
H0C H 0.817445 -0.130664 0.875176 0.073 Uiso 0.5 1 calc R U P A 2
C02L C 0.3600(4) -0.0836(4) 0.59422(19) 0.0765(13) Uani 1 1 d . . . . .
H6 H 0.424463 -0.086053 0.566282 0.115 Uiso 1 1 calc R U . . .
HJ H 0.335851 -0.006313 0.603888 0.115 Uiso 1 1 calc R U . . .
HK H 0.285502 -0.106304 0.584878 0.115 Uiso 1 1 calc R U . . .
C2 C 0.7700(7) -0.3351(6) 0.8117(3) 0.0490(9) Uani 0.5 1 d D . P A 2
H2A H 0.693722 -0.359020 0.804918 0.073 Uiso 0.5 1 calc R U P A 2
H2B H 0.823111 -0.397514 0.830737 0.073 Uiso 0.5 1 calc R U P A 2
H2C H 0.817323 -0.314822 0.780696 0.073 Uiso 0.5 1 calc R U P A 2
C3 C 0.8054(7) -0.1765(6) 0.8749(3) 0.0490(9) Uani 0.5 1 d D . P A 1
H3A H 0.866093 -0.137991 0.854286 0.073 Uiso 0.5 1 calc R U P A 1
H3B H 0.850643 -0.236203 0.897593 0.073 Uiso 0.5 1 calc R U P A 1
H3C H 0.745236 -0.121475 0.893612 0.073 Uiso 0.5 1 calc R U P A 1
C4 C 0.6468(10) -0.2720(7) 0.8861(3) 0.0490(9) Uani 0.5 1 d D . P A 1
H4A H 0.614513 -0.210087 0.906751 0.073 Uiso 0.5 1 calc R U P A 1
H4B H 0.696457 -0.336431 0.905262 0.073 Uiso 0.5 1 calc R U P A 1
H4C H 0.575576 -0.295587 0.874394 0.073 Uiso 0.5 1 calc R U P A 1
C5 C 0.8199(7) -0.3106(6) 0.8097(3) 0.0490(9) Uani 0.5 1 d D . P A 1
H5A H 0.772683 -0.331976 0.785414 0.073 Uiso 0.5 1 calc R U P A 1
H5B H 0.858176 -0.378729 0.830136 0.073 Uiso 0.5 1 calc R U P A 1
H5C H 0.886580 -0.273285 0.792864 0.073 Uiso 0.5 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00G 1.393(3) . ?
O001 C01G 1.441(3) . ?
O002 C00J 1.385(3) . ?
O002 C01Q 1.442(3) . ?
O003 C00F 1.397(3) . ?
O003 C01X 1.442(3) . ?
O004 C00I 1.384(3) . ?
O004 C015 1.446(3) . ?
N005 N00B 1.342(3) . ?
N005 C014 1.350(3) . ?
N005 C01T 1.470(3) . ?
N006 N00C 1.316(3) . ?
N006 C00V 1.368(3) . ?
N007 N00C 1.346(3) . ?
N007 C012 1.345(3) . ?
N007 C028 1.467(3) . ?
N008 N009 1.254(3) . ?
N008 C00Y 1.433(3) . ?
N009 C010 1.432(3) . ?
N00A N00B 1.316(3) . ?
N00A C01O 1.355(3) . ?
C00D C00H 1.394(3) . ?
C00D C00R 1.389(3) . ?
C00D C00Z 1.537(3) . ?
C00E C00J 1.391(3) . ?
C00E C00N 1.400(3) . ?
C00E C018 1.519(3) 2_666 ?
C00F C00U 1.390(3) . ?
C00F C00X 1.401(3) . ?
C00G C00M 1.400(3) . ?
C00G C019 1.396(3) . ?
C00H H00H 0.9500 . ?
C00H C00U 1.394(3) . ?
C00I C00P 1.392(3) . ?
C00I C00S 1.402(3) . ?
C00J C00K 1.396(3) . ?
C00K C01A 1.520(3) 2_666 ?
C00K C01C 1.388(3) . ?
C00L C015 1.504(3) . ?
C00L C01H 1.392(3) . ?
C00L C01S 1.381(3) . ?
C00M C00Q 1.391(3) . ?
C00M C01M 1.520(3) . ?
C00N H00N 0.9500 . ?
C00N C01B 1.386(3) . ?
C00O C00Q 1.392(3) . ?
C00O C00T 1.396(3) . ?
C00O C01P 1.535(3) . ?
C00P C01E 1.391(3) . ?
C00P C01M 1.520(3) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00X 1.397(3) . ?
C00S C00W 1.395(3) . ?
C00S C016 1.517(3) . ?
C00T H00T 0.9500 . ?
C00T C019 1.390(3) . ?
C00U C018 1.525(3) . ?
C00V C012 1.368(3) . ?
C00V C01G 1.493(3) . ?
C00W H00W 0.9500 . ?
C00W C01L 1.393(3) . ?
C00X C016 1.518(3) . ?
C00Y C01F 1.394(3) . ?
C00Y C01R 1.388(4) . ?
C00Z C01Y 1.536(3) . ?
C00Z C021 1.533(4) . ?
C00Z C022 1.535(4) . ?
C010 C01U 1.384(4) . ?
C010 C01V 1.389(4) . ?
C011 C01D 1.395(3) . ?
C011 C01J 1.387(4) . ?
C011 C01T 1.505(4) . ?
C012 H012 0.9500 . ?
C013 C01K 1.388(4) . ?
C013 C01N 1.388(3) . ?
C013 C01Q 1.517(3) . ?
C014 H014 0.9500 . ?
C014 C01O 1.376(3) . ?
C015 H01A 0.9900 . ?
C015 H01B 0.9900 . ?
C016 H01C 0.9900 . ?
C016 H01D 0.9900 . ?
C017 H017 0.9500 . ?
C017 C01D 1.382(4) . ?
C017 C01I 1.384(4) . ?
C018 H01E 0.9900 . ?
C018 H01F 0.9900 . ?
C019 C01A 1.527(3) . ?
C01A H01G 0.9900 . ?
C01A H01H 0.9900 . ?
C01B C01C 1.397(3) . ?
C01B C01Z 1.529(3) . ?
C01C H01I 0.9500 . ?
C01D H01J 0.9500 . ?
C01E H01K 0.9500 . ?
C01E C01L 1.393(3) . ?
C01F H01L 0.9500 . ?
C01F C01H 1.384(3) . ?
C01G H01M 0.9900 . ?
C01G H01N 0.9900 . ?
C01H H01O 0.9500 . ?
C01I H01P 0.9500 . ?
C01I C01W 1.389(4) . ?
C01J H01Q 0.9500 . ?
C01J C01W 1.386(4) . ?
C01K H01R 0.9500 . ?
C01K C01U 1.388(3) . ?
C01L C020 1.539(3) . ?
C01M H01S 0.9900 . ?
C01M H01T 0.9900 . ?
C01N H01U 0.9500 . ?
C01N C01V 1.388(3) . ?
C01O C01X 1.483(3) . ?
C01P C025 1.523(4) . ?
C01P C029 1.534(4) . ?
C01P C02C 1.533(4) . ?
C01Q H01V 0.9900 . ?
C01Q H01W 0.9900 . ?
C01R H01X 0.9500 . ?
C01R C01S 1.390(3) . ?
C01S H01Y 0.9500 . ?
C01T H01Z 0.9900 . ?
C01T H 0.9900 . ?
C01U H01 0.9500 . ?
C01V H1 0.9500 . ?
C01W H2 0.9500 . ?
C01X H3 0.9900 . ?
C01X HA 0.9900 . ?
C01Y H4 0.9800 . ?
C01Y HB 0.9800 . ?
C01Y HC 0.9800 . ?
C01Z C026 1.535(4) . ?
C01Z C02G 1.522(4) . ?
C01Z C02H 1.546(4) . ?
C020 C1 1.546(9) . ?
C020 C0 1.496(8) . ?
C020 C2 1.552(7) . ?
C020 C3 1.571(8) . ?
C020 C4 1.552(9) . ?
C020 C5 1.498(8) . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 H02D 0.9800 . ?
C022 H02E 0.9800 . ?
C022 H02F 0.9800 . ?
O023 H023 0.8400 . ?
O023 C02I 1.406(5) . ?
C024 C028 1.514(4) . ?
C024 C02A 1.378(4) . ?
C024 C02B 1.390(4) . ?
C025 H02G 0.9800 . ?
C025 H02H 0.9800 . ?
C025 H02I 0.9800 . ?
C026 H02J 0.9800 . ?
C026 H02K 0.9800 . ?
C026 H02L 0.9800 . ?
O027 H027 0.8400 . ?
O027 C02L 1.496(5) . ?
C028 H02M 0.9900 . ?
C028 H02N 0.9900 . ?
C029 H02O 0.9800 . ?
C029 H02P 0.9800 . ?
C029 H02Q 0.9800 . ?
C02A H02R 0.9500 . ?
C02A C02D 1.407(4) . ?
C02B H02S 0.9500 . ?
C02B C02F 1.394(5) . ?
C02C H02T 0.9800 . ?
C02C H02U 0.9800 . ?
C02C H02V 0.9800 . ?
C02D H02W 0.9500 . ?
C02D C02E 1.382(5) . ?
C02E H02X 0.9500 . ?
C02E C02F 1.361(5) . ?
C02F H02Y 0.9500 . ?
C02G H02Z 0.9800 . ?
C02G HD 0.9800 . ?
C02G HE 0.9800 . ?
C02H H02 0.9800 . ?
C02H HF 0.9800 . ?
C02H HG 0.9800 . ?
C02I H5 0.9800 . ?
C02I HH 0.9800 . ?
C02I HI 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C02L H6 0.9800 . ?
C02L HJ 0.9800 . ?
C02L HK 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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
C00G O001 C01G 113.28(17) . . ?
C00J O002 C01Q 115.48(18) . . ?
C00F O003 C01X 112.81(17) . . ?
C00I O004 C015 115.12(18) . . ?
N00B N005 C014 111.2(2) . . ?
N00B N005 C01T 119.5(2) . . ?
C014 N005 C01T 129.1(2) . . ?
N00C N006 C00V 108.9(2) . . ?
N00C N007 C028 119.9(2) . . ?
C012 N007 N00C 111.2(2) . . ?
C012 N007 C028 128.8(2) . . ?
N009 N008 C00Y 113.8(2) . . ?
N008 N009 C010 114.2(2) . . ?
N00B N00A C01O 109.5(2) . . ?
N00A N00B N005 106.7(2) . . ?
N006 N00C N007 106.9(2) . . ?
C00H C00D C00Z 120.2(2) . . ?
C00R C00D C00H 117.3(2) . . ?
C00R C00D C00Z 122.4(2) . . ?
C00J C00E C00N 118.3(2) . . ?
C00J C00E C018 121.9(2) . 2_666 ?
C00N C00E C018 119.1(2) . 2_666 ?
O003 C00F C00X 119.0(2) . . ?
C00U C00F O003 119.5(2) . . ?
C00U C00F C00X 121.6(2) . . ?
O001 C00G C00M 119.2(2) . . ?
O001 C00G C019 119.4(2) . . ?
C019 C00G C00M 121.4(2) . . ?
C00D C00H H00H 118.7 . . ?
C00D C00H C00U 122.5(2) . . ?
C00U C00H H00H 118.7 . . ?
O004 C00I C00P 117.4(2) . . ?
O004 C00I C00S 121.6(2) . . ?
C00P C00I C00S 120.9(2) . . ?
O002 C00J C00E 121.1(2) . . ?
O002 C00J C00K 117.9(2) . . ?
C00E C00J C00K 120.9(2) . . ?
C00J C00K C01A 120.8(2) . 2_666 ?
C01C C00K C00J 118.4(2) . . ?
C01C C00K C01A 120.6(2) . 2_666 ?
C01H C00L C015 121.3(2) . . ?
C01S C00L C015 120.3(2) . . ?
C01S C00L C01H 118.3(2) . . ?
C00G C00M C01M 122.2(2) . . ?
C00Q C00M C00G 118.0(2) . . ?
C00Q C00M C01M 119.5(2) . . ?
C00E C00N H00N 118.7 . . ?
C01B C00N C00E 122.6(2) . . ?
C01B C00N H00N 118.7 . . ?
C00Q C00O C00T 117.2(2) . . ?
C00Q C00O C01P 122.1(2) . . ?
C00T C00O C01P 120.6(2) . . ?
C00I C00P C01M 119.7(2) . . ?
C01E C00P C00I 118.7(2) . . ?
C01E C00P C01M 121.3(2) . . ?
C00M C00Q C00O 122.6(2) . . ?
C00M C00Q H00Q 118.7 . . ?
C00O C00Q H00Q 118.7 . . ?
C00D C00R H00R 118.7 . . ?
C00D C00R C00X 122.5(2) . . ?
C00X C00R H00R 118.7 . . ?
C00I C00S C016 121.8(2) . . ?
C00W C00S C00I 118.0(2) . . ?
C00W C00S C016 119.9(2) . . ?
C00O C00T H00T 118.7 . . ?
C019 C00T C00O 122.6(2) . . ?
C019 C00T H00T 118.7 . . ?
C00F C00U C00H 118.1(2) . . ?
C00F C00U C018 122.2(2) . . ?
C00H C00U C018 119.6(2) . . ?
N006 C00V C01G 121.4(2) . . ?
C012 C00V N006 108.1(2) . . ?
C012 C00V C01G 130.5(2) . . ?
C00S C00W H00W 118.6 . . ?
C01L C00W C00S 122.8(2) . . ?
C01L C00W H00W 118.6 . . ?
C00F C00X C016 122.2(2) . . ?
C00R C00X C00F 117.9(2) . . ?
C00R C00X C016 120.0(2) . . ?
C01F C00Y N008 124.9(2) . . ?
C01R C00Y N008 115.5(2) . . ?
C01R C00Y C01F 119.6(2) . . ?
C01Y C00Z C00D 108.1(2) . . ?
C021 C00Z C00D 111.2(2) . . ?
C021 C00Z C01Y 108.6(2) . . ?
C021 C00Z C022 108.4(2) . . ?
C022 C00Z C00D 111.9(2) . . ?
C022 C00Z C01Y 108.6(2) . . ?
C01U C010 N009 115.6(2) . . ?
C01U C010 C01V 119.9(2) . . ?
C01V C010 N009 124.5(2) . . ?
C01D C011 C01T 119.5(2) . . ?
C01J C011 C01D 119.6(2) . . ?
C01J C011 C01T 120.9(2) . . ?
N007 C012 C00V 104.9(2) . . ?
N007 C012 H012 127.5 . . ?
C00V C012 H012 127.5 . . ?
C01K C013 C01Q 119.6(2) . . ?
C01N C013 C01K 119.3(2) . . ?
C01N C013 C01Q 121.0(2) . . ?
N005 C014 H014 127.7 . . ?
N005 C014 C01O 104.5(2) . . ?
C01O C014 H014 127.7 . . ?
O004 C015 C00L 110.98(19) . . ?
O004 C015 H01A 109.4 . . ?
O004 C015 H01B 109.4 . . ?
C00L C015 H01A 109.4 . . ?
C00L C015 H01B 109.4 . . ?
H01A C015 H01B 108.0 . . ?
C00S C016 C00X 111.52(19) . . ?
C00S C016 H01C 109.3 . . ?
C00S C016 H01D 109.3 . . ?
C00X C016 H01C 109.3 . . ?
C00X C016 H01D 109.3 . . ?
H01C C016 H01D 108.0 . . ?
C01D C017 H017 120.0 . . ?
C01D C017 C01I 120.0(2) . . ?
C01I C017 H017 120.0 . . ?
C00E C018 C00U 108.71(19) 2_666 . ?
C00E C018 H01E 109.9 2_666 . ?
C00E C018 H01F 109.9 2_666 . ?
C00U C018 H01E 109.9 . . ?
C00U C018 H01F 109.9 . . ?
H01E C018 H01F 108.3 . . ?
C00G C019 C01A 122.0(2) . . ?
C00T C019 C00G 118.0(2) . . ?
C00T C019 C01A 119.9(2) . . ?
C00K C01A C019 110.31(18) 2_666 . ?
C00K C01A H01G 109.6 2_666 . ?
C00K C01A H01H 109.6 2_666 . ?
C019 C01A H01G 109.6 . . ?
C019 C01A H01H 109.6 . . ?
H01G C01A H01H 108.1 . . ?
C00N C01B C01C 116.9(2) . . ?
C00N C01B C01Z 123.3(2) . . ?
C01C C01B C01Z 119.7(2) . . ?
C00K C01C C01B 122.7(2) . . ?
C00K C01C H01I 118.6 . . ?
C01B C01C H01I 118.6 . . ?
C011 C01D H01J 119.9 . . ?
C017 C01D C011 120.1(2) . . ?
C017 C01D H01J 119.9 . . ?
C00P C01E H01K 118.7 . . ?
C00P C01E C01L 122.5(2) . . ?
C01L C01E H01K 118.7 . . ?
C00Y C01F H01L 120.2 . . ?
C01H C01F C00Y 119.6(2) . . ?
C01H C01F H01L 120.2 . . ?
O001 C01G C00V 113.65(19) . . ?
O001 C01G H01M 108.8 . . ?
O001 C01G H01N 108.8 . . ?
C00V C01G H01M 108.8 . . ?
C00V C01G H01N 108.8 . . ?
H01M C01G H01N 107.7 . . ?
C00L C01H H01O 119.3 . . ?
C01F C01H C00L 121.4(2) . . ?
C01F C01H H01O 119.3 . . ?
C017 C01I H01P 119.8 . . ?
C017 C01I C01W 120.3(2) . . ?
C01W C01I H01P 119.8 . . ?
C011 C01J H01Q 119.8 . . ?
C01W C01J C011 120.4(2) . . ?
C01W C01J H01Q 119.8 . . ?
C013 C01K H01R 119.9 . . ?
C01U C01K C013 120.2(2) . . ?
C01U C01K H01R 119.9 . . ?
C00W C01L C01E 116.9(2) . . ?
C00W C01L C020 121.9(2) . . ?
C01E C01L C020 121.2(2) . . ?
C00M C01M H01S 109.9 . . ?
C00M C01M H01T 109.9 . . ?
C00P C01M C00M 108.71(19) . . ?
C00P C01M H01S 109.9 . . ?
C00P C01M H01T 109.9 . . ?
H01S C01M H01T 108.3 . . ?
C013 C01N H01U 119.6 . . ?
C013 C01N C01V 120.7(2) . . ?
C01V C01N H01U 119.6 . . ?
N00A C01O C014 108.0(2) . . ?
N00A C01O C01X 122.5(2) . . ?
C014 C01O C01X 129.2(2) . . ?
C025 C01P C00O 110.5(2) . . ?
C025 C01P C029 109.5(2) . . ?
C025 C01P C02C 107.9(2) . . ?
C029 C01P C00O 108.1(2) . . ?
C02C C01P C00O 112.6(2) . . ?
C02C C01P C029 108.3(2) . . ?
O002 C01Q C013 111.89(19) . . ?
O002 C01Q H01V 109.2 . . ?
O002 C01Q H01W 109.2 . . ?
C013 C01Q H01V 109.2 . . ?
C013 C01Q H01W 109.2 . . ?
H01V C01Q H01W 107.9 . . ?
C00Y C01R H01X 120.1 . . ?
C00Y C01R C01S 119.8(2) . . ?
C01S C01R H01X 120.1 . . ?
C00L C01S C01R 121.3(2) . . ?
C00L C01S H01Y 119.4 . . ?
C01R C01S H01Y 119.4 . . ?
N005 C01T C011 111.6(2) . . ?
N005 C01T H01Z 109.3 . . ?
N005 C01T H 109.3 . . ?
C011 C01T H01Z 109.3 . . ?
C011 C01T H 109.3 . . ?
H01Z C01T H 108.0 . . ?
C010 C01U C01K 120.3(2) . . ?
C010 C01U H01 119.9 . . ?
C01K C01U H01 119.9 . . ?
C010 C01V H1 120.2 . . ?
C01N C01V C010 119.6(2) . . ?
C01N C01V H1 120.2 . . ?
C01I C01W H2 120.2 . . ?
C01J C01W C01I 119.6(2) . . ?
C01J C01W H2 120.2 . . ?
O003 C01X C01O 106.40(18) . . ?
O003 C01X H3 110.4 . . ?
O003 C01X HA 110.4 . . ?
C01O C01X H3 110.4 . . ?
C01O C01X HA 110.4 . . ?
H3 C01X HA 108.6 . . ?
C00Z C01Y H4 109.5 . . ?
C00Z C01Y HB 109.5 . . ?
C00Z C01Y HC 109.5 . . ?
H4 C01Y HB 109.5 . . ?
H4 C01Y HC 109.5 . . ?
HB C01Y HC 109.5 . . ?
C01B C01Z C026 112.4(2) . . ?
C01B C01Z C02H 108.9(2) . . ?
C026 C01Z C02H 106.9(2) . . ?
C02G C01Z C01B 109.6(2) . . ?
C02G C01Z C026 108.5(2) . . ?
C02G C01Z C02H 110.5(3) . . ?
C01L C020 C1 113.4(4) . . ?
C01L C020 C2 108.6(3) . . ?
C01L C020 C3 106.5(3) . . ?
C01L C020 C4 110.8(4) . . ?
C1 C020 C2 89.0(5) . . ?
C0 C020 C01L 114.1(3) . . ?
C0 C020 C1 116.8(6) . . ?
C0 C020 C2 112.1(4) . . ?
C4 C020 C3 92.3(5) . . ?
C5 C020 C01L 110.4(3) . . ?
C5 C020 C3 111.8(5) . . ?
C5 C020 C4 122.7(5) . . ?
C00Z C021 H02A 109.5 . . ?
C00Z C021 H02B 109.5 . . ?
C00Z C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C00Z C022 H02D 109.5 . . ?
C00Z C022 H02E 109.5 . . ?
C00Z C022 H02F 109.5 . . ?
H02D C022 H02E 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C02I O023 H023 109.5 . . ?
C02A C024 C028 120.4(3) . . ?
C02A C024 C02B 118.8(3) . . ?
C02B C024 C028 120.9(3) . . ?
C01P C025 H02G 109.5 . . ?
C01P C025 H02H 109.5 . . ?
C01P C025 H02I 109.5 . . ?
H02G C025 H02H 109.5 . . ?
H02G C025 H02I 109.5 . . ?
H02H C025 H02I 109.5 . . ?
C01Z C026 H02J 109.5 . . ?
C01Z C026 H02K 109.5 . . ?
C01Z C026 H02L 109.5 . . ?
H02J C026 H02K 109.5 . . ?
H02J C026 H02L 109.5 . . ?
H02K C026 H02L 109.5 . . ?
C02L O027 H027 109.5 . . ?
N007 C028 C024 111.8(2) . . ?
N007 C028 H02M 109.3 . . ?
N007 C028 H02N 109.3 . . ?
C024 C028 H02M 109.3 . . ?
C024 C028 H02N 109.3 . . ?
H02M C028 H02N 107.9 . . ?
C01P C029 H02O 109.5 . . ?
C01P C029 H02P 109.5 . . ?
C01P C029 H02Q 109.5 . . ?
H02O C029 H02P 109.5 . . ?
H02O C029 H02Q 109.5 . . ?
H02P C029 H02Q 109.5 . . ?
C024 C02A H02R 119.7 . . ?
C024 C02A C02D 120.5(3) . . ?
C02D C02A H02R 119.7 . . ?
C024 C02B H02S 119.5 . . ?
C024 C02B C02F 120.9(3) . . ?
C02F C02B H02S 119.5 . . ?
C01P C02C H02T 109.5 . . ?
C01P C02C H02U 109.5 . . ?
C01P C02C H02V 109.5 . . ?
H02T C02C H02U 109.5 . . ?
H02T C02C H02V 109.5 . . ?
H02U C02C H02V 109.5 . . ?
C02A C02D H02W 120.4 . . ?
C02E C02D C02A 119.2(3) . . ?
C02E C02D H02W 120.4 . . ?
C02D C02E H02X 119.5 . . ?
C02F C02E C02D 121.0(3) . . ?
C02F C02E H02X 119.5 . . ?
C02B C02F H02Y 120.2 . . ?
C02E C02F C02B 119.6(3) . . ?
C02E C02F H02Y 120.2 . . ?
C01Z C02G H02Z 109.5 . . ?
C01Z C02G HD 109.5 . . ?
C01Z C02G HE 109.5 . . ?
H02Z C02G HD 109.5 . . ?
H02Z C02G HE 109.5 . . ?
HD C02G HE 109.5 . . ?
C01Z C02H H02 109.5 . . ?
C01Z C02H HF 109.5 . . ?
C01Z C02H HG 109.5 . . ?
H02 C02H HF 109.5 . . ?
H02 C02H HG 109.5 . . ?
HF C02H HG 109.5 . . ?
O023 C02I H5 109.5 . . ?
O023 C02I HH 109.5 . . ?
O023 C02I HI 109.5 . . ?
H5 C02I HH 109.5 . . ?
H5 C02I HI 109.5 . . ?
HH C02I HI 109.5 . . ?
C020 C1 H1A 109.5 . . ?
C020 C1 H1B 109.5 . . ?
C020 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C020 C0 H0A 109.5 . . ?
C020 C0 H0B 109.5 . . ?
C020 C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
O027 C02L H6 109.5 . . ?
O027 C02L HJ 109.5 . . ?
O027 C02L HK 109.5 . . ?
H6 C02L HJ 109.5 . . ?
H6 C02L HK 109.5 . . ?
HJ C02L HK 109.5 . . ?
C020 C2 H2A 109.5 . . ?
C020 C2 H2B 109.5 . . ?
C020 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C020 C3 H3A 109.5 . . ?
C020 C3 H3B 109.5 . . ?
C020 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C020 C4 H4A 109.5 . . ?
C020 C4 H4B 109.5 . . ?
C020 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C020 C5 H5A 109.5 . . ?
C020 C5 H5B 109.5 . . ?
C020 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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 C00G C00M C00Q 177.7(2) . . . . ?
O001 C00G C00M C01M -8.1(3) . . . . ?
O001 C00G C019 C00T -177.83(19) . . . . ?
O001 C00G C019 C01A 5.0(3) . . . . ?
O002 C00J C00K C01A 7.5(3) . . . 2_666 ?
O002 C00J C00K C01C -178.3(2) . . . . ?
O003 C00F C00U C00H 177.29(19) . . . . ?
O003 C00F C00U C018 -7.1(3) . . . . ?
O003 C00F C00X C00R -178.39(19) . . . . ?
O003 C00F C00X C016 2.8(3) . . . . ?
O004 C00I C00P C01E -179.7(2) . . . . ?
O004 C00I C00P C01M 6.5(3) . . . . ?
O004 C00I C00S C00W 179.8(2) . . . . ?
O004 C00I C00S C016 -5.8(3) . . . . ?
N005 C014 C01O N00A -0.1(3) . . . . ?
N005 C014 C01O C01X 173.8(2) . . . . ?
N006 C00V C012 N007 -0.7(3) . . . . ?
N006 C00V C01G O001 113.7(2) . . . . ?
N008 N009 C010 C01U 173.3(2) . . . . ?
N008 N009 C010 C01V -5.7(4) . . . . ?
N008 C00Y C01F C01H -179.8(2) . . . . ?
N008 C00Y C01R C01S 179.5(2) . . . . ?
N009 N008 C00Y C01F 2.1(3) . . . . ?
N009 N008 C00Y C01R -179.0(2) . . . . ?
N009 C010 C01U C01K -178.1(2) . . . . ?
N009 C010 C01V C01N 177.9(2) . . . . ?
N00A C01O C01X O003 97.2(3) . . . . ?
N00B N005 C014 C01O 0.1(3) . . . . ?
N00B N005 C01T C011 150.8(2) . . . . ?
N00B N00A C01O C014 0.1(3) . . . . ?
N00B N00A C01O C01X -174.3(2) . . . . ?
N00C N006 C00V C012 -0.1(3) . . . . ?
N00C N006 C00V C01G 179.4(2) . . . . ?
N00C N007 C012 C00V 1.2(3) . . . . ?
N00C N007 C028 C024 86.4(3) . . . . ?
C00D C00H C00U C00F 2.1(3) . . . . ?
C00D C00H C00U C018 -173.7(2) . . . . ?
C00D C00R C00X C00F 0.2(3) . . . . ?
C00D C00R C00X C016 179.1(2) . . . . ?
C00E C00J C00K C01A -167.8(2) . . . 2_666 ?
C00E C00J C00K C01C 6.3(3) . . . . ?
C00E C00N C01B C01C 0.5(4) . . . . ?
C00E C00N C01B C01Z 177.1(2) . . . . ?
C00F O003 C01X C01O -167.51(19) . . . . ?
C00F C00U C018 C00E -112.2(2) . . . 2_666 ?
C00F C00X C016 C00S 113.0(2) . . . . ?
C00G O001 C01G C00V -66.0(3) . . . . ?
C00G C00M C00Q C00O 1.8(3) . . . . ?
C00G C00M C01M C00P -116.3(2) . . . . ?
C00G C019 C01A C00K 117.2(2) . . . 2_666 ?
C00H C00D C00R C00X -2.4(3) . . . . ?
C00H C00D C00Z C01Y 78.8(3) . . . . ?
C00H C00D C00Z C021 -40.3(3) . . . . ?
C00H C00D C00Z C022 -161.6(2) . . . . ?
C00H C00U C018 C00E 63.3(3) . . . 2_666 ?
C00I O004 C015 C00L -124.7(2) . . . . ?
C00I C00P C01E C01L -1.9(4) . . . . ?
C00I C00P C01M C00M 78.1(3) . . . . ?
C00I C00S C00W C01L 2.2(4) . . . . ?
C00I C00S C016 C00X -75.8(3) . . . . ?
C00J O002 C01Q C013 -114.9(2) . . . . ?
C00J C00E C00N C01B 3.1(3) . . . . ?
C00J C00K C01C C01B -2.5(4) . . . . ?
C00M C00G C019 C00T 5.3(3) . . . . ?
C00M C00G C019 C01A -171.9(2) . . . . ?
C00N C00E C00J O002 178.2(2) . . . . ?
C00N C00E C00J C00K -6.6(3) . . . . ?
C00N C01B C01C C00K -0.9(4) . . . . ?
C00N C01B C01Z C026 -2.5(4) . . . . ?
C00N C01B C01Z C02G 118.2(3) . . . . ?
C00N C01B C01Z C02H -120.8(3) . . . . ?
C00O C00T C019 C00G -1.5(3) . . . . ?
C00O C00T C019 C01A 175.7(2) . . . . ?
C00P C00I C00S C00W -4.6(3) . . . . ?
C00P C00I C00S C016 169.8(2) . . . . ?
C00P C01E C01L C00W -0.4(4) . . . . ?
C00P C01E C01L C020 -179.5(2) . . . . ?
C00Q C00M C01M C00P 57.9(3) . . . . ?
C00Q C00O C00T C019 -1.9(3) . . . . ?
C00Q C00O C01P C025 131.6(3) . . . . ?
C00Q C00O C01P C029 -108.6(3) . . . . ?
C00Q C00O C01P C02C 10.9(3) . . . . ?
C00R C00D C00H C00U 1.2(3) . . . . ?
C00R C00D C00Z C01Y -99.3(3) . . . . ?
C00R C00D C00Z C021 141.6(2) . . . . ?
C00R C00D C00Z C022 20.3(3) . . . . ?
C00R C00X C016 C00S -65.7(3) . . . . ?
C00S C00I C00P C01E 4.5(3) . . . . ?
C00S C00I C00P C01M -169.3(2) . . . . ?
C00S C00W C01L C01E 0.2(4) . . . . ?
C00S C00W C01L C020 179.3(2) . . . . ?
C00T C00O C00Q C00M 1.8(3) . . . . ?
C00T C00O C01P C025 -53.1(3) . . . . ?
C00T C00O C01P C029 66.7(3) . . . . ?
C00T C00O C01P C02C -173.8(2) . . . . ?
C00T C019 C01A C00K -59.9(3) . . . 2_666 ?
C00U C00F C00X C00R 3.3(3) . . . . ?
C00U C00F C00X C016 -175.6(2) . . . . ?
C00V N006 N00C N007 0.8(3) . . . . ?
C00W C00S C016 C00X 98.5(3) . . . . ?
C00W C01L C020 C1 -11.1(5) . . . . ?
C00W C01L C020 C0 -148.2(4) . . . . ?
C00W C01L C020 C2 86.0(4) . . . . ?
C00W C01L C020 C3 -125.7(4) . . . . ?
C00W C01L C020 C4 -26.6(5) . . . . ?
C00W C01L C020 C5 112.7(4) . . . . ?
C00X C00F C00U C00H -4.4(3) . . . . ?
C00X C00F C00U C018 171.3(2) . . . . ?
C00Y N008 N009 C010 -178.0(2) . . . . ?
C00Y C01F C01H C00L 0.2(4) . . . . ?
C00Y C01R C01S C00L 0.2(4) . . . . ?
C00Z C00D C00H C00U -177.0(2) . . . . ?
C00Z C00D C00R C00X 175.7(2) . . . . ?
C011 C01J C01W C01I -1.0(4) . . . . ?
C012 N007 N00C N006 -1.2(3) . . . . ?
C012 N007 C028 C024 -89.0(3) . . . . ?
C012 C00V C01G O001 -67.0(3) . . . . ?
C013 C01K C01U C010 -0.1(4) . . . . ?
C013 C01N C01V C010 0.3(4) . . . . ?
C014 N005 N00B N00A 0.0(3) . . . . ?
C014 N005 C01T C011 -35.6(3) . . . . ?
C014 C01O C01X O003 -76.0(3) . . . . ?
C015 O004 C00I C00P 117.3(2) . . . . ?
C015 O004 C00I C00S -66.9(3) . . . . ?
C015 C00L C01H C01F 175.7(2) . . . . ?
C015 C00L C01S C01R -175.9(2) . . . . ?
C016 C00S C00W C01L -172.3(2) . . . . ?
C017 C01I C01W C01J 0.3(4) . . . . ?
C018 C00E C00J O002 -11.1(3) 2_666 . . . ?
C018 C00E C00J C00K 164.1(2) 2_666 . . . ?
C018 C00E C00N C01B -167.8(2) 2_666 . . . ?
C019 C00G C00M C00Q -5.4(3) . . . . ?
C019 C00G C00M C01M 168.8(2) . . . . ?
C01A C00K C01C C01B 171.7(2) 2_666 . . . ?
C01C C01B C01Z C026 174.0(2) . . . . ?
C01C C01B C01Z C02G -65.3(3) . . . . ?
C01C C01B C01Z C02H 55.7(3) . . . . ?
C01D C011 C01J C01W 1.1(4) . . . . ?
C01D C011 C01T N005 -93.0(3) . . . . ?
C01D C017 C01I C01W 0.4(4) . . . . ?
C01E C00P C01M C00M -95.5(3) . . . . ?
C01E C01L C020 C1 167.9(4) . . . . ?
C01E C01L C020 C0 30.9(5) . . . . ?
C01E C01L C020 C2 -94.9(4) . . . . ?
C01E C01L C020 C3 53.4(4) . . . . ?
C01E C01L C020 C4 152.4(4) . . . . ?
C01E C01L C020 C5 -68.2(4) . . . . ?
C01F C00Y C01R C01S -1.5(4) . . . . ?
C01G O001 C00G C00M -79.0(2) . . . . ?
C01G O001 C00G C019 104.0(2) . . . . ?
C01G C00V C012 N007 180.0(2) . . . . ?
C01H C00L C015 O004 74.9(3) . . . . ?
C01H C00L C01S C01R 1.4(4) . . . . ?
C01I C017 C01D C011 -0.3(4) . . . . ?
C01J C011 C01D C017 -0.4(4) . . . . ?
C01J C011 C01T N005 87.2(3) . . . . ?
C01K C013 C01N C01V 0.5(4) . . . . ?
C01K C013 C01Q O002 152.2(2) . . . . ?
C01M C00M C00Q C00O -172.6(2) . . . . ?
C01M C00P C01E C01L 171.7(2) . . . . ?
C01N C013 C01K C01U -0.6(4) . . . . ?
C01N C013 C01Q O002 -31.6(3) . . . . ?
C01O N00A N00B N005 -0.1(3) . . . . ?
C01P C00O C00Q C00M 177.2(2) . . . . ?
C01P C00O C00T C019 -177.4(2) . . . . ?
C01Q O002 C00J C00E -62.9(3) . . . . ?
C01Q O002 C00J C00K 121.8(2) . . . . ?
C01Q C013 C01K C01U 175.6(2) . . . . ?
C01Q C013 C01N C01V -175.7(2) . . . . ?
C01R C00Y C01F C01H 1.3(4) . . . . ?
C01S C00L C015 O004 -108.0(3) . . . . ?
C01S C00L C01H C01F -1.6(4) . . . . ?
C01T N005 N00B N00A 174.6(2) . . . . ?
C01T N005 C014 C01O -173.9(2) . . . . ?
C01T C011 C01D C017 179.9(2) . . . . ?
C01T C011 C01J C01W -179.2(2) . . . . ?
C01U C010 C01V C01N -1.0(4) . . . . ?
C01V C010 C01U C01K 0.9(4) . . . . ?
C01X O003 C00F C00U -88.2(2) . . . . ?
C01X O003 C00F C00X 93.4(2) . . . . ?
C01Z C01B C01C C00K -177.6(2) . . . . ?
C024 C02A C02D C02E -0.4(5) . . . . ?
C024 C02B C02F C02E -1.0(5) . . . . ?
C028 N007 N00C N006 -177.4(2) . . . . ?
C028 N007 C012 C00V 176.9(2) . . . . ?
C028 C024 C02A C02D -179.4(3) . . . . ?
C028 C024 C02B C02F -179.9(3) . . . . ?
C02A C024 C028 N007 70.8(3) . . . . ?
C02A C024 C02B C02F -0.2(4) . . . . ?
C02A C02D C02E C02F -0.8(5) . . . . ?
C02B C024 C028 N007 -109.5(3) . . . . ?
C02B C024 C02A C02D 0.8(4) . . . . ?
C02D C02E C02F C02B 1.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_mo_li124_0m
_database_code_depnum_ccdc_archive 'CCDC 2225311'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-12-08 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_mo_li124_0m         
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.81 eA-3
RESPONSE: Poor absorption correction because the only very small needle crystal was studied
;
# Added during the CSD deposition process: Thursday 08 December 2022 09:52 PM
# end Validation Reply Form

_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H78 N2 O8'
_chemical_formula_sum            'C66 H78 N2 O8'
_chemical_formula_weight         1027.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2996(7)
_cell_length_b                   12.7069(8)
_cell_length_c                   26.6933(16)
_cell_angle_alpha                82.782(2)
_cell_angle_beta                 84.101(2)
_cell_angle_gamma                69.056(2)
_cell_volume                     3544.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0733 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.9125.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            58552
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.724
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9256
_reflns_number_total             12556
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         12556
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.1176
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1315P)²+8.9996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2966
_refine_ls_wR_factor_ref         0.3130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C01M = C3-C01M = C19-C01M = C01Y-C01M = C01Z-C01M = C14-C01M
 1.52 with sigma of 0.01
 C40-C1 = C9A-C9
 1.54 with sigma of 0.01
 O00V-C1 = O00V-C9
 1.44 with sigma of 0.01
 O00Y-C023
 1.44 with sigma of 0.01
 O1-C26
 1.44 with sigma of 0.01
 C023-C021
 1.54 with sigma of 0.02
 C19-C12
 2.5 with sigma of 0.02
 C01Z-C19
 2.5 with sigma of 0.02
 N2-C1J
 2.5 with sigma of 0.02
 C1M-N2
 2.5 with sigma of 0.02
 C01Y-C3
 2.55 with sigma of 0.02
 C12-C01Z
 2.55 with sigma of 0.02
 C3-C14
 2.5 with sigma of 0.02
 C14-C01Y
 2.5 with sigma of 0.02
 C1E-C1D
 2.5 with sigma of 0.02
 C1D-C25
 2.55 with sigma of 0.02
 C23-C1F
 2.55 with sigma of 0.02
 C25-C1E
 2.55 with sigma of 0.02
 N3-C1S
 2.5 with sigma of 0.02
 N3-C1O
 2.5 with sigma of 0.02
 O00V-C40
 2.55 with sigma of 0.02
 O005-C017 \\sim O22-C017
 with sigma of 0.01
 O1-C017 \\sim O00Y-C017
 with sigma of 0.01
 N2-C1L \\sim N0-C31
 with sigma of 0.01
 C16-C012 \\sim C012-C0 \\sim C13-C012 \\sim C17-C012 \\sim C18-C012 \\sim
C15-C012
 with sigma of 0.01
 C22-C00W \\sim C1C-C00W \\sim C20-C00W \\sim C1A-C00W \\sim C1B-C00W \\sim
C21-C00W
 with sigma of 0.01
 C1E-C01N \\sim C24-C01N \\sim C1D-C01N \\sim C23-C01N \\sim C25-C01N \\sim
C1F-C01N
 with sigma of 0.01
 N1-N0 \\sim N3-N2
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C9A) = Uanis(C40) = Uanis(C1)
Uanis(O00Y) = Uanis(O1) = Uanis(C017) = Uanis(O22) = Uanis(O005) = Uanis(C023)
= Uanis(C26) = Uanis(C021) = Uanis(C39)
Uanis(N0) = Uanis(N1) = Uanis(N2) = Uanis(N3)
Uanis(C14) = Uanis(C01Z) = Uanis(C01Y) = Uanis(C19) = Uanis(C3) = Uanis(C12)
Uanis(C16) = Uanis(C0) = Uanis(C13) = Uanis(C17) = Uanis(C18) = Uanis(C15)
Uanis(C1A) = Uanis(C20) = Uanis(C22) = Uanis(C1C) = Uanis(C21) = Uanis(C1B)
Uanis(C1F) = Uanis(C25) = Uanis(C23) = Uanis(C1D) = Uanis(C24) = Uanis(C1E)
Uanis(C36) = Uanis(C33) = Uanis(C37) = Uanis(C38) = Uanis(C35) = Uanis(C34) =
Uanis(C1N) = Uanis(C1O) = Uanis(C1P) = Uanis(C1Q) = Uanis(C1R) = Uanis(C1S)
Uanis(C31) = Uanis(C27) = Uanis(C28) = Uanis(C32) = Uanis(C29) = Uanis(C30) =
Uanis(C1H) = Uanis(C1I) = Uanis(C1J) = Uanis(C1K) = Uanis(C1L) = Uanis(C1M)
Uanis(O004) = Uanis(C1G) = Uanis(C27) = Uanis(C1H)
4. Others
 Fixed Sof: O005(0.5) N0(0.5) N1(0.5) C36(0.5) O00Y(0.5) C33(0.5) C37(0.5)
 H37(0.5) C38(0.5) H38(0.5) C27(0.5) C30(0.5) H30(0.5) C29(0.5) H29(0.5)
 C31(0.5) C32(0.5) H32(0.5) C28(0.5) H28(0.5) C35(0.5) H35(0.5) C34(0.5)
 H34(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C0(0.5) H0A(0.5) H0B(0.5)
 H0C(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C20(0.5) H20A(0.5) H20B(0.5)
 H20C(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C22(0.5) H22A(0.5) H22B(0.5)
 H22C(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C01Y(0.65) H01K(0.65)
 H01L(0.65) H01M(0.65) C01Z(0.35) H01N(0.35) H01O(0.35) H01P(0.35) C23(0.5)
 H23A(0.5) H23B(0.5) H23C(0.5) C021(0.5) H02A(0.5) H02B(0.5) H02C(0.5)
 C023(0.5) H02D(0.5) H02E(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C3(0.65)
 H3A(0.65) H3B(0.65) H3C(0.65) C12(0.35) H12A(0.35) H12B(0.35) H12C(0.35)
 C19(0.35) H19A(0.35) H19B(0.35) H19C(0.35) C14(0.65) H14A(0.65) H14B(0.65)
 H14C(0.65) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 H17C(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5)
 H1AC(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5)
 H1CC(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5)
 H1EC(0.5) C1F(0.5) H1FA(0.5) H1FB(0.5) H1FC(0.5) O1(0.5) H1GC(0.5) H1GD(0.5)
 H1GA(0.5) H1GB(0.5) C1H(0.5) C1K(0.5) H1K(0.5) C1J(0.5) H1J(0.5) C1L(0.5)
 C1M(0.5) H1M(0.5) C1I(0.5) H1I(0.5) N2(0.5) N3(0.5) C1N(0.5) C1O(0.5) H1O(0.5)
 C1P(0.5) H1P(0.5) C1Q(0.5) C1R(0.5) H1R(0.5) C1S(0.5) H1S(0.5) H1TC(0.5)
 H1TD(0.5) H1TA(0.5) H1TB(0.5) C26(0.5) H26A(0.5) H26B(0.5) C39(0.5) H39A(0.5)
 H39B(0.5) H39C(0.5) O22(0.5) C9(0.75) H9A(0.75) H9B(0.75) C9A(0.75) H9AA(0.75)
 H9AB(0.75) H9AC(0.75) C40(0.25) H40A(0.25) H40B(0.25) H40C(0.25) C1(0.25)
 H1A(0.25) H1B(0.25)
 Fixed X: C9(0.586549) C1(0.57033)
 Fixed Y: C9(0.78863) C1(0.78506)
 Fixed Z: C9(0.63537) C1(0.62687)
5.a Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00D), C00L(H00E,H00F), C013(H01A,H01B), C014(H01C,H01D), C01C(H01G,
 H01H), C01H(H01I,H01J), C023(H02D,H02E), C1G(H1GC,H1GD), C1G(H1GA,H1GB),
 C1T(H1TC,H1TD), C1T(H1TA,H1TB), C26(H26A,H26B), C9(H9A,H9B), C1(H1A,H1B)
5.b Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C12(H12A,H12B,H12C)
5.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00H(H00H), C00U(H00U), C00X(H00X), C37(H37),
 C38(H38), C019(H019), C01A(H01E), C01B(H01F), C30(H30), C29(H29), C32(H32),
 C28(H28), C35(H35), C34(H34), C1K(H1K), C1J(H1J), C1M(H1M), C1I(H1I), C1O(H1O),
  C1P(H1P), C1R(H1R), C1S(H1S)
5.d Fitted hexagon refined as free rotating group:
 C27(C30,C29,C31,C32,C28), C1H(C1K,C1J,C1L,C1M,C1I), C1N(C1O,C1P,C1Q,C1R,C1S)
5.e Idealised Me refined as rotating group:
 C0(H0A,H0B,H0C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C01Y(H01K,H01L,H01M),
 C01Z(H01N,H01O,H01P), C23(H23A,H23B,H23C), C021(H02A,H02B,H02C), C25(H25A,H25B,
 H25C), C3(H3A,H3B,H3C), C19(H19A,H19B,H19C), C14(H14A,H14B,H14C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C1A(H1AA,H1AB,H1AC),
 C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,
 H1EC), C1F(H1FA,H1FB,H1FC), C39(H39A,H39B,H39C), C9A(H9AA,H9AB,H9AC), C40(H40A,
 H40B,H40C)
;
_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 0.5383(2) 0.8351(2) 0.23613(9) 0.0278(6) Uani 1 1 d . . . . .
O002 O 0.8107(3) 0.7136(2) 0.28013(10) 0.0368(7) Uani 1 1 d . . . . .
O003 O 0.3204(3) 1.0122(2) 0.76260(11) 0.0421(7) Uani 1 1 d . . . . .
O004 O 0.0669(3) 1.1016(3) 0.69199(11) 0.0530(5) Uani 1 1 d . . . . .
O005 O 0.8716(6) 0.6545(10) 0.3825(4) 0.0657(10) Uani 0.5 1 d D . P A 2
C007 C 0.5933(3) 0.8203(3) 0.18682(13) 0.0240(8) Uani 1 1 d . . . . .
O008 O 0.5443(4) 0.8372(3) 0.72848(15) 0.0669(10) Uani 1 1 d . . . . .
C009 C 0.5760(3) 0.9142(3) 0.15147(14) 0.0262(8) Uani 1 1 d . . . . .
C00A C 0.6684(3) 0.7124(3) 0.17489(14) 0.0270(8) Uani 1 1 d . . . . .
C00B C 0.4031(4) 0.8184(3) 0.87646(14) 0.0313(8) Uani 1 1 d . . . . .
H00B H 0.459927 0.803405 0.902481 0.038 Uiso 1 1 calc R U . . .
C00C C 0.6297(3) 0.8954(3) 0.10265(14) 0.0298(8) Uani 1 1 d . . . . .
H00C H 0.617339 0.958688 0.078106 0.036 Uiso 1 1 calc R U . . .
C00D C 0.7014(3) 0.6102(3) 0.21417(14) 0.0307(8) Uani 1 1 d . . . . .
H00A H 0.649360 0.631066 0.245986 0.037 Uiso 1 1 calc R U . . .
H00D H 0.681001 0.548721 0.201857 0.037 Uiso 1 1 calc R U . . .
C00E C 0.4051(4) 0.9004(3) 0.83668(14) 0.0310(8) Uani 1 1 d . . . . .
N0 N 0.199(2) 0.9879(18) 0.4594(3) 0.048(3) Uani 0.5 1 d D . P B 2
C00H C 0.7203(4) 0.6990(3) 0.12538(14) 0.0307(8) Uani 1 1 d . . . . .
H00H H 0.771607 0.625292 0.116909 0.037 Uiso 1 1 calc R U . . .
C00I C 0.8903(4) 0.6242(3) 0.25451(14) 0.0330(9) Uani 1 1 d . . . . .
C00J C 0.3198(4) 0.9231(3) 0.79867(14) 0.0322(9) Uani 1 1 d . . . . .
N1 N 0.2473(15) 0.8914(18) 0.4508(5) 0.048(3) Uani 0.5 1 d D . P B 2
C00L C 0.5060(4) 1.0340(3) 0.16483(15) 0.0308(8) Uani 1 1 d . . . . .
H00E H 0.439414 1.073047 0.140701 0.037 Uiso 1 1 calc R U . . .
H00F H 0.463860 1.031965 0.199159 0.037 Uiso 1 1 calc R U . . .
C00M C 0.7003(4) 0.7886(3) 0.08809(14) 0.0311(9) Uani 1 1 d . . . . .
C36 C 0.3668(11) 0.8480(11) 0.2954(4) 0.0360(6) Uani 0.5 1 d . . P B 2
C00O C 0.8409(4) 0.5681(3) 0.22459(14) 0.0303(8) Uani 1 1 d . . . . .
C00P C 0.3213(4) 0.7578(3) 0.87960(15) 0.0355(9) Uani 1 1 d . . . . .
C00Q C 0.0098(4) 1.1153(4) 0.74076(14) 0.0375(10) Uani 1 1 d . . . . .
C00R C 0.2301(4) 0.8693(4) 0.80189(16) 0.0412(10) Uani 1 1 d . . . . .
C00S C 1.0213(4) 0.5967(4) 0.25616(15) 0.0396(10) Uani 1 1 d . . . . .
C00U C 0.2365(4) 0.7866(4) 0.84137(16) 0.0433(11) Uani 1 1 d . . . . .
H00U H 0.179424 0.746466 0.842612 0.052 Uiso 1 1 calc R U . . .
O00V O 0.4738(4) 0.8794(4) 0.65136(15) 0.0952(15) Uani 1 1 d D . . . .
C00W C 0.7515(4) 0.7718(3) 0.03271(15) 0.0396(10) Uani 1 1 d D . . . .
C00X C 0.9259(4) 0.4794(4) 0.19957(17) 0.0404(10) Uani 1 1 d . . . . .
H00X H 0.893143 0.438996 0.180397 0.048 Uiso 1 1 calc R U . . .
O00Y O 0.6677(7) 0.7758(7) 0.3940(3) 0.0657(10) Uani 0.5 1 d D . P A 2
C00Z C -0.0658(4) 1.2233(4) 0.75280(15) 0.0403(10) Uani 1 1 d . . . . .
C010 C 0.0290(4) 1.0223(4) 0.77619(15) 0.0401(10) Uani 1 1 d . . . . .
C33 C 0.2939(9) 0.8798(8) 0.3974(3) 0.0360(6) Uani 0.5 1 d . . P B 2
C012 C 0.3226(4) 0.6638(4) 0.92218(16) 0.0487(12) Uani 1 1 d D . . . .
C013 C 1.0730(4) 0.6697(4) 0.28163(16) 0.0464(11) Uani 1 1 d . . . . .
H01A H 1.162334 0.626677 0.289341 0.056 Uiso 1 1 calc R U . . .
H01B H 1.023123 0.690390 0.313907 0.056 Uiso 1 1 calc R U . . .
C014 C 0.7277(4) 0.6865(4) 0.31973(15) 0.0427(10) Uani 1 1 d . . . . .
H01C H 0.732204 0.607552 0.318649 0.051 Uiso 1 1 calc R U . . .
H01D H 0.639146 0.737085 0.314477 0.051 Uiso 1 1 calc R U . . .
C37 C 0.3256(9) 0.9571(10) 0.3119(4) 0.0360(6) Uani 0.5 1 d . . P B 2
H37 H 0.323087 1.020140 0.288237 0.043 Uiso 0.5 1 calc R U P B 2
C38 C 0.2882(9) 0.9737(9) 0.3629(3) 0.0360(6) Uani 0.5 1 d . . P B 2
H38 H 0.259553 1.047560 0.373844 0.043 Uiso 0.5 1 calc R U P B 2
C017 C 0.7637(5) 0.6997(6) 0.37037(19) 0.0657(10) Uani 1 1 d D . . . .
C019 C -0.1307(4) 1.2342(5) 0.80054(16) 0.0467(12) Uani 1 1 d . . . . .
H019 H -0.183540 1.307398 0.809145 0.056 Uiso 1 1 calc R U . . .
C01A C -0.0365(4) 1.0360(5) 0.82312(16) 0.0482(12) Uani 1 1 d . . . . .
H01E H -0.024097 0.972068 0.847301 0.058 Uiso 1 1 calc R U . . .
C01B C 1.1014(4) 0.5073(4) 0.23000(18) 0.0496(12) Uani 1 1 d . . . . .
H01F H 1.190462 0.486440 0.231810 0.059 Uiso 1 1 calc R U . . .
C01C C 0.1254(4) 0.9054(4) 0.76616(17) 0.0455(11) Uani 1 1 d . . . . .
H01G H 0.081915 0.849296 0.770360 0.055 Uiso 1 1 calc R U . . .
H01H H 0.161860 0.907830 0.730876 0.055 Uiso 1 1 calc R U . . .
C27 C 0.0498(6) 1.0512(7) 0.60951(19) 0.0530(5) Uani 0.5 1 d G . P B 2
C30 C 0.1146(6) 0.9397(6) 0.5993(2) 0.0530(5) Uani 0.5 1 d G . P B 2
H30 H 0.123196 0.879888 0.625452 0.064 Uiso 0.5 1 calc R U P B 2
C29 C 0.1670(6) 0.9157(5) 0.5508(2) 0.0530(5) Uani 0.5 1 d G . P B 2
H29 H 0.211296 0.839486 0.543794 0.064 Uiso 0.5 1 calc R U P B 2
C31 C 0.1545(6) 1.0032(7) 0.51249(18) 0.0530(5) Uani 0.5 1 d DG . P B 2
C32 C 0.0896(6) 1.1147(6) 0.5227(2) 0.0530(5) Uani 0.5 1 d G . P B 2
H32 H 0.081094 1.174444 0.496548 0.064 Uiso 0.5 1 calc R U P B 2
C28 C 0.0373(6) 1.1387(5) 0.5712(2) 0.0530(5) Uani 0.5 1 d G . P B 2
H28 H -0.007008 1.214849 0.578205 0.064 Uiso 0.5 1 calc R U P B 2
C01E C 0.4654(6) 0.8962(5) 0.6996(2) 0.0555(13) Uani 1 1 d . . . . .
C01F C 1.0565(4) 0.4469(4) 0.20125(18) 0.0459(11) Uani 1 1 d . . . . .
C35 C 0.3704(9) 0.7602(9) 0.3315(4) 0.0360(6) Uani 0.5 1 d . . P B 2
H35 H 0.399019 0.685691 0.321282 0.043 Uiso 0.5 1 calc R U P B 2
C01H C 0.3548(5) 0.9946(4) 0.71187(18) 0.0516(12) Uani 1 1 d . . . . .
H01I H 0.369834 1.062844 0.694784 0.062 Uiso 1 1 calc R U . . .
H01J H 0.281002 0.989148 0.696723 0.062 Uiso 1 1 calc R U . . .
C01I C -0.1201(4) 1.1414(5) 0.83573(17) 0.0498(12) Uani 1 1 d . . . . .
C34 C 0.3344(9) 0.7745(9) 0.3821(3) 0.0360(6) Uani 0.5 1 d . . P B 2
H34 H 0.338085 0.711140 0.405716 0.043 Uiso 0.5 1 calc R U P B 2
C15 C 0.405(3) 0.656(3) 0.9654(8) 0.0609(13) Uani 0.5 1 d D . P C 1
H15A H 0.488816 0.656014 0.951457 0.091 Uiso 0.5 1 calc R U P C 1
H15B H 0.364617 0.720335 0.985354 0.091 Uiso 0.5 1 calc R U P C 1
H15C H 0.415441 0.585188 0.987158 0.091 Uiso 0.5 1 calc R U P C 1
C01M C -0.1921(5) 1.1517(6) 0.88862(18) 0.0777(19) Uani 1 1 d D . . . .
C01N C 1.1467(4) 0.3442(5) 0.1748(2) 0.0662(16) Uani 1 1 d D . . . .
C0 C 0.1940(9) 0.6629(10) 0.9460(5) 0.0609(13) Uani 0.5 1 d D . P C 1
H0A H 0.145353 0.736752 0.958173 0.091 Uiso 0.5 1 calc R U P C 1
H0B H 0.207247 0.603919 0.974446 0.091 Uiso 0.5 1 calc R U P C 1
H0C H 0.147116 0.647301 0.920655 0.091 Uiso 0.5 1 calc R U P C 1
C13 C 0.3468(12) 0.5521(8) 0.8998(5) 0.0609(13) Uani 0.5 1 d D . P C 2
H13A H 0.278052 0.561084 0.878204 0.091 Uiso 0.5 1 calc R U P C 2
H13B H 0.349961 0.492407 0.927260 0.091 Uiso 0.5 1 calc R U P C 2
H13C H 0.427840 0.531350 0.879595 0.091 Uiso 0.5 1 calc R U P C 2
C20 C 0.7954(13) 0.8677(10) 0.0087(5) 0.0649(15) Uani 0.5 1 d D . P D 2
H20A H 0.721390 0.936793 0.003132 0.097 Uiso 0.5 1 calc R U P D 2
H20B H 0.841978 0.847402 -0.023800 0.097 Uiso 0.5 1 calc R U P D 2
H20C H 0.851037 0.880558 0.031207 0.097 Uiso 0.5 1 calc R U P D 2
C21 C 0.8324(11) 0.6496(7) 0.0240(4) 0.0649(15) Uani 0.5 1 d D . P D 1
H21A H 0.889542 0.616426 0.051520 0.097 Uiso 0.5 1 calc R U P D 1
H21B H 0.882603 0.648261 -0.008309 0.097 Uiso 0.5 1 calc R U P D 1
H21C H 0.777012 0.605650 0.023077 0.097 Uiso 0.5 1 calc R U P D 1
C22 C 0.6474(10) 0.7568(12) 0.0058(4) 0.0649(15) Uani 0.5 1 d D . P D 2
H22A H 0.633093 0.687252 0.020363 0.097 Uiso 0.5 1 calc R U P D 2
H22B H 0.672965 0.751600 -0.030306 0.097 Uiso 0.5 1 calc R U P D 2
H22C H 0.568810 0.821754 0.009878 0.097 Uiso 0.5 1 calc R U P D 2
C24 C 1.2620(13) 0.3704(17) 0.1478(7) 0.097(2) Uani 0.5 1 d D . P E 2
H24A H 1.232832 0.433193 0.121407 0.145 Uiso 0.5 1 calc R U P E 2
H24B H 1.320093 0.303175 0.132417 0.145 Uiso 0.5 1 calc R U P E 2
H24C H 1.306345 0.391345 0.172410 0.145 Uiso 0.5 1 calc R U P E 2
C01Y C -0.2570(10) 1.0576(9) 0.8955(4) 0.094(2) Uani 0.65 1 d D . P F 1
H01K H -0.318823 1.074442 0.869748 0.140 Uiso 0.65 1 calc R U P F 1
H01L H -0.300204 1.057525 0.929218 0.140 Uiso 0.65 1 calc R U P F 1
H01M H -0.191697 0.983135 0.891618 0.140 Uiso 0.65 1 calc R U P F 1
C01Z C -0.0896(15) 1.0722(15) 0.9246(6) 0.094(2) Uani 0.35 1 d D . P F 2
H01N H -0.054651 0.996572 0.912705 0.140 Uiso 0.35 1 calc R U P F 2
H01O H -0.128503 1.067401 0.958955 0.140 Uiso 0.35 1 calc R U P F 2
H01P H -0.021373 1.102763 0.924711 0.140 Uiso 0.35 1 calc R U P F 2
C23 C 1.0824(14) 0.2983(14) 0.1380(5) 0.097(2) Uani 0.5 1 d D . P E 2
H23A H 1.038526 0.250823 0.157407 0.145 Uiso 0.5 1 calc R U P E 2
H23B H 1.147245 0.253205 0.114306 0.145 Uiso 0.5 1 calc R U P E 2
H23C H 1.020886 0.361984 0.119037 0.145 Uiso 0.5 1 calc R U P E 2
C021 C 0.5730(10) 0.8907(11) 0.4608(4) 0.0657(10) Uani 0.5 1 d D . P A 2
H02A H 0.500256 0.865374 0.462476 0.098 Uiso 0.5 1 calc R U P A 2
H02B H 0.558777 0.958019 0.436501 0.098 Uiso 0.5 1 calc R U P A 2
H02C H 0.583006 0.909306 0.494262 0.098 Uiso 0.5 1 calc R U P A 2
C023 C 0.6936(10) 0.7961(12) 0.4437(3) 0.0657(10) Uani 0.5 1 d D . P A 2
H02D H 0.768271 0.820290 0.441300 0.079 Uiso 0.5 1 calc R U P A 2
H02E H 0.709508 0.727027 0.467567 0.079 Uiso 0.5 1 calc R U P A 2
C25 C 1.1521(13) 0.2332(9) 0.2092(5) 0.097(2) Uani 0.5 1 d D . P E 1
H25A H 1.069025 0.224238 0.211221 0.145 Uiso 0.5 1 calc R U P E 1
H25B H 1.173958 0.238048 0.243224 0.145 Uiso 0.5 1 calc R U P E 1
H25C H 1.216540 0.167909 0.194670 0.145 Uiso 0.5 1 calc R U P E 1
C3 C -0.3095(9) 1.2600(8) 0.8883(3) 0.094(2) Uani 0.65 1 d D . P F 1
H3A H -0.282800 1.326120 0.882075 0.140 Uiso 0.65 1 calc R U P F 1
H3B H -0.357382 1.261968 0.921185 0.140 Uiso 0.65 1 calc R U P F 1
H3C H -0.363311 1.261130 0.861600 0.140 Uiso 0.65 1 calc R U P F 1
C12 C -0.2159(19) 1.2708(10) 0.9040(6) 0.094(2) Uani 0.35 1 d D . P F 2
H12A H -0.137880 1.288554 0.897098 0.140 Uiso 0.35 1 calc R U P F 2
H12B H -0.283579 1.326621 0.884500 0.140 Uiso 0.35 1 calc R U P F 2
H12C H -0.241336 1.272932 0.940187 0.140 Uiso 0.35 1 calc R U P F 2
C19 C -0.3057(14) 1.1154(18) 0.8976(7) 0.094(2) Uani 0.35 1 d D . P F 2
H19A H -0.379710 1.175733 0.883566 0.140 Uiso 0.35 1 calc R U P F 2
H19B H -0.322534 1.100208 0.933992 0.140 Uiso 0.35 1 calc R U P F 2
H19C H -0.289062 1.046538 0.880949 0.140 Uiso 0.35 1 calc R U P F 2
C14 C -0.1071(9) 1.1207(10) 0.9307(3) 0.094(2) Uani 0.65 1 d D . P F 1
H14A H -0.039160 1.048091 0.925885 0.140 Uiso 0.65 1 calc R U P F 1
H14B H -0.155703 1.114151 0.962808 0.140 Uiso 0.65 1 calc R U P F 1
H14C H -0.069874 1.179330 0.931429 0.140 Uiso 0.65 1 calc R U P F 1
C16 C 0.1876(9) 0.7033(9) 0.9483(5) 0.0609(13) Uani 0.5 1 d D . P C 2
H16A H 0.165377 0.780967 0.957055 0.091 Uiso 0.5 1 calc R U P C 2
H16B H 0.185066 0.653177 0.979100 0.091 Uiso 0.5 1 calc R U P C 2
H16C H 0.126703 0.700861 0.925217 0.091 Uiso 0.5 1 calc R U P C 2
C17 C 0.3979(11) 0.5494(7) 0.9008(5) 0.0609(13) Uani 0.5 1 d D . P C 1
H17A H 0.351946 0.538720 0.873771 0.091 Uiso 0.5 1 calc R U P C 1
H17B H 0.407672 0.487801 0.927866 0.091 Uiso 0.5 1 calc R U P C 1
H17C H 0.481902 0.549201 0.887146 0.091 Uiso 0.5 1 calc R U P C 1
C18 C 0.412(3) 0.663(3) 0.9620(8) 0.0609(13) Uani 0.5 1 d D . P C 2
H18A H 0.499918 0.633455 0.948254 0.091 Uiso 0.5 1 calc R U P C 2
H18B H 0.400341 0.613985 0.992255 0.091 Uiso 0.5 1 calc R U P C 2
H18C H 0.391917 0.739820 0.971047 0.091 Uiso 0.5 1 calc R U P C 2
C1A C 0.8388(12) 0.8400(11) 0.0177(5) 0.0649(15) Uani 0.5 1 d D . P D 1
H1AA H 0.792505 0.919601 0.023159 0.097 Uiso 0.5 1 calc R U P D 1
H1AB H 0.867453 0.834021 -0.018060 0.097 Uiso 0.5 1 calc R U P D 1
H1AC H 0.912521 0.810246 0.038471 0.097 Uiso 0.5 1 calc R U P D 1
C1B C 0.8737(9) 0.6666(8) 0.0308(4) 0.0649(15) Uani 0.5 1 d D . P D 2
H1BA H 0.937831 0.676495 0.049950 0.097 Uiso 0.5 1 calc R U P D 2
H1BB H 0.906025 0.657012 -0.004459 0.097 Uiso 0.5 1 calc R U P D 2
H1BC H 0.854785 0.599378 0.045690 0.097 Uiso 0.5 1 calc R U P D 2
C1C C 0.6397(9) 0.8180(11) -0.0019(3) 0.0649(15) Uani 0.5 1 d D . P D 1
H1CA H 0.576168 0.783043 0.010129 0.097 Uiso 0.5 1 calc R U P D 1
H1CB H 0.670464 0.800234 -0.036556 0.097 Uiso 0.5 1 calc R U P D 1
H1CC H 0.601155 0.900302 -0.001155 0.097 Uiso 0.5 1 calc R U P D 1
C1D C 1.0944(13) 0.3345(14) 0.1250(4) 0.097(2) Uani 0.5 1 d D . P E 1
H1DA H 1.008001 0.333191 0.131882 0.145 Uiso 0.5 1 calc R U P E 1
H1DB H 1.148969 0.264441 0.110820 0.145 Uiso 0.5 1 calc R U P E 1
H1DC H 1.093052 0.399527 0.100828 0.145 Uiso 0.5 1 calc R U P E 1
C1E C 1.2820(10) 0.3492(17) 0.1662(7) 0.097(2) Uani 0.5 1 d D . P E 1
H1EA H 1.277357 0.424924 0.151196 0.145 Uiso 0.5 1 calc R U P E 1
H1EB H 1.332940 0.292939 0.143254 0.145 Uiso 0.5 1 calc R U P E 1
H1EC H 1.321530 0.332854 0.198627 0.145 Uiso 0.5 1 calc R U P E 1
C1F C 1.1969(12) 0.2415(10) 0.2156(5) 0.097(2) Uani 0.5 1 d D . P E 2
H1FA H 1.254940 0.255912 0.236517 0.145 Uiso 0.5 1 calc R U P E 2
H1FB H 1.242095 0.172678 0.198794 0.145 Uiso 0.5 1 calc R U P E 2
H1FC H 1.125178 0.231710 0.237117 0.145 Uiso 0.5 1 calc R U P E 2
O1 O 0.6576(6) 0.7261(8) 0.4012(3) 0.0657(10) Uani 0.5 1 d D . P A 1
C1G C -0.0158(4) 1.0842(5) 0.65962(16) 0.0530(5) Uani 1 1 d . . . . .
H1GC H -0.090011 1.154725 0.654452 0.064 Uiso 0.5 1 calc R U P B 2
H1GD H -0.047215 1.024064 0.676008 0.064 Uiso 0.5 1 calc R U P B 2
H1GA H -0.096330 1.149810 0.658814 0.064 Uiso 0.5 1 calc R U P B 1
H1GB H -0.035769 1.015833 0.673036 0.064 Uiso 0.5 1 calc R U P B 1
C1H C 0.0455(6) 1.0700(7) 0.60637(18) 0.0530(5) Uani 0.5 1 d G . P B 1
C1K C 0.1445(6) 0.9688(6) 0.59909(19) 0.0530(5) Uani 0.5 1 d G . P B 1
H1K H 0.176602 0.916075 0.627294 0.064 Uiso 0.5 1 calc R U P B 1
C1J C 0.1965(5) 0.9447(5) 0.5506(2) 0.0530(5) Uani 0.5 1 d DG . P B 1
H1J H 0.264120 0.875518 0.545584 0.064 Uiso 0.5 1 calc R U P B 1
C1L C 0.1494(6) 1.0218(6) 0.50929(18) 0.0530(5) Uani 0.5 1 d DG . P B 1
C1M C 0.0504(6) 1.1230(6) 0.5166(2) 0.0530(5) Uani 0.5 1 d DG . P B 1
H1M H 0.018316 1.175643 0.488367 0.064 Uiso 0.5 1 calc R U P B 1
C1I C -0.0015(5) 1.1470(6) 0.5651(2) 0.0530(5) Uani 0.5 1 d G . P B 1
H1I H -0.069204 1.216202 0.570077 0.064 Uiso 0.5 1 calc R U P B 1
N2 N 0.194(2) 1.0136(17) 0.4557(3) 0.048(3) Uani 0.5 1 d D . P B 1
N3 N 0.2529(15) 0.9171(17) 0.4499(5) 0.048(3) Uani 0.5 1 d D . P B 1
C1N C 0.2867(7) 0.9082(6) 0.3954(2) 0.0360(6) Uani 0.5 1 d G . P B 1
C1O C 0.3481(7) 0.7958(5) 0.3860(2) 0.0360(6) Uani 0.5 1 d DG . P B 1
H1O H 0.362882 0.737676 0.413216 0.043 Uiso 0.5 1 calc R U P B 1
C1P C 0.3879(7) 0.7683(6) 0.3368(3) 0.0360(6) Uani 0.5 1 d G . P B 1
H1P H 0.429940 0.691438 0.330354 0.043 Uiso 0.5 1 calc R U P B 1
C1Q C 0.3663(8) 0.8533(9) 0.2970(2) 0.0360(6) Uani 0.5 1 d G . P B 1
C1R C 0.3049(8) 0.9657(8) 0.3064(2) 0.0360(6) Uani 0.5 1 d G . P B 1
H1R H 0.290103 1.023833 0.279148 0.043 Uiso 0.5 1 calc R U P B 1
C1S C 0.2650(7) 0.9932(5) 0.3556(3) 0.0360(6) Uani 0.5 1 d DG . P B 1
H1S H 0.223044 1.070074 0.362011 0.043 Uiso 0.5 1 calc R U P B 1
C1T C 0.4125(3) 0.8276(4) 0.24273(14) 0.0318(9) Uani 1 1 d . . . . .
H1TC H 0.416092 0.751739 0.235907 0.038 Uiso 0.5 1 calc R U P B 2
H1TD H 0.355000 0.885108 0.219187 0.038 Uiso 0.5 1 calc R U P B 2
H1TA H 0.416068 0.750900 0.237305 0.038 Uiso 0.5 1 calc R U P B 1
H1TB H 0.355281 0.883463 0.218577 0.038 Uiso 0.5 1 calc R U P B 1
C26 C 0.6605(11) 0.7536(12) 0.4522(3) 0.0657(10) Uani 0.5 1 d D . P A 1
H26A H 0.747108 0.718255 0.464475 0.079 Uiso 0.5 1 calc R U P A 1
H26B H 0.601136 0.727433 0.475897 0.079 Uiso 0.5 1 calc R U P A 1
C39 C 0.6177(11) 0.8883(12) 0.4472(4) 0.0657(10) Uani 0.5 1 d . . P A 1
H39A H 0.673455 0.912669 0.421566 0.098 Uiso 0.5 1 calc R U P A 1
H39B H 0.623303 0.913429 0.479859 0.098 Uiso 0.5 1 calc R U P A 1
H39C H 0.529887 0.921501 0.437210 0.098 Uiso 0.5 1 calc R U P A 1
O22 O 0.8639(7) 0.6831(10) 0.3872(4) 0.0657(10) Uani 0.5 1 d D . P A 1
C9 C 0.586549 0.788630 0.635370 0.134(3) Uani 0.75 1 d D . P G 1
H9A H 0.576331 0.714853 0.646423 0.161 Uiso 0.75 1 calc R U P G 1
H9B H 0.660800 0.790535 0.651457 0.161 Uiso 0.75 1 calc R U P G 1
C9A C 0.6095(14) 0.8004(11) 0.5783(3) 0.134(3) Uani 0.75 1 d D . P G 1
H9AA H 0.540001 0.790788 0.562483 0.202 Uiso 0.75 1 calc R U P G 1
H9AB H 0.689987 0.742414 0.568410 0.202 Uiso 0.75 1 calc R U P G 1
H9AC H 0.613392 0.875660 0.567172 0.202 Uiso 0.75 1 calc R U P G 1
C40 C 0.514(3) 0.740(3) 0.5874(10) 0.134(3) Uani 0.25 1 d D . P G 2
H40A H 0.460471 0.804410 0.565750 0.202 Uiso 0.25 1 calc R U P G 2
H40B H 0.461944 0.697700 0.604872 0.202 Uiso 0.25 1 calc R U P G 2
H40C H 0.582579 0.690861 0.566593 0.202 Uiso 0.25 1 calc R U P G 2
C1 C 0.570330 0.785060 0.626870 0.134(3) Uani 0.25 1 d D . P G 2
H1A H 0.608434 0.722627 0.653011 0.161 Uiso 0.25 1 calc R U P G 2
H1B H 0.638709 0.810883 0.609998 0.161 Uiso 0.25 1 calc R U P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C007 1.401(4) . ?
O001 C1T 1.449(4) . ?
O002 C00I 1.380(5) . ?
O002 C014 1.432(5) . ?
O003 C00J 1.392(5) . ?
O003 C01H 1.393(5) . ?
O004 C00Q 1.395(5) . ?
O004 C1G 1.425(5) . ?
O005 C017 1.206(8) . ?
C007 C009 1.393(5) . ?
C007 C00A 1.387(5) . ?
O008 C01E 1.212(7) . ?
C009 C00C 1.391(5) . ?
C009 C00L 1.513(5) . ?
C00A C00D 1.523(5) . ?
C00A C00H 1.395(5) . ?
C00B H00B 0.9500 . ?
C00B C00E 1.396(6) . ?
C00B C00P 1.389(6) . ?
C00C H00C 0.9500 . ?
C00C C00M 1.387(5) . ?
C00D H00A 0.9900 . ?
C00D H00D 0.9900 . ?
C00D C00O 1.516(5) . ?
C00E C00J 1.404(6) . ?
C00E C00L 1.513(5) 2_676 ?
N0 N1 1.192(7) . ?
N0 C31 1.468(7) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.384(5) . ?
C00I C00O 1.406(6) . ?
C00I C00S 1.399(6) . ?
C00J C00R 1.402(6) . ?
N1 C33 1.475(14) . ?
C00L H00E 0.9900 . ?
C00L H00F 0.9900 . ?
C00M C00W 1.543(5) . ?
C36 C37 1.408(12) . ?
C36 C35 1.372(12) . ?
C36 C1T 1.467(10) . ?
C00O C00X 1.386(6) . ?
C00P C00U 1.396(6) . ?
C00P C012 1.538(6) . ?
C00Q C00Z 1.389(6) . ?
C00Q C010 1.385(6) . ?
C00R C00U 1.380(6) . ?
C00R C01C 1.501(6) . ?
C00S C013 1.514(6) . ?
C00S C01B 1.390(6) . ?
C00U H00U 0.9500 . ?
O00V C01E 1.320(6) . ?
O00V C9 1.448(4) . ?
O00V C1 1.473(4) . ?
C00W C20 1.520(7) . ?
C00W C21 1.528(7) . ?
C00W C22 1.519(7) . ?
C00W C1A 1.525(7) . ?
C00W C1B 1.542(7) . ?
C00W C1C 1.538(7) . ?
C00X H00X 0.9500 . ?
C00X C01F 1.388(6) . ?
O00Y C017 1.331(8) . ?
O00Y C023 1.460(8) . ?
C00Z C013 1.524(7) 2_676 ?
C00Z C019 1.400(6) . ?
C010 C01A 1.385(6) . ?
C010 C01C 1.532(7) . ?
C33 C38 1.399(13) . ?
C33 C34 1.352(12) . ?
C012 C15 1.529(7) . ?
C012 C0 1.528(7) . ?
C012 C13 1.533(7) . ?
C012 C16 1.545(7) . ?
C012 C17 1.545(7) . ?
C012 C18 1.534(7) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C014 H01C 0.9900 . ?
C014 H01D 0.9900 . ?
C014 C017 1.497(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.402(11) . ?
C38 H38 0.9500 . ?
C017 O1 1.344(7) . ?
C017 O22 1.199(8) . ?
C019 H019 0.9500 . ?
C019 C01I 1.390(7) . ?
C01A H01E 0.9500 . ?
C01A C01I 1.394(7) . ?
C01B H01F 0.9500 . ?
C01B C01F 1.393(7) . ?
C01C H01G 0.9900 . ?
C01C H01H 0.9900 . ?
C27 C30 1.3900 . ?
C27 C28 1.3900 . ?
C27 C1G 1.493(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C28 1.3900 . ?
C28 H28 0.9500 . ?
C01E C01H 1.461(8) . ?
C01F C01N 1.539(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.384(11) . ?
C01H H01I 0.9900 . ?
C01H H01J 0.9900 . ?
C01I C01M 1.551(6) . ?
C34 H34 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C01M C01Y 1.595(8) . ?
C01M C01Z 1.559(9) . ?
C01M C3 1.532(8) . ?
C01M C12 1.540(9) . ?
C01M C19 1.500(9) . ?
C01M C14 1.477(8) . ?
C01N C24 1.545(8) . ?
C01N C23 1.560(8) . ?
C01N C25 1.569(7) . ?
C01N C1D 1.545(7) . ?
C01N C1E 1.545(7) . ?
C01N C1F 1.566(8) . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C01Y H01K 0.9800 . ?
C01Y H01L 0.9800 . ?
C01Y H01M 0.9800 . ?
C01Z H01N 0.9800 . ?
C01Z H01O 0.9800 . ?
C01Z H01P 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C021 C023 1.532(13) . ?
C023 H02D 0.9900 . ?
C023 H02E 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
O1 C26 1.454(8) . ?
C1G H1GC 0.9900 . ?
C1G H1GD 0.9900 . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1G C1H 1.518(6) . ?
C1H C1K 1.3900 . ?
C1H C1I 1.3900 . ?
C1K H1K 0.9500 . ?
C1K C1J 1.3900 . ?
C1J H1J 0.9500 . ?
C1J C1L 1.3900 . ?
C1L C1M 1.3900 . ?
C1L N2 1.469(6) . ?
C1M H1M 0.9500 . ?
C1M C1I 1.3900 . ?
C1I H1I 0.9500 . ?
N2 N3 1.190(7) . ?
N3 C1N 1.474(11) . ?
C1N C1O 1.3900 . ?
C1N C1S 1.3900 . ?
C1O H1O 0.9500 . ?
C1O C1P 1.3900 . ?
C1P H1P 0.9500 . ?
C1P C1Q 1.3900 . ?
C1Q C1R 1.3900 . ?
C1Q C1T 1.522(6) . ?
C1R H1R 0.9500 . ?
C1R C1S 1.3900 . ?
C1S H1S 0.9500 . ?
C1T H1TC 0.9900 . ?
C1T H1TD 0.9900 . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C39 1.595(19) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C9A 1.516(7) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C1 1.546(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 O001 C1T 113.4(3) . . ?
C00I O002 C014 115.9(3) . . ?
C00J O003 C01H 121.2(3) . . ?
C00Q O004 C1G 110.3(3) . . ?
C009 C007 O001 119.7(3) . . ?
C00A C007 O001 119.0(3) . . ?
C00A C007 C009 121.3(3) . . ?
C007 C009 C00L 122.5(3) . . ?
C00C C009 C007 117.7(3) . . ?
C00C C009 C00L 119.7(3) . . ?
C007 C00A C00D 122.6(3) . . ?
C007 C00A C00H 118.2(3) . . ?
C00H C00A C00D 119.1(3) . . ?
C00E C00B H00B 118.6 . . ?
C00P C00B H00B 118.6 . . ?
C00P C00B C00E 122.7(4) . . ?
C009 C00C H00C 118.4 . . ?
C00M C00C C009 123.2(3) . . ?
C00M C00C H00C 118.4 . . ?
C00A C00D H00A 109.4 . . ?
C00A C00D H00D 109.4 . . ?
H00A C00D H00D 108.0 . . ?
C00O C00D C00A 111.3(3) . . ?
C00O C00D H00A 109.4 . . ?
C00O C00D H00D 109.4 . . ?
C00B C00E C00J 118.4(4) . . ?
C00B C00E C00L 121.1(3) . 2_676 ?
C00J C00E C00L 120.5(3) . 2_676 ?
N1 N0 C31 114.0(10) . . ?
C00A C00H H00H 118.6 . . ?
C00M C00H C00A 122.7(4) . . ?
C00M C00H H00H 118.6 . . ?
O002 C00I C00O 120.8(3) . . ?
O002 C00I C00S 118.0(4) . . ?
C00S C00I C00O 121.0(4) . . ?
O003 C00J C00E 114.9(3) . . ?
O003 C00J C00R 123.6(4) . . ?
C00R C00J C00E 120.9(4) . . ?
N0 N1 C33 112.3(12) . . ?
C009 C00L H00E 109.3 . . ?
C009 C00L H00F 109.3 . . ?
C00E C00L C009 111.6(3) 2_676 . ?
C00E C00L H00E 109.3 2_676 . ?
C00E C00L H00F 109.3 2_676 . ?
H00E C00L H00F 108.0 . . ?
C00C C00M C00W 121.0(3) . . ?
C00H C00M C00C 116.7(3) . . ?
C00H C00M C00W 122.3(3) . . ?
C37 C36 C1T 121.8(9) . . ?
C35 C36 C37 116.8(7) . . ?
C35 C36 C1T 121.2(9) . . ?
C00I C00O C00D 122.1(3) . . ?
C00X C00O C00D 119.6(4) . . ?
C00X C00O C00I 118.0(4) . . ?
C00B C00P C00U 116.1(4) . . ?
C00B C00P C012 122.9(4) . . ?
C00U C00P C012 121.0(4) . . ?
C00Z C00Q O004 118.8(4) . . ?
C010 C00Q O004 120.0(4) . . ?
C010 C00Q C00Z 121.2(4) . . ?
C00J C00R C01C 121.6(4) . . ?
C00U C00R C00J 117.3(4) . . ?
C00U C00R C01C 120.9(4) . . ?
C00I C00S C013 120.4(4) . . ?
C01B C00S C00I 118.0(4) . . ?
C01B C00S C013 121.3(4) . . ?
C00P C00U H00U 117.8 . . ?
C00R C00U C00P 124.4(4) . . ?
C00R C00U H00U 117.8 . . ?
C01E O00V C9 114.9(5) . . ?
C01E O00V C1 125.8(5) . . ?
C20 C00W C00M 111.7(6) . . ?
C20 C00W C1B 103.4(7) . . ?
C21 C00W C00M 113.9(5) . . ?
C21 C00W C1C 111.3(7) . . ?
C22 C00W C00M 106.4(5) . . ?
C22 C00W C20 114.4(7) . . ?
C22 C00W C1B 111.0(7) . . ?
C1A C00W C00M 108.8(6) . . ?
C1A C00W C21 105.5(7) . . ?
C1A C00W C1C 108.0(7) . . ?
C1B C00W C00M 110.0(5) . . ?
C1C C00W C00M 109.1(5) . . ?
C00O C00X H00X 118.5 . . ?
C00O C00X C01F 123.0(4) . . ?
C01F C00X H00X 118.5 . . ?
C017 O00Y C023 115.1(7) . . ?
C00Q C00Z C013 123.2(4) . 2_676 ?
C00Q C00Z C019 118.0(4) . . ?
C019 C00Z C013 118.6(4) . 2_676 ?
C00Q C010 C01A 119.1(4) . . ?
C00Q C010 C01C 122.1(4) . . ?
C01A C010 C01C 118.7(4) . . ?
C38 C33 N1 122.0(11) . . ?
C34 C33 N1 116.9(11) . . ?
C34 C33 C38 120.9(8) . . ?
C00P C012 C16 105.0(6) . . ?
C00P C012 C17 107.2(6) . . ?
C15 C012 C00P 114.5(10) . . ?
C15 C012 C17 99.4(17) . . ?
C0 C012 C00P 117.1(6) . . ?
C0 C012 C15 107.3(13) . . ?
C0 C012 C17 109.9(6) . . ?
C13 C012 C00P 110.2(6) . . ?
C13 C012 C16 109.0(6) . . ?
C13 C012 C18 117.1(17) . . ?
C18 C012 C00P 109.0(10) . . ?
C18 C012 C16 105.8(15) . . ?
C00S C013 C00Z 110.1(3) . 2_676 ?
C00S C013 H01A 109.6 . . ?
C00S C013 H01B 109.6 . . ?
C00Z C013 H01A 109.6 2_676 . ?
C00Z C013 H01B 109.6 2_676 . ?
H01A C013 H01B 108.1 . . ?
O002 C014 H01C 109.5 . . ?
O002 C014 H01D 109.5 . . ?
O002 C014 C017 110.8(4) . . ?
H01C C014 H01D 108.1 . . ?
C017 C014 H01C 109.5 . . ?
C017 C014 H01D 109.5 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(8) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 118.9(8) . . ?
C33 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
O005 C017 O00Y 128.1(7) . . ?
O005 C017 C014 120.7(6) . . ?
O00Y C017 C014 110.6(5) . . ?
O1 C017 C014 107.4(5) . . ?
O22 C017 C014 132.9(6) . . ?
O22 C017 O1 119.5(7) . . ?
C00Z C019 H019 119.0 . . ?
C01I C019 C00Z 122.1(5) . . ?
C01I C019 H019 119.0 . . ?
C010 C01A H01E 119.2 . . ?
C010 C01A C01I 121.6(5) . . ?
C01I C01A H01E 119.2 . . ?
C00S C01B H01F 118.6 . . ?
C00S C01B C01F 122.8(4) . . ?
C01F C01B H01F 118.6 . . ?
C00R C01C C010 110.8(3) . . ?
C00R C01C H01G 109.5 . . ?
C00R C01C H01H 109.5 . . ?
C010 C01C H01G 109.5 . . ?
C010 C01C H01H 109.5 . . ?
H01G C01C H01H 108.1 . . ?
C30 C27 C28 120.0 . . ?
C30 C27 C1G 123.6(5) . . ?
C28 C27 C1G 116.3(5) . . ?
C27 C30 H30 120.0 . . ?
C27 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C29 C30 120.0 . . ?
C31 C29 H29 120.0 . . ?
C29 C31 N0 124.9(9) . . ?
C32 C31 N0 115.0(9) . . ?
C32 C31 C29 120.0 . . ?
C31 C32 H32 120.0 . . ?
C28 C32 C31 120.0 . . ?
C28 C32 H32 120.0 . . ?
C27 C28 H28 120.0 . . ?
C32 C28 C27 120.0 . . ?
C32 C28 H28 120.0 . . ?
O008 C01E O00V 122.2(6) . . ?
O008 C01E C01H 126.2(5) . . ?
O00V C01E C01H 111.6(5) . . ?
C00X C01F C01B 117.0(4) . . ?
C00X C01F C01N 121.0(4) . . ?
C01B C01F C01N 121.9(4) . . ?
C36 C35 H35 118.3 . . ?
C36 C35 C34 123.4(8) . . ?
C34 C35 H35 118.3 . . ?
O003 C01H C01E 118.4(4) . . ?
O003 C01H H01I 107.7 . . ?
O003 C01H H01J 107.7 . . ?
C01E C01H H01I 107.7 . . ?
C01E C01H H01J 107.7 . . ?
H01I C01H H01J 107.1 . . ?
C019 C01I C01A 117.6(4) . . ?
C019 C01I C01M 122.8(5) . . ?
C01A C01I C01M 119.5(5) . . ?
C33 C34 C35 119.2(8) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C012 C15 H15A 109.5 . . ?
C012 C15 H15B 109.5 . . ?
C012 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C01I C01M C01Y 105.9(5) . . ?
C01I C01M C01Z 103.2(8) . . ?
C3 C01M C01I 110.7(5) . . ?
C3 C01M C01Y 100.8(6) . . ?
C12 C01M C01I 108.2(7) . . ?
C12 C01M C01Z 103.7(9) . . ?
C19 C01M C01I 118.5(7) . . ?
C19 C01M C01Z 107.5(10) . . ?
C19 C01M C12 114.1(9) . . ?
C14 C01M C01I 113.3(5) . . ?
C14 C01M C01Y 104.2(7) . . ?
C14 C01M C3 119.8(6) . . ?
C01F C01N C24 110.6(9) . . ?
C01F C01N C23 114.7(7) . . ?
C01F C01N C25 108.8(7) . . ?
C01F C01N C1D 111.2(7) . . ?
C01F C01N C1E 110.8(8) . . ?
C01F C01N C1F 109.0(7) . . ?
C24 C01N C23 110.8(9) . . ?
C24 C01N C1F 108.1(10) . . ?
C23 C01N C1F 103.2(8) . . ?
C1D C01N C25 105.0(8) . . ?
C1D C01N C1E 111.8(8) . . ?
C1E C01N C25 108.9(8) . . ?
C012 C0 H0A 109.5 . . ?
C012 C0 H0B 109.5 . . ?
C012 C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C012 C13 H13A 109.5 . . ?
C012 C13 H13B 109.5 . . ?
C012 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C00W C20 H20A 109.5 . . ?
C00W C20 H20B 109.5 . . ?
C00W C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C00W C21 H21A 109.5 . . ?
C00W C21 H21B 109.5 . . ?
C00W C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C00W C22 H22A 109.5 . . ?
C00W C22 H22B 109.5 . . ?
C00W C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C01N C24 H24A 109.5 . . ?
C01N C24 H24B 109.5 . . ?
C01N C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C01M C01Y H01K 109.5 . . ?
C01M C01Y H01L 109.5 . . ?
C01M C01Y H01M 109.5 . . ?
H01K C01Y H01L 109.5 . . ?
H01K C01Y H01M 109.5 . . ?
H01L C01Y H01M 109.5 . . ?
C01M C01Z H01N 109.5 . . ?
C01M C01Z H01O 109.5 . . ?
C01M C01Z H01P 109.5 . . ?
H01N C01Z H01O 109.5 . . ?
H01N C01Z H01P 109.5 . . ?
H01O C01Z H01P 109.5 . . ?
C01N C23 H23A 109.5 . . ?
C01N C23 H23B 109.5 . . ?
C01N C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C023 C021 H02A 109.5 . . ?
C023 C021 H02B 109.5 . . ?
C023 C021 H02C 109.5 . . ?
O00Y C023 C021 104.5(8) . . ?
O00Y C023 H02D 110.8 . . ?
O00Y C023 H02E 110.8 . . ?
C021 C023 H02D 110.8 . . ?
C021 C023 H02E 110.8 . . ?
H02D C023 H02E 108.9 . . ?
C01N C25 H25A 109.5 . . ?
C01N C25 H25B 109.5 . . ?
C01N C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C01M C3 H3A 109.5 . . ?
C01M C3 H3B 109.5 . . ?
C01M C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C01M C12 H12A 109.5 . . ?
C01M C12 H12B 109.5 . . ?
C01M C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C01M C19 H19A 109.5 . . ?
C01M C19 H19B 109.5 . . ?
C01M C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C01M C14 H14A 109.5 . . ?
C01M C14 H14B 109.5 . . ?
C01M C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C012 C16 H16A 109.5 . . ?
C012 C16 H16B 109.5 . . ?
C012 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C012 C17 H17A 109.5 . . ?
C012 C17 H17B 109.5 . . ?
C012 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C012 C18 H18A 109.5 . . ?
C012 C18 H18B 109.5 . . ?
C012 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C00W C1A H1AA 109.5 . . ?
C00W C1A H1AB 109.5 . . ?
C00W C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C00W C1B H1BA 109.5 . . ?
C00W C1B H1BB 109.5 . . ?
C00W C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C00W C1C H1CA 109.5 . . ?
C00W C1C H1CB 109.5 . . ?
C00W C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C01N C1D H1DA 109.5 . . ?
C01N C1D H1DB 109.5 . . ?
C01N C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C01N C1E H1EA 109.5 . . ?
C01N C1E H1EB 109.5 . . ?
C01N C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C01N C1F H1FA 109.5 . . ?
C01N C1F H1FB 109.5 . . ?
C01N C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
C017 O1 C26 120.1(7) . . ?
O004 C1G C27 111.6(4) . . ?
O004 C1G H1GC 109.3 . . ?
O004 C1G H1GD 109.3 . . ?
O004 C1G H1GA 109.5 . . ?
O004 C1G H1GB 109.5 . . ?
O004 C1G C1H 110.6(4) . . ?
C27 C1G H1GC 109.3 . . ?
C27 C1G H1GD 109.3 . . ?
H1GC C1G H1GD 108.0 . . ?
H1GA C1G H1GB 108.1 . . ?
C1H C1G H1GA 109.5 . . ?
C1H C1G H1GB 109.5 . . ?
C1K C1H C1G 116.8(5) . . ?
C1K C1H C1I 120.0 . . ?
C1I C1H C1G 122.9(5) . . ?
C1H C1K H1K 120.0 . . ?
C1J C1K C1H 120.0 . . ?
C1J C1K H1K 120.0 . . ?
C1K C1J H1J 120.0 . . ?
C1L C1J C1K 120.0 . . ?
C1L C1J H1J 120.0 . . ?
C1J C1L C1M 120.0 . . ?
C1J C1L N2 128.2(7) . . ?
C1M C1L N2 111.8(7) . . ?
C1L C1M H1M 120.0 . . ?
C1I C1M C1L 120.0 . . ?
C1I C1M H1M 120.0 . . ?
C1H C1I H1I 120.0 . . ?
C1M C1I C1H 120.0 . . ?
C1M C1I H1I 120.0 . . ?
N3 N2 C1L 108.6(10) . . ?
N2 N3 C1N 108.1(11) . . ?
C1O C1N N3 110.6(8) . . ?
C1O C1N C1S 120.0 . . ?
C1S C1N N3 129.4(8) . . ?
C1N C1O H1O 120.0 . . ?
C1P C1O C1N 120.0 . . ?
C1P C1O H1O 120.0 . . ?
C1O C1P H1P 120.0 . . ?
C1O C1P C1Q 120.0 . . ?
C1Q C1P H1P 120.0 . . ?
C1P C1Q C1R 120.0 . . ?
C1P C1Q C1T 121.8(6) . . ?
C1R C1Q C1T 118.1(6) . . ?
C1Q C1R H1R 120.0 . . ?
C1S C1R C1Q 120.0 . . ?
C1S C1R H1R 120.0 . . ?
C1N C1S H1S 120.0 . . ?
C1R C1S C1N 120.0 . . ?
C1R C1S H1S 120.0 . . ?
O001 C1T C36 106.9(5) . . ?
O001 C1T C1Q 105.5(4) . . ?
O001 C1T H1TC 110.3 . . ?
O001 C1T H1TD 110.3 . . ?
O001 C1T H1TA 110.7 . . ?
O001 C1T H1TB 110.7 . . ?
C36 C1T H1TC 110.3 . . ?
C36 C1T H1TD 110.3 . . ?
C1Q C1T H1TA 110.7 . . ?
C1Q C1T H1TB 110.7 . . ?
H1TC C1T H1TD 108.6 . . ?
H1TA C1T H1TB 108.8 . . ?
O1 C26 H26A 110.9 . . ?
O1 C26 H26B 110.9 . . ?
O1 C26 C39 104.5(9) . . ?
H26A C26 H26B 108.9 . . ?
C39 C26 H26A 110.9 . . ?
C39 C26 H26B 110.9 . . ?
C26 C39 H39A 109.5 . . ?
C26 C39 H39B 109.5 . . ?
C26 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O00V C9 H9A 109.5 . . ?
O00V C9 H9B 109.5 . . ?
O00V C9 C9A 110.6(6) . . ?
H9A C9 H9B 108.1 . . ?
C9A C9 H9A 109.5 . . ?
C9A C9 H9B 109.5 . . ?
C9 C9A H9AA 109.5 . . ?
C9 C9A H9AB 109.5 . . ?
C9 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1 C40 H40A 109.5 . . ?
C1 C40 H40B 109.5 . . ?
C1 C40 H40C 109.5 . . ?
O00V C1 C40 112.0(11) . . ?
O00V C1 H1A 109.2 . . ?
O00V C1 H1B 109.2 . . ?
C40 C1 H1A 109.2 . . ?
C40 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?

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 C007 C009 C00C -178.5(3) . . . . ?
O001 C007 C009 C00L 3.7(5) . . . . ?
O001 C007 C00A C00D -4.4(5) . . . . ?
O001 C007 C00A C00H 178.8(3) . . . . ?
O002 C00I C00O C00D 7.0(6) . . . . ?
O002 C00I C00O C00X 179.6(3) . . . . ?
O002 C00I C00S C013 -5.1(6) . . . . ?
O002 C00I C00S C01B -179.5(4) . . . . ?
O002 C014 C017 O005 -51.6(11) . . . . ?
O002 C014 C017 O00Y 120.4(6) . . . . ?
O002 C014 C017 O1 151.5(6) . . . . ?
O002 C014 C017 O22 -35.0(13) . . . . ?
O003 C00J C00R C00U -176.4(4) . . . . ?
O003 C00J C00R C01C -0.5(6) . . . . ?
O004 C00Q C00Z C013 -10.1(5) . . . 2_676 ?
O004 C00Q C00Z C019 174.9(3) . . . . ?
O004 C00Q C010 C01A -174.9(3) . . . . ?
O004 C00Q C010 C01C 8.2(5) . . . . ?
O004 C1G C1H C1K 72.3(6) . . . . ?
O004 C1G C1H C1I -114.5(5) . . . . ?
C007 O001 C1T C36 -178.4(6) . . . . ?
C007 O001 C1T C1Q -176.4(5) . . . . ?
C007 C009 C00C C00M -1.0(5) . . . . ?
C007 C009 C00L C00E 110.9(4) . . . 2_676 ?
C007 C00A C00D C00O -110.7(4) . . . . ?
C007 C00A C00H C00M 0.2(5) . . . . ?
O008 C01E C01H O003 -13.1(8) . . . . ?
C009 C007 C00A C00D 172.9(3) . . . . ?
C009 C007 C00A C00H -3.9(5) . . . . ?
C009 C00C C00M C00H -2.5(5) . . . . ?
C009 C00C C00M C00W 176.6(3) . . . . ?
C00A C007 C009 C00C 4.2(5) . . . . ?
C00A C007 C009 C00L -173.5(3) . . . . ?
C00A C00D C00O C00I 76.2(4) . . . . ?
C00A C00D C00O C00X -96.3(4) . . . . ?
C00A C00H C00M C00C 2.8(6) . . . . ?
C00A C00H C00M C00W -176.2(3) . . . . ?
C00B C00E C00J O003 175.0(3) . . . . ?
C00B C00E C00J C00R 3.4(6) . . . . ?
C00B C00P C00U C00R 0.1(6) . . . . ?
C00B C00P C012 C15 9.6(18) . . . . ?
C00B C00P C012 C0 136.4(6) . . . . ?
C00B C00P C012 C13 -121.9(6) . . . . ?
C00B C00P C012 C16 120.9(6) . . . . ?
C00B C00P C012 C17 -99.6(6) . . . . ?
C00B C00P C012 C18 7.9(18) . . . . ?
C00C C009 C00L C00E -66.8(4) . . . 2_676 ?
C00C C00M C00W C20 37.9(7) . . . . ?
C00C C00M C00W C21 177.3(6) . . . . ?
C00C C00M C00W C22 -87.6(7) . . . . ?
C00C C00M C00W C1A 59.9(7) . . . . ?
C00C C00M C00W C1B 152.1(6) . . . . ?
C00C C00M C00W C1C -57.7(7) . . . . ?
C00D C00A C00H C00M -176.6(3) . . . . ?
C00D C00O C00X C01F 170.3(4) . . . . ?
C00E C00B C00P C00U -2.4(6) . . . . ?
C00E C00B C00P C012 177.3(3) . . . . ?
C00E C00J C00R C00U -5.5(6) . . . . ?
C00E C00J C00R C01C 170.3(4) . . . . ?
N0 N1 C33 C38 4.2(14) . . . . ?
N0 N1 C33 C34 -171.1(12) . . . . ?
N0 C31 C32 C28 176.6(13) . . . . ?
C00H C00A C00D C00O 66.0(4) . . . . ?
C00H C00M C00W C20 -143.1(7) . . . . ?
C00H C00M C00W C21 -3.7(7) . . . . ?
C00H C00M C00W C22 91.4(7) . . . . ?
C00H C00M C00W C1A -121.1(7) . . . . ?
C00H C00M C00W C1B -28.9(7) . . . . ?
C00H C00M C00W C1C 121.3(6) . . . . ?
C00I O002 C014 C017 112.0(4) . . . . ?
C00I C00O C00X C01F -2.6(6) . . . . ?
C00I C00S C013 C00Z -77.7(5) . . . 2_676 ?
C00I C00S C01B C01F 2.0(7) . . . . ?
C00J O003 C01H C01E -43.5(6) . . . . ?
C00J C00R C00U C00P 3.8(6) . . . . ?
C00J C00R C01C C010 -69.3(5) . . . . ?
N1 N0 C31 C29 1(2) . . . . ?
N1 N0 C31 C32 -175.5(11) . . . . ?
N1 C33 C38 C37 -175.3(10) . . . . ?
N1 C33 C34 C35 175.3(10) . . . . ?
C00L C009 C00C C00M 176.9(3) . . . . ?
C00L C00E C00J O003 -3.2(5) 2_676 . . . ?
C00L C00E C00J C00R -174.8(4) 2_676 . . . ?
C36 C37 C38 C33 0.8(11) . . . . ?
C36 C35 C34 C33 -0.3(12) . . . . ?
C00O C00I C00S C013 170.2(4) . . . . ?
C00O C00I C00S C01B -4.2(6) . . . . ?
C00O C00X C01F C01B 0.5(7) . . . . ?
C00O C00X C01F C01N 177.1(4) . . . . ?
C00P C00B C00E C00J 0.8(6) . . . . ?
C00P C00B C00E C00L 178.9(3) . . . 2_676 ?
C00Q O004 C1G C27 -171.0(5) . . . . ?
C00Q O004 C1G C1H 179.7(5) . . . . ?
C00Q C00Z C019 C01I 0.8(6) . . . . ?
C00Q C010 C01A C01I -0.7(6) . . . . ?
C00Q C010 C01C C00R 115.6(4) . . . . ?
C00S C00I C00O C00D -168.2(4) . . . . ?
C00S C00I C00O C00X 4.4(6) . . . . ?
C00S C01B C01F C00X -0.2(7) . . . . ?
C00S C01B C01F C01N -176.8(5) . . . . ?
C00U C00P C012 C15 -170.6(18) . . . . ?
C00U C00P C012 C0 -43.9(7) . . . . ?
C00U C00P C012 C13 57.8(7) . . . . ?
C00U C00P C012 C16 -59.4(6) . . . . ?
C00U C00P C012 C17 80.2(6) . . . . ?
C00U C00P C012 C18 -172.3(17) . . . . ?
C00U C00R C01C C010 106.4(5) . . . . ?
O00V C01E C01H O003 169.2(4) . . . . ?
C00X C01F C01N C24 138.4(9) . . . . ?
C00X C01F C01N C23 12.2(9) . . . . ?
C00X C01F C01N C25 -79.6(8) . . . . ?
C00X C01F C01N C1D 35.6(8) . . . . ?
C00X C01F C01N C1E 160.6(8) . . . . ?
C00X C01F C01N C1F -102.9(7) . . . . ?
C00Z C00Q C010 C01A 5.2(6) . . . . ?
C00Z C00Q C010 C01C -171.7(4) . . . . ?
C00Z C019 C01I C01A 3.5(6) . . . . ?
C00Z C019 C01I C01M -179.5(4) . . . . ?
C010 C00Q C00Z C013 169.8(4) . . . 2_676 ?
C010 C00Q C00Z C019 -5.2(6) . . . . ?
C010 C01A C01I C019 -3.5(6) . . . . ?
C010 C01A C01I C01M 179.3(4) . . . . ?
C012 C00P C00U C00R -179.7(4) . . . . ?
C013 C00S C01B C01F -172.3(4) . . . . ?
C013 C00Z C019 C01I -174.5(4) 2_676 . . . ?
C014 O002 C00I C00O 65.8(5) . . . . ?
C014 O002 C00I C00S -118.9(4) . . . . ?
C014 C017 O1 C26 -174.8(9) . . . . ?
C37 C36 C35 C34 0.9(12) . . . . ?
C37 C36 C1T O001 74.6(9) . . . . ?
C38 C33 C34 C35 -0.1(12) . . . . ?
C017 O00Y C023 C021 176.6(9) . . . . ?
C017 O1 C26 C39 94.2(11) . . . . ?
C019 C01I C01M C01Y 131.4(6) . . . . ?
C019 C01I C01M C01Z -136.8(9) . . . . ?
C019 C01I C01M C3 23.0(8) . . . . ?
C019 C01I C01M C12 -27.4(10) . . . . ?
C019 C01I C01M C19 104.6(11) . . . . ?
C019 C01I C01M C14 -114.9(7) . . . . ?
C01A C010 C01C C00R -61.3(5) . . . . ?
C01A C01I C01M C01Y -51.5(7) . . . . ?
C01A C01I C01M C01Z 40.2(10) . . . . ?
C01A C01I C01M C3 -160.0(6) . . . . ?
C01A C01I C01M C12 149.7(9) . . . . ?
C01A C01I C01M C19 -78.4(11) . . . . ?
C01A C01I C01M C14 62.2(8) . . . . ?
C01B C00S C013 C00Z 96.5(5) . . . 2_676 ?
C01B C01F C01N C24 -45.2(10) . . . . ?
C01B C01F C01N C23 -171.3(7) . . . . ?
C01B C01F C01N C25 96.8(8) . . . . ?
C01B C01F C01N C1D -148.0(7) . . . . ?
C01B C01F C01N C1E -22.9(9) . . . . ?
C01B C01F C01N C1F 73.5(8) . . . . ?
C01C C00R C00U C00P -172.0(4) . . . . ?
C01C C010 C01A C01I 176.3(4) . . . . ?
C27 C30 C29 C31 0.0 . . . . ?
C30 C27 C28 C32 0.0 . . . . ?
C30 C27 C1G O004 89.9(5) . . . . ?
C30 C29 C31 N0 -176.3(15) . . . . ?
C30 C29 C31 C32 0.0 . . . . ?
C29 C31 C32 C28 0.0 . . . . ?
C31 N0 N1 C33 -178.4(18) . . . . ?
C31 C32 C28 C27 0.0 . . . . ?
C28 C27 C30 C29 0.0 . . . . ?
C28 C27 C1G O004 -93.6(5) . . . . ?
C01E O00V C9 C9A -161.4(6) . . . . ?
C01E O00V C1 C40 141.1(16) . . . . ?
C35 C36 C37 C38 -1.1(11) . . . . ?
C35 C36 C1T O001 -100.9(9) . . . . ?
C01H O003 C00J C00E 117.4(4) . . . . ?
C01H O003 C00J C00R -71.2(5) . . . . ?
C34 C33 C38 C37 -0.1(11) . . . . ?
C023 O00Y C017 O005 -8.0(15) . . . . ?
C023 O00Y C017 C014 -179.3(8) . . . . ?
C1G O004 C00Q C00Z -88.4(5) . . . . ?
C1G O004 C00Q C010 91.7(5) . . . . ?
C1G C27 C30 C29 176.3(6) . . . . ?
C1G C27 C28 C32 -176.6(5) . . . . ?
C1G C1H C1K C1J 173.4(5) . . . . ?
C1G C1H C1I C1M -173.0(6) . . . . ?
C1H C1K C1J C1L 0.0 . . . . ?
C1K C1H C1I C1M 0.0 . . . . ?
C1K C1J C1L C1M 0.0 . . . . ?
C1K C1J C1L N2 178.1(17) . . . . ?
C1J C1L C1M C1I 0.0 . . . . ?
C1J C1L N2 N3 20(2) . . . . ?
C1L C1M C1I C1H 0.0 . . . . ?
C1L N2 N3 C1N 174.9(18) . . . . ?
C1M C1L N2 N3 -162.3(10) . . . . ?
C1I C1H C1K C1J 0.0 . . . . ?
N2 C1L C1M C1I -178.4(14) . . . . ?
N2 N3 C1N C1O -175.6(11) . . . . ?
N2 N3 C1N C1S 4.2(12) . . . . ?
N3 C1N C1O C1P 179.8(9) . . . . ?
N3 C1N C1S C1R -179.7(10) . . . . ?
C1N C1O C1P C1Q 0.0 . . . . ?
C1O C1N C1S C1R 0.0 . . . . ?
C1O C1P C1Q C1R 0.0 . . . . ?
C1O C1P C1Q C1T 177.7(7) . . . . ?
C1P C1Q C1R C1S 0.0 . . . . ?
C1P C1Q C1T O001 -90.4(5) . . . . ?
C1Q C1R C1S C1N 0.0 . . . . ?
C1R C1Q C1T O001 87.3(5) . . . . ?
C1S C1N C1O C1P 0.0 . . . . ?
C1T O001 C007 C009 91.1(4) . . . . ?
C1T O001 C007 C00A -91.5(4) . . . . ?
C1T C36 C37 C38 -176.8(8) . . . . ?
C1T C36 C35 C34 176.6(8) . . . . ?
C1T C1Q C1R C1S -177.8(7) . . . . ?
O22 C017 O1 C26 10.7(15) . . . . ?
C9 O00V C01E O008 -2.5(7) . . . . ?
C9 O00V C01E C01H 175.4(4) . . . . ?
C1 O00V C01E O008 5.0(8) . . . . ?
C1 O00V C01E C01H -177.2(4) . . . . ?

_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 -0.433 0.500 0.500 753.5 263.0 ?
2 0.135 0.168 0.837 12.9 0.0 ?
3 0.215 0.522 0.048 13.4 3.6 ?
4 0.785 0.478 0.952 13.4 3.6 ?
5 0.865 0.832 0.163 12.9 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'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_li99rtct
_database_code_depnum_ccdc_archive 'CCDC 2225307'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-12-08 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT082_li99rtct            
;
PROBLEM: High R1 Value ..................................       0.25 Report
RESPONSE: Poor data because the only crystal was too small
;
_vrf_PLAT084_li99rtct            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.60 Report
RESPONSE: Poor data because the only crystal was too small
;
_vrf_PLAT934_li99rtct            
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..        164 Check 
RESPONSE: Poor data because the only crystal was too small
;
# end Validation Reply Form

_audit_creation_date             2022-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H136 O8, C H4 O'
_chemical_formula_sum            'C121 H140 O9'
_chemical_formula_weight         1738.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   59.363(3)
_cell_length_b                   16.5023(10)
_cell_length_c                   27.4781(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.084(2)
_cell_angle_gamma                90
_cell_volume                     26322(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1073 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.7829.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             7504
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            100401
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.106
_diffrn_reflns_theta_max         25.106
_diffrn_reflns_theta_min         1.403
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15977
_reflns_number_total             23195
_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       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.0202(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   2.503
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         23195
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.2777
_refine_ls_R_factor_gt           0.2469
_refine_ls_restrained_S_all      2.496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5904
_refine_ls_wR_factor_ref         0.6036
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C9-C150 = C9-C125 = C9-C149 = C9-C156 = C9-C126 = C9-C103
 1.52 with sigma of 0.01
 C103-C156
 2.55 with sigma of 0.02
 C153-C155
 2.55 with sigma of 0.02
 C109-C108
 2.55 with sigma of 0.02
 C22-C164 = C19-C164 = C143-C116 = C164-C135 = C145-C116 = C163-C116
 1.52 with sigma of 0.01
 C99-C164 = C99-C116
 1.52 with sigma of 0.01
 C102-C147
 2.55 with sigma of 0.02
 C102-C148
 2.55 with sigma of 0.02
 C148-C147
 2.55 with sigma of 0.02
 C61-C47
 1.52 with sigma of 0.02
 C149-C126
 2.55 with sigma of 0.02
 C126-C150
 2.55 with sigma of 0.02
 C125-C103
 2.55 with sigma of 0.02
 C3-C138
 2.55 with sigma of 0.02
 C98B-C7 \\sim C98A-C1A
 with sigma of 0.01
 C98B-C6 \\sim C6-C47 \\sim C47-C152 \\sim C81B-C152 \\sim C96-C81B \\sim
C98B-C96
 with sigma of 0.01
 C70-C100 \\sim C70-C160 \\sim C122-C100 \\sim C160-C117 \\sim C122-C114 \\sim
C159-C117 \\sim C68-
 C114 \\sim C68-C159
 with sigma of 0.01
 C93-C153 \\sim C93-C119 \\sim C93-C155 \\sim C93-C2 \\sim C93-C154 \\sim C93-C1
 with sigma of 0.01
 C109-C105 \\sim C141-C105 \\sim C108-C105 \\sim C142-C105 \\sim C134-C105
\\sim C139-C105
 with sigma of 0.01
 C99-C55 \\sim C99-C50
 with sigma of 0.01
 C147-C146 \\sim C146-C102 \\sim C23-C138 \\sim C148-C146 \\sim C23-C123 \\sim
C3-C23
 with sigma of 0.01
 C23-C13B \\sim C146-C13A
 with sigma of 0.01
 C75B-C5 \\sim C75A-C5
 with sigma of 0.01
 O25-C1B \\sim O25-C87
 with sigma of 0.01
 C87A-C1A \\sim C87B-C7
 with sigma of 0.01
 C61-C137 \\sim C136-C127 \\sim C157-C136 \\sim C89-C136 \\sim C83-C61 \\sim
C73-C61
 with sigma of 0.01
 C81A-C58 \\sim C81B-C58
 with sigma of 0.01
 C130-C120 \\sim C132-C130 \\sim C14-C128 \\sim C131-C130 \\sim C26-C14 \\sim
C14-C129
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C126) = Uanis(C156) = Uanis(C149) = Uanis(C125) = Uanis(C150) =
Uanis(C103) = Uanis(C9)
Uanis(C100) = Uanis(C114) = Uanis(C117) = Uanis(C122) = Uanis(C159) =
Uanis(C160) = Uanis(C68) = Uanis(C70) = Uanis(C76)
Uanis(C75B) = Uanis(C87B) = Uanis(C75) = Uanis(C7B) = Uanis(C13B) = Uanis(C75A)
= Uanis(C13) = Uanis(C13A) = Uanis(C7A) = Uanis(C87A) = Uanis(C87) = Uanis(C1B)
Uanis(C81B) = Uanis(C98A) = Uanis(C151) = Uanis(C53) = Uanis(C11) = Uanis(C81A)
= Uanis(C98B) = Uanis(C6) = Uanis(C47) = Uanis(C152) = Uanis(C1A) = Uanis(C7)
Uanis(C2) = Uanis(C1) = Uanis(C119) = Uanis(C154) = Uanis(C153) = Uanis(C155)
Uanis(C109) = Uanis(C141) = Uanis(C108) = Uanis(C142) = Uanis(C139) =
Uanis(C134)
Uanis(C22) = Uanis(C163) = Uanis(C116) = Uanis(C164) = Uanis(C19) = Uanis(C143)
= Uanis(C145) = Uanis(C135)
Uanis(C20) = Uanis(C36) = Uanis(C52) = Uanis(C48)
Uanis(C67) = Uanis(C38) = Uanis(C80) = Uanis(C69)
Uanis(C123) = Uanis(C23) = Uanis(C3) = Uanis(C102) = Uanis(C138) = Uanis(C147)
= Uanis(C146) = Uanis(C148)
Uanis(C7) = Uanis(C1A)
Uanis(C61) = Uanis(C89) = Uanis(C83) = Uanis(C73) = Uanis(C127) = Uanis(C136) =
Uanis(C137) = Uanis(C157)
Uanis(C26) = Uanis(C14) = Uanis(C128) = Uanis(C130) = Uanis(C131) = Uanis(C129)
= Uanis(C132) = Uanis(C120)
4. Others
 Fixed Sof: H58A(0.55) H58B(0.55) H58C(0.45) H58D(0.45) C81B(0.55) C98A(0.45)
 C151(0.45) H151(0.45) C53(0.45) C11(0.45) H11(0.45) C81A(0.45) C98B(0.55)
 C100(0.5) H100(0.5) C7(0.55) H7A(0.55) H7B(0.55) C114(0.5) H114(0.5)
 C116(0.25) C117(0.5) C87(0.55) C75B(0.55) C75(0.55) H75(0.55) C13B(0.55)
 C7B(0.55) H7BA(0.55) C87B(0.55) H5AA(0.55) H5AB(0.55) H5BC(0.45) H5BD(0.45)
 C2(0.6) H2A(0.6) H2B(0.6) H2C(0.6) C19(0.75) H19A(0.75) H19B(0.75) H19C(0.75)
 C123(0.55) H12A(0.55) H12B(0.55) H12C(0.55) C22(0.75) H22A(0.75) H22B(0.75)
 H22C(0.75) C23(0.55) C6(0.55) H6(0.55) C1(0.6) H1A(0.6) H1B(0.6) H1C(0.6)
 C3(0.55) H3A(0.55) H3B(0.55) H3C(0.55) C119(0.6) H11D(0.6) H11E(0.6) H11F(0.6)
 C61(0.55) C109(0.7) H10C(0.7) H10D(0.7) H10E(0.7) C103(0.6) H10F(0.6)
 H10G(0.6) H10H(0.6) C47(0.55) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C89(0.45)
 H89A(0.45) H89B(0.45) H89C(0.45) C14(0.5) C102(0.45) H10I(0.45) H10J(0.45)
 H10K(0.45) C83(0.55) H83A(0.55) H83B(0.55) H83C(0.55) C108(0.7) H10L(0.7)
 H10M(0.7) H10N(0.7) C73(0.55) H73A(0.55) H73B(0.55) H73C(0.55) C125(0.6)
 H12D(0.6) H12E(0.6) H12F(0.6) C127(0.45) H12G(0.45) H12H(0.45) H12I(0.45)
 C128(0.5) H12J(0.5) H12K(0.5) H12L(0.5) C130(0.5) C131(0.5) H13A(0.5)
 H13B(0.5) H13C(0.5) C129(0.5) H12M(0.5) H12N(0.5) H12O(0.5) C126(0.4)
 H12P(0.4) H12Q(0.4) H12R(0.4) C132(0.5) H13D(0.5) H13E(0.5) H13F(0.5)
 C134(0.7) H13G(0.7) H13H(0.7) H13I(0.7) C135(0.75) H13J(0.75) H13K(0.75)
 H13L(0.75) C136(0.45) C137(0.55) H13M(0.55) H13N(0.55) H13O(0.55) C120(0.5)
 H12S(0.5) H12T(0.5) H12U(0.5) C122(0.5) C138(0.55) H13P(0.55) H13Q(0.55)
 H13R(0.55) C142(0.3) H14A(0.3) H14B(0.3) H14C(0.3) C141(0.3) H14D(0.3)
 H14E(0.3) H14F(0.3) C139(0.3) H13S(0.3) H13T(0.3) H13U(0.3) C145(0.25)
 H14G(0.25) H14H(0.25) H14I(0.25) C143(0.25) H14J(0.25) H14K(0.25) H14L(0.25)
 C147(0.45) H14M(0.45) H14N(0.45) H14O(0.45) C146(0.45) C148(0.45) H14P(0.45)
 H14Q(0.45) H14R(0.45) C149(0.4) H14S(0.4) H14T(0.4) H14U(0.4) C150(0.4)
 H15A(0.4) H15B(0.4) H15C(0.4) C152(0.55) H152(0.55) C154(0.4) H15D(0.4)
 H15E(0.4) H15F(0.4) C153(0.4) H15G(0.4) H15H(0.4) H15I(0.4) C155(0.4)
 H15J(0.4) H15K(0.4) H15L(0.4) C156(0.6) H15M(0.6) H15N(0.6) H15O(0.6)
 C157(0.45) H15P(0.45) H15Q(0.45) H15R(0.45) C159(0.5) H159(0.5) C160(0.5)
 H160(0.5) C163(0.25) H16A(0.25) H16B(0.25) H16C(0.25) C164(0.75) C1A(0.45)
 H1AA(0.45) H1AB(0.45) C1B(0.45) C75A(0.45) C13(0.45) H13V(0.45) C13A(0.45)
 C7A(0.45) H7AA(0.45) C87A(0.45)
5.a Riding coordinates:
 O16(H16), O6(H6A)
5.b Ternary CH refined with riding coordinates:
 C34(H34), C46(H46), C77(H77), C86(H86)
5.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C39(H39A,H39B), C48(H48A,H48B), C51(H51A,H51B), C58(H58A,
 H58B), C58(H58C,H58D), C60(H60A,H60B), C62(H62A,H62B), C69(H69A,H69B),
 C85(H85A,H85B), C106(H10A,H10B), C7(H7A,H7B), C5(H5AA,H5AB), C5(H5BC,H5BD),
 C1A(H1AA,H1AB)
5.d Me refined with riding coordinates:
 C156(H15M,H15N,H15O)
5.e Aromatic/amide H refined with riding coordinates:
 C25(H25), C27(H27), C29(H29), C35(H35), C40(H40), C42(H42), C44(H44),
 C50(H50), C54(H54), C55(H55), C59(H59), C64(H64), C65(H65), C66(H66), C71(H71),
  C74(H74), C79(H79), C88(H88), C90(H90), C92(H92), C151(H151), C11(H11),
 C97B(H97B), C100(H100), C101(H101), C104(H104), C113(H113), C114(H114),
 C115(H115), C75(H75), C7B(H7BA), C6(H6), C152(H152), C159(H159), C160(H160),
 C94A(H94A), C13(H13V), C7A(H7AA)
5.f Fitted hexagon refined as free rotating group:
 C96(C98A,C151,C53,C11,C81A), C87(C75B,C75,C13B,C7B,C87B), C1B(C75A,C13,C13A,
 C7A,C87A)
5.g Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C95(H95A,H95B,H95C), C110(H11A,H11B,H11C), C2(H2A,H2B,
 H2C), C19(H19A,H19B,H19C), C123(H12A,H12B,H12C), C12(H12V,H12W,H12X), C22(H22A,
 H22B,H22C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C119(H11D,H11E,H11F), C109(H10C,
 H10D,H10E), C103(H10F,H10G,H10H), C26(H26A,H26B,H26C), C89(H89A,H89B,H89C),
 C102(H10I,H10J,H10K), C83(H83A,H83B,H83C), C108(H10L,H10M,H10N), C73(H73A,H73B,
 H73C), C125(H12D,H12E,H12F), C127(H12G,H12H,H12I), C128(H12J,H12K,H12L),
 C131(H13A,H13B,H13C), C129(H12M,H12N,H12O), C126(H12P,H12Q,H12R), C132(H13D,
 H13E,H13F), C134(H13G,H13H,H13I), C135(H13J,H13K,H13L), C137(H13M,H13N,H13O),
 C120(H12S,H12T,H12U), C138(H13P,H13Q,H13R), C142(H14A,H14B,H14C), C141(H14D,
 H14E,H14F), C139(H13S,H13T,H13U), C145(H14G,H14H,H14I), C143(H14J,H14K,H14L),
 C147(H14M,H14N,H14O), C148(H14P,H14Q,H14R), C149(H14S,H14T,H14U), C150(H15A,
 H15B,H15C), C154(H15D,H15E,H15F), C153(H15G,H15H,H15I), C155(H15J,H15K,H15L),
 C157(H15P,H15Q,H15R), C163(H16A,H16B,H16C)
5.h Idealised tetrahedral OH refined as rotating group:
 O21(H21), O13(H13), O20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O24 O 0.41805(10) 0.7170(4) 0.4652(2) 0.0386(15) Uani 1 1 d . . . . .
O21 O 0.39760(11) 0.6589(4) 0.5514(2) 0.0400(15) Uani 1 1 d . . . . .
H21 H 0.3946 0.7012 0.5657 0.060 Uiso 1 1 calc GR . . . .
O25 O 0.37879(11) 0.7925(4) 0.5885(3) 0.0465(16) Uani 1 1 d D . . . .
O15 O 0.19586(11) 0.6688(4) 0.2298(3) 0.0463(17) Uani 1 1 d . . . . .
O17 O 0.22405(10) 0.8871(4) 0.1601(3) 0.0495(18) Uani 1 1 d . . . . .
O13 O 0.22063(13) 0.7213(4) 0.1528(2) 0.0484(17) Uani 1 1 d . . . . .
H13 H 0.2223 0.7717 0.1511 0.073 Uiso 1 1 calc GR . . . .
O16 O 0.19073(12) 0.8372(5) 0.2242(3) 0.065(2) Uani 1 1 d . . . . .
H16 H 0.1914 0.7867 0.2208 0.097 Uiso 1 1 d R . . . .
O20 O 0.40761(11) 0.8531(4) 0.5162(3) 0.0437(16) Uani 1 1 d . . . . .
H20 H 0.4120 0.8113 0.5035 0.066 Uiso 1 1 calc GR . . . .
C15 C 0.16459(17) 0.9392(6) 0.1872(4) 0.046(2) Uani 1 1 d . . . . .
C16 C 0.33895(18) 0.7176(6) 0.3577(4) 0.044(2) Uani 1 1 d . . . . .
C17 C 0.12299(16) 0.9206(6) 0.1810(4) 0.048(3) Uani 1 1 d . . . . .
C20 C 0.18918(16) 0.9584(6) 0.1240(4) 0.0408(11) Uani 1 1 d . . . . .
C21 C 0.41275(17) 0.6963(7) 0.4131(3) 0.044(2) Uani 1 1 d . . . . .
H21A H 0.4178 0.6404 0.4082 0.052 Uiso 1 1 calc R . . . .
H21B H 0.4207 0.7338 0.3941 0.052 Uiso 1 1 calc R . . . .
C24 C 0.3405(2) 0.8124(6) 0.5400(4) 0.049(3) Uani 1 1 d . . . . .
C25 C 0.17312(16) 0.9795(6) 0.0798(4) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.1605 1.0140 0.0820 0.052 Uiso 1 1 calc R . . . .
C27 C 0.19285(16) 0.9016(5) 0.0287(4) 0.042(2) Uani 1 1 d . . . . .
H27 H 0.1939 0.8820 -0.0033 0.050 Uiso 1 1 calc R . . . .
C28 C 0.25962(17) 0.9152(6) 0.2170(4) 0.046(2) Uani 1 1 d . . . . .
C29 C 0.37249(17) 0.6818(6) 0.4230(3) 0.045(2) Uani 1 1 d . . . . .
H29 H 0.3784 0.6645 0.4562 0.053 Uiso 1 1 calc R . . . .
C30 C 0.44481(18) 0.9061(7) 0.5130(4) 0.048(2) Uani 1 1 d . . . . .
C31 C 0.2276(2) 0.6411(7) 0.3003(5) 0.059(3) Uani 1 1 d . . . . .
C32 C 0.27266(17) 0.6771(6) 0.3438(4) 0.042(2) Uani 1 1 d . . . . .
C33 C 0.38705(16) 0.7034(5) 0.3955(4) 0.038(2) Uani 1 1 d . . . . .
C34 C 0.31376(17) 0.7317(6) 0.3402(4) 0.043(2) Uani 1 1 d . . . . .
H34 H 0.3083 0.7140 0.3049 0.052 Uiso 1 1 calc R . . . .
C35 C 0.29774(17) 0.8785(7) 0.2634(4) 0.047(3) Uani 1 1 d . . . . .
H35 H 0.3138 0.8737 0.2643 0.057 Uiso 1 1 calc R . . . .
C36 C 0.20764(16) 0.9120(6) 0.1167(4) 0.0408(11) Uani 1 1 d . . . . .
C37 C 0.31219(16) 0.8047(5) 0.4456(4) 0.039(2) Uani 1 1 d . . . . .
C38 C 0.17590(18) 0.6414(6) 0.1994(4) 0.0460(12) Uani 1 1 d . . . . .
C39 C 0.24304(17) 0.9439(6) 0.1710(4) 0.049(3) Uani 1 1 d . . . . .
H39A H 0.2373 0.9986 0.1767 0.058 Uiso 1 1 calc R . . . .
H39B H 0.2509 0.9467 0.1427 0.058 Uiso 1 1 calc R . . . .
C40 C 0.34819(16) 0.6830(6) 0.4052(3) 0.039(2) Uani 1 1 d . . . . .
H40 H 0.3382 0.6611 0.4248 0.047 Uiso 1 1 calc R . . . .
C41 C 0.4260(2) 0.9038(7) 0.5321(3) 0.049(3) Uani 1 1 d . . . . .
C42 C 0.28278(16) 0.9083(6) 0.2192(4) 0.043(2) Uani 1 1 d . . . . .
H42 H 0.2890 0.9234 0.1913 0.052 Uiso 1 1 calc R . . . .
C43 C 0.1685(2) 0.8597(6) 0.2090(4) 0.058(3) Uani 1 1 d . . . . .
C44 C 0.12828(17) 0.8470(6) 0.2046(3) 0.044(2) Uani 1 1 d . . . . .
H44 H 0.1160 0.8146 0.2109 0.052 Uiso 1 1 calc R . . . .
C45 C 0.28953(15) 0.8574(6) 0.3034(4) 0.043(2) Uani 1 1 d . . . . .
C46 C 0.30659(17) 0.8219(6) 0.3479(4) 0.045(2) Uani 1 1 d . . . . .
H46 H 0.3205 0.8574 0.3576 0.054 Uiso 1 1 calc R . . . .
C48 C 0.22733(16) 0.8175(5) 0.0670(4) 0.0408(11) Uani 1 1 d . . . . .
H48A H 0.2402 0.8181 0.0965 0.049 Uiso 1 1 calc R . . . .
H48B H 0.2337 0.8308 0.0374 0.049 Uiso 1 1 calc R . . . .
C49 C 0.15062(17) 0.8176(6) 0.2197(3) 0.040(2) Uani 1 1 d . . . . .
C50 C 0.13419(18) 0.6388(6) 0.1743(4) 0.049(3) Uani 1 1 d D . . . .
H50 H 0.1195 0.6552 0.1796 0.059 Uiso 1 1 calc R . . . .
C51 C 0.20312(18) 0.6187(7) 0.2745(4) 0.049(3) Uani 1 1 d . . . . .
H51A H 0.2024 0.5607 0.2652 0.059 Uiso 1 1 calc R . . . .
H51B H 0.1926 0.6275 0.2976 0.059 Uiso 1 1 calc R . . . .
C52 C 0.21005(16) 0.8789(6) 0.0731(4) 0.0408(11) Uani 1 1 d . . . . .
C54 C 0.14239(17) 0.9657(5) 0.1718(3) 0.041(2) Uani 1 1 d . . . . .
H54 H 0.1397 1.0157 0.1544 0.049 Uiso 1 1 calc R . . . .
C55 C 0.15740(19) 0.5596(6) 0.1285(5) 0.058(3) Uani 1 1 d D . . . .
H55 H 0.1587 0.5233 0.1024 0.069 Uiso 1 1 calc R . . . .
C56 C 0.17532(18) 0.9517(6) 0.0347(4) 0.045(2) Uani 1 1 d . . . . .
C57 C 0.42367(19) 0.9537(6) 0.5743(4) 0.047(2) Uani 1 1 d . . . . .
C58 C 0.42959(17) 0.5631(6) 0.5146(3) 0.045(2) Uani 1 1 d D . . . .
H58A H 0.4348 0.5107 0.5033 0.054 Uiso 0.55 1 calc R . P A 1
H58B H 0.4148 0.5775 0.4920 0.054 Uiso 0.55 1 calc R . P A 1
H58C H 0.4346 0.5093 0.5051 0.054 Uiso 0.45 1 calc R . P B 2
H58D H 0.4145 0.5764 0.4930 0.054 Uiso 0.45 1 calc R . P B 2
C59 C 0.37815(19) 0.7362(7) 0.3473(4) 0.050(3) Uani 1 1 d . . . . .
H59 H 0.3883 0.7550 0.3272 0.060 Uiso 1 1 calc R . . . .
C60 C 0.44839(18) 0.8498(5) 0.4708(4) 0.044(2) Uani 1 1 d . . . . .
H60A H 0.4337 0.8454 0.4460 0.053 Uiso 1 1 calc R . . . .
H60B H 0.4600 0.8743 0.4540 0.053 Uiso 1 1 calc R . . . .
C62 C 0.18515(16) 0.9871(6) 0.1740(3) 0.042(2) Uani 1 1 d . . . . .
H62A H 0.1817 1.0458 0.1724 0.051 Uiso 1 1 calc R . . . .
H62B H 0.1992 0.9782 0.2000 0.051 Uiso 1 1 calc R . . . .
C63 C 0.2048(2) 0.6126(6) 0.1020(4) 0.050(3) Uani 1 1 d . . . . .
C64 C 0.25103(19) 0.8988(6) 0.2587(4) 0.052(3) Uani 1 1 d . . . . .
H64 H 0.2351 0.9053 0.2580 0.062 Uiso 1 1 calc R . . . .
C65 C 0.3202(2) 0.7762(7) 0.5331(4) 0.054(3) Uani 1 1 d . . . . .
H65 H 0.3149 0.7555 0.5609 0.065 Uiso 1 1 calc R . . . .
C66 C 0.3543(2) 0.7401(7) 0.3303(3) 0.051(3) Uani 1 1 d . . . . .
H66 H 0.3485 0.7598 0.2975 0.061 Uiso 1 1 calc R . . . .
C67 C 0.17789(18) 0.5900(6) 0.1614(4) 0.0460(12) Uani 1 1 d . . . . .
C68 C 0.45639(15) 0.7654(6) 0.4886(4) 0.0448(12) Uani 1 1 d D . . . .
C69 C 0.15296(18) 0.7317(6) 0.2444(4) 0.0460(12) Uani 1 1 d . . . . .
H69A H 0.1671 0.7294 0.2710 0.055 Uiso 1 1 calc R . . . .
H69B H 0.1395 0.7209 0.2596 0.055 Uiso 1 1 calc R . . . .
C70 C 0.44768(15) 0.6288(6) 0.5107(3) 0.0448(12) Uani 1 1 d D . . . .
C71 C 0.24341(18) 0.6517(7) 0.2722(4) 0.047(3) Uani 1 1 d . . . . .
H71 H 0.2391 0.6469 0.2370 0.057 Uiso 1 1 calc R . . . .
C72 C 0.09837(17) 0.9535(6) 0.1599(3) 0.041(2) Uani 1 1 d . . . . .
C74 C 0.34726(17) 0.8476(6) 0.5012(4) 0.050(3) Uani 1 1 d . . . . .
H74 H 0.3616 0.8754 0.5065 0.061 Uiso 1 1 calc R . . . .
C76 C 0.44059(18) 0.7042(6) 0.4876(4) 0.0448(12) Uani 1 1 d . . . . .
C77 C 0.29688(19) 0.7059(6) 0.3726(4) 0.048(2) Uani 1 1 d . . . . .
H77 H 0.3040 0.6659 0.3987 0.057 Uiso 1 1 calc R . . . .
C78 C 0.21671(18) 0.7340(6) 0.0608(4) 0.045(2) Uani 1 1 d . . . . .
C79 C 0.2106(2) 0.6983(6) 0.0182(5) 0.054(3) Uani 1 1 d . . . . .
H79 H 0.2143 0.7244 -0.0099 0.065 Uiso 1 1 calc R . . . .
C80 C 0.15418(18) 0.6692(6) 0.2056(4) 0.0460(12) Uani 1 1 d . . . . .
C81B C 0.4254(3) 0.5529(10) 0.5682(4) 0.0518(16) Uani 0.55 1 d D . P C 1
C82 C 0.09451(18) 0.9693(7) 0.1051(3) 0.048(2) Uani 1 1 d . . . . .
H82A H 0.0782 0.9609 0.0899 0.071 Uiso 1 1 calc GR . . . .
H82B H 0.1040 0.9320 0.0901 0.071 Uiso 1 1 calc GR . . . .
H82C H 0.0988 1.0252 0.0995 0.071 Uiso 1 1 calc GR . . . .
C84 C 0.21378(18) 0.6909(6) 0.1064(4) 0.044(2) Uani 1 1 d . . . . .
C85 C 0.35657(16) 0.8175(6) 0.5918(3) 0.040(2) Uani 1 1 d . . . . .
H85A H 0.3571 0.8739 0.6042 0.049 Uiso 1 1 calc R . . . .
H85B H 0.3506 0.7823 0.6154 0.049 Uiso 1 1 calc R . . . .
C86 C 0.29740(16) 0.7955(6) 0.3945(4) 0.041(2) Uani 1 1 d . . . . .
H86 H 0.2815 0.8165 0.3931 0.049 Uiso 1 1 calc R . . . .
C88 C 0.30650(19) 0.7681(7) 0.4855(4) 0.052(3) Uani 1 1 d . . . . .
H88 H 0.2929 0.7364 0.4810 0.062 Uiso 1 1 calc R . . . .
C90 C 0.26603(19) 0.8723(6) 0.3024(4) 0.049(3) Uani 1 1 d . . . . .
H90 H 0.2602 0.8642 0.3318 0.059 Uiso 1 1 calc R . . . .
C91 C 0.1988(2) 0.6228(8) 0.0101(5) 0.062(3) Uani 1 1 d . . . . .
C92 C 0.33377(18) 0.8438(6) 0.4544(4) 0.044(2) Uani 1 1 d . . . . .
H92 H 0.3390 0.8679 0.4274 0.053 Uiso 1 1 calc R . . . .
C93 C 0.15610(16) 0.9731(5) -0.0138(3) 0.054(3) Uani 1 1 d D . . . .
C95 C 0.09719(19) 1.0353(7) 0.1859(4) 0.053(3) Uani 1 1 d . . . . .
H95A H 0.1098 1.0702 0.1803 0.080 Uiso 1 1 calc GR . . . .
H95B H 0.0987 1.0265 0.2217 0.080 Uiso 1 1 calc GR . . . .
H95C H 0.0824 1.0614 0.1723 0.080 Uiso 1 1 calc GR . . . .
C96 C 0.41064(14) 0.6088(6) 0.5851(3) 0.050(3) Uani 1 1 d D . . . .
C98A C 0.4093(2) 0.6119(9) 0.6350(3) 0.0518(16) Uani 0.45 1 d DG . P C 2
C151 C 0.4255(3) 0.5711(11) 0.6704(3) 0.0518(16) Uani 0.45 1 d G . P C 2
H151 H 0.4246 0.5732 0.7045 0.062 Uiso 0.45 1 calc R . P C 2
C53 C 0.4429(2) 0.5270(10) 0.6560(4) 0.0518(16) Uani 0.45 1 d G . P C 2
C11 C 0.4442(2) 0.5238(10) 0.6061(5) 0.0518(16) Uani 0.45 1 d G . P C 2
H11 H 0.4562 0.4937 0.5962 0.062 Uiso 0.45 1 calc R . P C 2
C81A C 0.4281(2) 0.5647(8) 0.5707(3) 0.0518(16) Uani 0.45 1 d DG . P C 2
C97B C 0.4627(2) 0.9591(7) 0.5323(4) 0.056(3) Uani 1 1 d . . . . .
H97B H 0.4759 0.9608 0.5180 0.068 Uiso 1 1 calc R . . . .
C98B C 0.4064(3) 0.5928(12) 0.6331(4) 0.0518(16) Uani 0.55 1 d D . P C 1
C99 C 0.13530(15) 0.5839(6) 0.1350(3) 0.052(3) Uani 1 1 d D . . . .
C100 C 0.46976(18) 0.6116(13) 0.5361(8) 0.0448(12) Uani 0.5 1 d D . P D 1
H100 H 0.4744 0.5594 0.5490 0.054 Uiso 0.5 1 calc R . P D 1
C101 C 0.2331(2) 0.6478(8) 0.3517(4) 0.057(3) Uani 1 1 d . . . . .
H101 H 0.2217 0.6424 0.3711 0.069 Uiso 1 1 calc R . . . .
C104 C 0.26640(19) 0.6703(7) 0.2954(4) 0.053(3) Uani 1 1 d . . . . .
H104 H 0.2775 0.6778 0.2754 0.064 Uiso 1 1 calc R . . . .
C105 C 0.18926(19) 0.5880(7) -0.0414(5) 0.069(3) Uani 1 1 d D . . . .
C106 C 0.20041(18) 0.5675(6) 0.1483(4) 0.046(2) Uani 1 1 d . . . . .
H10A H 0.2006 0.5084 0.1422 0.055 Uiso 1 1 calc R . . . .
H10B H 0.2131 0.5799 0.1770 0.055 Uiso 1 1 calc R . . . .
C7 C 0.3935(4) 0.6562(11) 0.6555(15) 0.0518(16) Uani 0.55 1 d D . P C 1
H7A H 0.3925 0.6361 0.6889 0.062 Uiso 0.55 1 calc R . P C 1
H7B H 0.3776 0.6560 0.6354 0.062 Uiso 0.55 1 calc R . P C 1
C110 C 0.0809(2) 0.8957(7) 0.1750(4) 0.056(3) Uani 1 1 d . . . . .
H11A H 0.0656 0.9213 0.1684 0.084 Uiso 1 1 calc GR . . . .
H11B H 0.0856 0.8834 0.2106 0.084 Uiso 1 1 calc GR . . . .
H11C H 0.0802 0.8454 0.1558 0.084 Uiso 1 1 calc GR . . . .
C81 C 0.4615(2) 1.0095(7) 0.5719(4) 0.060(3) Uani 1 1 d . . . . .
C113 C 0.1963(2) 0.5793(7) 0.0545(5) 0.060(3) Uani 1 1 d . . . . .
H113 H 0.1889 0.5280 0.0514 0.072 Uiso 1 1 calc R . . . .
C114 C 0.4778(2) 0.7497(12) 0.5180(6) 0.0448(12) Uani 0.5 1 d D . P D 1
H114 H 0.4888 0.7924 0.5225 0.054 Uiso 0.5 1 calc R . P D 1
C115 C 0.2566(2) 0.6633(7) 0.3742(4) 0.056(3) Uani 1 1 d . . . . .
H115 H 0.2614 0.6642 0.4094 0.067 Uiso 1 1 calc R . . . .
C116 C 0.1166(5) 0.544(2) 0.0958(11) 0.066(2) Uani 0.25 1 d D . P E 2
C117 C 0.4876(3) 0.6836(10) 0.5242(7) 0.0448(12) Uani 0.5 1 d D . P D 2
C87 C 0.3953(3) 0.8117(12) 0.6303(6) 0.0568(16) Uani 0.55 1 d D . P C 1
C75B C 0.4084(3) 0.8822(9) 0.6385(6) 0.0568(16) Uani 0.55 1 d DG . P C 1
C75 C 0.4270(2) 0.8869(7) 0.6786(6) 0.0568(16) Uani 0.55 1 d G . P C 1
H75 H 0.4359 0.9350 0.6841 0.068 Uiso 0.55 1 calc R . P C 1
C13B C 0.4325(2) 0.8211(9) 0.7104(4) 0.0568(16) Uani 0.55 1 d DG . P C 1
C7B C 0.4194(3) 0.7507(7) 0.7023(5) 0.0568(16) Uani 0.55 1 d G . P C 1
H7BA H 0.4232 0.7058 0.7241 0.068 Uiso 0.55 1 calc R . P C 1
C87B C 0.4008(4) 0.7460(9) 0.6622(6) 0.0568(16) Uani 0.55 1 d DG . P C 1
C5 C 0.4028(2) 0.9491(7) 0.5957(4) 0.055(3) Uani 1 1 d D . . . .
H5AA H 0.3892 0.9330 0.5700 0.066 Uiso 0.55 1 calc R . P C 1
H5AB H 0.3996 1.0021 0.6097 0.066 Uiso 0.55 1 calc R . P C 1
H5BC H 0.3891 0.9387 0.5690 0.066 Uiso 0.45 1 calc R . P C 2
H5BD H 0.4005 1.0012 0.6119 0.066 Uiso 0.45 1 calc R . P C 2
O6 O 0.4774(2) 0.8244(9) 0.6333(4) 0.112(4) Uani 1 1 d . . . . .
H6A H 0.4721 0.8630 0.6145 0.169 Uiso 1 1 d R . . . .
C9 C 0.4818(2) 1.0717(8) 0.5937(5) 0.096(3) Uani 1 1 d D . . . .
C2 C 0.1575(3) 1.0647(7) -0.0228(7) 0.048(2) Uani 0.6 1 d D . P F 1
H2A H 0.1731 1.0791 -0.0257 0.072 Uiso 0.6 1 calc GR . P F 1
H2B H 0.1535 1.0943 0.0052 0.072 Uiso 0.6 1 calc GR . P F 1
H2C H 0.1466 1.0793 -0.0536 0.072 Uiso 0.6 1 calc GR . P F 1
C19 C 0.0963(3) 0.6306(9) 0.0879(7) 0.066(2) Uani 0.75 1 d D . P E 1
H19A H 0.1033 0.6677 0.0675 0.098 Uiso 0.75 1 calc GR . P E 1
H19B H 0.0939 0.6589 0.1178 0.098 Uiso 0.75 1 calc GR . P E 1
H19C H 0.0814 0.6117 0.0688 0.098 Uiso 0.75 1 calc GR . P E 1
C123 C 0.4441(4) 0.830(2) 0.8072(7) 0.084(4) Uani 0.55 1 d D . P C 1
H12A H 0.4346 0.8780 0.8073 0.126 Uiso 0.55 1 calc GR . P C 1
H12B H 0.4574 0.8321 0.8353 0.126 Uiso 0.55 1 calc GR . P C 1
H12C H 0.4350 0.7812 0.8103 0.126 Uiso 0.55 1 calc GR . P C 1
C12 C 0.4602(4) 0.7584(12) 0.6283(7) 0.116(6) Uani 1 1 d . . . . .
H12V H 0.4570 0.7377 0.5942 0.174 Uiso 1 1 calc GR . . . .
H12W H 0.4459 0.7794 0.6362 0.174 Uiso 1 1 calc GR . . . .
H12X H 0.4662 0.7144 0.6514 0.174 Uiso 1 1 calc GR . . . .
C22 C 0.1165(3) 0.5230(11) 0.0545(6) 0.066(2) Uani 0.75 1 d D . P E 1
H22A H 0.1029 0.5324 0.0278 0.098 Uiso 0.75 1 calc GR . P E 1
H22B H 0.1193 0.4646 0.0585 0.098 Uiso 0.75 1 calc GR . P E 1
H22C H 0.1299 0.5493 0.0460 0.098 Uiso 0.75 1 calc GR . P E 1
C23 C 0.4527(3) 0.8257(12) 0.7579(6) 0.084(4) Uani 0.55 1 d D . P C 1
C6 C 0.4200(3) 0.5350(11) 0.6646(7) 0.0518(16) Uani 0.55 1 d D . P C 1
H6 H 0.4184 0.5305 0.6982 0.062 Uiso 0.55 1 calc R . P C 1
C1 C 0.1588(3) 0.9292(12) -0.0614(5) 0.048(2) Uani 0.6 1 d D . P F 1
H1A H 0.1439 0.9268 -0.0847 0.072 Uiso 0.6 1 calc GR . P F 1
H1B H 0.1645 0.8741 -0.0531 0.072 Uiso 0.6 1 calc GR . P F 1
H1C H 0.1698 0.9587 -0.0768 0.072 Uiso 0.6 1 calc GR . P F 1
C3 C 0.4682(4) 0.7498(13) 0.7608(9) 0.084(4) Uani 0.55 1 d D . P C 1
H3A H 0.4587 0.7010 0.7579 0.126 Uiso 0.55 1 calc GR . P C 1
H3B H 0.4793 0.7493 0.7927 0.126 Uiso 0.55 1 calc GR . P C 1
H3C H 0.4766 0.7512 0.7335 0.126 Uiso 0.55 1 calc GR . P C 1
C119 C 0.1321(2) 0.9566(12) -0.0030(7) 0.048(2) Uani 0.6 1 d D . P F 1
H11D H 0.1223 1.0044 -0.0120 0.072 Uiso 0.6 1 calc GR . P F 1
H11E H 0.1336 0.9450 0.0325 0.072 Uiso 0.6 1 calc GR . P F 1
H11F H 0.1252 0.9100 -0.0227 0.072 Uiso 0.6 1 calc GR . P F 1
C61 C 0.4525(3) 0.4270(12) 0.6812(6) 0.071(3) Uani 0.55 1 d D . P C 1
C109 C 0.1633(3) 0.5716(14) -0.0449(6) 0.079(3) Uani 0.7 1 d D . P G 1
H10C H 0.1552 0.6232 -0.0449 0.118 Uiso 0.7 1 calc GR . P G 1
H10D H 0.1613 0.5390 -0.0163 0.118 Uiso 0.7 1 calc GR . P G 1
H10E H 0.1571 0.5421 -0.0757 0.118 Uiso 0.7 1 calc GR . P G 1
C103 C 0.4842(4) 1.1282(12) 0.5508(6) 0.096(3) Uani 0.6 1 d D . P H 1
H10F H 0.5006 1.1386 0.5520 0.144 Uiso 0.6 1 calc GR . P H 1
H10G H 0.4764 1.1795 0.5539 0.144 Uiso 0.6 1 calc GR . P H 1
H10H H 0.4773 1.1025 0.5190 0.144 Uiso 0.6 1 calc GR . P H 1
C47 C 0.4358(3) 0.4840(12) 0.6473(5) 0.0518(16) Uani 0.55 1 d D . P C 1
C26 C 0.5281(5) 0.7417(17) 0.5528(13) 0.076(4) Uani 0.5 1 d D . P D 2
H26A H 0.5292 0.7695 0.5848 0.114 Uiso 0.5 1 calc GR . P D 2
H26B H 0.5219 0.7791 0.5256 0.114 Uiso 0.5 1 calc GR . P D 2
H26C H 0.5434 0.7233 0.5497 0.114 Uiso 0.5 1 calc GR . P D 2
C89 C 0.4851(4) 0.506(2) 0.6917(12) 0.071(3) Uani 0.45 1 d D . P C 2
H89A H 0.4874 0.5632 0.7014 0.107 Uiso 0.45 1 calc GR . P C 2
H89B H 0.4862 0.4997 0.6569 0.107 Uiso 0.45 1 calc GR . P C 2
H89C H 0.4969 0.4729 0.7130 0.107 Uiso 0.45 1 calc GR . P C 2
C14 C 0.5122(4) 0.6698(13) 0.5505(9) 0.076(4) Uani 0.5 1 d D . P D 2
C102 C 0.4683(4) 0.8055(17) 0.7639(10) 0.084(4) Uani 0.45 1 d D . P C 2
H10I H 0.4738 0.8110 0.7329 0.126 Uiso 0.45 1 calc GR . P C 2
H10J H 0.4633 0.7495 0.7674 0.126 Uiso 0.45 1 calc GR . P C 2
H10K H 0.4807 0.8194 0.7921 0.126 Uiso 0.45 1 calc GR . P C 2
C83 C 0.4776(3) 0.4432(17) 0.6812(9) 0.071(3) Uani 0.55 1 d D . P C 1
H83A H 0.4802 0.4367 0.6473 0.107 Uiso 0.55 1 calc GR . P C 1
H83B H 0.4872 0.4047 0.7035 0.107 Uiso 0.55 1 calc GR . P C 1
H83C H 0.4815 0.4986 0.6927 0.107 Uiso 0.55 1 calc GR . P C 1
C108 C 0.1928(4) 0.6407(12) -0.0856(5) 0.079(3) Uani 0.7 1 d D . P G 1
H10L H 0.1888 0.6971 -0.0799 0.118 Uiso 0.7 1 calc GR . P G 1
H10M H 0.1828 0.6209 -0.1163 0.118 Uiso 0.7 1 calc GR . P G 1
H10N H 0.2089 0.6377 -0.0886 0.118 Uiso 0.7 1 calc GR . P G 1
C73 C 0.4488(4) 0.3406(13) 0.6632(9) 0.071(3) Uani 0.55 1 d D . P C 1
H73A H 0.4328 0.3248 0.6623 0.107 Uiso 0.55 1 calc GR . P C 1
H73B H 0.4592 0.3047 0.6859 0.107 Uiso 0.55 1 calc GR . P C 1
H73C H 0.4520 0.3362 0.6297 0.107 Uiso 0.55 1 calc GR . P C 1
C125 C 0.5031(3) 1.0177(12) 0.6073(9) 0.096(3) Uani 0.6 1 d D . P H 1
H12D H 0.5078 1.0001 0.5769 0.144 Uiso 0.6 1 calc GR . P H 1
H12E H 0.4996 0.9702 0.6257 0.144 Uiso 0.6 1 calc GR . P H 1
H12F H 0.5157 1.0483 0.6282 0.144 Uiso 0.6 1 calc GR . P H 1
C127 C 0.4578(5) 0.495(2) 0.7496(9) 0.071(3) Uani 0.45 1 d D . P C 2
H12G H 0.4705 0.4714 0.7741 0.107 Uiso 0.45 1 calc GR . P C 2
H12H H 0.4432 0.4713 0.7533 0.107 Uiso 0.45 1 calc GR . P C 2
H12I H 0.4574 0.5540 0.7551 0.107 Uiso 0.45 1 calc GR . P C 2
C128 C 0.5171(4) 0.6571(18) 0.6060(10) 0.076(4) Uani 0.5 1 d D . P D 2
H12J H 0.5331 0.6393 0.6174 0.114 Uiso 0.5 1 calc GR . P D 2
H12K H 0.5067 0.6158 0.6143 0.114 Uiso 0.5 1 calc GR . P D 2
H12L H 0.5148 0.7082 0.6225 0.114 Uiso 0.5 1 calc GR . P D 2
C130 C 0.5094(4) 0.6580(12) 0.5793(10) 0.076(4) Uani 0.5 1 d D . P D 1
C131 C 0.5191(4) 0.5814(15) 0.5617(13) 0.076(4) Uani 0.5 1 d D . P D 1
H13A H 0.5066 0.5489 0.5423 0.114 Uiso 0.5 1 calc GR . P D 1
H13B H 0.5271 0.5501 0.5905 0.114 Uiso 0.5 1 calc GR . P D 1
H13C H 0.5301 0.5955 0.5408 0.114 Uiso 0.5 1 calc GR . P D 1
C129 C 0.5235(4) 0.6099(17) 0.5215(12) 0.076(4) Uani 0.5 1 d D . P D 2
H12M H 0.5251 0.6343 0.4899 0.114 Uiso 0.5 1 calc GR . P D 2
H12N H 0.5140 0.5611 0.5149 0.114 Uiso 0.5 1 calc GR . P D 2
H12O H 0.5388 0.5953 0.5409 0.114 Uiso 0.5 1 calc GR . P D 2
C126 C 0.4703(5) 1.1550(12) 0.5903(13) 0.096(3) Uani 0.4 1 d D . P H 2
H12P H 0.4820 1.1971 0.5902 0.144 Uiso 0.4 1 calc GR . P H 2
H12Q H 0.4631 1.1629 0.6190 0.144 Uiso 0.4 1 calc GR . P H 2
H12R H 0.4585 1.1584 0.5595 0.144 Uiso 0.4 1 calc GR . P H 2
C132 C 0.5239(4) 0.7326(16) 0.5779(13) 0.076(4) Uani 0.5 1 d D . P D 1
H13D H 0.5389 0.7254 0.6004 0.114 Uiso 0.5 1 calc GR . P D 1
H13E H 0.5161 0.7798 0.5883 0.114 Uiso 0.5 1 calc GR . P D 1
H13F H 0.5262 0.7410 0.5439 0.114 Uiso 0.5 1 calc GR . P D 1
C134 C 0.2001(4) 0.5049(10) -0.0480(7) 0.079(3) Uani 0.7 1 d D . P G 1
H13G H 0.2046 0.5031 -0.0803 0.118 Uiso 0.7 1 calc GR . P G 1
H13H H 0.1889 0.4620 -0.0465 0.118 Uiso 0.7 1 calc GR . P G 1
H13I H 0.2137 0.4968 -0.0214 0.118 Uiso 0.7 1 calc GR . P G 1
C135 C 0.1001(3) 0.5014(10) 0.1331(6) 0.066(2) Uani 0.75 1 d D . P E 1
H13J H 0.1026 0.5205 0.1676 0.098 Uiso 0.75 1 calc GR . P E 1
H13K H 0.1064 0.4466 0.1325 0.098 Uiso 0.75 1 calc GR . P E 1
H13L H 0.0836 0.5005 0.1186 0.098 Uiso 0.75 1 calc GR . P E 1
C136 C 0.4615(4) 0.4792(15) 0.6978(8) 0.071(3) Uani 0.45 1 d D . P C 2
C137 C 0.4494(4) 0.4366(17) 0.7341(7) 0.071(3) Uani 0.55 1 d D . P C 1
H13M H 0.4518 0.4933 0.7443 0.107 Uiso 0.55 1 calc GR . P C 1
H13N H 0.4605 0.4023 0.7562 0.107 Uiso 0.55 1 calc GR . P C 1
H13O H 0.4337 0.4203 0.7360 0.107 Uiso 0.55 1 calc GR . P C 1
C120 C 0.5053(4) 0.6522(18) 0.6318(10) 0.076(4) Uani 0.5 1 d D . P D 1
H12S H 0.5060 0.5952 0.6421 0.114 Uiso 0.5 1 calc GR . P D 1
H12T H 0.4901 0.6744 0.6327 0.114 Uiso 0.5 1 calc GR . P D 1
H12U H 0.5172 0.6831 0.6544 0.114 Uiso 0.5 1 calc GR . P D 1
C122 C 0.4846(3) 0.6770(10) 0.5412(7) 0.0448(12) Uani 0.5 1 d D . P D 1
C138 C 0.4670(4) 0.9037(13) 0.7562(9) 0.084(4) Uani 0.55 1 d D . P C 1
H13P H 0.4748 0.9005 0.7282 0.126 Uiso 0.55 1 calc GR . P C 1
H13Q H 0.4784 0.9092 0.7873 0.126 Uiso 0.55 1 calc GR . P C 1
H13R H 0.4567 0.9508 0.7518 0.126 Uiso 0.55 1 calc GR . P C 1
C142 C 0.2109(5) 0.580(3) -0.0638(15) 0.079(3) Uani 0.3 1 d D . P G 2
H14A H 0.2223 0.6200 -0.0488 0.118 Uiso 0.3 1 calc GR . P G 2
H14B H 0.2067 0.5882 -0.0999 0.118 Uiso 0.3 1 calc GR . P G 2
H14C H 0.2174 0.5251 -0.0570 0.118 Uiso 0.3 1 calc GR . P G 2
C141 C 0.1750(8) 0.656(2) -0.0715(13) 0.079(3) Uani 0.3 1 d D . P G 2
H14D H 0.1590 0.6379 -0.0823 0.118 Uiso 0.3 1 calc GR . P G 2
H14E H 0.1813 0.6688 -0.1007 0.118 Uiso 0.3 1 calc GR . P G 2
H14F H 0.1754 0.7043 -0.0506 0.118 Uiso 0.3 1 calc GR . P G 2
C139 C 0.1758(9) 0.509(2) -0.0386(16) 0.079(3) Uani 0.3 1 d D . P G 2
H13S H 0.1774 0.4733 -0.0663 0.118 Uiso 0.3 1 calc GR . P G 2
H13T H 0.1595 0.5213 -0.0407 0.118 Uiso 0.3 1 calc GR . P G 2
H13U H 0.1820 0.4813 -0.0070 0.118 Uiso 0.3 1 calc GR . P G 2
C145 C 0.1144(8) 0.456(2) 0.1097(19) 0.066(2) Uani 0.25 1 d D . P E 2
H14G H 0.1131 0.4519 0.1445 0.098 Uiso 0.25 1 calc GR . P E 2
H14H H 0.1282 0.4259 0.1052 0.098 Uiso 0.25 1 calc GR . P E 2
H14I H 0.1007 0.4319 0.0883 0.098 Uiso 0.25 1 calc GR . P E 2
C143 C 0.0958(7) 0.569(3) 0.1167(19) 0.066(2) Uani 0.25 1 d D . P E 2
H14J H 0.0889 0.6178 0.0996 0.098 Uiso 0.25 1 calc GR . P E 2
H14K H 0.1008 0.5797 0.1524 0.098 Uiso 0.25 1 calc GR . P E 2
H14L H 0.0845 0.5248 0.1115 0.098 Uiso 0.25 1 calc GR . P E 2
C147 C 0.4550(5) 0.9534(14) 0.7663(10) 0.084(4) Uani 0.45 1 d D . P C 2
H14M H 0.4695 0.9592 0.7907 0.126 Uiso 0.45 1 calc GR . P C 2
H14N H 0.4430 0.9858 0.7768 0.126 Uiso 0.45 1 calc GR . P C 2
H14O H 0.4570 0.9722 0.7337 0.126 Uiso 0.45 1 calc GR . P C 2
C146 C 0.4477(3) 0.8634(14) 0.7627(7) 0.084(4) Uani 0.45 1 d D . P C 2
C148 C 0.4345(4) 0.841(2) 0.8038(9) 0.084(4) Uani 0.45 1 d D . P C 2
H14P H 0.4332 0.7820 0.8057 0.126 Uiso 0.45 1 calc GR . P C 2
H14Q H 0.4191 0.8651 0.7959 0.126 Uiso 0.45 1 calc GR . P C 2
H14R H 0.4429 0.8620 0.8359 0.126 Uiso 0.45 1 calc GR . P C 2
C149 C 0.4888(6) 1.0434(18) 0.6478(7) 0.096(3) Uani 0.4 1 d D . P H 2
H14S H 0.4828 0.9887 0.6509 0.144 Uiso 0.4 1 calc GR . P H 2
H14T H 0.4825 1.0806 0.6693 0.144 Uiso 0.4 1 calc GR . P H 2
H14U H 0.5057 1.0428 0.6579 0.144 Uiso 0.4 1 calc GR . P H 2
C150 C 0.5037(4) 1.070(2) 0.5736(15) 0.096(3) Uani 0.4 1 d D . P H 2
H15A H 0.5002 1.0852 0.5384 0.144 Uiso 0.4 1 calc GR . P H 2
H15B H 0.5101 1.0149 0.5770 0.144 Uiso 0.4 1 calc GR . P H 2
H15C H 0.5149 1.1078 0.5924 0.144 Uiso 0.4 1 calc GR . P H 2
C152 C 0.4381(3) 0.4909(12) 0.5972(5) 0.0518(16) Uani 0.55 1 d D . P C 1
H152 H 0.4478 0.4554 0.5837 0.062 Uiso 0.55 1 calc R . P C 1
C154 C 0.1638(5) 1.0503(13) -0.0370(10) 0.048(2) Uani 0.4 1 d D . P F 2
H15D H 0.1573 1.0506 -0.0728 0.072 Uiso 0.4 1 calc GR . P F 2
H15E H 0.1807 1.0515 -0.0313 0.072 Uiso 0.4 1 calc GR . P F 2
H15F H 0.1583 1.0980 -0.0216 0.072 Uiso 0.4 1 calc GR . P F 2
C153 C 0.1537(4) 0.8976(12) -0.0474(9) 0.048(2) Uani 0.4 1 d D . P F 2
H15G H 0.1441 0.9107 -0.0800 0.072 Uiso 0.4 1 calc GR . P F 2
H15H H 0.1464 0.8538 -0.0321 0.072 Uiso 0.4 1 calc GR . P F 2
H15I H 0.1690 0.8801 -0.0514 0.072 Uiso 0.4 1 calc GR . P F 2
C155 C 0.1328(3) 0.9926(16) -0.0005(10) 0.048(2) Uani 0.4 1 d D . P F 2
H15J H 0.1336 1.0457 0.0157 0.072 Uiso 0.4 1 calc GR . P F 2
H15K H 0.1291 0.9510 0.0221 0.072 Uiso 0.4 1 calc GR . P F 2
H15L H 0.1207 0.9934 -0.0310 0.072 Uiso 0.4 1 calc GR . P F 2
C156 C 0.4771(5) 1.1207(15) 0.6378(8) 0.096(3) Uani 0.6 1 d D . P H 1
H15M H 0.4633 1.1539 0.6269 0.144 Uiso 0.6 1 calc R . P H 1
H15N H 0.4748 1.0836 0.6642 0.144 Uiso 0.6 1 calc R . P H 1
H15O H 0.4904 1.1558 0.6505 0.144 Uiso 0.6 1 calc R . P H 1
C157 C 0.4581(5) 0.3900(16) 0.6860(11) 0.071(3) Uani 0.45 1 d D . P C 2
H15P H 0.4694 0.3720 0.6670 0.107 Uiso 0.45 1 calc GR . P C 2
H15Q H 0.4425 0.3811 0.6663 0.107 Uiso 0.45 1 calc GR . P C 2
H15R H 0.4601 0.3591 0.7171 0.107 Uiso 0.45 1 calc GR . P C 2
C159 C 0.47993(18) 0.7563(12) 0.5025(7) 0.0448(12) Uani 0.5 1 d D . P D 2
H159 H 0.4903 0.7979 0.4974 0.054 Uiso 0.5 1 calc R . P D 2
C160 C 0.47130(17) 0.6251(14) 0.5267(8) 0.0448(12) Uani 0.5 1 d D . P D 2
H160 H 0.4771 0.5753 0.5415 0.054 Uiso 0.5 1 calc R . P D 2
C163 C 0.1208(9) 0.555(4) 0.0434(14) 0.066(2) Uani 0.25 1 d D . P E 2
H16A H 0.1369 0.5420 0.0432 0.098 Uiso 0.25 1 calc GR . P E 2
H16B H 0.1177 0.6116 0.0329 0.098 Uiso 0.25 1 calc GR . P E 2
H16C H 0.1106 0.5192 0.0204 0.098 Uiso 0.25 1 calc GR . P E 2
C164 C 0.11216(18) 0.5582(8) 0.1031(5) 0.066(2) Uani 0.75 1 d D . P E 1
C94A C 0.4419(2) 1.0045(8) 0.5914(4) 0.056(3) Uani 1 1 d . . . . .
H94A H 0.4409 1.0389 0.6186 0.067 Uiso 1 1 calc R . . . .
C1A C 0.3915(4) 0.6617(13) 0.6528(18) 0.0518(16) Uani 0.45 1 d D . P C 2
H1AA H 0.3868 0.6350 0.6814 0.062 Uiso 0.45 1 calc R . P C 2
H1AB H 0.3776 0.6685 0.6258 0.062 Uiso 0.45 1 calc R . P C 2
C1B C 0.3963(5) 0.8010(15) 0.6304(6) 0.0568(16) Uani 0.45 1 d D . P C 2
C75A C 0.4057(4) 0.8783(12) 0.6353(7) 0.0568(16) Uani 0.45 1 d DG . P C 2
C13 C 0.4215(3) 0.8994(8) 0.6783(7) 0.0568(16) Uani 0.45 1 d G . P C 2
H13V H 0.4280 0.9523 0.6817 0.068 Uiso 0.45 1 calc R . P C 2
C13A C 0.4278(3) 0.8432(11) 0.7164(5) 0.0568(16) Uani 0.45 1 d DG . P C 2
C7A C 0.4184(4) 0.7659(9) 0.7115(5) 0.0568(16) Uani 0.45 1 d G . P C 2
H7AA H 0.4227 0.7275 0.7376 0.068 Uiso 0.45 1 calc R . P C 2
C87A C 0.4026(5) 0.7447(10) 0.6685(7) 0.0568(16) Uani 0.45 1 d DG . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O24 C21 1.442(11) . ?
O24 C76 1.367(12) . ?
O21 H21 0.8400 . ?
O21 C96 1.357(9) . ?
O25 C85 1.403(12) . ?
O25 C87 1.381(10) . ?
O25 C1B 1.387(10) . ?
O15 C38 1.376(12) . ?
O15 C51 1.469(11) . ?
O17 C36 1.433(12) . ?
O17 C39 1.447(11) . ?
O13 H13 0.8400 . ?
O13 C84 1.351(13) . ?
O16 H16 0.8400 . ?
O16 C43 1.349(14) . ?
O20 H20 0.8400 . ?
O20 C41 1.373(13) . ?
C15 C43 1.440(14) . ?
C15 C54 1.369(14) . ?
C15 C62 1.560(14) . ?
C16 C34 1.490(14) . ?
C16 C40 1.425(13) . ?
C16 C66 1.351(16) . ?
C17 C44 1.383(14) . ?
C17 C54 1.438(14) . ?
C17 C72 1.553(13) . ?
C20 C25 1.421(14) . ?
C20 C36 1.384(14) . ?
C20 C62 1.518(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C33 1.505(14) . ?
C24 C65 1.323(16) . ?
C24 C74 1.345(16) . ?
C24 C85 1.539(14) . ?
C25 H25 0.9500 . ?
C25 C56 1.355(15) . ?
C27 H27 0.9500 . ?
C27 C52 1.467(14) . ?
C27 C56 1.366(14) . ?
C28 C39 1.506(15) . ?
C28 C42 1.368(14) . ?
C28 C64 1.376(16) . ?
C29 H29 0.9500 . ?
C29 C33 1.310(14) . ?
C29 C40 1.423(14) . ?
C30 C41 1.327(15) . ?
C30 C60 1.535(15) . ?
C30 C97B 1.392(16) . ?
C31 C51 1.524(16) . ?
C31 C71 1.345(16) . ?
C31 C101 1.385(18) . ?
C32 C77 1.563(15) . ?
C32 C104 1.310(15) . ?
C32 C115 1.410(16) . ?
C33 C59 1.426(14) . ?
C34 H34 1.0000 . ?
C34 C46 1.575(14) . ?
C34 C77 1.534(16) . ?
C35 H35 0.9500 . ?
C35 C42 1.433(14) . ?
C35 C45 1.338(15) . ?
C36 C52 1.353(15) . ?
C37 C86 1.501(14) . ?
C37 C88 1.356(15) . ?
C37 C92 1.409(14) . ?
C38 C67 1.368(16) . ?
C38 C80 1.413(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 0.9500 . ?
C41 C57 1.452(14) . ?
C42 H42 0.9500 . ?
C43 C49 1.353(15) . ?
C44 H44 0.9500 . ?
C44 C49 1.391(14) . ?
C45 C46 1.531(14) . ?
C45 C90 1.411(14) . ?
C46 H46 1.0000 . ?
C46 C86 1.554(15) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C52 1.476(14) . ?
C48 C78 1.509(13) . ?
C49 C69 1.565(12) . ?
C50 H50 0.9500 . ?
C50 C80 1.405(15) . ?
C50 C99 1.422(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C67 1.445(16) . ?
C55 C99 1.418(11) . ?
C56 C93 1.602(15) . ?
C57 C5 1.484(16) . ?
C57 C94A 1.371(15) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
C58 C70 1.545(15) . ?
C58 C81B 1.553(14) . ?
C58 C81A 1.561(12) . ?
C59 H59 0.9500 . ?
C59 C66 1.397(16) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C68 1.519(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C84 1.394(15) . ?
C63 C106 1.542(15) . ?
C63 C113 1.411(17) . ?
C64 H64 0.9500 . ?
C64 C90 1.407(15) . ?
C65 H65 0.9500 . ?
C65 C88 1.395(16) . ?
C66 H66 0.9500 . ?
C67 C106 1.502(15) . ?
C68 C76 1.376(15) . ?
C68 C114 1.382(9) . ?
C68 C159 1.377(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C80 1.496(16) . ?
C70 C76 1.420(15) . ?
C70 C100 1.379(9) . ?
C70 C160 1.380(9) . ?
C71 H71 0.9500 . ?
C71 C104 1.413(15) . ?
C72 C82 1.497(14) . ?
C72 C95 1.536(15) . ?
C72 C110 1.530(15) . ?
C74 H74 0.9500 . ?
C74 C92 1.367(15) . ?
C77 H77 1.0000 . ?
C77 C86 1.594(13) . ?
C78 C79 1.293(16) . ?
C78 C84 1.482(14) . ?
C79 H79 0.9500 . ?
C79 C91 1.424(17) . ?
C81B C96 1.415(9) . ?
C81B C152 1.416(9) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86 1.0000 . ?
C88 H88 0.9500 . ?
C90 H90 0.9500 . ?
C91 C105 1.524(18) . ?
C91 C113 1.449(17) . ?
C92 H92 0.9500 . ?
C93 C2 1.536(10) . ?
C93 C1 1.533(10) . ?
C93 C119 1.538(10) . ?
C93 C154 1.536(10) . ?
C93 C153 1.540(10) . ?
C93 C155 1.538(10) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C98A 1.3900 . ?
C96 C81A 1.3900 . ?
C96 C98B 1.418(10) . ?
C98A C151 1.3900 . ?
C98A C1A 1.503(17) . ?
C151 H151 0.9500 . ?
C151 C53 1.3900 . ?
C53 C11 1.3900 . ?
C53 C136 1.62(3) . ?
C11 H11 0.9500 . ?
C11 C81A 1.3900 . ?
C97B H97B 0.9500 . ?
C97B C81 1.382(17) . ?
C98B C7 1.504(17) . ?
C98B C6 1.418(10) . ?
C99 C116 1.525(10) . ?
C99 C164 1.527(9) . ?
C100 H100 0.9500 . ?
C100 C122 1.381(9) . ?
C101 H101 0.9500 . ?
C101 C115 1.428(16) . ?
C104 H104 0.9500 . ?
C105 C109 1.546(12) . ?
C105 C108 1.543(12) . ?
C105 C134 1.541(12) . ?
C105 C142 1.540(13) . ?
C105 C141 1.538(13) . ?
C105 C139 1.542(13) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C87B 1.545(14) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C81 C9 1.600(16) . ?
C81 C94A 1.382(18) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C114 C122 1.378(9) . ?
C115 H115 0.9500 . ?
C116 C145 1.522(10) . ?
C116 C143 1.518(10) . ?
C116 C163 1.524(10) . ?
C117 C14 1.51(3) . ?
C117 C159 1.375(9) . ?
C117 C160 1.380(9) . ?
C87 C75B 1.3900 . ?
C87 C87B 1.3900 . ?
C75B C75 1.3900 . ?
C75B C5 1.596(13) . ?
C75 H75 0.9500 . ?
C75 C13B 1.3900 . ?
C13B C7B 1.3900 . ?
C13B C23 1.578(14) . ?
C7B H7BA 0.9500 . ?
C7B C87B 1.3900 . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C75A 1.582(14) . ?
O6 H6A 0.8401 . ?
O6 C12 1.48(2) . ?
C9 C103 1.535(9) . ?
C9 C125 1.531(10) . ?
C9 C126 1.528(10) . ?
C9 C149 1.530(10) . ?
C9 C150 1.516(10) . ?
C9 C156 1.528(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C164 1.525(9) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C123 C23 1.545(10) . ?
C12 H12V 0.9800 . ?
C12 H12W 0.9800 . ?
C12 H12X 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C164 1.525(9) . ?
C23 C3 1.547(10) . ?
C23 C138 1.546(10) . ?
C6 H6 0.9500 . ?
C6 C47 1.417(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C119 H11D 0.9800 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C61 C47 1.531(16) . ?
C61 C83 1.512(14) . ?
C61 C73 1.510(14) . ?
C61 C137 1.512(14) . ?
C109 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C47 C152 1.417(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C14 1.507(14) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 C136 1.510(14) . ?
C14 C128 1.508(14) . ?
C14 C129 1.510(14) . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 C146 1.546(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C108 H10L 0.9800 . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C125 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
C127 H12G 0.9800 . ?
C127 H12H 0.9800 . ?
C127 H12I 0.9800 . ?
C127 C136 1.509(14) . ?
C128 H12J 0.9800 . ?
C128 H12K 0.9800 . ?
C128 H12L 0.9800 . ?
C130 C131 1.511(14) . ?
C130 C132 1.508(14) . ?
C130 C120 1.514(14) . ?
C130 C122 1.65(3) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C129 H12M 0.9800 . ?
C129 H12N 0.9800 . ?
C129 H12O 0.9800 . ?
C126 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C126 H12R 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C135 C164 1.522(9) . ?
C136 C157 1.511(14) . ?
C137 H13M 0.9800 . ?
C137 H13N 0.9800 . ?
C137 H13O 0.9800 . ?
C120 H12S 0.9800 . ?
C120 H12T 0.9800 . ?
C120 H12U 0.9800 . ?
C138 H13P 0.9800 . ?
C138 H13Q 0.9800 . ?
C138 H13R 0.9800 . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C139 H13S 0.9800 . ?
C139 H13T 0.9800 . ?
C139 H13U 0.9800 . ?
C145 H14G 0.9800 . ?
C145 H14H 0.9800 . ?
C145 H14I 0.9800 . ?
C143 H14J 0.9800 . ?
C143 H14K 0.9800 . ?
C143 H14L 0.9800 . ?
C147 H14M 0.9800 . ?
C147 H14N 0.9800 . ?
C147 H14O 0.9800 . ?
C147 C146 1.544(9) . ?
C146 C148 1.545(9) . ?
C146 C13A 1.577(15) . ?
C148 H14P 0.9800 . ?
C148 H14Q 0.9800 . ?
C148 H14R 0.9800 . ?
C149 H14S 0.9800 . ?
C149 H14T 0.9800 . ?
C149 H14U 0.9800 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C152 H152 0.9500 . ?
C154 H15D 0.9800 . ?
C154 H15E 0.9800 . ?
C154 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C155 H15J 0.9800 . ?
C155 H15K 0.9800 . ?
C155 H15L 0.9800 . ?
C156 H15M 0.9800 . ?
C156 H15N 0.9800 . ?
C156 H15O 0.9800 . ?
C157 H15P 0.9800 . ?
C157 H15Q 0.9800 . ?
C157 H15R 0.9800 . ?
C159 H159 0.9500 . ?
C160 H160 0.9500 . ?
C163 H16A 0.9800 . ?
C163 H16B 0.9800 . ?
C163 H16C 0.9800 . ?
C94A H94A 0.9500 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C87A 1.542(15) . ?
C1B C75A 1.3900 . ?
C1B C87A 1.3900 . ?
C75A C13 1.3900 . ?
C13 H13V 0.9500 . ?
C13 C13A 1.3900 . ?
C13A C7A 1.3900 . ?
C7A H7AA 0.9500 . ?
C7A C87A 1.3900 . ?

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
C76 O24 C21 113.5(7) . . ?
C96 O21 H21 109.5 . . ?
C87 O25 C85 113.0(14) . . ?
C1B O25 C85 117.8(17) . . ?
C38 O15 C51 112.9(7) . . ?
C36 O17 C39 110.6(7) . . ?
C84 O13 H13 109.5 . . ?
C43 O16 H16 107.7 . . ?
C41 O20 H20 109.5 . . ?
C43 C15 C62 119.5(9) . . ?
C54 C15 C43 118.8(9) . . ?
C54 C15 C62 121.0(8) . . ?
C40 C16 C34 121.8(10) . . ?
C66 C16 C34 121.7(9) . . ?
C66 C16 C40 116.5(9) . . ?
C44 C17 C54 115.2(8) . . ?
C44 C17 C72 125.9(9) . . ?
C54 C17 C72 118.7(9) . . ?
C25 C20 C62 119.4(9) . . ?
C36 C20 C25 115.0(9) . . ?
C36 C20 C62 125.6(9) . . ?
O24 C21 H21A 110.3 . . ?
O24 C21 H21B 110.3 . . ?
O24 C21 C33 107.2(8) . . ?
H21A C21 H21B 108.5 . . ?
C33 C21 H21A 110.3 . . ?
C33 C21 H21B 110.3 . . ?
C65 C24 C74 119.6(10) . . ?
C65 C24 C85 121.7(10) . . ?
C74 C24 C85 118.7(9) . . ?
C20 C25 H25 119.3 . . ?
C56 C25 C20 121.5(10) . . ?
C56 C25 H25 119.3 . . ?
C52 C27 H27 121.0 . . ?
C56 C27 H27 121.0 . . ?
C56 C27 C52 118.0(10) . . ?
C42 C28 C39 122.5(10) . . ?
C42 C28 C64 119.4(9) . . ?
C64 C28 C39 118.0(9) . . ?
C33 C29 H29 118.6 . . ?
C33 C29 C40 122.9(8) . . ?
C40 C29 H29 118.6 . . ?
C41 C30 C60 122.8(9) . . ?
C41 C30 C97B 120.2(10) . . ?
C97B C30 C60 116.9(10) . . ?
C71 C31 C51 118.5(11) . . ?
C71 C31 C101 122.1(10) . . ?
C101 C31 C51 119.3(10) . . ?
C104 C32 C77 125.2(10) . . ?
C104 C32 C115 120.3(10) . . ?
C115 C32 C77 114.4(9) . . ?
C29 C33 C21 122.8(9) . . ?
C29 C33 C59 118.5(9) . . ?
C59 C33 C21 118.7(9) . . ?
C16 C34 H34 111.4 . . ?
C16 C34 C46 112.7(8) . . ?
C16 C34 C77 120.1(9) . . ?
C46 C34 H34 111.4 . . ?
C77 C34 H34 111.4 . . ?
C77 C34 C46 87.5(7) . . ?
C42 C35 H35 119.4 . . ?
C45 C35 H35 119.4 . . ?
C45 C35 C42 121.2(9) . . ?
C20 C36 O17 117.4(9) . . ?
C52 C36 O17 116.2(9) . . ?
C52 C36 C20 125.8(9) . . ?
C88 C37 C86 121.1(9) . . ?
C88 C37 C92 115.8(9) . . ?
C92 C37 C86 122.7(9) . . ?
O15 C38 C80 120.7(10) . . ?
C67 C38 O15 117.8(10) . . ?
C67 C38 C80 121.4(10) . . ?
O17 C39 C28 108.3(8) . . ?
O17 C39 H39A 110.0 . . ?
O17 C39 H39B 110.0 . . ?
C28 C39 H39A 110.0 . . ?
C28 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C16 C40 H40 120.4 . . ?
C29 C40 C16 119.2(9) . . ?
C29 C40 H40 120.4 . . ?
O20 C41 C57 113.3(9) . . ?
C30 C41 O20 124.8(9) . . ?
C30 C41 C57 121.9(10) . . ?
C28 C42 C35 120.3(9) . . ?
C28 C42 H42 119.8 . . ?
C35 C42 H42 119.8 . . ?
O16 C43 C15 116.2(9) . . ?
O16 C43 C49 123.5(9) . . ?
C49 C43 C15 119.4(10) . . ?
C17 C44 H44 118.2 . . ?
C17 C44 C49 123.7(9) . . ?
C49 C44 H44 118.2 . . ?
C35 C45 C46 117.5(8) . . ?
C35 C45 C90 117.9(9) . . ?
C90 C45 C46 124.6(9) . . ?
C34 C46 H46 111.0 . . ?
C45 C46 C34 114.0(8) . . ?
C45 C46 H46 111.0 . . ?
C45 C46 C86 118.5(8) . . ?
C86 C46 C34 89.8(7) . . ?
C86 C46 H46 111.0 . . ?
H48A C48 H48B 108.1 . . ?
C52 C48 H48A 109.5 . . ?
C52 C48 H48B 109.5 . . ?
C52 C48 C78 110.8(8) . . ?
C78 C48 H48A 109.5 . . ?
C78 C48 H48B 109.5 . . ?
C43 C49 C44 120.0(8) . . ?
C43 C49 C69 123.8(9) . . ?
C44 C49 C69 115.9(8) . . ?
C80 C50 H50 119.2 . . ?
C80 C50 C99 121.7(10) . . ?
C99 C50 H50 119.2 . . ?
O15 C51 C31 109.6(8) . . ?
O15 C51 H51A 109.7 . . ?
O15 C51 H51B 109.7 . . ?
C31 C51 H51A 109.7 . . ?
C31 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C27 C52 C48 117.4(9) . . ?
C36 C52 C27 116.7(9) . . ?
C36 C52 C48 125.7(9) . . ?
C15 C54 C17 122.3(8) . . ?
C15 C54 H54 118.8 . . ?
C17 C54 H54 118.8 . . ?
C67 C55 H55 119.9 . . ?
C99 C55 H55 119.9 . . ?
C99 C55 C67 120.2(10) . . ?
C25 C56 C27 122.6(10) . . ?
C25 C56 C93 119.9(9) . . ?
C27 C56 C93 117.5(9) . . ?
C41 C57 C5 121.1(10) . . ?
C94A C57 C41 114.8(10) . . ?
C94A C57 C5 124.0(10) . . ?
H58A C58 H58B 107.8 . . ?
H58C C58 H58D 109.0 . . ?
C70 C58 H58A 109.0 . . ?
C70 C58 H58B 109.0 . . ?
C70 C58 H58C 111.0 . . ?
C70 C58 H58D 111.0 . . ?
C70 C58 C81B 113.1(11) . . ?
C70 C58 C81A 103.9(9) . . ?
C81B C58 H58A 109.0 . . ?
C81B C58 H58B 109.0 . . ?
C81A C58 H58C 111.0 . . ?
C81A C58 H58D 111.0 . . ?
C33 C59 H59 120.6 . . ?
C66 C59 C33 118.8(9) . . ?
C66 C59 H59 120.6 . . ?
C30 C60 H60A 108.9 . . ?
C30 C60 H60B 108.9 . . ?
H60A C60 H60B 107.8 . . ?
C68 C60 C30 113.2(8) . . ?
C68 C60 H60A 108.9 . . ?
C68 C60 H60B 108.9 . . ?
C15 C62 H62A 109.8 . . ?
C15 C62 H62B 109.8 . . ?
C20 C62 C15 109.4(8) . . ?
C20 C62 H62A 109.8 . . ?
C20 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
C84 C63 C106 120.3(9) . . ?
C84 C63 C113 119.8(10) . . ?
C113 C63 C106 119.2(9) . . ?
C28 C64 H64 120.2 . . ?
C28 C64 C90 119.6(10) . . ?
C90 C64 H64 120.2 . . ?
C24 C65 H65 119.5 . . ?
C24 C65 C88 120.9(10) . . ?
C88 C65 H65 119.5 . . ?
C16 C66 C59 123.7(9) . . ?
C16 C66 H66 118.1 . . ?
C59 C66 H66 118.1 . . ?
C38 C67 C55 119.8(10) . . ?
C38 C67 C106 123.9(9) . . ?
C55 C67 C106 116.1(10) . . ?
C76 C68 C60 120.1(8) . . ?
C76 C68 C114 114.5(12) . . ?
C76 C68 C159 125.0(12) . . ?
C114 C68 C60 123.3(12) . . ?
C159 C68 C60 114.8(11) . . ?
C49 C69 H69A 109.8 . . ?
C49 C69 H69B 109.8 . . ?
H69A C69 H69B 108.3 . . ?
C80 C69 C49 109.2(8) . . ?
C80 C69 H69A 109.8 . . ?
C80 C69 H69B 109.8 . . ?
C76 C70 C58 120.0(8) . . ?
C100 C70 C58 114.9(11) . . ?
C100 C70 C76 124.6(11) . . ?
C160 C70 C58 128.5(12) . . ?
C160 C70 C76 111.5(12) . . ?
C31 C71 H71 120.2 . . ?
C31 C71 C104 119.6(10) . . ?
C104 C71 H71 120.2 . . ?
C82 C72 C17 111.7(9) . . ?
C82 C72 C95 107.6(8) . . ?
C82 C72 C110 114.3(8) . . ?
C95 C72 C17 105.3(8) . . ?
C110 C72 C17 108.7(8) . . ?
C110 C72 C95 108.8(9) . . ?
C24 C74 H74 119.6 . . ?
C24 C74 C92 120.9(9) . . ?
C92 C74 H74 119.6 . . ?
O24 C76 C68 119.7(9) . . ?
O24 C76 C70 120.5(9) . . ?
C68 C76 C70 119.8(9) . . ?
C32 C77 H77 111.7 . . ?
C32 C77 C86 114.6(8) . . ?
C34 C77 C32 115.7(8) . . ?
C34 C77 H77 111.7 . . ?
C34 C77 C86 89.8(8) . . ?
C86 C77 H77 111.7 . . ?
C79 C78 C48 123.2(9) . . ?
C79 C78 C84 119.1(9) . . ?
C84 C78 C48 117.6(9) . . ?
C78 C79 H79 117.5 . . ?
C78 C79 C91 125.1(11) . . ?
C91 C79 H79 117.5 . . ?
C38 C80 C69 119.5(9) . . ?
C50 C80 C38 119.0(10) . . ?
C50 C80 C69 121.5(10) . . ?
C96 C81B C58 118.3(8) . . ?
C96 C81B C152 125.5(10) . . ?
C152 C81B C58 116.1(9) . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O13 C84 C63 117.4(8) . . ?
O13 C84 C78 123.6(9) . . ?
C63 C84 C78 118.9(10) . . ?
O25 C85 C24 109.4(8) . . ?
O25 C85 H85A 109.8 . . ?
O25 C85 H85B 109.8 . . ?
C24 C85 H85A 109.8 . . ?
C24 C85 H85B 109.8 . . ?
H85A C85 H85B 108.2 . . ?
C37 C86 C46 120.3(8) . . ?
C37 C86 C77 114.1(8) . . ?
C37 C86 H86 111.3 . . ?
C46 C86 C77 86.2(7) . . ?
C46 C86 H86 111.3 . . ?
C77 C86 H86 111.3 . . ?
C37 C88 C65 121.3(9) . . ?
C37 C88 H88 119.3 . . ?
C65 C88 H88 119.3 . . ?
C45 C90 H90 119.4 . . ?
C64 C90 C45 121.2(10) . . ?
C64 C90 H90 119.4 . . ?
C79 C91 C105 123.4(10) . . ?
C79 C91 C113 115.9(11) . . ?
C113 C91 C105 120.7(10) . . ?
C37 C92 H92 119.5 . . ?
C74 C92 C37 121.0(9) . . ?
C74 C92 H92 119.5 . . ?
C2 C93 C56 107.4(9) . . ?
C2 C93 C119 106.7(12) . . ?
C1 C93 C56 114.9(9) . . ?
C1 C93 C2 108.0(12) . . ?
C1 C93 C119 110.3(12) . . ?
C119 C93 C56 109.1(9) . . ?
C154 C93 C56 107.8(12) . . ?
C154 C93 C153 114.9(17) . . ?
C154 C93 C155 106.6(16) . . ?
C153 C93 C56 106.3(11) . . ?
C155 C93 C56 111.7(12) . . ?
C155 C93 C153 109.6(12) . . ?
C72 C95 H95A 109.5 . . ?
C72 C95 H95B 109.5 . . ?
C72 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O21 C96 C81B 118.5(7) . . ?
O21 C96 C98A 120.6(6) . . ?
O21 C96 C81A 118.5(6) . . ?
O21 C96 C98B 124.2(9) . . ?
C81B C96 C98B 115.2(10) . . ?
C98A C96 C81A 120.0 . . ?
C96 C98A C151 120.0 . . ?
C96 C98A C1A 122(2) . . ?
C151 C98A C1A 118(2) . . ?
C98A C151 H151 120.0 . . ?
C53 C151 C98A 120.0 . . ?
C53 C151 H151 120.0 . . ?
C151 C53 C11 120.0 . . ?
C151 C53 C136 119.3(11) . . ?
C11 C53 C136 120.7(11) . . ?
C53 C11 H11 120.0 . . ?
C81A C11 C53 120.0 . . ?
C81A C11 H11 120.0 . . ?
C96 C81A C58 119.3(7) . . ?
C11 C81A C58 120.7(7) . . ?
C11 C81A C96 120.0 . . ?
C30 C97B H97B 119.4 . . ?
C81 C97B C30 121.2(12) . . ?
C81 C97B H97B 119.4 . . ?
C96 C98B C7 117.1(19) . . ?
C6 C98B C96 120.4(14) . . ?
C6 C98B C7 119.4(19) . . ?
C50 C99 C116 131.9(15) . . ?
C50 C99 C164 115.7(8) . . ?
C55 C99 C50 117.8(9) . . ?
C55 C99 C116 110.3(15) . . ?
C55 C99 C164 126.4(9) . . ?
C70 C100 H100 122.9 . . ?
C70 C100 C122 114.1(16) . . ?
C122 C100 H100 122.9 . . ?
C31 C101 H101 121.5 . . ?
C31 C101 C115 117.1(11) . . ?
C115 C101 H101 121.5 . . ?
C32 C104 C71 121.2(11) . . ?
C32 C104 H104 119.4 . . ?
C71 C104 H104 119.4 . . ?
C91 C105 C109 107.2(10) . . ?
C91 C105 C108 115.7(10) . . ?
C91 C105 C134 111.2(11) . . ?
C91 C105 C142 103.0(17) . . ?
C91 C105 C141 106.3(18) . . ?
C91 C105 C139 111.7(17) . . ?
C108 C105 C109 110.3(12) . . ?
C134 C105 C109 105.8(14) . . ?
C134 C105 C108 106.3(13) . . ?
C142 C105 C139 115(3) . . ?
C141 C105 C142 105(3) . . ?
C141 C105 C139 114(3) . . ?
C63 C106 H10A 109.0 . . ?
C63 C106 H10B 109.0 . . ?
C67 C106 C63 112.9(9) . . ?
C67 C106 H10A 109.0 . . ?
C67 C106 H10B 109.0 . . ?
H10A C106 H10B 107.8 . . ?
C98B C7 H7A 106.3 . . ?
C98B C7 H7B 106.3 . . ?
C98B C7 C87B 124.1(19) . . ?
H7A C7 H7B 106.4 . . ?
C87B C7 H7A 106.3 . . ?
C87B C7 H7B 106.3 . . ?
C72 C110 H11A 109.5 . . ?
C72 C110 H11B 109.5 . . ?
C72 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C97B C81 C9 121.5(12) . . ?
C94A C81 C97B 117.0(10) . . ?
C94A C81 C9 121.5(10) . . ?
C63 C113 C91 120.4(10) . . ?
C63 C113 H113 119.8 . . ?
C91 C113 H113 119.8 . . ?
C68 C114 H114 117.4 . . ?
C122 C114 C68 125.2(17) . . ?
C122 C114 H114 117.4 . . ?
C32 C115 C101 119.6(10) . . ?
C32 C115 H115 120.2 . . ?
C101 C115 H115 120.2 . . ?
C145 C116 C99 109(3) . . ?
C145 C116 C163 113(4) . . ?
C143 C116 C99 98(2) . . ?
C143 C116 C145 93(4) . . ?
C143 C116 C163 129(4) . . ?
C163 C116 C99 112(3) . . ?
C159 C117 C14 122.8(15) . . ?
C159 C117 C160 117.3(18) . . ?
C160 C117 C14 119.5(15) . . ?
O25 C87 C75B 127.0(12) . . ?
O25 C87 C87B 112.2(13) . . ?
C75B C87 C87B 120.0 . . ?
C87 C75B C75 120.0 . . ?
C87 C75B C5 115.9(12) . . ?
C75 C75B C5 123.6(12) . . ?
C75B C75 H75 120.0 . . ?
C75B C75 C13B 120.0 . . ?
C13B C75 H75 120.0 . . ?
C75 C13B C7B 120.0 . . ?
C75 C13B C23 121.5(13) . . ?
C7B C13B C23 118.4(13) . . ?
C13B C7B H7BA 120.0 . . ?
C13B C7B C87B 120.0 . . ?
C87B C7B H7BA 120.0 . . ?
C87 C87B C7 130.5(19) . . ?
C7B C87B C7 107.8(19) . . ?
C7B C87B C87 120.0 . . ?
C57 C5 C75B 105.4(11) . . ?
C57 C5 H5AA 110.7 . . ?
C57 C5 H5AB 110.7 . . ?
C57 C5 H5BC 109.8 . . ?
C57 C5 H5BD 109.8 . . ?
C57 C5 C75A 109.2(14) . . ?
C75B C5 H5AA 110.7 . . ?
C75B C5 H5AB 110.7 . . ?
H5AA C5 H5AB 108.8 . . ?
H5BC C5 H5BD 108.3 . . ?
C75A C5 H5BC 109.8 . . ?
C75A C5 H5BD 109.8 . . ?
C12 O6 H6A 109.6 . . ?
C103 C9 C81 106.7(12) . . ?
C125 C9 C81 103.8(12) . . ?
C125 C9 C103 109.5(11) . . ?
C126 C9 C81 105.3(15) . . ?
C126 C9 C149 111.2(13) . . ?
C149 C9 C81 101.5(15) . . ?
C150 C9 C81 119.0(15) . . ?
C150 C9 C126 113.7(14) . . ?
C150 C9 C149 106(2) . . ?
C156 C9 C81 113.0(12) . . ?
C156 C9 C103 110.5(12) . . ?
C156 C9 C125 113.1(17) . . ?
C93 C2 H2A 109.5 . . ?
C93 C2 H2B 109.5 . . ?
C93 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C164 C19 H19A 109.5 . . ?
C164 C19 H19B 109.5 . . ?
C164 C19 H19C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C23 C123 H12A 109.5 . . ?
C23 C123 H12B 109.5 . . ?
C23 C123 H12C 109.5 . . ?
O6 C12 H12V 109.5 . . ?
O6 C12 H12W 109.5 . . ?
O6 C12 H12X 109.5 . . ?
H12V C12 H12W 109.5 . . ?
H12V C12 H12X 109.5 . . ?
H12W C12 H12X 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C164 C22 H22A 109.5 . . ?
C164 C22 H22B 109.5 . . ?
C164 C22 H22C 109.5 . . ?
C123 C23 C13B 113.2(14) . . ?
C123 C23 C3 107.0(19) . . ?
C123 C23 C138 106.0(17) . . ?
C3 C23 C13B 110.2(14) . . ?
C138 C23 C13B 109.8(14) . . ?
C138 C23 C3 110.6(13) . . ?
C98B C6 H6 119.1 . . ?
C47 C6 C98B 121.7(15) . . ?
C47 C6 H6 119.1 . . ?
C93 C1 H1A 109.5 . . ?
C93 C1 H1B 109.5 . . ?
C93 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C23 C3 H3A 109.5 . . ?
C23 C3 H3B 109.5 . . ?
C23 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C93 C119 H11D 109.5 . . ?
C93 C119 H11E 109.5 . . ?
C93 C119 H11F 109.5 . . ?
H11D C119 H11E 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C83 C61 C47 113.8(15) . . ?
C83 C61 C137 107.5(17) . . ?
C73 C61 C47 110.5(15) . . ?
C73 C61 C83 104.0(17) . . ?
C73 C61 C137 111.9(18) . . ?
C137 C61 C47 109.0(14) . . ?
C105 C109 H10C 109.5 . . ?
C105 C109 H10D 109.5 . . ?
C105 C109 H10E 109.5 . . ?
H10C C109 H10D 109.5 . . ?
H10C C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
C9 C103 H10F 109.5 . . ?
C9 C103 H10G 109.5 . . ?
C9 C103 H10H 109.5 . . ?
H10F C103 H10G 109.5 . . ?
H10F C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C6 C47 C61 123.5(13) . . ?
C152 C47 C6 119.0(14) . . ?
C152 C47 C61 117.2(12) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C26 H26A 109.5 . . ?
C14 C26 H26B 109.5 . . ?
C14 C26 H26C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C136 C89 H89A 109.5 . . ?
C136 C89 H89B 109.5 . . ?
C136 C89 H89C 109.5 . . ?
C117 C14 C26 115.8(19) . . ?
C117 C14 C128 117.8(19) . . ?
C117 C14 C129 109.9(17) . . ?
C26 C14 C128 95(2) . . ?
C26 C14 C129 101(2) . . ?
C128 C14 C129 116(2) . . ?
H10I C102 H10J 109.5 . . ?
H10I C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
C146 C102 H10I 109.5 . . ?
C146 C102 H10J 109.5 . . ?
C146 C102 H10K 109.5 . . ?
C61 C83 H83A 109.5 . . ?
C61 C83 H83B 109.5 . . ?
C61 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C105 C108 H10L 109.5 . . ?
C105 C108 H10M 109.5 . . ?
C105 C108 H10N 109.5 . . ?
H10L C108 H10M 109.5 . . ?
H10L C108 H10N 109.5 . . ?
H10M C108 H10N 109.5 . . ?
C61 C73 H73A 109.5 . . ?
C61 C73 H73B 109.5 . . ?
C61 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C9 C125 H12D 109.5 . . ?
C9 C125 H12E 109.5 . . ?
C9 C125 H12F 109.5 . . ?
H12D C125 H12E 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
H12G C127 H12H 109.5 . . ?
H12G C127 H12I 109.5 . . ?
H12H C127 H12I 109.5 . . ?
C136 C127 H12G 109.5 . . ?
C136 C127 H12H 109.5 . . ?
C136 C127 H12I 109.5 . . ?
C14 C128 H12J 109.5 . . ?
C14 C128 H12K 109.5 . . ?
C14 C128 H12L 109.5 . . ?
H12J C128 H12K 109.5 . . ?
H12J C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
C131 C130 C120 114(2) . . ?
C131 C130 C122 107.9(18) . . ?
C132 C130 C131 115(2) . . ?
C132 C130 C120 106(2) . . ?
C132 C130 C122 105.5(18) . . ?
C120 C130 C122 108.5(17) . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C14 C129 H12M 109.5 . . ?
C14 C129 H12N 109.5 . . ?
C14 C129 H12O 109.5 . . ?
H12M C129 H12N 109.5 . . ?
H12M C129 H12O 109.5 . . ?
H12N C129 H12O 109.5 . . ?
C9 C126 H12P 109.5 . . ?
C9 C126 H12Q 109.5 . . ?
C9 C126 H12R 109.5 . . ?
H12P C126 H12Q 109.5 . . ?
H12P C126 H12R 109.5 . . ?
H12Q C126 H12R 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C105 C134 H13G 109.5 . . ?
C105 C134 H13H 109.5 . . ?
C105 C134 H13I 109.5 . . ?
H13G C134 H13H 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
H13J C135 H13K 109.5 . . ?
H13J C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
C164 C135 H13J 109.5 . . ?
C164 C135 H13K 109.5 . . ?
C164 C135 H13L 109.5 . . ?
C89 C136 C53 106.7(17) . . ?
C89 C136 C157 110(2) . . ?
C127 C136 C53 111.8(17) . . ?
C127 C136 C89 112(2) . . ?
C127 C136 C157 110(2) . . ?
C157 C136 C53 106.3(18) . . ?
C61 C137 H13M 109.5 . . ?
C61 C137 H13N 109.5 . . ?
C61 C137 H13O 109.5 . . ?
H13M C137 H13N 109.5 . . ?
H13M C137 H13O 109.5 . . ?
H13N C137 H13O 109.5 . . ?
C130 C120 H12S 109.5 . . ?
C130 C120 H12T 109.5 . . ?
C130 C120 H12U 109.5 . . ?
H12S C120 H12T 109.5 . . ?
H12S C120 H12U 109.5 . . ?
H12T C120 H12U 109.5 . . ?
C100 C122 C130 112.4(13) . . ?
C114 C122 C100 121.1(18) . . ?
C114 C122 C130 126.4(14) . . ?
C23 C138 H13P 109.5 . . ?
C23 C138 H13Q 109.5 . . ?
C23 C138 H13R 109.5 . . ?
H13P C138 H13Q 109.5 . . ?
H13P C138 H13R 109.5 . . ?
H13Q C138 H13R 109.5 . . ?
C105 C142 H14A 109.5 . . ?
C105 C142 H14B 109.5 . . ?
C105 C142 H14C 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C105 C141 H14D 109.5 . . ?
C105 C141 H14E 109.5 . . ?
C105 C141 H14F 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C105 C139 H13S 109.5 . . ?
C105 C139 H13T 109.5 . . ?
C105 C139 H13U 109.5 . . ?
H13S C139 H13T 109.5 . . ?
H13S C139 H13U 109.5 . . ?
H13T C139 H13U 109.5 . . ?
C116 C145 H14G 109.5 . . ?
C116 C145 H14H 109.5 . . ?
C116 C145 H14I 109.5 . . ?
H14G C145 H14H 109.5 . . ?
H14G C145 H14I 109.5 . . ?
H14H C145 H14I 109.5 . . ?
C116 C143 H14J 109.5 . . ?
C116 C143 H14K 109.5 . . ?
C116 C143 H14L 109.5 . . ?
H14J C143 H14K 109.5 . . ?
H14J C143 H14L 109.5 . . ?
H14K C143 H14L 109.5 . . ?
H14M C147 H14N 109.5 . . ?
H14M C147 H14O 109.5 . . ?
H14N C147 H14O 109.5 . . ?
C146 C147 H14M 109.5 . . ?
C146 C147 H14N 109.5 . . ?
C146 C147 H14O 109.5 . . ?
C102 C146 C13A 109.9(17) . . ?
C147 C146 C102 112.5(12) . . ?
C147 C146 C148 111.1(12) . . ?
C147 C146 C13A 114.0(16) . . ?
C148 C146 C102 110.8(12) . . ?
C148 C146 C13A 97.7(16) . . ?
C146 C148 H14P 109.5 . . ?
C146 C148 H14Q 109.5 . . ?
C146 C148 H14R 109.5 . . ?
H14P C148 H14Q 109.5 . . ?
H14P C148 H14R 109.5 . . ?
H14Q C148 H14R 109.5 . . ?
C9 C149 H14S 109.5 . . ?
C9 C149 H14T 109.5 . . ?
C9 C149 H14U 109.5 . . ?
H14S C149 H14T 109.5 . . ?
H14S C149 H14U 109.5 . . ?
H14T C149 H14U 109.5 . . ?
C9 C150 H15A 109.5 . . ?
C9 C150 H15B 109.5 . . ?
C9 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C81B C152 C47 117.2(14) . . ?
C81B C152 H152 121.4 . . ?
C47 C152 H152 121.4 . . ?
C93 C154 H15D 109.5 . . ?
C93 C154 H15E 109.5 . . ?
C93 C154 H15F 109.5 . . ?
H15D C154 H15E 109.5 . . ?
H15D C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
C93 C153 H15G 109.5 . . ?
C93 C153 H15H 109.5 . . ?
C93 C153 H15I 109.5 . . ?
H15G C153 H15H 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C93 C155 H15J 109.5 . . ?
C93 C155 H15K 109.5 . . ?
C93 C155 H15L 109.5 . . ?
H15J C155 H15K 109.5 . . ?
H15J C155 H15L 109.5 . . ?
H15K C155 H15L 109.5 . . ?
C9 C156 H15M 109.5 . . ?
C9 C156 H15N 109.5 . . ?
C9 C156 H15O 109.5 . . ?
H15M C156 H15N 109.5 . . ?
H15M C156 H15O 109.5 . . ?
H15N C156 H15O 109.5 . . ?
C136 C157 H15P 109.5 . . ?
C136 C157 H15Q 109.5 . . ?
C136 C157 H15R 109.5 . . ?
H15P C157 H15Q 109.5 . . ?
H15P C157 H15R 109.5 . . ?
H15Q C157 H15R 109.5 . . ?
C68 C159 H159 121.9 . . ?
C117 C159 C68 116.2(15) . . ?
C117 C159 H159 121.9 . . ?
C70 C160 H160 115.4 . . ?
C117 C160 C70 129.2(17) . . ?
C117 C160 H160 115.4 . . ?
C116 C163 H16A 109.5 . . ?
C116 C163 H16B 109.5 . . ?
C116 C163 H16C 109.5 . . ?
H16A C163 H16B 109.5 . . ?
H16A C163 H16C 109.5 . . ?
H16B C163 H16C 109.5 . . ?
C19 C164 C99 111.7(10) . . ?
C22 C164 C99 108.2(10) . . ?
C22 C164 C19 105.5(13) . . ?
C135 C164 C99 109.1(10) . . ?
C135 C164 C19 107.2(12) . . ?
C135 C164 C22 115.1(12) . . ?
C57 C94A C81 124.8(11) . . ?
C57 C94A H94A 117.6 . . ?
C81 C94A H94A 117.6 . . ?
C98A C1A H1AA 110.4 . . ?
C98A C1A H1AB 110.4 . . ?
C98A C1A C87A 106.7(19) . . ?
H1AA C1A H1AB 108.6 . . ?
C87A C1A H1AA 110.4 . . ?
C87A C1A H1AB 110.4 . . ?
O25 C1B C75A 113.0(15) . . ?
O25 C1B C87A 126.5(14) . . ?
C75A C1B C87A 120.0 . . ?
C1B C75A C5 128.8(14) . . ?
C1B C75A C13 120.0 . . ?
C13 C75A C5 111.0(14) . . ?
C75A C13 H13V 120.0 . . ?
C13A C13 C75A 120.0 . . ?
C13A C13 H13V 120.0 . . ?
C13 C13A C146 120.3(16) . . ?
C7A C13A C146 119.4(16) . . ?
C7A C13A C13 120.0 . . ?
C13A C7A H7AA 120.0 . . ?
C13A C7A C87A 120.0 . . ?
C87A C7A H7AA 120.0 . . ?
C1B C87A C1A 110(2) . . ?
C7A C87A C1A 129(2) . . ?
C7A C87A C1B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O24 C21 C33 C29 -37.8(13) . . . . ?
O24 C21 C33 C59 141.2(9) . . . . ?
O21 C96 C98A C151 -168.7(10) . . . . ?
O21 C96 C98A C1A 8.4(16) . . . . ?
O21 C96 C81A C58 -9.9(14) . . . . ?
O21 C96 C81A C11 168.9(10) . . . . ?
O21 C96 C98B C7 -25(3) . . . . ?
O21 C96 C98B C6 175.4(15) . . . . ?
O25 C87 C75B C75 -169(3) . . . . ?
O25 C87 C75B C5 3.0(19) . . . . ?
O25 C87 C87B C7 7.0(18) . . . . ?
O25 C87 C87B C7B 170(2) . . . . ?
O25 C1B C75A C5 -13(2) . . . . ?
O25 C1B C75A C13 172(3) . . . . ?
O25 C1B C87A C1A 13(2) . . . . ?
O25 C1B C87A C7A -171(3) . . . . ?
O15 C38 C67 C55 180.0(8) . . . . ?
O15 C38 C67 C106 -5.6(13) . . . . ?
O15 C38 C80 C50 -178.9(8) . . . . ?
O15 C38 C80 C69 2.6(13) . . . . ?
O17 C36 C52 C27 177.8(7) . . . . ?
O17 C36 C52 C48 2.8(13) . . . . ?
O16 C43 C49 C44 176.9(11) . . . . ?
O16 C43 C49 C69 -9.0(18) . . . . ?
O20 C41 C57 C5 -1.4(14) . . . . ?
O20 C41 C57 C94A 179.5(9) . . . . ?
C15 C43 C49 C44 7.4(16) . . . . ?
C15 C43 C49 C69 -178.6(10) . . . . ?
C16 C34 C46 C45 136.6(9) . . . . ?
C16 C34 C46 C86 -102.1(9) . . . . ?
C16 C34 C77 C32 -146.9(9) . . . . ?
C16 C34 C77 C86 95.7(9) . . . . ?
C17 C44 C49 C43 -3.7(16) . . . . ?
C17 C44 C49 C69 -178.2(10) . . . . ?
C20 C25 C56 C27 0.4(14) . . . . ?
C20 C25 C56 C93 176.7(8) . . . . ?
C20 C36 C52 C27 7.2(13) . . . . ?
C20 C36 C52 C48 -167.8(9) . . . . ?
C21 O24 C76 C68 90.2(11) . . . . ?
C21 O24 C76 C70 -91.4(11) . . . . ?
C21 C33 C59 C66 177.8(10) . . . . ?
C24 C65 C88 C37 -7.5(17) . . . . ?
C24 C74 C92 C37 1.6(16) . . . . ?
C25 C20 C36 O17 -178.4(7) . . . . ?
C25 C20 C36 C52 -7.9(13) . . . . ?
C25 C20 C62 C15 71.8(10) . . . . ?
C25 C56 C93 C2 67.5(13) . . . . ?
C25 C56 C93 C1 -172.3(11) . . . . ?
C25 C56 C93 C119 -47.8(13) . . . . ?
C25 C56 C93 C154 92.8(16) . . . . ?
C25 C56 C93 C153 -143.5(14) . . . . ?
C25 C56 C93 C155 -24.0(15) . . . . ?
C27 C56 C93 C2 -116.0(11) . . . . ?
C27 C56 C93 C1 4.2(14) . . . . ?
C27 C56 C93 C119 128.7(11) . . . . ?
C27 C56 C93 C154 -90.7(15) . . . . ?
C27 C56 C93 C153 33.0(14) . . . . ?
C27 C56 C93 C155 152.5(13) . . . . ?
C28 C64 C90 C45 -3.9(15) . . . . ?
C29 C33 C59 C66 -3.2(15) . . . . ?
C30 C41 C57 C5 -178.7(10) . . . . ?
C30 C41 C57 C94A 2.1(16) . . . . ?
C30 C60 C68 C76 94.4(11) . . . . ?
C30 C60 C68 C114 -68.1(16) . . . . ?
C30 C60 C68 C159 -88.9(13) . . . . ?
C30 C97B C81 C9 -179.0(11) . . . . ?
C30 C97B C81 C94A 0.1(18) . . . . ?
C31 C71 C104 C32 0.1(17) . . . . ?
C31 C101 C115 C32 4.9(17) . . . . ?
C32 C77 C86 C37 139.5(9) . . . . ?
C32 C77 C86 C46 -98.9(9) . . . . ?
C33 C29 C40 C16 -7.3(15) . . . . ?
C33 C59 C66 C16 2.8(17) . . . . ?
C34 C16 C40 C29 -171.0(9) . . . . ?
C34 C16 C66 C59 172.9(10) . . . . ?
C34 C46 C86 C37 96.8(9) . . . . ?
C34 C46 C86 C77 -19.0(7) . . . . ?
C34 C77 C86 C37 -102.1(9) . . . . ?
C34 C77 C86 C46 19.5(7) . . . . ?
C35 C45 C46 C34 -75.2(12) . . . . ?
C35 C45 C46 C86 -178.9(9) . . . . ?
C35 C45 C90 C64 7.9(15) . . . . ?
C36 O17 C39 C28 179.6(9) . . . . ?
C36 C20 C25 C56 3.8(13) . . . . ?
C36 C20 C62 C15 -108.4(10) . . . . ?
C38 O15 C51 C31 167.7(10) . . . . ?
C38 C67 C106 C63 -102.7(11) . . . . ?
C39 O17 C36 C20 -93.9(10) . . . . ?
C39 O17 C36 C52 94.6(10) . . . . ?
C39 C28 C42 C35 -178.2(10) . . . . ?
C39 C28 C64 C90 -179.7(9) . . . . ?
C40 C16 C34 C46 98.5(11) . . . . ?
C40 C16 C34 C77 -2.4(14) . . . . ?
C40 C16 C66 C59 -4.4(16) . . . . ?
C40 C29 C33 C21 -175.4(9) . . . . ?
C40 C29 C33 C59 5.5(15) . . . . ?
C41 C30 C60 C68 -79.9(13) . . . . ?
C41 C30 C97B C81 1.0(17) . . . . ?
C41 C57 C5 C75B 91.2(13) . . . . ?
C41 C57 C5 C75A 86.1(14) . . . . ?
C41 C57 C94A C81 -1.0(17) . . . . ?
C42 C28 C39 O17 130.4(10) . . . . ?
C42 C28 C64 C90 -2.4(15) . . . . ?
C42 C35 C45 C46 176.8(9) . . . . ?
C42 C35 C45 C90 -5.6(15) . . . . ?
C43 C15 C54 C17 6.3(16) . . . . ?
C43 C15 C62 C20 82.0(11) . . . . ?
C43 C49 C69 C80 -79.6(13) . . . . ?
C44 C17 C54 C15 -2.6(15) . . . . ?
C44 C17 C72 C82 -120.4(12) . . . . ?
C44 C17 C72 C95 123.1(11) . . . . ?
C44 C17 C72 C110 6.7(15) . . . . ?
C44 C49 C69 C80 94.7(11) . . . . ?
C45 C35 C42 C28 -0.5(16) . . . . ?
C45 C46 C86 C37 -145.8(9) . . . . ?
C45 C46 C86 C77 98.4(9) . . . . ?
C46 C34 C77 C32 98.2(9) . . . . ?
C46 C34 C77 C86 -19.2(7) . . . . ?
C46 C45 C90 C64 -174.7(10) . . . . ?
C48 C78 C79 C91 -174.4(11) . . . . ?
C48 C78 C84 O13 -1.8(15) . . . . ?
C48 C78 C84 C63 -177.8(9) . . . . ?
C49 C69 C80 C38 95.6(10) . . . . ?
C49 C69 C80 C50 -82.9(11) . . . . ?
C50 C99 C116 C145 -105(3) . . . . ?
C50 C99 C116 C143 -9(4) . . . . ?
C50 C99 C116 C163 129(3) . . . . ?
C50 C99 C164 C19 46.5(15) . . . . ?
C50 C99 C164 C22 162.2(12) . . . . ?
C50 C99 C164 C135 -71.9(14) . . . . ?
C51 O15 C38 C67 -93.5(11) . . . . ?
C51 O15 C38 C80 89.9(10) . . . . ?
C51 C31 C71 C104 -178.2(10) . . . . ?
C51 C31 C101 C115 175.7(10) . . . . ?
C52 C27 C56 C25 -1.2(14) . . . . ?
C52 C27 C56 C93 -177.6(7) . . . . ?
C52 C48 C78 C79 101.3(12) . . . . ?
C52 C48 C78 C84 -80.4(11) . . . . ?
C54 C15 C43 O16 -179.0(10) . . . . ?
C54 C15 C43 C49 -8.7(17) . . . . ?
C54 C15 C62 C20 -88.1(12) . . . . ?
C54 C17 C44 C49 1.1(15) . . . . ?
C54 C17 C72 C82 53.5(12) . . . . ?
C54 C17 C72 C95 -63.0(12) . . . . ?
C54 C17 C72 C110 -179.4(9) . . . . ?
C55 C67 C106 C63 72.0(11) . . . . ?
C55 C99 C116 C145 75(3) . . . . ?
C55 C99 C116 C143 171(3) . . . . ?
C55 C99 C116 C163 -50(4) . . . . ?
C55 C99 C164 C19 -132.3(13) . . . . ?
C55 C99 C164 C22 -16.6(17) . . . . ?
C55 C99 C164 C135 109.3(14) . . . . ?
C56 C27 C52 C36 -2.3(12) . . . . ?
C56 C27 C52 C48 173.1(8) . . . . ?
C57 C5 C75A C1B -102.4(16) . . . . ?
C57 C5 C75A C13 72.6(18) . . . . ?
C58 C70 C76 O24 -5.0(14) . . . . ?
C58 C70 C76 C68 173.4(9) . . . . ?
C58 C70 C100 C122 -167.0(15) . . . . ?
C58 C70 C160 C117 -178.9(18) . . . . ?
C58 C81B C96 O21 12(2) . . . . ?
C58 C81B C96 C98B 176.2(15) . . . . ?
C58 C81B C152 C47 175.7(17) . . . . ?
C60 C30 C41 O20 -1.3(17) . . . . ?
C60 C30 C41 C57 175.7(10) . . . . ?
C60 C30 C97B C81 -177.0(10) . . . . ?
C60 C68 C76 O24 7.5(14) . . . . ?
C60 C68 C76 C70 -170.9(9) . . . . ?
C60 C68 C114 C122 169.6(15) . . . . ?
C60 C68 C159 C117 172.7(14) . . . . ?
C62 C15 C43 O16 10.7(16) . . . . ?
C62 C15 C43 C49 -178.9(10) . . . . ?
C62 C15 C54 C17 176.4(9) . . . . ?
C62 C20 C25 C56 -176.4(9) . . . . ?
C62 C20 C36 O17 1.8(13) . . . . ?
C62 C20 C36 C52 172.3(9) . . . . ?
C64 C28 C39 O17 -52.4(13) . . . . ?
C64 C28 C42 C35 4.6(15) . . . . ?
C65 C24 C74 C92 -2.5(16) . . . . ?
C65 C24 C85 O25 130.8(10) . . . . ?
C66 C16 C34 C46 -78.7(12) . . . . ?
C66 C16 C34 C77 -179.5(9) . . . . ?
C66 C16 C40 C29 6.3(14) . . . . ?
C67 C38 C80 C50 4.6(13) . . . . ?
C67 C38 C80 C69 -173.9(8) . . . . ?
C67 C55 C99 C50 0.4(14) . . . . ?
C67 C55 C99 C116 179.9(18) . . . . ?
C67 C55 C99 C164 179.2(10) . . . . ?
C68 C114 C122 C100 1(3) . . . . ?
C68 C114 C122 C130 -175.8(18) . . . . ?
C70 C58 C81B C96 80.5(18) . . . . ?
C70 C58 C81B C152 -95.3(19) . . . . ?
C70 C58 C81A C96 97.2(12) . . . . ?
C70 C58 C81A C11 -81.7(10) . . . . ?
C70 C100 C122 C114 -6(3) . . . . ?
C70 C100 C122 C130 170.7(17) . . . . ?
C71 C31 C51 O15 -43.8(14) . . . . ?
C71 C31 C101 C115 -2.7(17) . . . . ?
C72 C17 C44 C49 175.2(10) . . . . ?
C72 C17 C54 C15 -177.2(10) . . . . ?
C74 C24 C65 C88 5.4(16) . . . . ?
C74 C24 C85 O25 -50.8(12) . . . . ?
C76 O24 C21 C33 172.9(8) . . . . ?
C76 C68 C114 C122 6(2) . . . . ?
C76 C68 C159 C117 -11(2) . . . . ?
C76 C70 C100 C122 5(3) . . . . ?
C76 C70 C160 C117 2(3) . . . . ?
C77 C32 C104 C71 -173.5(10) . . . . ?
C77 C32 C115 C101 171.3(10) . . . . ?
C77 C34 C46 C45 -101.7(9) . . . . ?
C77 C34 C46 C86 19.7(7) . . . . ?
C78 C48 C52 C27 -74.2(10) . . . . ?
C78 C48 C52 C36 100.7(11) . . . . ?
C78 C79 C91 C105 171.8(11) . . . . ?
C78 C79 C91 C113 -8.3(18) . . . . ?
C79 C78 C84 O13 176.6(10) . . . . ?
C79 C78 C84 C63 0.6(16) . . . . ?
C79 C91 C105 C109 -124.5(14) . . . . ?
C79 C91 C105 C108 -0.9(18) . . . . ?
C79 C91 C105 C134 120.4(14) . . . . ?
C79 C91 C105 C142 60(2) . . . . ?
C79 C91 C105 C141 -50(2) . . . . ?
C79 C91 C105 C139 -176(3) . . . . ?
C79 C91 C113 C63 1.5(17) . . . . ?
C80 C38 C67 C55 -3.4(13) . . . . ?
C80 C38 C67 C106 171.0(9) . . . . ?
C80 C50 C99 C55 0.8(15) . . . . ?
C80 C50 C99 C116 -179(2) . . . . ?
C80 C50 C99 C164 -178.1(10) . . . . ?
C81B C58 C70 C76 -107.0(10) . . . . ?
C81B C58 C70 C100 65.7(16) . . . . ?
C81B C96 C98B C7 172.1(17) . . . . ?
C81B C96 C98B C6 12(3) . . . . ?
C84 C63 C106 C67 82.8(12) . . . . ?
C84 C63 C113 C91 5.7(17) . . . . ?
C84 C78 C79 C91 7.3(18) . . . . ?
C85 O25 C87 C75B -90.8(17) . . . . ?
C85 O25 C87 C87B 99.6(13) . . . . ?
C85 O25 C1B C75A -83.6(16) . . . . ?
C85 O25 C1B C87A 88(2) . . . . ?
C85 C24 C65 C88 -176.3(10) . . . . ?
C85 C24 C74 C92 179.1(10) . . . . ?
C86 C37 C88 C65 179.7(9) . . . . ?
C86 C37 C92 C74 -176.8(9) . . . . ?
C88 C37 C86 C46 -167.0(9) . . . . ?
C88 C37 C86 C77 -66.8(12) . . . . ?
C88 C37 C92 C74 -3.4(15) . . . . ?
C90 C45 C46 C34 107.4(11) . . . . ?
C90 C45 C46 C86 3.7(14) . . . . ?
C92 C37 C86 C46 6.0(13) . . . . ?
C92 C37 C86 C77 106.2(11) . . . . ?
C92 C37 C88 C65 6.2(15) . . . . ?
C96 C81B C152 C47 0(3) . . . . ?
C96 C98A C151 C53 0.0 . . . . ?
C96 C98A C1A C87A -93(3) . . . . ?
C96 C98B C7 C87B -55(4) . . . . ?
C96 C98B C6 C47 -9(3) . . . . ?
C98A C96 C81A C58 -178.8(14) . . . . ?
C98A C96 C81A C11 0.0 . . . . ?
C98A C151 C53 C11 0.0 . . . . ?
C98A C151 C53 C136 -179.5(16) . . . . ?
C98A C1A C87A C1B 97(3) . . . . ?
C98A C1A C87A C7A -77(4) . . . . ?
C151 C98A C1A C87A 84(3) . . . . ?
C151 C53 C11 C81A 0.0 . . . . ?
C151 C53 C136 C89 -126.8(19) . . . . ?
C151 C53 C136 C127 -4(2) . . . . ?
C151 C53 C136 C157 115.3(18) . . . . ?
C53 C11 C81A C58 178.8(14) . . . . ?
C53 C11 C81A C96 0.0 . . . . ?
C11 C53 C136 C89 54(2) . . . . ?
C11 C53 C136 C127 176.2(17) . . . . ?
C11 C53 C136 C157 -64(2) . . . . ?
C81A C58 C70 C76 -106.3(9) . . . . ?
C81A C58 C70 C160 74.9(17) . . . . ?
C81A C96 C98A C151 0.0 . . . . ?
C81A C96 C98A C1A 177.2(16) . . . . ?
C97B C30 C41 O20 -179.2(10) . . . . ?
C97B C30 C41 C57 -2.1(17) . . . . ?
C97B C30 C60 C68 98.0(11) . . . . ?
C97B C81 C9 C103 59.1(16) . . . . ?
C97B C81 C9 C125 -56.4(17) . . . . ?
C97B C81 C9 C126 123.1(17) . . . . ?
C97B C81 C9 C149 -120.9(18) . . . . ?
C97B C81 C9 C150 -6(3) . . . . ?
C97B C81 C9 C156 -179.3(16) . . . . ?
C97B C81 C94A C57 0.0(18) . . . . ?
C98B C7 C87B C87 90(3) . . . . ?
C98B C7 C87B C7B -75(3) . . . . ?
C98B C6 C47 C61 174(2) . . . . ?
C98B C6 C47 C152 0(3) . . . . ?
C99 C50 C80 C38 -3.2(14) . . . . ?
C99 C50 C80 C69 175.2(9) . . . . ?
C99 C55 C67 C38 0.9(14) . . . . ?
C99 C55 C67 C106 -174.0(9) . . . . ?
C100 C70 C76 O24 -176.9(15) . . . . ?
C100 C70 C76 C68 1(2) . . . . ?
C101 C31 C51 O15 137.8(11) . . . . ?
C101 C31 C71 C104 0.2(17) . . . . ?
C104 C32 C77 C34 3.3(14) . . . . ?
C104 C32 C77 C86 105.8(12) . . . . ?
C104 C32 C115 C101 -4.8(16) . . . . ?
C105 C91 C113 C63 -178.6(10) . . . . ?
C106 C63 C84 O13 6.6(15) . . . . ?
C106 C63 C84 C78 -177.1(9) . . . . ?
C106 C63 C113 C91 176.1(10) . . . . ?
C7 C98B C6 C47 -168.0(18) . . . . ?
C113 C63 C84 O13 176.9(9) . . . . ?
C113 C63 C84 C78 -6.8(16) . . . . ?
C113 C63 C106 C67 -87.6(12) . . . . ?
C113 C91 C105 C109 55.7(16) . . . . ?
C113 C91 C105 C108 179.2(13) . . . . ?
C113 C91 C105 C134 -59.5(16) . . . . ?
C113 C91 C105 C142 -120(2) . . . . ?
C113 C91 C105 C141 130(2) . . . . ?
C113 C91 C105 C139 4(3) . . . . ?
C114 C68 C76 O24 171.4(12) . . . . ?
C114 C68 C76 C70 -7.0(16) . . . . ?
C115 C32 C77 C34 -172.6(9) . . . . ?
C115 C32 C77 C86 -70.1(11) . . . . ?
C115 C32 C104 C71 2.3(17) . . . . ?
C87 O25 C85 C24 166.6(10) . . . . ?
C87 C75B C75 C13B 0.0 . . . . ?
C87 C75B C5 C57 -113.7(11) . . . . ?
C75B C87 C87B C7 -163(2) . . . . ?
C75B C87 C87B C7B 0.0 . . . . ?
C75B C75 C13B C7B 0.0 . . . . ?
C75B C75 C13B C23 -176.7(17) . . . . ?
C75 C75B C5 C57 57.8(18) . . . . ?
C75 C13B C7B C87B 0.0 . . . . ?
C75 C13B C23 C123 108(2) . . . . ?
C75 C13B C23 C3 -132.7(15) . . . . ?
C75 C13B C23 C138 -11(2) . . . . ?
C13B C7B C87B C7 166.8(18) . . . . ?
C13B C7B C87B C87 0.0 . . . . ?
C7B C13B C23 C123 -69(2) . . . . ?
C7B C13B C23 C3 50.5(18) . . . . ?
C7B C13B C23 C138 172.5(15) . . . . ?
C87B C87 C75B C75 0.0 . . . . ?
C87B C87 C75B C5 171.8(18) . . . . ?
C5 C57 C94A C81 179.9(11) . . . . ?
C5 C75B C75 C13B -171.2(19) . . . . ?
C5 C75A C13 C13A -175(2) . . . . ?
C9 C81 C94A C57 179.1(12) . . . . ?
C23 C13B C7B C87B 176.8(17) . . . . ?
C6 C98B C7 C87B 105(3) . . . . ?
C6 C47 C152 C81B 4(3) . . . . ?
C61 C47 C152 C81B -170(2) . . . . ?
C14 C117 C159 C68 -167.7(17) . . . . ?
C14 C117 C160 C70 172(2) . . . . ?
C102 C146 C13A C13 -115.0(17) . . . . ?
C102 C146 C13A C7A 58(2) . . . . ?
C83 C61 C47 C6 -121(2) . . . . ?
C83 C61 C47 C152 53(3) . . . . ?
C73 C61 C47 C6 122(2) . . . . ?
C73 C61 C47 C152 -64(2) . . . . ?
C131 C130 C122 C100 53(3) . . . . ?
C131 C130 C122 C114 -130(2) . . . . ?
C132 C130 C122 C100 176(2) . . . . ?
C132 C130 C122 C114 -7(3) . . . . ?
C136 C53 C11 C81A 179.5(16) . . . . ?
C137 C61 C47 C6 -1(3) . . . . ?
C137 C61 C47 C152 172.5(19) . . . . ?
C120 C130 C122 C100 -70(2) . . . . ?
C120 C130 C122 C114 107(2) . . . . ?
C147 C146 C13A C13 12(2) . . . . ?
C147 C146 C13A C7A -174.2(16) . . . . ?
C146 C13A C7A C87A -173(2) . . . . ?
C148 C146 C13A C13 129.5(17) . . . . ?
C148 C146 C13A C7A -57.1(19) . . . . ?
C152 C81B C96 O21 -172.7(17) . . . . ?
C152 C81B C96 C98B -9(3) . . . . ?
C159 C68 C76 O24 -168.8(12) . . . . ?
C159 C68 C76 C70 12.8(18) . . . . ?
C159 C117 C14 C26 2(3) . . . . ?
C159 C117 C14 C128 112(2) . . . . ?
C159 C117 C14 C129 -112(2) . . . . ?
C159 C117 C160 C70 -1(3) . . . . ?
C160 C70 C76 O24 174.1(13) . . . . ?
C160 C70 C76 C68 -7.5(17) . . . . ?
C160 C117 C14 C26 -170(2) . . . . ?
C160 C117 C14 C128 -60(3) . . . . ?
C160 C117 C14 C129 75(3) . . . . ?
C160 C117 C159 C68 5(3) . . . . ?
C94A C57 C5 C75B -89.7(14) . . . . ?
C94A C57 C5 C75A -94.8(15) . . . . ?
C94A C81 C9 C103 -119.9(14) . . . . ?
C94A C81 C9 C125 124.5(15) . . . . ?
C94A C81 C9 C126 -55.9(18) . . . . ?
C94A C81 C9 C149 60.1(19) . . . . ?
C94A C81 C9 C150 175(2) . . . . ?
C94A C81 C9 C156 2(2) . . . . ?
C1A C98A C151 C53 -177.3(15) . . . . ?
C1B O25 C85 C24 173.4(11) . . . . ?
C1B C75A C13 C13A 0.0 . . . . ?
C75A C1B C87A C1A -175(2) . . . . ?
C75A C1B C87A C7A 0.0 . . . . ?
C75A C13 C13A C146 173(2) . . . . ?
C75A C13 C13A C7A 0.0 . . . . ?
C13 C13A C7A C87A 0.0 . . . . ?
C13A C7A C87A C1A 174(3) . . . . ?
C13A C7A C87A C1B 0.0 . . . . ?
C87A C1B C75A C5 175(2) . . . . ?
C87A C1B C75A C13 0.0 . . . . ?

_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 -0.886 -0.250 -0.636 4113.5 1867.4 '32 CHCl3'
2 -0.564 0.250 0.186 4113.5 1867.4 '32 CHCl3'
3 0.041 0.428 0.568 13.6 0.0 ?
4 0.041 0.572 0.068 13.6 0.0 ?
5 0.459 0.072 0.432 13.6 0.0 ?
6 0.459 0.928 0.932 13.6 0.0 ?
7 0.541 0.072 0.068 13.6 0.0 ?
8 0.541 0.928 0.568 13.6 0.0 ?
9 0.959 0.428 0.932 13.6 0.0 ?
10 0.959 0.572 0.432 13.6 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, CH3OH'
####################################################################### 
# 
# 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_mo_li46new_0m
_database_code_depnum_ccdc_archive 'CCDC 2225306'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-12-08 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H136 O8, 0.16(C H2 Cl2)'
_chemical_formula_sum            'C120.16 H136.32 Cl0.32 O8'
_chemical_formula_weight         1719.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.5379(9)
_cell_length_b                   27.0914(10)
_cell_length_c                   20.4914(8)
_cell_angle_alpha                90
_cell_angle_beta                 118.2510(10)
_cell_angle_gamma                90
_cell_volume                     11510.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.204
_cell_measurement_theta_min      2.301
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1251 before and 0.0473 after correction. The Ratio of minimum to maximum transmission is 0.9532. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3707
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            113899
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.964
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9193
_reflns_number_total             10168
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         10168
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0978P)²+36.1942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2105
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C12-C8 \\sim C7-C6 \\sim C9-C12 \\sim C020-C6 \\sim C01Z-C6 \\sim C11-C12
 with sigma of 0.02
 C01A-C3 \\sim C15-C01A
 with sigma of 0.01
 C6AA-C2AA \\sim C01N-C01J
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C6) = Uanis(C020) = Uanis(C9) = Uanis(C7) = Uanis(C8) =
Uanis(C01Z) = Uanis(C11)
Uanis(C01Y) = Uanis(C01W)
Uanis(C3) = Uanis(C4AA) = Uanis(C5AA) = Uanis(C2AA) = Uanis(C3AA) = Uanis(C10)
= Uanis(C01H) = Uanis(C01J) = Uanis(C01M) = Uanis(C01W) = Uanis(C01Y) =
Uanis(C15)
Uanis(C1A) = Uanis(C19) = Uanis(C18) = Uanis(C17) = Uanis(C16) = Uanis(C0) =
Uanis(C1) = Uanis(C2) = Uanis(C4) = Uanis(C5)
4. Others
 Fixed Sof: C1A(0.25) H1A(0.25) C19(0.25) H19(0.25) C18(0.25) C17(0.25)
 H17(0.25) C16(0.25) H16(0.25) C0(0.75) H0(0.75) C1(0.75) H1(0.75) C2(0.75)
 H2(0.75) C3(0.25) C4AA(0.25) H4AA(0.25) C5AA(0.25) H5AA(0.25) C2AA(0.25)
 C3AA(0.25) H3AA(0.25) C10(0.25) H10(0.25) H01E(0.25) H01F(0.25) H01C(0.75)
 H01D(0.75) C4(0.75) H4(0.75) C5(0.75) C01H(0.75) H01M(0.75) C01J(0.75) C6(0.5)
 C01M(0.75) H01Q(0.75) C01N(0.75) H01R(0.75) C01O(0.75) H01S(0.75) C01W(0.75)
 H1AA(0.75) C01Y(0.75) H6AA(0.75) C01Z(0.5) H7AA(0.5) HH(0.5) HI(0.5) C020(0.5)
 H02A(0.5) H02B(0.5) H02C(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C8(0.5)
 H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C11(0.5)
 H11A(0.5) H11B(0.5) H11C(0.5) C12(0.5) C7AA(0.25) H7AB(0.25) C6AA(0.25)
 H6AB(0.25) C15(0.75) Cl1(0.08) Cl0A(0.08) C0AA(0.08) H0AB(0.08) H0AC(0.08)
5.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00S(H00C,H00D), C00U(H00E,H00F), C00V(H00G,H00H), C014(H01A,
 H01B), C01A(H01E,H01F), C01A(H01C,H01D), C0AA(H0AB,H0AC)
5.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00M(H00M), C00R(H00R), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C1A(H1A), C19(H19), C17(H17), C16(H16), C011(H011), C0(H0), C1(H1),
  C2(H2), C4AA(H4AA), C5AA(H5AA), C3AA(H3AA), C10(H10), C4(H4), C01H(H01M),
 C01M(H01Q), C01N(H01R), C01O(H01S), C01W(H1AA), C01Y(H6AA), C7AA(H7AB),
 C6AA(H6AB)
5.c Fitted hexagon refined as free rotating group:
 C010(C1A,C19,C18,C17,C16), C3(C4AA,C5AA,C2AA,C3AA,C10)
5.d Idealised Me refined as rotating group:
 C01F(H01G,H01H,H01I), C01G(H01J,H01K,H01L), C01I(H01N,H01O,H01P), C01Q(H01T,
 H01U,H01V), C01R(H01W,H01X,H01Y), C01T(H01Z,H,HA), C01U(H01,HB,HC), C01V(H0AA,
 HD,HE), C01X(H2AA,HF,HG), C01Z(H7AA,HH,HI), C020(H02A,H02B,H02C), C7(H7A,H7B,
 H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C)
5.e Idealised tetrahedral OH refined as rotating group:
 O005(H005), O007(H007)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O003 O 0.78845(9) 0.64746(7) 1.09433(9) 0.0275(4) Uani 1 1 d . . . . .
O004 O 0.36764(8) 0.56674(7) 0.36028(10) 0.0291(4) Uani 1 1 d . . . . .
O005 O 0.75937(9) 0.55712(7) 1.13605(10) 0.0317(4) Uani 1 1 d . . . . .
H005 H 0.7737 0.5811 1.1223 0.048 Uiso 1 1 calc GR . . . .
O007 O 0.32268(10) 0.65936(7) 0.36684(11) 0.0359(5) Uani 1 1 d . . . . .
H007 H 0.3440 0.6347 0.3662 0.054 Uiso 1 1 calc GR . . . .
C00A C 0.80969(12) 0.53106(9) 1.18944(13) 0.0256(5) Uani 1 1 d . . . . .
C00B C 0.29780(12) 0.51893(9) 0.25218(14) 0.0263(5) Uani 1 1 d . . . . .
C00C C 0.79284(13) 0.49319(9) 1.22299(14) 0.0266(5) Uani 1 1 d . . . . .
C00D C 0.83431(13) 0.66261(10) 1.16529(14) 0.0265(5) Uani 1 1 d . . . . .
C00E C 0.27392(12) 0.73161(10) 0.30048(14) 0.0284(6) Uani 1 1 d . . . . .
C00F C 0.87418(13) 0.54028(10) 1.21014(14) 0.0282(6) Uani 1 1 d . . . . .
C00G C 0.33759(12) 0.55962(10) 0.28369(14) 0.0260(5) Uani 1 1 d . . . . .
C00H C 0.88810(13) 0.63267(10) 1.20513(14) 0.0275(5) Uani 1 1 d . . . . .
C00I C 0.31455(13) 0.69087(10) 0.31121(15) 0.0289(6) Uani 1 1 d . . . . .
C00J C 0.27473(13) 0.51089(10) 0.17665(14) 0.0286(6) Uani 1 1 d . . . . .
H00J H 0.2482 0.4829 0.1544 0.034 Uiso 1 1 calc R . . . .
C00K C 0.93513(13) 0.64926(10) 1.27359(15) 0.0289(6) Uani 1 1 d . . . . .
H00K H 0.9718 0.6291 1.3014 0.035 Uiso 1 1 calc R . . . .
C00L C 0.82529(13) 0.70651(9) 1.19410(14) 0.0264(5) Uani 1 1 d . . . . .
C00M C 0.87451(13) 0.72203(10) 1.26254(14) 0.0274(5) Uani 1 1 d . . . . .
H00M H 0.8696 0.7525 1.2822 0.033 Uiso 1 1 calc R . . . .
C00N C 0.93019(13) 0.69487(10) 1.30298(14) 0.0286(6) Uani 1 1 d . . . . .
C00O C 0.28896(13) 0.54220(10) 0.13240(15) 0.0305(6) Uani 1 1 d . . . . .
C00P C 0.72266(12) 0.48517(10) 1.20332(14) 0.0271(5) Uani 1 1 d . . . . .
H00A H 0.7164 0.4504 1.2131 0.033 Uiso 1 1 calc R . . . .
H00B H 0.6950 0.4915 1.1498 0.033 Uiso 1 1 calc R . . . .
C00Q C 0.34954(12) 0.59397(10) 0.24092(15) 0.0287(6) Uani 1 1 d . . . . .
C00R C 0.32468(13) 0.58448(10) 0.16542(15) 0.0293(6) Uani 1 1 d . . . . .
H00R H 0.3324 0.6076 0.1356 0.035 Uiso 1 1 calc R . . . .
C00S C 0.76299(13) 0.73557(10) 1.15602(14) 0.0286(6) Uani 1 1 d . . . . .
H00C H 0.7727 0.7707 1.1521 0.034 Uiso 1 1 calc R . . . .
H00D H 0.7362 0.7226 1.1053 0.034 Uiso 1 1 calc R . . . .
C00T C 0.29398(14) 0.76140(10) 0.20091(16) 0.0341(6) Uani 1 1 d . . . . .
C00U C 0.89414(13) 0.58212(10) 1.17598(15) 0.0297(6) Uani 1 1 d . . . . .
H00E H 0.8668 0.5814 1.1215 0.036 Uiso 1 1 calc R . . . .
H00F H 0.9394 0.5770 1.1868 0.036 Uiso 1 1 calc R . . . .
C00V C 0.38733(13) 0.64094(10) 0.27491(16) 0.0310(6) Uani 1 1 d . . . . .
H00G H 0.4143 0.6488 0.2511 0.037 Uiso 1 1 calc R . . . .
H00H H 0.4165 0.6353 0.3283 0.037 Uiso 1 1 calc R . . . .
C00W C 0.33293(13) 0.72027(10) 0.21207(15) 0.0330(6) Uani 1 1 d . . . . .
H00W H 0.3528 0.7161 0.1815 0.040 Uiso 1 1 calc R . . . .
C00X C 0.34404(13) 0.68485(10) 0.26627(15) 0.0301(6) Uani 1 1 d . . . . .
C00Y C 0.92123(14) 0.51139(11) 1.26536(16) 0.0348(6) Uani 1 1 d . . . . .
H00Y H 0.9652 0.5178 1.2796 0.042 Uiso 1 1 calc R . . . .
C00Z C 0.84168(13) 0.46500(10) 1.27783(15) 0.0316(6) Uani 1 1 d . . . . .
H00Z H 0.8300 0.4390 1.3004 0.038 Uiso 1 1 calc R . . . .
C010 C 0.75157(13) 0.65455(10) 0.96335(14) 0.0296(6) Uani 1 1 d . . . . .
C1A C 0.7773(2) 0.6400(4) 0.9177(3) 0.0325(4) Uani 0.25 1 d G . P A 2
H1A H 0.8227 0.6376 0.9371 0.039 Uiso 0.25 1 calc R . P A 2
C19 C 0.7366(4) 0.6290(5) 0.8437(3) 0.0325(4) Uani 0.25 1 d G . P A 2
H19 H 0.7541 0.6191 0.8125 0.039 Uiso 0.25 1 calc R . P A 2
C18 C 0.6701(4) 0.6325(4) 0.8153(2) 0.0325(4) Uani 0.25 1 d G . P A 2
C17 C 0.64440(18) 0.6470(5) 0.8610(4) 0.0325(4) Uani 0.25 1 d G . P A 2
H17 H 0.5990 0.6494 0.8416 0.039 Uiso 0.25 1 calc R . P A 2
C16 C 0.68513(14) 0.6581(4) 0.9350(3) 0.0325(4) Uani 0.25 1 d G . P A 2
H16 H 0.6676 0.6680 0.9662 0.039 Uiso 0.25 1 calc R . P A 2
C011 C 0.26531(13) 0.76582(10) 0.24628(15) 0.0316(6) Uani 1 1 d . . . . .
H011 H 0.2385 0.7936 0.2399 0.038 Uiso 1 1 calc R . . . .
C0 C 0.68693(19) 0.66142(18) 0.9438(2) 0.0325(4) Uani 0.75 1 d . . P A 1
H0 H 0.6754 0.6728 0.9797 0.039 Uiso 0.75 1 calc R . P A 1
C013 C 0.98575(13) 0.71472(11) 1.37576(15) 0.0337(6) Uani 1 1 d . . . . .
C014 C 0.80252(14) 0.66837(11) 1.03912(15) 0.0334(6) Uani 1 1 d . . . . .
H01A H 0.8449 0.6562 1.0468 0.040 Uiso 1 1 calc R . . . .
H01B H 0.8049 0.7048 1.0441 0.040 Uiso 1 1 calc R . . . .
C1 C 0.76640(19) 0.63698(17) 0.9090(2) 0.0325(4) Uani 0.75 1 d . . P A 1
H1 H 0.8102 0.6313 0.9212 0.039 Uiso 0.75 1 calc R . P A 1
C2 C 0.71818(18) 0.62770(17) 0.8373(2) 0.0325(4) Uani 0.75 1 d . . P A 1
H2 H 0.7296 0.6158 0.8015 0.039 Uiso 0.75 1 calc R . P A 1
C017 C 0.90654(14) 0.47331(11) 1.30081(16) 0.0374(7) Uani 1 1 d . . . . .
C3 C 0.4674(4) 0.5638(4) 0.4751(4) 0.0419(4) Uani 0.25 1 d D . P A 2
C4AA C 0.4423(3) 0.5608(4) 0.5242(4) 0.0419(4) Uani 0.25 1 d G . P A 2
H4AA H 0.4007 0.5471 0.5085 0.050 Uiso 0.25 1 calc R . P A 2
C5AA C 0.4780(4) 0.5780(4) 0.5963(4) 0.0419(4) Uani 0.25 1 d G . P A 2
H5AA H 0.4608 0.5759 0.6299 0.050 Uiso 0.25 1 calc R . P A 2
C2AA C 0.5388(4) 0.5981(4) 0.6194(3) 0.0419(4) Uani 0.25 1 d DG . P A 2
C3AA C 0.5640(3) 0.6011(4) 0.5703(5) 0.0419(4) Uani 0.25 1 d G . P A 2
H3AA H 0.6055 0.6149 0.5860 0.050 Uiso 0.25 1 calc R . P A 2
C10 C 0.5282(4) 0.5840(4) 0.4981(4) 0.0419(4) Uani 0.25 1 d G . P A 2
H10 H 0.5454 0.5860 0.4646 0.050 Uiso 0.25 1 calc R . P A 2
C019 C 0.26838(16) 0.52854(11) 0.05125(15) 0.0382(7) Uani 1 1 d . . . . .
C01A C 0.43034(14) 0.54342(11) 0.39544(16) 0.0389(7) Uani 1 1 d D . . . .
H01E H 0.4541 0.5509 0.3676 0.047 Uiso 0.25 1 calc R . P A 2
H01F H 0.4256 0.5072 0.3965 0.047 Uiso 0.25 1 calc R . P A 2
H01C H 0.4500 0.5457 0.3622 0.047 Uiso 0.75 1 calc R . P A 1
H01D H 0.4251 0.5080 0.4033 0.047 Uiso 0.75 1 calc R . P A 1
C01B C 0.28173(17) 0.80025(12) 0.14101(18) 0.0429(7) Uani 1 1 d . . . . .
C4 C 0.63930(19) 0.65184(18) 0.8724(2) 0.0325(4) Uani 0.75 1 d . . P A 1
H4 H 0.5954 0.6566 0.8605 0.039 Uiso 0.75 1 calc R . P A 1
C5 C 0.65384(18) 0.63535(16) 0.8171(2) 0.0325(4) Uani 0.75 1 d . . P A 1
C01F C 1.03500(16) 0.73905(13) 1.35743(18) 0.0483(8) Uani 1 1 d . . . . .
H01G H 1.0510 0.7147 1.3346 0.073 Uiso 1 1 calc GR . . . .
H01H H 1.0711 0.7516 1.4030 0.073 Uiso 1 1 calc GR . . . .
H01I H 1.0145 0.7664 1.3229 0.073 Uiso 1 1 calc GR . . . .
C01G C 1.01845(17) 0.67297(13) 1.43138(17) 0.0486(8) Uani 1 1 d . . . . .
H01J H 0.9865 0.6561 1.4412 0.073 Uiso 1 1 calc GR . . . .
H01K H 1.0525 0.6867 1.4777 0.073 Uiso 1 1 calc GR . . . .
H01L H 1.0374 0.6494 1.4109 0.073 Uiso 1 1 calc GR . . . .
C01H C 0.5386(2) 0.57249(17) 0.4866(2) 0.0419(4) Uani 0.75 1 d . . P A 1
H01M H 0.5533 0.5636 0.4522 0.050 Uiso 0.75 1 calc R . P A 1
C01I C 0.96205(17) 0.75235(15) 1.41218(19) 0.0570(10) Uani 1 1 d . . . . .
H01N H 0.9446 0.7811 1.3797 0.086 Uiso 1 1 calc GR . . . .
H01O H 0.9980 0.7627 1.4596 0.086 Uiso 1 1 calc GR . . . .
H01P H 0.9282 0.7375 1.4208 0.086 Uiso 1 1 calc GR . . . .
C01J C 0.5619(2) 0.60381(17) 0.6062(2) 0.0419(4) Uani 0.75 1 d D . P A 1
C6 C 0.9561(5) 0.4427(4) 1.3682(6) 0.0587(7) Uani 0.5 1 d D . P B 1
C01M C 0.5814(2) 0.59106(17) 0.5549(2) 0.0419(4) Uani 0.75 1 d . . P A 1
H01Q H 0.6254 0.5952 0.5669 0.050 Uiso 0.75 1 calc R . P A 1
C01N C 0.61041(17) 0.61883(14) 0.68155(19) 0.0314(8) Uani 0.75 1 d D . P A 1
H01R H 0.6528 0.6243 0.6885 0.038 Uiso 0.75 1 calc R . P A 1
C01O C 0.6022(2) 0.62573(16) 0.7417(2) 0.0393(10) Uani 0.75 1 d . . P A 1
H01S H 0.5594 0.6242 0.7347 0.047 Uiso 0.75 1 calc R . P A 1
C01Q C 0.2087(2) 0.80053(16) 0.0850(2) 0.0666(11) Uani 1 1 d . . . . .
H01T H 0.1962 0.7682 0.0608 0.100 Uiso 1 1 calc GR . . . .
H01U H 0.1998 0.8261 0.0476 0.100 Uiso 1 1 calc GR . . . .
H01V H 0.1840 0.8074 0.1113 0.100 Uiso 1 1 calc GR . . . .
C01R C 0.3001(3) 0.85068(15) 0.1762(3) 0.0811(15) Uani 1 1 d . . . . .
H01W H 0.2746 0.8583 0.2014 0.122 Uiso 1 1 calc GR . . . .
H01X H 0.2915 0.8755 0.1378 0.122 Uiso 1 1 calc GR . . . .
H01Y H 0.3461 0.8510 0.2123 0.122 Uiso 1 1 calc GR . . . .
C01T C 0.2006(2) 0.5090(2) 0.0126(2) 0.0835(16) Uani 1 1 d . . . . .
H01Z H 0.1976 0.4794 0.0383 0.125 Uiso 1 1 calc GR . . . .
H H 0.1891 0.5006 -0.0387 0.125 Uiso 1 1 calc GR . . . .
HA H 0.1709 0.5342 0.0130 0.125 Uiso 1 1 calc GR . . . .
C01U C 0.2797(3) 0.57008(17) 0.0096(2) 0.0845(16) Uani 1 1 d . . . . .
H01 H 0.2516 0.5980 0.0052 0.127 Uiso 1 1 calc GR . . . .
HB H 0.2699 0.5586 -0.0400 0.127 Uiso 1 1 calc GR . . . .
HC H 0.3249 0.5806 0.0364 0.127 Uiso 1 1 calc GR . . . .
C01V C 0.3130(2) 0.48536(17) 0.0530(2) 0.0690(12) Uani 1 1 d . . . . .
H0AA H 0.3578 0.4969 0.0757 0.104 Uiso 1 1 calc GR . . . .
HD H 0.2997 0.4742 0.0023 0.104 Uiso 1 1 calc GR . . . .
HE H 0.3095 0.4579 0.0820 0.104 Uiso 1 1 calc GR . . . .
C01W C 0.4531(2) 0.58042(17) 0.5172(2) 0.0419(4) Uani 0.75 1 d . . P A 1
H1AA H 0.4088 0.5776 0.5041 0.050 Uiso 0.75 1 calc R . P A 1
C01X C 0.3171(3) 0.7891(2) 0.0978(3) 0.0916(18) Uani 1 1 d . . . . .
H2AA H 0.3636 0.7911 0.1307 0.137 Uiso 1 1 calc GR . . . .
HF H 0.3047 0.8132 0.0576 0.137 Uiso 1 1 calc GR . . . .
HG H 0.3058 0.7558 0.0768 0.137 Uiso 1 1 calc GR . . . .
C01Y C 0.4972(2) 0.59853(17) 0.5867(2) 0.0419(4) Uani 0.75 1 d . . P A 1
H6AA H 0.4826 0.6074 0.6211 0.050 Uiso 0.75 1 calc R . P A 1
C01Z C 1.0244(3) 0.4599(3) 1.3931(5) 0.0587(7) Uani 0.5 1 d D . P B 1
H7AA H 1.0356 0.4543 1.3533 0.088 Uiso 0.5 1 calc GR . P B 1
HH H 1.0541 0.4414 1.4372 0.088 Uiso 0.5 1 calc GR . P B 1
HI H 1.0277 0.4952 1.4048 0.088 Uiso 0.5 1 calc GR . P B 1
C020 C 0.9426(4) 0.4467(3) 1.4351(4) 0.0587(7) Uani 0.5 1 d D . P B 1
H02A H 0.9450 0.4814 1.4499 0.088 Uiso 0.5 1 calc GR . P B 1
H02B H 0.9748 0.4275 1.4767 0.088 Uiso 0.5 1 calc GR . P B 1
H02C H 0.8995 0.4338 1.4211 0.088 Uiso 0.5 1 calc GR . P B 1
C7 C 0.9504(4) 0.3881(3) 1.3486(4) 0.0587(7) Uani 0.5 1 d D . P B 1
H7A H 0.9844 0.3697 1.3898 0.088 Uiso 0.5 1 calc GR . P B 1
H7B H 0.9551 0.3835 1.3040 0.088 Uiso 0.5 1 calc GR . P B 1
H7C H 0.9081 0.3759 1.3396 0.088 Uiso 0.5 1 calc GR . P B 1
C8 C 0.9969(3) 0.4137(3) 1.3217(4) 0.0587(7) Uani 0.5 1 d D . P B 2
H8A H 0.9663 0.3902 1.2861 0.088 Uiso 0.5 1 calc GR . P B 2
H8B H 1.0338 0.3958 1.3599 0.088 Uiso 0.5 1 calc GR . P B 2
H8C H 1.0119 0.4364 1.2959 0.088 Uiso 0.5 1 calc GR . P B 2
C9 C 0.9397(3) 0.4086(3) 1.3972(4) 0.0587(7) Uani 0.5 1 d D . P B 2
H9A H 0.9132 0.4265 1.4147 0.088 Uiso 0.5 1 calc GR . P B 2
H9B H 0.9767 0.3938 1.4396 0.088 Uiso 0.5 1 calc GR . P B 2
H9C H 0.9137 0.3826 1.3627 0.088 Uiso 0.5 1 calc GR . P B 2
C11 C 1.0131(4) 0.4802(3) 1.4130(4) 0.0587(7) Uani 0.5 1 d D . P B 2
H11A H 1.0273 0.5024 1.3857 0.088 Uiso 0.5 1 calc GR . P B 2
H11B H 1.0502 0.4619 1.4502 0.088 Uiso 0.5 1 calc GR . P B 2
H11C H 0.9936 0.4997 1.4376 0.088 Uiso 0.5 1 calc GR . P B 2
C12 C 0.9629(5) 0.4436(4) 1.3586(6) 0.0587(7) Uani 0.5 1 d D . P B 2
C7AA C 0.6295(9) 0.6206(6) 0.7382(9) 0.046(4) Uiso 0.25 1 d . . P A 2
H7AB H 0.6527 0.6174 0.7112 0.056 Uiso 0.25 1 calc R . P A 2
C6AA C 0.5697(8) 0.6136(6) 0.6992(6) 0.062(4) Uiso 0.25 1 d D . P A 2
H6AB H 0.5428 0.6184 0.7214 0.075 Uiso 0.25 1 calc R . P A 2
C15 C 0.4741(2) 0.5666(2) 0.4677(2) 0.0419(4) Uani 0.75 1 d D . P A 1
Cl1 Cl 0.8810(5) 0.5786(4) 1.3853(6) 0.051(3) Uiso 0.08 1 d . . P . .
Cl0A Cl 0.8312(11) 0.6631(8) 1.4275(13) 0.113(6) Uiso 0.08 1 d . . P . .
C0AA C 0.829(2) 0.6265(19) 1.357(3) 0.060(12) Uiso 0.08 1 d . . P . .
H0AB H 0.7848 0.6134 1.3276 0.072 Uiso 0.08 1 calc R . P . .
H0AC H 0.8384 0.6475 1.3236 0.072 Uiso 0.08 1 calc R . P . .


_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
O003 C00D 1.401(3) . ?
O003 C014 1.437(3) . ?
O004 C00G 1.396(3) . ?
O004 C01A 1.446(3) . ?
O005 H005 0.8400 . ?
O005 C00A 1.368(3) . ?
O007 H007 0.8400 . ?
O007 C00I 1.363(3) . ?
C00A C00C 1.393(4) . ?
C00A C00F 1.392(4) . ?
C00B C00G 1.392(4) . ?
C00B C00J 1.394(4) . ?
C00B C00P 1.522(4) 2_656 ?
C00C C00P 1.519(4) . ?
C00C C00Z 1.395(4) . ?
C00D C00H 1.396(4) . ?
C00D C00L 1.388(4) . ?
C00E C00I 1.408(4) . ?
C00E C00S 1.515(4) 2_656 ?
C00E C011 1.386(4) . ?
C00F C00U 1.519(4) . ?
C00F C00Y 1.390(4) . ?
C00G C00Q 1.395(4) . ?
C00H C00K 1.387(4) . ?
C00H C00U 1.527(4) . ?
C00I C00X 1.401(4) . ?
C00J H00J 0.9500 . ?
C00J C00O 1.393(4) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.403(4) . ?
C00L C00M 1.396(4) . ?
C00L C00S 1.515(4) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.385(4) . ?
C00N C013 1.542(4) . ?
C00O C00R 1.392(4) . ?
C00O C019 1.541(4) . ?
C00P C00B 1.522(4) 2_656 ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00Q C00R 1.395(4) . ?
C00Q C00V 1.520(4) . ?
C00R H00R 0.9500 . ?
C00S C00E 1.515(4) 2_656 ?
C00S H00C 0.9900 . ?
C00S H00D 0.9900 . ?
C00T C00W 1.391(4) . ?
C00T C011 1.389(4) . ?
C00T C01B 1.537(4) . ?
C00U H00E 0.9900 . ?
C00U H00F 0.9900 . ?
C00V H00G 0.9900 . ?
C00V H00H 0.9900 . ?
C00V C00X 1.521(4) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.396(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C017 1.396(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C017 1.387(4) . ?
C010 C1A 1.3900 . ?
C010 C16 1.3900 . ?
C010 C0 1.390(5) . ?
C010 C014 1.492(4) . ?
C010 C1 1.399(5) . ?
C1A H1A 0.9500 . ?
C1A C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 C17 1.3900 . ?
C18 C7AA 1.443(16) . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C011 H011 0.9500 . ?
C0 H0 0.9500 . ?
C0 C4 1.382(5) . ?
C013 C01F 1.527(4) . ?
C013 C01G 1.530(4) . ?
C013 C01I 1.517(4) . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?
C1 H1 0.9500 . ?
C1 C2 1.389(5) . ?
C2 H2 0.9500 . ?
C2 C5 1.383(5) . ?
C017 C6 1.559(12) . ?
C017 C12 1.524(12) . ?
C3 C4AA 1.3900 . ?
C3 C10 1.3900 . ?
C3 C01A 1.543(6) . ?
C4AA H4AA 0.9500 . ?
C4AA C5AA 1.3900 . ?
C5AA H5AA 0.9500 . ?
C5AA C2AA 1.3900 . ?
C2AA C3AA 1.3900 . ?
C2AA C6AA 1.500(10) . ?
C3AA H3AA 0.9500 . ?
C3AA C10 1.3900 . ?
C10 H10 0.9500 . ?
C019 C01T 1.502(5) . ?
C019 C01U 1.511(5) . ?
C019 C01V 1.561(5) . ?
C01A H01E 0.9900 . ?
C01A H01F 0.9900 . ?
C01A H01C 0.9900 . ?
C01A H01D 0.9900 . ?
C01A C15 1.485(5) . ?
C01B C01Q 1.550(5) . ?
C01B C01R 1.509(5) . ?
C01B C01X 1.505(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(5) . ?
C5 C01O 1.468(5) . ?
C01F H01G 0.9800 . ?
C01F H01H 0.9800 . ?
C01F H01I 0.9800 . ?
C01G H01J 0.9800 . ?
C01G H01K 0.9800 . ?
C01G H01L 0.9800 . ?
C01H H01M 0.9500 . ?
C01H C01M 1.376(6) . ?
C01H C15 1.387(6) . ?
C01I H01N 0.9800 . ?
C01I H01O 0.9800 . ?
C01I H01P 0.9800 . ?
C01J C01M 1.375(6) . ?
C01J C01N 1.477(5) . ?
C01J C01Y 1.389(6) . ?
C6 C01Z 1.511(10) . ?
C6 C020 1.552(10) . ?
C6 C7 1.522(11) . ?
C01M H01Q 0.9500 . ?
C01N H01R 0.9500 . ?
C01N C01O 1.347(6) . ?
C01O H01S 0.9500 . ?
C01Q H01T 0.9800 . ?
C01Q H01U 0.9800 . ?
C01Q H01V 0.9800 . ?
C01R H01W 0.9800 . ?
C01R H01X 0.9800 . ?
C01R H01Y 0.9800 . ?
C01T H01Z 0.9800 . ?
C01T H 0.9800 . ?
C01T HA 0.9800 . ?
C01U H01 0.9800 . ?
C01U HB 0.9800 . ?
C01U HC 0.9800 . ?
C01V H0AA 0.9800 . ?
C01V HD 0.9800 . ?
C01V HE 0.9800 . ?
C01W H1AA 0.9500 . ?
C01W C01Y 1.395(6) . ?
C01W C15 1.373(6) . ?
C01X H2AA 0.9800 . ?
C01X HF 0.9800 . ?
C01X HG 0.9800 . ?
C01Y H6AA 0.9500 . ?
C01Z H7AA 0.9800 . ?
C01Z HH 0.9800 . ?
C01Z HI 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C12 1.563(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C12 1.495(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.540(11) . ?
C7AA H7AB 0.9500 . ?
C7AA C6AA 1.26(2) . ?
C6AA H6AB 0.9500 . ?
Cl1 C0AA 1.69(5) . ?
Cl0A C0AA 1.73(5) . ?
C0AA H0AB 0.9900 . ?
C0AA H0AC 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00D O003 C014 110.50(19) . . ?
C00G O004 C01A 110.8(2) . . ?
C00A O005 H005 109.5 . . ?
C00I O007 H007 109.5 . . ?
O005 C00A C00C 115.7(2) . . ?
O005 C00A C00F 123.9(2) . . ?
C00F C00A C00C 120.4(2) . . ?
C00G C00B C00J 117.5(2) . . ?
C00G C00B C00P 122.2(2) . 2_656 ?
C00J C00B C00P 120.3(2) . 2_656 ?
C00A C00C C00P 120.2(2) . . ?
C00A C00C C00Z 118.8(2) . . ?
C00Z C00C C00P 120.9(2) . . ?
C00H C00D O003 118.5(2) . . ?
C00L C00D O003 119.7(2) . . ?
C00L C00D C00H 121.9(2) . . ?
C00I C00E C00S 120.0(2) . 2_656 ?
C011 C00E C00I 118.7(3) . . ?
C011 C00E C00S 121.1(2) . 2_656 ?
C00A C00F C00U 121.6(2) . . ?
C00Y C00F C00A 118.7(3) . . ?
C00Y C00F C00U 119.6(2) . . ?
C00B C00G O004 120.2(2) . . ?
C00B C00G C00Q 121.9(2) . . ?
C00Q C00G O004 117.9(2) . . ?
C00D C00H C00U 121.2(2) . . ?
C00K C00H C00D 118.2(2) . . ?
C00K C00H C00U 120.6(2) . . ?
O007 C00I C00E 116.0(2) . . ?
O007 C00I C00X 124.1(2) . . ?
C00X C00I C00E 120.0(2) . . ?
C00B C00J H00J 118.6 . . ?
C00O C00J C00B 122.7(2) . . ?
C00O C00J H00J 118.6 . . ?
C00H C00K H00K 119.0 . . ?
C00H C00K C00N 122.0(2) . . ?
C00N C00K H00K 119.0 . . ?
C00D C00L C00M 117.7(2) . . ?
C00D C00L C00S 122.1(2) . . ?
C00M C00L C00S 120.1(2) . . ?
C00L C00M H00M 118.6 . . ?
C00N C00M C00L 122.8(2) . . ?
C00N C00M H00M 118.6 . . ?
C00K C00N C013 121.2(2) . . ?
C00M C00N C00K 117.3(2) . . ?
C00M C00N C013 121.5(2) . . ?
C00J C00O C019 120.4(2) . . ?
C00R C00O C00J 117.4(2) . . ?
C00R C00O C019 122.1(2) . . ?
C00B C00P H00A 109.3 2_656 . ?
C00B C00P H00B 109.3 2_656 . ?
C00C C00P C00B 111.6(2) . 2_656 ?
C00C C00P H00A 109.3 . . ?
C00C C00P H00B 109.3 . . ?
H00A C00P H00B 108.0 . . ?
C00G C00Q C00V 121.3(2) . . ?
C00R C00Q C00G 118.1(2) . . ?
C00R C00Q C00V 120.7(2) . . ?
C00O C00R C00Q 122.0(3) . . ?
C00O C00R H00R 119.0 . . ?
C00Q C00R H00R 119.0 . . ?
C00E C00S C00L 110.2(2) 2_656 . ?
C00E C00S H00C 109.6 2_656 . ?
C00E C00S H00D 109.6 2_656 . ?
C00L C00S H00C 109.6 . . ?
C00L C00S H00D 109.6 . . ?
H00C C00S H00D 108.1 . . ?
C00W C00T C01B 122.7(3) . . ?
C011 C00T C00W 116.8(3) . . ?
C011 C00T C01B 120.6(3) . . ?
C00F C00U C00H 112.5(2) . . ?
C00F C00U H00E 109.1 . . ?
C00F C00U H00F 109.1 . . ?
C00H C00U H00E 109.1 . . ?
C00H C00U H00F 109.1 . . ?
H00E C00U H00F 107.8 . . ?
C00Q C00V H00G 109.0 . . ?
C00Q C00V H00H 109.0 . . ?
C00Q C00V C00X 112.8(2) . . ?
H00G C00V H00H 107.8 . . ?
C00X C00V H00G 109.0 . . ?
C00X C00V H00H 109.0 . . ?
C00T C00W H00W 118.6 . . ?
C00T C00W C00X 122.8(3) . . ?
C00X C00W H00W 118.6 . . ?
C00I C00X C00V 121.8(2) . . ?
C00W C00X C00I 118.6(3) . . ?
C00W C00X C00V 119.6(2) . . ?
C00F C00Y H00Y 118.6 . . ?
C00F C00Y C017 122.8(3) . . ?
C017 C00Y H00Y 118.6 . . ?
C00C C00Z H00Z 118.7 . . ?
C017 C00Z C00C 122.7(3) . . ?
C017 C00Z H00Z 118.7 . . ?
C1A C010 C16 120.0 . . ?
C1A C010 C014 112.3(3) . . ?
C16 C010 C014 127.5(3) . . ?
C0 C010 C014 119.8(3) . . ?
C0 C010 C1 117.8(3) . . ?
C1 C010 C014 122.2(3) . . ?
C010 C1A H1A 120.0 . . ?
C010 C1A C19 120.0 . . ?
C19 C1A H1A 120.0 . . ?
C1A C19 H19 120.0 . . ?
C18 C19 C1A 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C7AA 118.3(9) . . ?
C17 C18 C7AA 121.7(9) . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C010 C16 H16 120.0 . . ?
C17 C16 C010 120.0 . . ?
C17 C16 H16 120.0 . . ?
C00E C011 C00T 123.1(3) . . ?
C00E C011 H011 118.5 . . ?
C00T C011 H011 118.5 . . ?
C010 C0 H0 119.7 . . ?
C4 C0 C010 120.6(3) . . ?
C4 C0 H0 119.7 . . ?
C01F C013 C00N 107.9(2) . . ?
C01F C013 C01G 109.2(3) . . ?
C01G C013 C00N 111.1(2) . . ?
C01I C013 C00N 111.7(2) . . ?
C01I C013 C01F 109.3(3) . . ?
C01I C013 C01G 107.6(3) . . ?
O003 C014 C010 110.4(2) . . ?
O003 C014 H01A 109.6 . . ?
O003 C014 H01B 109.6 . . ?
C010 C014 H01A 109.6 . . ?
C010 C014 H01B 109.6 . . ?
H01A C014 H01B 108.1 . . ?
C010 C1 H1 119.5 . . ?
C2 C1 C010 121.1(4) . . ?
C2 C1 H1 119.5 . . ?
C1 C2 H2 119.3 . . ?
C5 C2 C1 121.4(3) . . ?
C5 C2 H2 119.3 . . ?
C00Y C017 C6 126.0(4) . . ?
C00Y C017 C12 117.1(4) . . ?
C00Z C017 C00Y 116.6(3) . . ?
C00Z C017 C6 117.2(4) . . ?
C00Z C017 C12 126.3(4) . . ?
C4AA C3 C10 120.0 . . ?
C4AA C3 C01A 121.6(6) . . ?
C10 C3 C01A 118.4(6) . . ?
C3 C4AA H4AA 120.0 . . ?
C3 C4AA C5AA 120.0 . . ?
C5AA C4AA H4AA 120.0 . . ?
C4AA C5AA H5AA 120.0 . . ?
C2AA C5AA C4AA 120.0 . . ?
C2AA C5AA H5AA 120.0 . . ?
C5AA C2AA C6AA 111.7(9) . . ?
C3AA C2AA C5AA 120.0 . . ?
C3AA C2AA C6AA 128.3(9) . . ?
C2AA C3AA H3AA 120.0 . . ?
C10 C3AA C2AA 120.0 . . ?
C10 C3AA H3AA 120.0 . . ?
C3 C10 H10 120.0 . . ?
C3AA C10 C3 120.0 . . ?
C3AA C10 H10 120.0 . . ?
C00O C019 C01V 106.9(3) . . ?
C01T C019 C00O 111.5(3) . . ?
C01T C019 C01U 113.1(4) . . ?
C01T C019 C01V 106.4(4) . . ?
C01U C019 C00O 112.5(3) . . ?
C01U C019 C01V 105.9(3) . . ?
O004 C01A C3 107.6(5) . . ?
O004 C01A H01E 110.2 . . ?
O004 C01A H01F 110.2 . . ?
O004 C01A H01C 109.2 . . ?
O004 C01A H01D 109.2 . . ?
O004 C01A C15 112.0(3) . . ?
C3 C01A H01E 110.2 . . ?
C3 C01A H01F 110.2 . . ?
H01E C01A H01F 108.5 . . ?
H01C C01A H01D 107.9 . . ?
C15 C01A H01C 109.2 . . ?
C15 C01A H01D 109.2 . . ?
C00T C01B C01Q 108.5(3) . . ?
C01R C01B C00T 109.6(3) . . ?
C01R C01B C01Q 108.4(3) . . ?
C01X C01B C00T 112.7(3) . . ?
C01X C01B C01Q 107.1(4) . . ?
C01X C01B C01R 110.5(4) . . ?
C0 C4 H4 119.1 . . ?
C0 C4 C5 121.9(4) . . ?
C5 C4 H4 119.1 . . ?
C2 C5 C4 117.2(3) . . ?
C2 C5 C01O 122.1(4) . . ?
C4 C5 C01O 120.7(4) . . ?
C013 C01F H01G 109.5 . . ?
C013 C01F H01H 109.5 . . ?
C013 C01F H01I 109.5 . . ?
H01G C01F H01H 109.5 . . ?
H01G C01F H01I 109.5 . . ?
H01H C01F H01I 109.5 . . ?
C013 C01G H01J 109.5 . . ?
C013 C01G H01K 109.5 . . ?
C013 C01G H01L 109.5 . . ?
H01J C01G H01K 109.5 . . ?
H01J C01G H01L 109.5 . . ?
H01K C01G H01L 109.5 . . ?
C01M C01H H01M 119.9 . . ?
C01M C01H C15 120.2(4) . . ?
C15 C01H H01M 119.9 . . ?
C013 C01I H01N 109.5 . . ?
C013 C01I H01O 109.5 . . ?
C013 C01I H01P 109.5 . . ?
H01N C01I H01O 109.5 . . ?
H01N C01I H01P 109.5 . . ?
H01O C01I H01P 109.5 . . ?
C01M C01J C01N 119.7(4) . . ?
C01M C01J C01Y 118.2(4) . . ?
C01Y C01J C01N 121.9(4) . . ?
C01Z C6 C017 111.4(7) . . ?
C01Z C6 C020 108.1(8) . . ?
C01Z C6 C7 109.6(8) . . ?
C020 C6 C017 111.4(7) . . ?
C7 C6 C017 110.4(7) . . ?
C7 C6 C020 105.7(7) . . ?
C01H C01M H01Q 119.3 . . ?
C01J C01M C01H 121.4(4) . . ?
C01J C01M H01Q 119.3 . . ?
C01J C01N H01R 115.8 . . ?
C01O C01N C01J 128.3(4) . . ?
C01O C01N H01R 115.8 . . ?
C5 C01O H01S 117.2 . . ?
C01N C01O C5 125.6(4) . . ?
C01N C01O H01S 117.2 . . ?
C01B C01Q H01T 109.5 . . ?
C01B C01Q H01U 109.5 . . ?
C01B C01Q H01V 109.5 . . ?
H01T C01Q H01U 109.5 . . ?
H01T C01Q H01V 109.5 . . ?
H01U C01Q H01V 109.5 . . ?
C01B C01R H01W 109.5 . . ?
C01B C01R H01X 109.5 . . ?
C01B C01R H01Y 109.5 . . ?
H01W C01R H01X 109.5 . . ?
H01W C01R H01Y 109.5 . . ?
H01X C01R H01Y 109.5 . . ?
C019 C01T H01Z 109.5 . . ?
C019 C01T H 109.5 . . ?
C019 C01T HA 109.5 . . ?
H01Z C01T H 109.5 . . ?
H01Z C01T HA 109.5 . . ?
H C01T HA 109.5 . . ?
C019 C01U H01 109.5 . . ?
C019 C01U HB 109.5 . . ?
C019 C01U HC 109.5 . . ?
H01 C01U HB 109.5 . . ?
H01 C01U HC 109.5 . . ?
HB C01U HC 109.5 . . ?
C019 C01V H0AA 109.5 . . ?
C019 C01V HD 109.5 . . ?
C019 C01V HE 109.5 . . ?
H0AA C01V HD 109.5 . . ?
H0AA C01V HE 109.5 . . ?
HD C01V HE 109.5 . . ?
C01Y C01W H1AA 120.1 . . ?
C15 C01W H1AA 120.1 . . ?
C15 C01W C01Y 119.8(4) . . ?
C01B C01X H2AA 109.5 . . ?
C01B C01X HF 109.5 . . ?
C01B C01X HG 109.5 . . ?
H2AA C01X HF 109.5 . . ?
H2AA C01X HG 109.5 . . ?
HF C01X HG 109.5 . . ?
C01J C01Y C01W 120.9(4) . . ?
C01J C01Y H6AA 119.5 . . ?
C01W C01Y H6AA 119.5 . . ?
C6 C01Z H7AA 109.5 . . ?
C6 C01Z HH 109.5 . . ?
C6 C01Z HI 109.5 . . ?
H7AA C01Z HH 109.5 . . ?
H7AA C01Z HI 109.5 . . ?
HH C01Z HI 109.5 . . ?
C6 C020 H02A 109.5 . . ?
C6 C020 H02B 109.5 . . ?
C6 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C8 H8A 109.5 . . ?
C12 C8 H8B 109.5 . . ?
C12 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C017 C12 C8 110.7(7) . . ?
C017 C12 C11 108.1(7) . . ?
C9 C12 C017 110.1(7) . . ?
C9 C12 C8 109.1(8) . . ?
C9 C12 C11 111.9(8) . . ?
C11 C12 C8 107.0(8) . . ?
C18 C7AA H7AB 113.1 . . ?
C6AA C7AA C18 133.7(16) . . ?
C6AA C7AA H7AB 113.1 . . ?
C2AA C6AA H6AB 118.2 . . ?
C7AA C6AA C2AA 123.6(15) . . ?
C7AA C6AA H6AB 118.2 . . ?
C01H C15 C01A 118.5(4) . . ?
C01W C15 C01A 121.9(4) . . ?
C01W C15 C01H 119.5(4) . . ?
Cl1 C0AA Cl0A 115(3) . . ?
Cl1 C0AA H0AB 108.5 . . ?
Cl1 C0AA H0AC 108.5 . . ?
Cl0A C0AA H0AB 108.5 . . ?
Cl0A C0AA H0AC 108.5 . . ?
H0AB C0AA H0AC 107.5 . . ?

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
O003 C00D C00H C00K 176.4(2) . . . . ?
O003 C00D C00H C00U -6.0(4) . . . . ?
O003 C00D C00L C00M -175.2(2) . . . . ?
O003 C00D C00L C00S 8.6(4) . . . . ?
O004 C00G C00Q C00R 173.9(2) . . . . ?
O004 C00G C00Q C00V -7.3(4) . . . . ?
O004 C01A C15 C01H -141.2(4) . . . . ?
O004 C01A C15 C01W 41.6(6) . . . . ?
O005 C00A C00C C00P -4.0(3) . . . . ?
O005 C00A C00C C00Z 179.9(2) . . . . ?
O005 C00A C00F C00U 2.1(4) . . . . ?
O005 C00A C00F C00Y 179.8(2) . . . . ?
O007 C00I C00X C00V 1.5(4) . . . . ?
O007 C00I C00X C00W -178.7(2) . . . . ?
C00A C00C C00P C00B -83.8(3) . . . 2_656 ?
C00A C00C C00Z C017 0.5(4) . . . . ?
C00A C00F C00U C00H 74.5(3) . . . . ?
C00A C00F C00Y C017 0.3(4) . . . . ?
C00B C00G C00Q C00R -5.2(4) . . . . ?
C00B C00G C00Q C00V 173.6(2) . . . . ?
C00B C00J C00O C00R -3.8(4) . . . . ?
C00B C00J C00O C019 173.3(3) . . . . ?
C00C C00A C00F C00U -178.4(2) . . . . ?
C00C C00A C00F C00Y -0.7(4) . . . . ?
C00C C00Z C017 C00Y -0.9(4) . . . . ?
C00C C00Z C017 C6 173.8(5) . . . . ?
C00C C00Z C017 C12 -178.3(5) . . . . ?
C00D O003 C014 C010 -176.8(2) . . . . ?
C00D C00H C00K C00N -0.5(4) . . . . ?
C00D C00H C00U C00F -98.1(3) . . . . ?
C00D C00L C00M C00N -1.9(4) . . . . ?
C00D C00L C00S C00E 108.5(3) . . . 2_656 ?
C00E C00I C00X C00V -178.9(2) . . . . ?
C00E C00I C00X C00W 0.9(4) . . . . ?
C00F C00A C00C C00P 176.5(2) . . . . ?
C00F C00A C00C C00Z 0.4(4) . . . . ?
C00F C00Y C017 C00Z 0.5(4) . . . . ?
C00F C00Y C017 C6 -173.6(5) . . . . ?
C00F C00Y C017 C12 178.1(5) . . . . ?
C00G O004 C01A C3 165.5(5) . . . . ?
C00G O004 C01A C15 155.6(3) . . . . ?
C00G C00B C00J C00O -1.2(4) . . . . ?
C00G C00Q C00R C00O -0.1(4) . . . . ?
C00G C00Q C00V C00X -95.2(3) . . . . ?
C00H C00D C00L C00M 4.9(4) . . . . ?
C00H C00D C00L C00S -171.4(2) . . . . ?
C00H C00K C00N C00M 3.2(4) . . . . ?
C00H C00K C00N C013 -174.4(2) . . . . ?
C00I C00E C011 C00T 1.2(4) . . . . ?
C00J C00B C00G O004 -173.3(2) . . . . ?
C00J C00B C00G C00Q 5.9(4) . . . . ?
C00J C00O C00R C00Q 4.5(4) . . . . ?
C00J C00O C019 C01T 43.7(4) . . . . ?
C00J C00O C019 C01U 171.9(3) . . . . ?
C00J C00O C019 C01V -72.2(4) . . . . ?
C00K C00H C00U C00F 79.4(3) . . . . ?
C00K C00N C013 C01F 82.1(3) . . . . ?
C00K C00N C013 C01G -37.6(4) . . . . ?
C00K C00N C013 C01I -157.8(3) . . . . ?
C00L C00D C00H C00K -3.7(4) . . . . ?
C00L C00D C00H C00U 173.9(2) . . . . ?
C00L C00M C00N C00K -2.0(4) . . . . ?
C00L C00M C00N C013 175.6(2) . . . . ?
C00M C00L C00S C00E -67.7(3) . . . 2_656 ?
C00M C00N C013 C01F -95.4(3) . . . . ?
C00M C00N C013 C01G 144.9(3) . . . . ?
C00M C00N C013 C01I 24.7(4) . . . . ?
C00P C00B C00G O004 9.2(4) 2_656 . . . ?
C00P C00B C00G C00Q -171.7(2) 2_656 . . . ?
C00P C00B C00J C00O 176.3(2) 2_656 . . . ?
C00P C00C C00Z C017 -175.6(3) . . . . ?
C00Q C00V C00X C00I 77.5(3) . . . . ?
C00Q C00V C00X C00W -102.4(3) . . . . ?
C00R C00O C019 C01T -139.3(4) . . . . ?
C00R C00O C019 C01U -11.1(5) . . . . ?
C00R C00O C019 C01V 104.7(3) . . . . ?
C00R C00Q C00V C00X 83.6(3) . . . . ?
C00S C00E C00I O007 -6.2(3) 2_656 . . . ?
C00S C00E C00I C00X 174.1(2) 2_656 . . . ?
C00S C00E C011 C00T -174.5(2) 2_656 . . . ?
C00S C00L C00M C00N 174.4(2) . . . . ?
C00T C00W C00X C00I 0.2(4) . . . . ?
C00T C00W C00X C00V -180.0(3) . . . . ?
C00U C00F C00Y C017 178.0(3) . . . . ?
C00U C00H C00K C00N -178.1(2) . . . . ?
C00V C00Q C00R C00O -178.9(2) . . . . ?
C00W C00T C011 C00E -0.1(4) . . . . ?
C00W C00T C01B C01Q 117.4(3) . . . . ?
C00W C00T C01B C01R -124.4(4) . . . . ?
C00W C00T C01B C01X -1.0(5) . . . . ?
C00Y C00F C00U C00H -103.2(3) . . . . ?
C00Y C017 C6 C01Z 1.2(10) . . . . ?
C00Y C017 C6 C020 121.9(6) . . . . ?
C00Y C017 C6 C7 -120.9(6) . . . . ?
C00Y C017 C12 C8 -66.0(7) . . . . ?
C00Y C017 C12 C9 173.4(6) . . . . ?
C00Y C017 C12 C11 50.9(8) . . . . ?
C00Z C00C C00P C00B 92.3(3) . . . 2_656 ?
C00Z C017 C6 C01Z -172.9(6) . . . . ?
C00Z C017 C6 C020 -52.1(8) . . . . ?
C00Z C017 C6 C7 65.0(7) . . . . ?
C00Z C017 C12 C8 111.4(6) . . . . ?
C00Z C017 C12 C9 -9.3(10) . . . . ?
C00Z C017 C12 C11 -131.8(6) . . . . ?
C010 C1A C19 C18 0.0 . . . . ?
C010 C0 C4 C5 -0.5(6) . . . . ?
C010 C1 C2 C5 -0.1(6) . . . . ?
C1A C010 C16 C17 0.0 . . . . ?
C1A C010 C014 O003 -135.8(5) . . . . ?
C1A C19 C18 C17 0.0 . . . . ?
C1A C19 C18 C7AA -179.8(11) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C19 C18 C7AA C6AA 168.6(17) . . . . ?
C18 C17 C16 C010 0.0 . . . . ?
C18 C7AA C6AA C2AA -175.8(14) . . . . ?
C17 C18 C7AA C6AA -11(2) . . . . ?
C16 C010 C1A C19 0.0 . . . . ?
C16 C010 C014 O003 48.8(6) . . . . ?
C011 C00E C00I O007 178.0(2) . . . . ?
C011 C00E C00I C00X -1.6(4) . . . . ?
C011 C00T C00W C00X -0.6(4) . . . . ?
C011 C00T C01B C01Q -61.7(4) . . . . ?
C011 C00T C01B C01R 56.4(4) . . . . ?
C011 C00T C01B C01X 179.9(4) . . . . ?
C0 C010 C014 O003 50.0(4) . . . . ?
C0 C010 C1 C2 1.3(5) . . . . ?
C0 C4 C5 C2 1.7(6) . . . . ?
C0 C4 C5 C01O -179.7(4) . . . . ?
C014 O003 C00D C00H -92.7(3) . . . . ?
C014 O003 C00D C00L 87.4(3) . . . . ?
C014 C010 C1A C19 -175.8(3) . . . . ?
C014 C010 C16 C17 175.1(4) . . . . ?
C014 C010 C0 C4 175.8(3) . . . . ?
C014 C010 C1 C2 -175.4(3) . . . . ?
C1 C010 C0 C4 -1.0(5) . . . . ?
C1 C010 C014 O003 -133.3(3) . . . . ?
C1 C2 C5 C4 -1.4(6) . . . . ?
C1 C2 C5 C01O -180.0(4) . . . . ?
C2 C5 C01O C01N -14.5(7) . . . . ?
C3 C4AA C5AA C2AA 0.0 . . . . ?
C4AA C3 C10 C3AA 0.0 . . . . ?
C4AA C3 C01A O004 55.8(7) . . . . ?
C4AA C5AA C2AA C3AA 0.0 . . . . ?
C4AA C5AA C2AA C6AA -179.1(10) . . . . ?
C5AA C2AA C3AA C10 0.0 . . . . ?
C5AA C2AA C6AA C7AA 160.8(15) . . . . ?
C2AA C3AA C10 C3 0.0 . . . . ?
C3AA C2AA C6AA C7AA -18(2) . . . . ?
C10 C3 C4AA C5AA 0.0 . . . . ?
C10 C3 C01A O004 -126.5(5) . . . . ?
C019 C00O C00R C00Q -172.6(3) . . . . ?
C01A O004 C00G C00B 90.8(3) . . . . ?
C01A O004 C00G C00Q -88.4(3) . . . . ?
C01A C3 C4AA C5AA 177.7(9) . . . . ?
C01A C3 C10 C3AA -177.7(9) . . . . ?
C01B C00T C00W C00X -179.8(3) . . . . ?
C01B C00T C011 C00E 179.1(3) . . . . ?
C4 C5 C01O C01N 166.9(4) . . . . ?
C01J C01N C01O C5 172.8(4) . . . . ?
C01M C01H C15 C01A -176.0(4) . . . . ?
C01M C01H C15 C01W 1.2(7) . . . . ?
C01M C01J C01N C01O -169.7(4) . . . . ?
C01M C01J C01Y C01W 0.5(7) . . . . ?
C01N C01J C01M C01H 173.8(4) . . . . ?
C01N C01J C01Y C01W -174.7(4) . . . . ?
C01Y C01J C01M C01H -1.5(7) . . . . ?
C01Y C01J C01N C01O 5.4(7) . . . . ?
C01Y C01W C15 C01A 175.0(4) . . . . ?
C01Y C01W C15 C01H -2.2(7) . . . . ?
C7AA C18 C17 C16 179.8(11) . . . . ?
C6AA C2AA C3AA C10 178.9(12) . . . . ?
C15 C01H C01M C01J 0.6(7) . . . . ?
C15 C01W C01Y C01J 1.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_li94new
_database_code_depnum_ccdc_archive 'CCDC 2225308'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-12-08 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C160 H172 N12 O8'
_chemical_formula_sum            'C160 H172 N12 O8'
_chemical_formula_weight         2391.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   29.4689(11)
_cell_length_b                   24.4754(9)
_cell_length_c                   20.8841(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.4950(10)
_cell_angle_gamma                90
_cell_volume                     15034.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9030
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1582 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.8588.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5120
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            222364
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.802
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18390
_reflns_number_total             26610
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1600
_refine_ls_number_reflns         26610
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²+15.7212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2092
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C054 = C5-C15
 1.49 with sigma of 0.01
 N2A-C054 = N2B-C15
 1.45 with sigma of 0.01
 N0-C034 \\sim N1-C034
 with sigma of 0.01
 C14A-C034 \\sim C14B-C034
 with sigma of 0.02
 C20-C02G \\sim C1E-C02G \\sim C1F-C02G \\sim C21-C02G \\sim C1D-C02G \\sim
C19-C02G
 with sigma of 0.01
 C17-C02U \\sim C1B-C02U \\sim C1C-C02U \\sim C18-C02U \\sim C1A-C02U \\sim
C02U-C0
 with sigma of 0.01
 N3B-N0 \\sim N3A-N1
 with sigma of 0.02
 N3B-N2A \\sim N3A-N2B
 with sigma of 0.02
 N2A-C14A \\sim N2B-C14B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C04Z \\sim C04U \\sim C04N \\sim C045 \\sim C04M: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.005 within 2A
Uanis(C21) = Uanis(C1F) = Uanis(C20) = Uanis(C1E) = Uanis(C19) = Uanis(C1D)
Uanis(C0) = Uanis(C1A) = Uanis(C18) = Uanis(C1C) = Uanis(C1B) = Uanis(C17)
Uanis(C14A) = Uanis(C14B) = Uanis(N1) = Uanis(N0) = Uanis(N3B) = Uanis(N3A) =
Uanis(N2A) = Uanis(N2B)
Uanis(C054) = Uanis(C15) = Uanis(C5) = Uanis(C23) = Uanis(C7) = Uanis(C2) =
Uanis(C12) = Uanis(C13) = Uanis(C1H) = Uanis(C6) = Uanis(C22) = Uanis(C1G) =
Uanis(C4) = Uanis(C3)
4. Others
 Fixed Sof: N0(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C17(0.5) H17A(0.5)
 H17B(0.5) H17C(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C0(0.5) H0A(0.5) H0B(0.5) H0C(0.5) C21(0.5) H21A(0.5)
 H21B(0.5) H21C(0.5) C23(0.5) C6(0.5) H6A(0.5) C22(0.5) H22(0.5) C12(0.5)
 H12A(0.5) C2(0.5) H2A(0.5) C7(0.5) H7A(0.5) C054(0.5) H05A(0.5) H05B(0.5)
 C5(0.5) C1H(0.5) H1H(0.5) C13(0.5) H13(0.5) C1G(0.5) H1G(0.5) C4(0.5) H4A(0.5)
 C3(0.5) H3A(0.5) C15(0.5) H15A(0.5) H15B(0.5) C14B(0.5) H14B(0.5) N2B(0.5)
 N3B(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5)
 H1BC(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) H1CC(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5)
 H1DC(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5) H1EC(0.5) C1F(0.5) H1FA(0.5) H1FB(0.5)
 H1FC(0.5) N1(0.5) N3A(0.5) N2A(0.5) C14A(0.5) H14A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C00W(H00A,H00B), C01B(H01A,H01B), C01C(H01C,H01D), C01G(H01E,H01F), C01K(H01G,
 H01H), C020(H02A,H02B), C021(H02C,H02D), C023(H02E,H02F), C026(H02G,H02H),
 C02J(H02K,H02L), C02N(H02T,H02U), C02T(H02Z,HB), C02V(H02,HC), C03Q(H03,HG),
 C03Y(H7,HN), C041(H04A,H04B), C044(H04F,H04G), C047(H04H,H04I), C04D(H04Q,
 H04R), C054(H05A,H05B), C15(H15A,H15B)
5.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00L(H00L), C00P(H00P), C00T(H00T), C00U(H00U),
 C010(H010), C011(H011), C01I(H01I), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01U(H01U), C01W(H01W), C01Z(H01Z), C024(H024), C027(H027), C02F(H02I),
 C02I(H02J), C02M(H02S), C02W(H1), C030(H030), C033(H033), C036(H036),
 C038(H038), C039(H039), C03A(H03G), C03B(H03H), C03C(H03I), C03D(H03J),
 C03E(H03K), C03F(H03L), C03H(H03P), C03I(H03Q), C03J(H03R), C03K(H03S),
 C03M(H03W), C03O(H03Z), C03X(H6), C040(H040), C042(H042), C045(H045),
 C046(H046), C04C(H04P), C04J(H04V), C04L(H04W), C04M(H04X), C04N(H04Y),
 C04O(H04Z), C04Q(H04), C04R(H9), C04T(H10), C04U(H11), C04Z(H12), C6(H6A),
 C22(H22), C12(H12A), C2(H2A), C7(H7A), C1H(H1H), C13(H13), C1G(H1G), C4(H4A),
 C3(H3A), C14B(H14B), C14A(H14A)
5.c Fitted hexagon refined as free rotating group:
 C23(C6,C22,C12,C2,C7), C5(C1H,C13,C1G,C4,C3)
5.d Idealised Me refined as rotating group:
 C02K(H02M,H02N,H02O), C02L(H02P,H02Q,H02R), C02O(H02V,H02W,H02X), C02S(H02Y,H,
 HA), C02Y(H2,HD,HE), C031(H03A,H03B,H03C), C035(H03D,H03E,H03F), C03G(H03M,
 H03N,H03O), C03L(H03T,H03U,H03V), C03N(H03X,H03Y,HF), C03R(H3,HH,HI), C03V(H4,
 HJ,HK), C03W(H5,HL,HM), C03Z(H8,HO,HP), C043(H04C,H04D,H04E), C048(H04J,H04K,
 H04L), C04A(H04M,H04N,H04O), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C),
 C04G(H04S,H04T,H04U), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C0(H0A,H0B,
 H0C), C21(H21A,H21B,H21C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,
 H1CB,H1CC), C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.25534(6) 0.64043(7) 0.42429(9) 0.0196(4) Uani 1 1 d . . . . .
O002 O 0.70645(6) 0.72834(8) 0.75416(9) 0.0213(4) Uani 1 1 d . . . . .
O003 O 0.23071(6) 0.64351(8) 0.58763(9) 0.0238(4) Uani 1 1 d . . . . .
O004 O 0.25222(6) 0.73730(8) 0.66462(9) 0.0233(4) Uani 1 1 d . . . . .
O005 O 0.71346(6) 0.62593(8) 0.69472(9) 0.0241(4) Uani 1 1 d . . . . .
O006 O 0.70849(6) 0.62862(8) 0.51435(9) 0.0224(4) Uani 1 1 d . . . . .
O007 O 0.24929(6) 0.75368(8) 0.48836(9) 0.0267(5) Uani 1 1 d . . . . .
O008 O 0.72614(7) 0.73425(8) 0.59837(10) 0.0290(5) Uani 1 1 d . . . . .
N009 N 0.62943(10) 0.49634(11) 0.77692(14) 0.0405(7) Uani 1 1 d . . . . .
N00A N 0.39075(9) 0.72873(11) 0.54722(14) 0.0372(7) Uani 1 1 d . . . . .
N00B N 0.31583(9) 0.55441(11) 0.58955(14) 0.0373(7) Uani 1 1 d . . . . .
C00C C 0.82222(9) 0.68937(11) 0.81010(13) 0.0204(6) Uani 1 1 d . . . . .
H00C H 0.837145 0.661549 0.835129 0.024 Uiso 1 1 calc R U . . .
C00D C 0.78582(9) 0.50441(11) 0.69899(13) 0.0192(6) Uani 1 1 d . . . . .
H00D H 0.795070 0.476637 0.670788 0.023 Uiso 1 1 calc R U . . .
C00E C 0.84829(9) 0.73188(11) 0.78665(13) 0.0188(6) Uani 1 1 d . . . . .
N00F N 0.63817(10) 0.58212(12) 0.79324(14) 0.0432(7) Uani 1 1 d . . . . .
N00G N 0.35991(10) 0.56960(13) 0.67310(14) 0.0428(7) Uani 1 1 d . . . . .
C00H C 0.84908(9) 0.62121(11) 0.55691(13) 0.0192(6) Uani 1 1 d . . . . .
C00I C 0.77549(9) 0.68622(11) 0.79828(12) 0.0185(6) Uani 1 1 d . . . . .
C00J C 0.75573(9) 0.54413(11) 0.67533(13) 0.0185(6) Uani 1 1 d . . . . .
C00K C 0.74213(9) 0.58461(11) 0.71712(13) 0.0198(6) Uani 1 1 d . . . . .
C00L C 0.81972(9) 0.58387(11) 0.58275(13) 0.0198(6) Uani 1 1 d . . . . .
H00L H 0.832215 0.555778 0.609817 0.024 Uiso 1 1 calc R U . . .
C00M C 0.80306(9) 0.50376(11) 0.76288(13) 0.0197(6) Uani 1 1 d . . . . .
C00N C 0.77282(9) 0.58594(11) 0.57063(13) 0.0186(6) Uani 1 1 d . . . . .
C00O C 0.11257(10) 0.63008(12) 0.42481(14) 0.0242(6) Uani 1 1 d . . . . .
C00P C 0.82544(10) 0.76995(11) 0.74681(13) 0.0210(6) Uani 1 1 d . . . . .
H00P H 0.842581 0.797633 0.727453 0.025 Uiso 1 1 calc R U . . .
C00Q C 0.32563(9) 0.60788(11) 0.38689(13) 0.0200(6) Uani 1 1 d . . . . .
C00R C 0.19609(10) 0.59546(12) 0.66976(14) 0.0241(6) Uani 1 1 d . . . . .
C00S C 0.20795(9) 0.63636(11) 0.42359(13) 0.0196(6) Uani 1 1 d . . . . .
C00T C 0.14071(10) 0.59204(11) 0.45668(14) 0.0231(6) Uani 1 1 d . . . . .
H00T H 0.127162 0.563034 0.478957 0.028 Uiso 1 1 calc R U . . .
C00U C 0.78990(9) 0.54622(11) 0.80225(14) 0.0209(6) Uani 1 1 d . . . . .
H00U H 0.801596 0.547272 0.845646 0.025 Uiso 1 1 calc R U . . .
C00V C 0.75489(9) 0.62702(11) 0.53009(13) 0.0188(6) Uani 1 1 d . . . . .
C00W C 0.74162(9) 0.54751(11) 0.60439(13) 0.0190(6) Uani 1 1 d . . . . .
H00A H 0.709908 0.560817 0.598749 0.023 Uiso 1 1 calc R U . . .
H00B H 0.742921 0.510668 0.585009 0.023 Uiso 1 1 calc R U . . .
C00X C 0.77852(9) 0.76896(11) 0.73430(13) 0.0202(6) Uani 1 1 d . . . . .
C00Y C 0.76008(9) 0.58722(11) 0.77983(13) 0.0205(6) Uani 1 1 d . . . . .
C00Z C 0.90003(9) 0.61889(12) 0.57554(14) 0.0247(6) Uani 1 1 d . . . . .
C010 C 0.82977(9) 0.66331(11) 0.51985(13) 0.0215(6) Uani 1 1 d . . . . .
H010 H 0.849084 0.690054 0.502899 0.026 Uiso 1 1 calc R U . . .
C011 C 0.34224(10) 0.57321(11) 0.43654(14) 0.0226(6) Uani 1 1 d . . . . .
H011 H 0.321484 0.553250 0.460588 0.027 Uiso 1 1 calc R U . . .
C012 C 0.11027(10) 0.74344(12) 0.65149(14) 0.0248(6) Uani 1 1 d . . . . .
C013 C 0.20315(9) 0.55160(11) 0.56646(14) 0.0219(6) Uani 1 1 d . . . . .
C014 C 0.75389(9) 0.72788(11) 0.76241(13) 0.0190(6) Uani 1 1 d . . . . .
C015 C 0.82723(10) 0.84352(11) 0.54827(14) 0.0236(6) Uani 1 1 d . . . . .
C016 C 0.21127(9) 0.59599(11) 0.60770(14) 0.0208(6) Uani 1 1 d . . . . .
C017 C 0.18027(10) 0.69595(11) 0.68354(13) 0.0218(6) Uani 1 1 d . . . . .
N0 N 0.6384(4) 0.8311(4) 0.5855(4) 0.0433(6) Uani 0.5 1 d D . P A 2
C019 C 0.77630(10) 0.76719(11) 0.51958(14) 0.0235(6) Uani 1 1 d . . . . .
C01A C 0.20492(9) 0.73766(11) 0.65604(13) 0.0212(6) Uani 1 1 d . . . . .
C01B C 0.21560(10) 0.55318(11) 0.49719(14) 0.0224(6) Uani 1 1 d . . . . .
H01A H 0.210753 0.516491 0.478020 0.027 Uiso 1 1 calc R U . . .
H01B H 0.248293 0.562118 0.495840 0.027 Uiso 1 1 calc R U . . .
C01C C 0.27530(9) 0.61391(11) 0.37157(13) 0.0203(6) Uani 1 1 d . . . . .
H01C H 0.269786 0.635868 0.332054 0.024 Uiso 1 1 calc R U . . .
H01D H 0.261323 0.577492 0.364227 0.024 Uiso 1 1 calc R U . . .
N01D N 0.34722(11) 0.53202(13) 0.62872(16) 0.0484(8) Uani 1 1 d . . . . .
C01E C 0.77361(10) 0.81071(11) 0.62427(14) 0.0222(6) Uani 1 1 d . . . . .
C01F C 0.18806(9) 0.59464(11) 0.45735(13) 0.0200(6) Uani 1 1 d . . . . .
C01G C 0.74987(10) 0.63635(11) 0.82092(13) 0.0203(6) Uani 1 1 d . . . . .
H01E H 0.759183 0.628599 0.866362 0.024 Uiso 1 1 calc R U . . .
H01F H 0.716781 0.643781 0.817837 0.024 Uiso 1 1 calc R U . . .
C01H C 0.19004(9) 0.77630(12) 0.40742(14) 0.0228(6) Uani 1 1 d . . . . .
C01I C 0.38813(10) 0.56785(12) 0.45071(15) 0.0256(7) Uani 1 1 d . . . . .
H01I H 0.398501 0.544758 0.485122 0.031 Uiso 1 1 calc R U . . .
C01J C 0.18333(10) 0.77901(11) 0.62065(13) 0.0234(6) Uani 1 1 d . . . . .
C01K C 0.75572(10) 0.81192(11) 0.69063(14) 0.0244(6) Uani 1 1 d . . . . .
H01G H 0.722503 0.805433 0.687274 0.029 Uiso 1 1 calc R U . . .
H01H H 0.761131 0.848547 0.709726 0.029 Uiso 1 1 calc R U . . .
C01L C 0.75775(10) 0.77186(11) 0.57957(14) 0.0241(6) Uani 1 1 d . . . . .
C01M C 0.89883(10) 0.73830(12) 0.80799(14) 0.0239(6) Uani 1 1 d . . . . .
C01N C 0.78283(10) 0.66753(11) 0.50673(13) 0.0211(6) Uani 1 1 d . . . . .
C01O C 0.18094(9) 0.67667(11) 0.39284(13) 0.0201(6) Uani 1 1 d . . . . .
C01P C 0.21086(9) 0.78360(11) 0.46858(14) 0.0224(6) Uani 1 1 d . . . . .
C01Q C 0.18222(10) 0.50561(12) 0.59001(14) 0.0249(6) Uani 1 1 d . . . . .
H01Q H 0.177216 0.475049 0.562444 0.030 Uiso 1 1 calc R U . . .
C01R C 0.15362(10) 0.80964(12) 0.38829(15) 0.0258(7) Uani 1 1 d . . . . .
H01R H 0.139869 0.805648 0.346218 0.031 Uiso 1 1 calc R U . . .
C01S C 0.13320(10) 0.69996(12) 0.68136(13) 0.0230(6) Uani 1 1 d . . . . .
H01S H 0.116234 0.672185 0.700843 0.028 Uiso 1 1 calc R U . . .
N01T N 0.38864(10) 0.78211(12) 0.56318(16) 0.0457(8) Uani 1 1 d . . . . .
C01U C 0.13393(9) 0.67222(12) 0.39342(13) 0.0228(6) Uani 1 1 d . . . . .
H01U H 0.115613 0.699055 0.371479 0.027 Uiso 1 1 calc R U . . .
N01V N 0.35148(11) 0.80215(13) 0.53286(15) 0.0474(8) Uani 1 1 d . . . . .
C01W C 0.80792(10) 0.84628(11) 0.60743(14) 0.0237(6) Uani 1 1 d . . . . .
H01W H 0.818491 0.873325 0.637375 0.028 Uiso 1 1 calc R U . . .
N01X N 0.62588(11) 0.53644(12) 0.82072(15) 0.0482(8) Uani 1 1 d . . . . .
C01Y C 0.19298(10) 0.81928(12) 0.51226(15) 0.0263(7) Uani 1 1 d . . . . .
C01Z C 0.81038(10) 0.80380(11) 0.50526(14) 0.0227(6) Uani 1 1 d . . . . .
H01Z H 0.822711 0.801627 0.464353 0.027 Uiso 1 1 calc R U . . .
C020 C 0.20386(10) 0.64515(12) 0.71203(14) 0.0252(6) Uani 1 1 d . . . . .
H02A H 0.236922 0.652228 0.718089 0.030 Uiso 1 1 calc R U . . .
H02B H 0.192316 0.637656 0.754693 0.030 Uiso 1 1 calc R U . . .
C021 C 0.20139(9) 0.72821(11) 0.36560(14) 0.0220(6) Uani 1 1 d . . . . .
H02C H 0.234783 0.724214 0.364800 0.026 Uiso 1 1 calc R U . . .
H02D H 0.188820 0.734284 0.321126 0.026 Uiso 1 1 calc R U . . .
C022 C 0.64589(10) 0.59770(12) 0.44507(14) 0.0256(7) Uani 1 1 d . . . . .
C023 C 0.27781(9) 0.64486(12) 0.57289(14) 0.0247(6) Uani 1 1 d . . . . .
H02E H 0.289198 0.682580 0.579873 0.030 Uiso 1 1 calc R U . . .
H02F H 0.279594 0.636516 0.526729 0.030 Uiso 1 1 calc R U . . .
C024 C 0.13591(10) 0.78129(12) 0.61978(14) 0.0255(7) Uani 1 1 d . . . . .
H024 H 0.120595 0.809888 0.596553 0.031 Uiso 1 1 calc R U . . .
C025 C 0.16825(10) 0.50245(12) 0.65244(15) 0.0268(7) Uani 1 1 d . . . . .
C026 C 0.76372(10) 0.71968(11) 0.47561(14) 0.0244(6) Uani 1 1 d . . . . .
H02G H 0.776569 0.725206 0.433384 0.029 Uiso 1 1 calc R U . . .
H02H H 0.730245 0.716949 0.468918 0.029 Uiso 1 1 calc R U . . .
C027 C 0.17457(10) 0.54861(13) 0.69079(14) 0.0281(7) Uani 1 1 d . . . . .
H027 H 0.163851 0.548204 0.732772 0.034 Uiso 1 1 calc R U . . .
C028 C 0.63570(10) 0.75378(13) 0.79344(14) 0.0277(7) Uani 1 1 d . . . . .
C029 C 0.83599(10) 0.45800(12) 0.78517(14) 0.0248(6) Uani 1 1 d . . . . .
C02A C 0.30887(10) 0.60696(12) 0.61009(14) 0.0268(7) Uani 1 1 d . . . . .
C02B C 0.13651(11) 0.84902(12) 0.42913(15) 0.0289(7) Uani 1 1 d . . . . .
C02C C 0.42004(10) 0.59556(12) 0.41575(15) 0.0274(7) Uani 1 1 d . . . . .
C02D C 0.86722(10) 0.87991(12) 0.53164(14) 0.0266(7) Uani 1 1 d . . . . .
C02E C 0.64938(10) 0.57139(13) 0.73238(15) 0.0298(7) Uani 1 1 d . . . . .
C02F C 0.15657(11) 0.85210(12) 0.49115(15) 0.0300(7) Uani 1 1 d . . . . .
H02I H 0.144905 0.877644 0.520202 0.036 Uiso 1 1 calc R U . . .
C02G C 0.06057(10) 0.62759(11) 0.42529(14) 0.0305(7) Uani 1 1 d D . . . .
C02H C 0.31591(10) 0.75422(14) 0.73913(16) 0.0323(8) Uani 1 1 d . . . . .
C02I C 0.35707(10) 0.63646(12) 0.35333(15) 0.0274(7) Uani 1 1 d . . . . .
H02J H 0.346603 0.660897 0.320309 0.033 Uiso 1 1 calc R U . . .
C02J C 0.69619(10) 0.59442(13) 0.45980(14) 0.0271(7) Uani 1 1 d . . . . .
H02K H 0.705099 0.556138 0.469353 0.033 Uiso 1 1 calc R U . . .
H02L H 0.712366 0.606741 0.422214 0.033 Uiso 1 1 calc R U . . .
C02K C 0.91866(10) 0.56077(13) 0.56512(16) 0.0315(7) Uani 1 1 d . . . . .
H02M H 0.914355 0.551080 0.519620 0.047 Uiso 1 1 calc R U . . .
H02N H 0.902311 0.534629 0.590782 0.047 Uiso 1 1 calc R U . . .
H02O H 0.951135 0.559739 0.578331 0.047 Uiso 1 1 calc R U . . .
C02L C 0.90169(10) 0.76604(13) 0.87395(15) 0.0313(7) Uani 1 1 d . . . . .
H02P H 0.888224 0.802594 0.870238 0.047 Uiso 1 1 calc R U . . .
H02Q H 0.933614 0.769065 0.889664 0.047 Uiso 1 1 calc R U . . .
H02R H 0.885069 0.744179 0.904107 0.047 Uiso 1 1 calc R U . . .
C02M C 0.46880(10) 0.58827(13) 0.43247(16) 0.0329(7) Uani 1 1 d . . . . .
H02S H 0.476860 0.569440 0.471292 0.039 Uiso 1 1 calc R U . . .
C02N C 0.68624(10) 0.75430(14) 0.80709(15) 0.0297(7) Uani 1 1 d . . . . .
H02T H 0.697313 0.792351 0.811898 0.036 Uiso 1 1 calc R U . . .
H02U H 0.694409 0.734320 0.847372 0.036 Uiso 1 1 calc R U . . .
C02O C 0.92762(10) 0.65900(14) 0.53751(17) 0.0357(8) Uani 1 1 d . . . . .
H02V H 0.960013 0.654780 0.550105 0.054 Uiso 1 1 calc R U . . .
H02W H 0.918076 0.696436 0.546497 0.054 Uiso 1 1 calc R U . . .
H02X H 0.922468 0.651505 0.491548 0.054 Uiso 1 1 calc R U . . .
C02P C 0.55146(10) 0.60148(14) 0.41631(16) 0.0345(8) Uani 1 1 d . . . . .
C02R C 0.40991(11) 0.74320(14) 0.76715(16) 0.0335(8) Uani 1 1 d . . . . .
C02S C 0.92285(10) 0.68275(13) 0.81451(16) 0.0331(7) Uani 1 1 d . . . . .
H02Y H 0.909552 0.661424 0.848392 0.050 Uiso 1 1 calc R U . . .
H H 0.955305 0.688423 0.825526 0.050 Uiso 1 1 calc R U . . .
HA H 0.919009 0.662927 0.773763 0.050 Uiso 1 1 calc R U . . .
C02T C 0.66529(10) 0.61513(13) 0.68969(16) 0.0317(7) Uani 1 1 d . . . . .
H02Z H 0.656478 0.605038 0.644733 0.038 Uiso 1 1 calc R U . . .
HB H 0.649088 0.649341 0.699204 0.038 Uiso 1 1 calc R U . . .
C02U C 0.05904(10) 0.75236(12) 0.65695(14) 0.0332(7) Uani 1 1 d D . . . .
C02V C 0.21003(11) 0.81994(12) 0.58225(14) 0.0280(7) Uani 1 1 d . . . . .
H02 H 0.206504 0.857082 0.600044 0.034 Uiso 1 1 calc R U . . .
HC H 0.242739 0.810428 0.585886 0.034 Uiso 1 1 calc R U . . .
C02W C 0.40318(10) 0.63033(13) 0.36664(16) 0.0338(8) Uani 1 1 d . . . . .
H1 H 0.423841 0.649996 0.342115 0.041 Uiso 1 1 calc R U . . .
C02X C 0.14763(12) 0.44885(13) 0.67571(15) 0.0341(8) Uani 1 1 d . . . . .
C02Y C 0.90657(11) 0.63328(15) 0.64695(16) 0.0351(8) Uani 1 1 d . . . . .
H2 H 0.890883 0.606229 0.672223 0.053 Uiso 1 1 calc R U . . .
HD H 0.893920 0.669628 0.654236 0.053 Uiso 1 1 calc R U . . .
HE H 0.939074 0.633188 0.660030 0.053 Uiso 1 1 calc R U . . .
C02Z C 0.54095(11) 0.75517(14) 0.76742(16) 0.0342(8) Uani 1 1 d . . . . .
C030 C 0.45891(11) 0.73699(14) 0.78357(16) 0.0348(8) Uani 1 1 d . . . . .
H030 H 0.467626 0.714362 0.819177 0.042 Uiso 1 1 calc R U . . .
C031 C 0.84989(11) 0.46211(13) 0.85638(15) 0.0328(7) Uani 1 1 d . . . . .
H03A H 0.870779 0.432216 0.868639 0.049 Uiso 1 1 calc R U . . .
H03B H 0.822800 0.459560 0.881203 0.049 Uiso 1 1 calc R U . . .
H03C H 0.865047 0.497188 0.865168 0.049 Uiso 1 1 calc R U . . .
C033 C 0.33263(11) 0.72197(14) 0.78974(16) 0.0373(8) Uani 1 1 d . . . . .
H033 H 0.311937 0.703433 0.815296 0.045 Uiso 1 1 calc R U . . .
C034 C 0.66519(11) 0.79599(12) 0.55507(16) 0.0322(7) Uani 1 1 d D . . . .
C035 C 0.92418(11) 0.77377(15) 0.76182(17) 0.0377(8) Uani 1 1 d . . . . .
H03D H 0.921445 0.757619 0.718819 0.057 Uiso 1 1 calc R U . . .
H03E H 0.956350 0.775910 0.776553 0.057 Uiso 1 1 calc R U . . .
H03F H 0.911033 0.810559 0.760438 0.057 Uiso 1 1 calc R U . . .
C036 C 0.34645(11) 0.78066(14) 0.70207(16) 0.0354(8) Uani 1 1 d . . . . .
H036 H 0.335568 0.802670 0.666944 0.042 Uiso 1 1 calc R U . . .
C037 C 0.09597(11) 0.88450(13) 0.40671(16) 0.0347(8) Uani 1 1 d . . . . .
C038 C 0.61575(11) 0.57629(14) 0.48665(16) 0.0358(8) Uani 1 1 d . . . . .
H038 H 0.627122 0.560334 0.525876 0.043 Uiso 1 1 calc R U . . .
C039 C 0.49165(11) 0.76010(15) 0.75317(18) 0.0394(8) Uani 1 1 d . . . . .
H039 H 0.482339 0.782668 0.717761 0.047 Uiso 1 1 calc R U . . .
C03A C 0.37854(11) 0.71627(14) 0.80370(16) 0.0360(8) Uani 1 1 d . . . . .
H03G H 0.389113 0.693787 0.838574 0.043 Uiso 1 1 calc R U . . .
C03B C 0.60742(11) 0.72213(14) 0.82859(15) 0.0339(8) Uani 1 1 d . . . . .
H03H H 0.620293 0.699764 0.862152 0.041 Uiso 1 1 calc R U . . .
C03C C 0.50257(11) 0.60538(15) 0.39869(17) 0.0401(9) Uani 1 1 d . . . . .
H03I H 0.494275 0.622052 0.358592 0.048 Uiso 1 1 calc R U . . .
C03D C 0.64383(11) 0.51616(15) 0.72226(16) 0.0363(8) Uani 1 1 d . . . . .
H03J H 0.649151 0.496349 0.684325 0.044 Uiso 1 1 calc R U . . .
C03E C 0.56970(11) 0.57768(15) 0.47227(16) 0.0392(8) Uani 1 1 d . . . . .
H03K H 0.549881 0.561951 0.501391 0.047 Uiso 1 1 calc R U . . .
C03F C 0.39318(11) 0.77520(14) 0.71600(17) 0.0371(8) Uani 1 1 d . . . . .
H03L H 0.413815 0.793583 0.690187 0.045 Uiso 1 1 calc R U . . .
C03G C 0.87793(12) 0.92410(13) 0.58206(16) 0.0369(8) Uani 1 1 d . . . . .
H03M H 0.850945 0.946855 0.586550 0.055 Uiso 1 1 calc R U . . .
H03N H 0.902978 0.946902 0.568639 0.055 Uiso 1 1 calc R U . . .
H03O H 0.886722 0.906853 0.623320 0.055 Uiso 1 1 calc R U . . .
C03H C 0.62812(11) 0.62050(15) 0.38854(17) 0.0388(8) Uani 1 1 d . . . . .
H03P H 0.648199 0.635314 0.359162 0.047 Uiso 1 1 calc R U . . .
C03I C 0.61621(11) 0.78368(14) 0.74217(16) 0.0351(8) Uani 1 1 d . . . . .
H03Q H 0.635226 0.803937 0.715730 0.042 Uiso 1 1 calc R U . . .
C03J C 0.33717(11) 0.61654(14) 0.66318(16) 0.0359(8) Uani 1 1 d . . . . .
H03R H 0.340069 0.649226 0.687625 0.043 Uiso 1 1 calc R U . . .
C03K C 0.56079(11) 0.72226(14) 0.81603(16) 0.0362(8) Uani 1 1 d . . . . .
H03S H 0.542142 0.699811 0.840651 0.043 Uiso 1 1 calc R U . . .
C03L C 0.87872(11) 0.46214(15) 0.74706(18) 0.0411(9) Uani 1 1 d . . . . .
H03T H 0.892480 0.498312 0.753601 0.062 Uiso 1 1 calc R U . . .
H03U H 0.870435 0.456764 0.701336 0.062 Uiso 1 1 calc R U . . .
H03V H 0.900541 0.433974 0.761897 0.062 Uiso 1 1 calc R U . . .
C03M C 0.57012(11) 0.78440(15) 0.72917(17) 0.0385(8) Uani 1 1 d . . . . .
H03W H 0.557680 0.804980 0.693749 0.046 Uiso 1 1 calc R U . . .
C03N C 0.81354(12) 0.40218(12) 0.77190(17) 0.0365(8) Uani 1 1 d . . . . .
H03X H 0.834056 0.373131 0.788081 0.055 Uiso 1 1 calc R U . . .
H03Y H 0.807236 0.397614 0.725591 0.055 Uiso 1 1 calc R U . . .
HF H 0.785007 0.400191 0.793555 0.055 Uiso 1 1 calc R U . . .
C03O C 0.58210(11) 0.62227(16) 0.37375(18) 0.0441(9) Uani 1 1 d . . . . .
H03Z H 0.570907 0.637777 0.334179 0.053 Uiso 1 1 calc R U . . .
C03P C 0.57048(13) 0.42975(13) 0.80706(18) 0.0420(9) Uani 1 1 d . . . . .
C03Q C 0.26559(10) 0.76141(15) 0.72515(16) 0.0363(8) Uani 1 1 d . . . . .
H03 H 0.248880 0.743879 0.759359 0.044 Uiso 1 1 calc R U . . .
HG H 0.257979 0.800806 0.724337 0.044 Uiso 1 1 calc R U . . .
C03R C 0.10196(13) 0.43904(15) 0.63815(18) 0.0454(9) Uani 1 1 d . . . . .
H3 H 0.081431 0.469651 0.645262 0.068 Uiso 1 1 calc R U . . .
HH H 0.088411 0.405086 0.652918 0.068 Uiso 1 1 calc R U . . .
HI H 0.106889 0.436128 0.592290 0.068 Uiso 1 1 calc R U . . .
C03S C 0.44280(13) 0.56552(16) 0.70040(19) 0.0487(10) Uani 1 1 d . . . . .
C03T C 0.33120(11) 0.76127(17) 0.49712(16) 0.0421(9) Uani 1 1 d . . . . .
C03U C 0.47314(13) 0.70946(15) 0.55079(19) 0.0436(9) Uani 1 1 d . . . . .
C03V C 0.13970(15) 0.45043(15) 0.74718(17) 0.0487(10) Uani 1 1 d . . . . .
H4 H 0.168709 0.456405 0.771664 0.073 Uiso 1 1 calc R U . . .
HJ H 0.126555 0.415631 0.760066 0.073 Uiso 1 1 calc R U . . .
HK H 0.118729 0.480261 0.755743 0.073 Uiso 1 1 calc R U . . .
C03W C 0.17991(13) 0.40134(14) 0.66385(19) 0.0454(9) Uani 1 1 d . . . . .
H5 H 0.184132 0.398312 0.617798 0.068 Uiso 1 1 calc R U . . .
HL H 0.166891 0.367283 0.679243 0.068 Uiso 1 1 calc R U . . .
HM H 0.209343 0.408033 0.686910 0.068 Uiso 1 1 calc R U . . .
C03X C 0.35639(11) 0.71492(15) 0.50649(17) 0.0405(8) Uani 1 1 d . . . . .
H6 H 0.350559 0.680059 0.487768 0.049 Uiso 1 1 calc R U . . .
C03Y C 0.67950(11) 0.74075(13) 0.5791(2) 0.0399(9) Uani 1 1 d . . . . .
H7 H 0.661404 0.731606 0.616011 0.048 Uiso 1 1 calc R U . . .
HN H 0.671600 0.713798 0.544835 0.048 Uiso 1 1 calc R U . . .
C03Z C 0.85688(13) 0.90860(15) 0.46730(16) 0.0440(9) Uani 1 1 d . . . . .
H8 H 0.851678 0.881190 0.433441 0.066 Uiso 1 1 calc R U . . .
HO H 0.882698 0.931722 0.457466 0.066 Uiso 1 1 calc R U . . .
HP H 0.829629 0.931275 0.469783 0.066 Uiso 1 1 calc R U . . .
C040 C 0.45537(14) 0.54298(18) 0.64375(19) 0.0522(10) Uani 1 1 d . . . . .
H040 H 0.433445 0.523361 0.617642 0.063 Uiso 1 1 calc R U . . .
C041 C 0.42758(13) 0.69520(15) 0.5754(2) 0.0500(10) Uani 1 1 d . . . . .
H04A H 0.420859 0.656306 0.565911 0.060 Uiso 1 1 calc R U . . .
H04B H 0.429110 0.699812 0.622592 0.060 Uiso 1 1 calc R U . . .
C042 C 0.53607(14) 0.44719(15) 0.7639(2) 0.0526(10) Uani 1 1 d . . . . .
H042 H 0.543462 0.466270 0.726283 0.063 Uiso 1 1 calc R U . . .
C043 C 0.90948(12) 0.84415(15) 0.5274(2) 0.0489(10) Uani 1 1 d . . . . .
H04C H 0.916284 0.825940 0.568677 0.073 Uiso 1 1 calc R U . . .
H04D H 0.935340 0.866993 0.517056 0.073 Uiso 1 1 calc R U . . .
H04E H 0.903890 0.816602 0.493804 0.073 Uiso 1 1 calc R U . . .
C044 C 0.61948(14) 0.43938(15) 0.7948(2) 0.0499(10) Uani 1 1 d . . . . .
H04F H 0.638484 0.429692 0.833853 0.060 Uiso 1 1 calc R U . . .
H04G H 0.628100 0.414823 0.759858 0.060 Uiso 1 1 calc R U . . .
C045 C 0.47759(13) 0.71845(17) 0.48576(19) 0.0505(10) Uani 1 1 d . U . . .
H045 H 0.451426 0.718387 0.456834 0.061 Uiso 1 1 calc R U . . .
C046 C 0.55920(17) 0.40133(16) 0.8612(2) 0.0590(11) Uani 1 1 d . . . . .
H046 H 0.582484 0.388973 0.891216 0.071 Uiso 1 1 calc R U . . .
C047 C 0.39562(14) 0.5562(2) 0.72252(19) 0.0580(11) Uani 1 1 d . . . . .
H04H H 0.392544 0.517396 0.734968 0.070 Uiso 1 1 calc R U . . .
H04I H 0.391433 0.578836 0.760989 0.070 Uiso 1 1 calc R U . . .
C048 C 0.05611(13) 0.84970(16) 0.3904(2) 0.0597(12) Uani 1 1 d . . . . .
H04J H 0.046775 0.831357 0.429159 0.090 Uiso 1 1 calc R U . . .
H04K H 0.064011 0.822264 0.358744 0.090 Uiso 1 1 calc R U . . .
H04L H 0.031047 0.872350 0.372369 0.090 Uiso 1 1 calc R U . . .
C04A C 0.08402(14) 0.92624(16) 0.4587(2) 0.0545(11) Uani 1 1 d . . . . .
H04M H 0.059199 0.949813 0.441861 0.082 Uiso 1 1 calc R U . . .
H04N H 0.110782 0.948636 0.470624 0.082 Uiso 1 1 calc R U . . .
H04O H 0.074507 0.906712 0.496616 0.082 Uiso 1 1 calc R U . . .
C04C C 0.49906(15) 0.5481(2) 0.6238(2) 0.0641(12) Uani 1 1 d . . . . .
H04P H 0.507003 0.531804 0.584793 0.077 Uiso 1 1 calc R U . . .
C04D C 0.28949(11) 0.7693(2) 0.45686(19) 0.0578(12) Uani 1 1 d . . . . .
H04Q H 0.287029 0.808334 0.444526 0.069 Uiso 1 1 calc R U . . .
H04R H 0.291221 0.747634 0.417085 0.069 Uiso 1 1 calc R U . . .
C20 C 0.0428(3) 0.5853(3) 0.4719(4) 0.0460(9) Uani 0.5 1 d D . P B 1
H20A H 0.009928 0.589912 0.474465 0.069 Uiso 0.5 1 calc R U P B 1
H20B H 0.057983 0.590508 0.514522 0.069 Uiso 0.5 1 calc R U P B 1
H20C H 0.049139 0.548415 0.456461 0.069 Uiso 0.5 1 calc R U P B 1
C17 C 0.0342(3) 0.6978(3) 0.6618(4) 0.0455(9) Uani 0.5 1 d D . P C 1
H17A H 0.045682 0.678513 0.700592 0.068 Uiso 0.5 1 calc R U P C 1
H17B H 0.039419 0.675514 0.624014 0.068 Uiso 0.5 1 calc R U P C 1
H17C H 0.001526 0.704507 0.663988 0.068 Uiso 0.5 1 calc R U P C 1
C04G C 0.10926(14) 0.91875(17) 0.3487(2) 0.0556(11) Uani 1 1 d . . . . .
H04S H 0.115909 0.894328 0.313249 0.083 Uiso 1 1 calc R U . . .
H04T H 0.136264 0.940637 0.360877 0.083 Uiso 1 1 calc R U . . .
H04U H 0.084052 0.943031 0.335024 0.083 Uiso 1 1 calc R U . . .
C04J C 0.49105(16) 0.43715(17) 0.7748(3) 0.0659(13) Uani 1 1 d . . . . .
H04V H 0.467667 0.449361 0.744829 0.079 Uiso 1 1 calc R U . . .
C18 C 0.0510(3) 0.7997(3) 0.7033(4) 0.0455(9) Uani 0.5 1 d D . P C 2
H18A H 0.018404 0.803168 0.709102 0.068 Uiso 0.5 1 calc R U P C 2
H18B H 0.062398 0.833737 0.685516 0.068 Uiso 0.5 1 calc R U P C 2
H18C H 0.067164 0.792287 0.744809 0.068 Uiso 0.5 1 calc R U P C 2
C04L C 0.5142(2) 0.39094(19) 0.8717(3) 0.0763(15) Uani 1 1 d . . . . .
H04W H 0.506709 0.370895 0.908560 0.092 Uiso 1 1 calc R U . . .
C04M C 0.51071(14) 0.7109(2) 0.5910(2) 0.0743(14) Uani 1 1 d . U . . .
H04X H 0.508152 0.704191 0.635467 0.089 Uiso 1 1 calc R U . . .
C04N C 0.51965(14) 0.7274(2) 0.4634(2) 0.0654(12) Uani 1 1 d . U . . .
H04Y H 0.522721 0.731504 0.418630 0.079 Uiso 1 1 calc R U . . .
C04O C 0.48016(19) 0.40955(19) 0.8289(3) 0.0758(15) Uani 1 1 d . . . . .
H04Z H 0.449203 0.403238 0.836923 0.091 Uiso 1 1 calc R U . . .
C04Q C 0.47529(18) 0.5933(2) 0.7381(3) 0.0788(16) Uani 1 1 d . . . . .
H04 H 0.467585 0.608622 0.777784 0.095 Uiso 1 1 calc R U . . .
C04R C 0.51993(17) 0.5991(2) 0.7179(3) 0.0829(17) Uani 1 1 d . . . . .
H9 H 0.542223 0.618275 0.743889 0.100 Uiso 1 1 calc R U . . .
C04T C 0.53087(17) 0.5769(2) 0.6607(3) 0.0791(15) Uani 1 1 d . . . . .
H10 H 0.560638 0.581519 0.646456 0.095 Uiso 1 1 calc R U . . .
C04U C 0.55702(15) 0.7304(3) 0.5046(2) 0.0812(15) Uani 1 1 d . U . . .
H11 H 0.585872 0.738451 0.488864 0.097 Uiso 1 1 calc R U . . .
C19 C 0.0435(3) 0.5890(3) 0.3697(4) 0.0460(9) Uani 0.5 1 d D . P B 2
H19A H 0.056943 0.552725 0.376375 0.069 Uiso 0.5 1 calc R U P B 2
H19B H 0.052432 0.603922 0.328747 0.069 Uiso 0.5 1 calc R U P B 2
H19C H 0.010270 0.586196 0.368872 0.069 Uiso 0.5 1 calc R U P B 2
C0 C 0.0345(3) 0.7629(3) 0.5912(3) 0.0455(9) Uani 0.5 1 d D . P C 2
H0A H 0.040191 0.732456 0.562317 0.068 Uiso 0.5 1 calc R U P C 2
H0B H 0.045782 0.796889 0.573184 0.068 Uiso 0.5 1 calc R U P C 2
H0C H 0.001709 0.766096 0.596158 0.068 Uiso 0.5 1 calc R U P C 2
C21 C 0.0371(2) 0.6831(3) 0.4154(4) 0.0460(9) Uani 0.5 1 d D . P B 2
H21A H 0.004627 0.679262 0.422166 0.069 Uiso 0.5 1 calc R U P B 2
H21B H 0.040910 0.695910 0.371623 0.069 Uiso 0.5 1 calc R U P B 2
H21C H 0.050725 0.709508 0.446135 0.069 Uiso 0.5 1 calc R U P B 2
C04Z C 0.55305(16) 0.7220(3) 0.5684(3) 0.0946(17) Uani 1 1 d . U . . .
H12 H 0.579160 0.723730 0.597364 0.114 Uiso 1 1 calc R U . . .
C23 C 0.7045(2) 0.9546(2) 0.4772(3) 0.0798(9) Uani 0.5 1 d DG . P A 2
C6 C 0.7135(2) 1.0011(3) 0.4420(3) 0.0798(9) Uani 0.5 1 d G . P A 2
H6A H 0.698640 1.006501 0.400827 0.096 Uiso 0.5 1 calc R U P A 2
C22 C 0.7441(2) 1.0399(2) 0.4672(3) 0.0798(9) Uani 0.5 1 d G . P A 2
H22 H 0.750191 1.071741 0.443166 0.096 Uiso 0.5 1 calc R U P A 2
C12 C 0.7657(2) 1.0321(2) 0.5275(3) 0.0798(9) Uani 0.5 1 d G . P A 2
H12A H 0.786672 1.058553 0.544669 0.096 Uiso 0.5 1 calc R U P A 2
C2 C 0.7568(2) 0.9855(3) 0.5626(3) 0.0798(9) Uani 0.5 1 d G . P A 2
H2A H 0.771601 0.980125 0.603834 0.096 Uiso 0.5 1 calc R U P A 2
C7 C 0.7262(2) 0.9467(2) 0.5375(3) 0.0798(9) Uani 0.5 1 d G . P A 2
H7A H 0.720050 0.914885 0.561496 0.096 Uiso 0.5 1 calc R U P A 2
C054 C 0.6644(3) 0.9168(4) 0.4565(6) 0.0798(9) Uani 0.5 1 d D . P A 2
H05A H 0.636012 0.938491 0.455245 0.096 Uiso 0.5 1 calc R U P A 2
H05B H 0.668561 0.903818 0.412298 0.096 Uiso 0.5 1 calc R U P A 2
C5 C 0.6782(2) 0.9596(2) 0.4691(4) 0.0798(9) Uani 0.5 1 d DG . P A 1
C1H C 0.7234(2) 0.95062(18) 0.4893(4) 0.0798(9) Uani 0.5 1 d G . P A 1
H1H H 0.734178 0.914412 0.496403 0.096 Uiso 0.5 1 calc R U P A 1
C13 C 0.75284(18) 0.9946(2) 0.4991(3) 0.0798(9) Uani 0.5 1 d G . P A 1
H13 H 0.783735 0.988470 0.512906 0.096 Uiso 0.5 1 calc R U P A 1
C1G C 0.7371(2) 1.0476(2) 0.4887(4) 0.0798(9) Uani 0.5 1 d G . P A 1
H1G H 0.757197 1.077660 0.495417 0.096 Uiso 0.5 1 calc R U P A 1
C4 C 0.6919(2) 1.05658(18) 0.4685(4) 0.0798(9) Uani 0.5 1 d G . P A 1
H4A H 0.681103 1.092794 0.461423 0.096 Uiso 0.5 1 calc R U P A 1
C3 C 0.66244(18) 1.0126(2) 0.4587(4) 0.0798(9) Uani 0.5 1 d G . P A 1
H3A H 0.631545 1.018738 0.444919 0.096 Uiso 0.5 1 calc R U P A 1
C15 C 0.6422(3) 0.9139(4) 0.4569(6) 0.0798(9) Uani 0.5 1 d D . P A 1
H15A H 0.611585 0.930764 0.455173 0.096 Uiso 0.5 1 calc R U P A 1
H15B H 0.646402 0.897517 0.414298 0.096 Uiso 0.5 1 calc R U P A 1
C14B C 0.6659(3) 0.8234(4) 0.4984(4) 0.0433(6) Uani 0.5 1 d D . P A 1
H14B H 0.679759 0.811234 0.461060 0.052 Uiso 0.5 1 calc R U P A 1
N2B N 0.6436(2) 0.8703(3) 0.5047(4) 0.0433(6) Uani 0.5 1 d D . P A 1
N3B N 0.6320(3) 0.8753(4) 0.5486(3) 0.0433(6) Uani 0.5 1 d D . P A 2
C1A C 0.0388(3) 0.7868(3) 0.6007(3) 0.0455(9) Uani 0.5 1 d D . P C 1
H1AA H 0.048703 0.771891 0.560240 0.068 Uiso 0.5 1 calc R U P C 1
H1AB H 0.049221 0.824625 0.605583 0.068 Uiso 0.5 1 calc R U P C 1
H1AC H 0.005530 0.785683 0.600267 0.068 Uiso 0.5 1 calc R U P C 1
C1B C 0.0348(3) 0.7023(3) 0.6843(4) 0.0455(9) Uani 0.5 1 d D . P C 2
H1BA H 0.001802 0.707981 0.680305 0.068 Uiso 0.5 1 calc R U P C 2
H1BB H 0.044621 0.697586 0.729668 0.068 Uiso 0.5 1 calc R U P C 2
H1BC H 0.042498 0.669466 0.660369 0.068 Uiso 0.5 1 calc R U P C 2
C1C C 0.0559(3) 0.7858(3) 0.7191(3) 0.0455(9) Uani 0.5 1 d D . P C 1
H1CA H 0.024043 0.795321 0.724639 0.068 Uiso 0.5 1 calc R U P C 1
H1CB H 0.073892 0.819233 0.716387 0.068 Uiso 0.5 1 calc R U P C 1
H1CC H 0.067628 0.763963 0.755829 0.068 Uiso 0.5 1 calc R U P C 1
C1D C 0.0400(2) 0.6128(3) 0.3586(3) 0.0460(9) Uani 0.5 1 d D . P B 1
H1DA H 0.054799 0.579771 0.343277 0.069 Uiso 0.5 1 calc R U P B 1
H1DB H 0.044760 0.642990 0.328901 0.069 Uiso 0.5 1 calc R U P B 1
H1DC H 0.007378 0.606054 0.360701 0.069 Uiso 0.5 1 calc R U P B 1
C1E C 0.0471(3) 0.6000(4) 0.4872(3) 0.0460(9) Uani 0.5 1 d D . P B 2
H1EA H 0.013853 0.597413 0.486841 0.069 Uiso 0.5 1 calc R U P B 2
H1EB H 0.058375 0.621760 0.524221 0.069 Uiso 0.5 1 calc R U P B 2
H1EC H 0.060276 0.563319 0.490122 0.069 Uiso 0.5 1 calc R U P B 2
C1F C 0.0445(3) 0.6839(3) 0.4480(4) 0.0460(9) Uani 0.5 1 d D . P B 1
H1FA H 0.011292 0.683681 0.449656 0.069 Uiso 0.5 1 calc R U P B 1
H1FB H 0.053375 0.712100 0.417923 0.069 Uiso 0.5 1 calc R U P B 1
H1FC H 0.058444 0.691640 0.490789 0.069 Uiso 0.5 1 calc R U P B 1
N1 N 0.6415(4) 0.8279(4) 0.5953(4) 0.0433(6) Uani 0.5 1 d D . P A 1
N3A N 0.6290(4) 0.8740(4) 0.5660(3) 0.0433(6) Uani 0.5 1 d D . P A 1
N2A N 0.6587(2) 0.8686(3) 0.4980(4) 0.0433(6) Uani 0.5 1 d D . P A 2
C14A C 0.6796(3) 0.8198(4) 0.4997(4) 0.0433(6) Uani 0.5 1 d D . P A 2
H14A H 0.699498 0.805149 0.470024 0.052 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00S 1.400(3) . ?
O001 C01C 1.435(3) . ?
O002 C014 1.398(3) . ?
O002 C02N 1.435(3) . ?
O003 C016 1.373(3) . ?
O003 C023 1.441(3) . ?
O004 C01A 1.394(3) . ?
O004 C03Q 1.429(4) . ?
O005 C00K 1.381(3) . ?
O005 C02T 1.441(4) . ?
O006 C00V 1.387(3) . ?
O006 C02J 1.442(3) . ?
O007 C01P 1.390(3) . ?
O007 C04D 1.441(4) . ?
O008 C01L 1.383(4) . ?
O008 C03Y 1.418(4) . ?
N009 N01X 1.350(4) . ?
N009 C03D 1.333(4) . ?
N009 C044 1.477(5) . ?
N00A N01T 1.351(4) . ?
N00A C03X 1.326(4) . ?
N00A C041 1.456(5) . ?
N00B N01D 1.316(4) . ?
N00B C02A 1.375(4) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.400(4) . ?
C00C C00I 1.386(4) . ?
C00D H00D 0.9500 . ?
C00D C00J 1.387(4) . ?
C00D C00M 1.399(4) . ?
C00E C00P 1.395(4) . ?
C00E C01M 1.537(4) . ?
N00F N01X 1.317(4) . ?
N00F C02E 1.358(4) . ?
N00G N01D 1.343(4) . ?
N00G C03J 1.340(4) . ?
N00G C047 1.466(5) . ?
C00H C00L 1.390(4) . ?
C00H C00Z 1.529(4) . ?
C00H C010 1.389(4) . ?
C00I C014 1.396(4) . ?
C00I C01G 1.525(4) . ?
C00J C00K 1.395(4) . ?
C00J C00W 1.516(4) . ?
C00K C00Y 1.384(4) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.391(4) . ?
C00M C00U 1.395(4) . ?
C00M C029 1.536(4) . ?
C00N C00V 1.397(4) . ?
C00N C00W 1.519(4) . ?
C00O C00T 1.389(4) . ?
C00O C01U 1.393(4) . ?
C00O C02G 1.534(4) . ?
C00P H00P 0.9500 . ?
C00P C00X 1.392(4) . ?
C00Q C011 1.405(4) . ?
C00Q C01C 1.505(4) . ?
C00Q C02I 1.385(4) . ?
C00R C016 1.397(4) . ?
C00R C020 1.512(4) . ?
C00R C027 1.394(4) . ?
C00S C01F 1.391(4) . ?
C00S C01O 1.399(4) . ?
C00T H00T 0.9500 . ?
C00T C01F 1.396(4) . ?
C00U H00U 0.9500 . ?
C00U C00Y 1.396(4) . ?
C00V C01N 1.396(4) . ?
C00W H00A 0.9900 . ?
C00W H00B 0.9900 . ?
C00X C014 1.391(4) . ?
C00X C01K 1.521(4) . ?
C00Y C01G 1.518(4) . ?
C00Z C02K 1.545(4) . ?
C00Z C02O 1.528(4) . ?
C00Z C02Y 1.533(4) . ?
C010 H010 0.9500 . ?
C010 C01N 1.397(4) . ?
C011 H011 0.9500 . ?
C011 C01I 1.373(4) . ?
C012 C01S 1.388(4) . ?
C012 C024 1.389(4) . ?
C012 C02U 1.537(4) . ?
C013 C016 1.398(4) . ?
C013 C01B 1.514(4) . ?
C013 C01Q 1.388(4) . ?
C015 C01W 1.393(4) . ?
C015 C01Z 1.394(4) . ?
C015 C02D 1.534(4) . ?
C017 C01A 1.396(4) . ?
C017 C01S 1.389(4) . ?
C017 C020 1.527(4) . ?
N0 C034 1.352(7) . ?
N0 N3B 1.335(9) . ?
C019 C01L 1.402(4) . ?
C019 C01Z 1.392(4) . ?
C019 C026 1.514(4) . ?
C01A C01J 1.385(4) . ?
C01B H01A 0.9900 . ?
C01B H01B 0.9900 . ?
C01B C01F 1.516(4) . ?
C01C H01C 0.9900 . ?
C01C H01D 0.9900 . ?
C01E C01K 1.513(4) . ?
C01E C01L 1.393(4) . ?
C01E C01W 1.395(4) . ?
C01G H01E 0.9900 . ?
C01G H01F 0.9900 . ?
C01H C01P 1.395(4) . ?
C01H C01R 1.388(4) . ?
C01H C021 1.515(4) . ?
C01I H01I 0.9500 . ?
C01I C02C 1.400(4) . ?
C01J C024 1.397(4) . ?
C01J C02V 1.531(4) . ?
C01K H01G 0.9900 . ?
C01K H01H 0.9900 . ?
C01M C02L 1.533(4) . ?
C01M C02S 1.535(4) . ?
C01M C035 1.526(4) . ?
C01N C026 1.525(4) . ?
C01O C01U 1.390(4) . ?
C01O C021 1.523(4) . ?
C01P C01Y 1.390(4) . ?
C01Q H01Q 0.9500 . ?
C01Q C025 1.393(4) . ?
C01R H01R 0.9500 . ?
C01R C02B 1.401(4) . ?
C01S H01S 0.9500 . ?
N01T N01V 1.325(4) . ?
C01U H01U 0.9500 . ?
N01V C03T 1.364(5) . ?
C01W H01W 0.9500 . ?
C01Y C02F 1.390(4) . ?
C01Y C02V 1.516(4) . ?
C01Z H01Z 0.9500 . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C021 H02C 0.9900 . ?
C021 H02D 0.9900 . ?
C022 C02J 1.498(4) . ?
C022 C038 1.382(4) . ?
C022 C03H 1.380(4) . ?
C023 H02E 0.9900 . ?
C023 H02F 0.9900 . ?
C023 C02A 1.488(4) . ?
C024 H024 0.9500 . ?
C025 C027 1.391(4) . ?
C025 C02X 1.537(4) . ?
C026 H02G 0.9900 . ?
C026 H02H 0.9900 . ?
C027 H027 0.9500 . ?
C028 C02N 1.499(4) . ?
C028 C03B 1.381(5) . ?
C028 C03I 1.392(4) . ?
C029 C031 1.522(4) . ?
C029 C03L 1.533(4) . ?
C029 C03N 1.536(4) . ?
C02A C03J 1.366(4) . ?
C02B C02F 1.393(5) . ?
C02B C037 1.527(4) . ?
C02C C02M 1.469(4) . ?
C02C C02W 1.400(4) . ?
C02D C03G 1.529(4) . ?
C02D C03Z 1.530(4) . ?
C02D C043 1.529(5) . ?
C02E C02T 1.487(5) . ?
C02E C03D 1.376(5) . ?
C02F H02I 0.9500 . ?
C02G C20 1.535(6) . ?
C02G C19 1.556(6) . ?
C02G C21 1.532(6) . ?
C02G C1D 1.529(6) . ?
C02G C1E 1.532(6) . ?
C02G C1F 1.541(6) . ?
C02H C033 1.385(5) . ?
C02H C036 1.383(5) . ?
C02H C03Q 1.504(4) . ?
C02I H02J 0.9500 . ?
C02I C02W 1.378(4) . ?
C02J H02K 0.9900 . ?
C02J H02L 0.9900 . ?
C02K H02M 0.9800 . ?
C02K H02N 0.9800 . ?
C02K H02O 0.9800 . ?
C02L H02P 0.9800 . ?
C02L H02Q 0.9800 . ?
C02L H02R 0.9800 . ?
C02M H02S 0.9500 . ?
C02M C03C 1.323(5) . ?
C02N H02T 0.9900 . ?
C02N H02U 0.9900 . ?
C02O H02V 0.9800 . ?
C02O H02W 0.9800 . ?
C02O H02X 0.9800 . ?
C02P C03C 1.468(4) . ?
C02P C03E 1.385(5) . ?
C02P C03O 1.401(5) . ?
C02R C030 1.472(4) . ?
C02R C03A 1.399(5) . ?
C02R C03F 1.391(5) . ?
C02S H02Y 0.9800 . ?
C02S H 0.9800 . ?
C02S HA 0.9800 . ?
C02T H02Z 0.9900 . ?
C02T HB 0.9900 . ?
C02U C17 1.529(6) . ?
C02U C18 1.537(6) . ?
C02U C0 1.534(6) . ?
C02U C1A 1.537(6) . ?
C02U C1B 1.547(6) . ?
C02U C1C 1.542(6) . ?
C02V H02 0.9900 . ?
C02V HC 0.9900 . ?
C02W H1 0.9500 . ?
C02X C03R 1.535(5) . ?
C02X C03V 1.525(5) . ?
C02X C03W 1.532(5) . ?
C02Y H2 0.9800 . ?
C02Y HD 0.9800 . ?
C02Y HE 0.9800 . ?
C02Z C039 1.470(5) . ?
C02Z C03K 1.396(5) . ?
C02Z C03M 1.404(5) . ?
C030 H030 0.9500 . ?
C030 C039 1.315(5) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C033 H033 0.9500 . ?
C033 C03A 1.373(5) . ?
C034 C03Y 1.494(4) . ?
C034 C14B 1.361(9) . ?
C034 N1 1.370(7) . ?
C034 C14A 1.384(9) . ?
C035 H03D 0.9800 . ?
C035 H03E 0.9800 . ?
C035 H03F 0.9800 . ?
C036 H036 0.9500 . ?
C036 C03F 1.397(5) . ?
C037 C048 1.474(5) . ?
C037 C04A 1.547(5) . ?
C037 C04G 1.544(5) . ?
C038 H038 0.9500 . ?
C038 C03E 1.372(4) . ?
C039 H039 0.9500 . ?
C03A H03G 0.9500 . ?
C03B H03H 0.9500 . ?
C03B C03K 1.383(4) . ?
C03C H03I 0.9500 . ?
C03D H03J 0.9500 . ?
C03E H03K 0.9500 . ?
C03F H03L 0.9500 . ?
C03G H03M 0.9800 . ?
C03G H03N 0.9800 . ?
C03G H03O 0.9800 . ?
C03H H03P 0.9500 . ?
C03H C03O 1.373(5) . ?
C03I H03Q 0.9500 . ?
C03I C03M 1.369(4) . ?
C03J H03R 0.9500 . ?
C03K H03S 0.9500 . ?
C03L H03T 0.9800 . ?
C03L H03U 0.9800 . ?
C03L H03V 0.9800 . ?
C03M H03W 0.9500 . ?
C03N H03X 0.9800 . ?
C03N H03Y 0.9800 . ?
C03N HF 0.9800 . ?
C03O H03Z 0.9500 . ?
C03P C042 1.383(5) . ?
C03P C044 1.501(5) . ?
C03P C046 1.385(5) . ?
C03Q H03 0.9900 . ?
C03Q HG 0.9900 . ?
C03R H3 0.9800 . ?
C03R HH 0.9800 . ?
C03R HI 0.9800 . ?
C03S C040 1.376(6) . ?
C03S C047 1.509(6) . ?
C03S C04Q 1.381(6) . ?
C03T C03X 1.363(5) . ?
C03T C04D 1.460(5) . ?
C03U C041 1.508(5) . ?
C03U C045 1.390(5) . ?
C03U C04M 1.349(6) . ?
C03V H4 0.9800 . ?
C03V HJ 0.9800 . ?
C03V HK 0.9800 . ?
C03W H5 0.9800 . ?
C03W HL 0.9800 . ?
C03W HM 0.9800 . ?
C03X H6 0.9500 . ?
C03Y H7 0.9900 . ?
C03Y HN 0.9900 . ?
C03Z H8 0.9800 . ?
C03Z HO 0.9800 . ?
C03Z HP 0.9800 . ?
C040 H040 0.9500 . ?
C040 C04C 1.383(6) . ?
C041 H04A 0.9900 . ?
C041 H04B 0.9900 . ?
C042 H042 0.9500 . ?
C042 C04J 1.382(6) . ?
C043 H04C 0.9800 . ?
C043 H04D 0.9800 . ?
C043 H04E 0.9800 . ?
C044 H04F 0.9900 . ?
C044 H04G 0.9900 . ?
C045 H045 0.9500 . ?
C045 C04N 1.369(5) . ?
C046 H046 0.9500 . ?
C046 C04L 1.380(7) . ?
C047 H04H 0.9900 . ?
C047 H04I 0.9900 . ?
C048 H04J 0.9800 . ?
C048 H04K 0.9800 . ?
C048 H04L 0.9800 . ?
C04A H04M 0.9800 . ?
C04A H04N 0.9800 . ?
C04A H04O 0.9800 . ?
C04C H04P 0.9500 . ?
C04C C04T 1.371(7) . ?
C04D H04Q 0.9900 . ?
C04D H04R 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C04G H04S 0.9800 . ?
C04G H04T 0.9800 . ?
C04G H04U 0.9800 . ?
C04J H04V 0.9500 . ?
C04J C04O 1.372(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C04L H04W 0.9500 . ?
C04L C04O 1.381(7) . ?
C04M H04X 0.9500 . ?
C04M C04Z 1.388(7) . ?
C04N H04Y 0.9500 . ?
C04N C04U 1.357(6) . ?
C04O H04Z 0.9500 . ?
C04Q H04 0.9500 . ?
C04Q C04R 1.413(8) . ?
C04R H9 0.9500 . ?
C04R C04T 1.368(8) . ?
C04T H10 0.9500 . ?
C04U H11 0.9500 . ?
C04U C04Z 1.361(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C04Z H12 0.9500 . ?
C23 C6 1.3900 . ?
C23 C7 1.3900 . ?
C23 C054 1.542(8) . ?
C6 H6A 0.9500 . ?
C6 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C12 1.3900 . ?
C12 H12A 0.9500 . ?
C12 C2 1.3900 . ?
C2 H2A 0.9500 . ?
C2 C7 1.3900 . ?
C7 H7A 0.9500 . ?
C054 H05A 0.9900 . ?
C054 H05B 0.9900 . ?
C054 N2A 1.479(8) . ?
C5 C1H 1.3900 . ?
C5 C3 1.3900 . ?
C5 C15 1.553(8) . ?
C1H H1H 0.9500 . ?
C1H C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C1G 1.3900 . ?
C1G H1G 0.9500 . ?
C1G C4 1.3900 . ?
C4 H4A 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3A 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 N2B 1.462(8) . ?
C14B H14B 0.9500 . ?
C14B N2B 1.332(9) . ?
N2B N3A 1.379(9) . ?
N3B N2A 1.365(8) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
N1 N3A 1.324(9) . ?
N2A C14A 1.344(8) . ?
C14A H14A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00S O001 C01C 114.5(2) . . ?
C014 O002 C02N 111.6(2) . . ?
C016 O003 C023 120.7(2) . . ?
C01A O004 C03Q 109.3(2) . . ?
C00K O005 C02T 118.0(2) . . ?
C00V O006 C02J 111.6(2) . . ?
C01P O007 C04D 113.7(2) . . ?
C01L O008 C03Y 120.2(2) . . ?
N01X N009 C044 119.4(3) . . ?
C03D N009 N01X 110.9(3) . . ?
C03D N009 C044 129.7(3) . . ?
N01T N00A C041 119.3(3) . . ?
C03X N00A N01T 111.1(3) . . ?
C03X N00A C041 129.6(3) . . ?
N01D N00B C02A 107.9(3) . . ?
C00E C00C H00C 118.7 . . ?
C00I C00C H00C 118.7 . . ?
C00I C00C C00E 122.7(3) . . ?
C00J C00D H00D 118.8 . . ?
C00J C00D C00M 122.3(3) . . ?
C00M C00D H00D 118.8 . . ?
C00C C00E C01M 121.2(2) . . ?
C00P C00E C00C 116.7(3) . . ?
C00P C00E C01M 121.9(2) . . ?
N01X N00F C02E 109.4(3) . . ?
N01D N00G C047 119.4(3) . . ?
C03J N00G N01D 111.4(3) . . ?
C03J N00G C047 129.2(3) . . ?
C00L C00H C00Z 120.1(2) . . ?
C010 C00H C00L 117.4(3) . . ?
C010 C00H C00Z 122.1(2) . . ?
C00C C00I C014 118.1(3) . . ?
C00C C00I C01G 119.6(2) . . ?
C014 C00I C01G 122.2(2) . . ?
C00D C00J C00K 118.5(3) . . ?
C00D C00J C00W 121.2(2) . . ?
C00K C00J C00W 120.0(2) . . ?
O005 C00K C00J 120.1(2) . . ?
O005 C00K C00Y 118.5(2) . . ?
C00Y C00K C00J 121.1(3) . . ?
C00H C00L H00L 118.6 . . ?
C00H C00L C00N 122.7(3) . . ?
C00N C00L H00L 118.6 . . ?
C00D C00M C029 118.9(2) . . ?
C00U C00M C00D 117.2(3) . . ?
C00U C00M C029 123.9(3) . . ?
C00L C00N C00V 118.1(3) . . ?
C00L C00N C00W 121.1(2) . . ?
C00V C00N C00W 120.7(2) . . ?
C00T C00O C01U 116.6(3) . . ?
C00T C00O C02G 122.5(3) . . ?
C01U C00O C02G 120.8(3) . . ?
C00E C00P H00P 118.7 . . ?
C00X C00P C00E 122.6(3) . . ?
C00X C00P H00P 118.7 . . ?
C011 C00Q C01C 120.7(2) . . ?
C02I C00Q C011 117.7(3) . . ?
C02I C00Q C01C 121.6(3) . . ?
C016 C00R C020 119.2(3) . . ?
C027 C00R C016 118.5(3) . . ?
C027 C00R C020 122.2(3) . . ?
C01F C00S O001 119.9(2) . . ?
C01F C00S C01O 120.3(2) . . ?
C01O C00S O001 119.6(2) . . ?
C00O C00T H00T 118.6 . . ?
C00O C00T C01F 122.8(3) . . ?
C01F C00T H00T 118.6 . . ?
C00M C00U H00U 119.0 . . ?
C00M C00U C00Y 122.0(3) . . ?
C00Y C00U H00U 119.0 . . ?
O006 C00V C00N 119.6(2) . . ?
O006 C00V C01N 119.4(2) . . ?
C01N C00V C00N 120.9(2) . . ?
C00J C00W C00N 110.5(2) . . ?
C00J C00W H00A 109.6 . . ?
C00J C00W H00B 109.6 . . ?
C00N C00W H00A 109.6 . . ?
C00N C00W H00B 109.6 . . ?
H00A C00W H00B 108.1 . . ?
C00P C00X C01K 119.9(3) . . ?
C014 C00X C00P 118.1(3) . . ?
C014 C00X C01K 122.0(3) . . ?
C00K C00Y C00U 118.8(3) . . ?
C00K C00Y C01G 119.6(2) . . ?
C00U C00Y C01G 121.5(2) . . ?
C00H C00Z C02K 110.5(2) . . ?
C00H C00Z C02Y 107.6(2) . . ?
C02O C00Z C00H 112.9(2) . . ?
C02O C00Z C02K 108.3(2) . . ?
C02O C00Z C02Y 108.6(3) . . ?
C02Y C00Z C02K 108.9(3) . . ?
C00H C010 H010 119.0 . . ?
C00H C010 C01N 122.1(3) . . ?
C01N C010 H010 119.0 . . ?
C00Q C011 H011 119.6 . . ?
C01I C011 C00Q 120.7(3) . . ?
C01I C011 H011 119.6 . . ?
C01S C012 C024 117.5(3) . . ?
C01S C012 C02U 122.0(3) . . ?
C024 C012 C02U 120.4(3) . . ?
C016 C013 C01B 121.8(3) . . ?
C01Q C013 C016 118.4(3) . . ?
C01Q C013 C01B 119.9(3) . . ?
C00I C014 O002 119.5(2) . . ?
C00X C014 O002 119.1(2) . . ?
C00X C014 C00I 121.5(2) . . ?
C01W C015 C01Z 117.2(3) . . ?
C01W C015 C02D 122.3(3) . . ?
C01Z C015 C02D 120.5(3) . . ?
O003 C016 C00R 117.0(2) . . ?
O003 C016 C013 121.9(2) . . ?
C00R C016 C013 120.8(3) . . ?
C01A C017 C020 121.3(3) . . ?
C01S C017 C01A 118.6(3) . . ?
C01S C017 C020 120.0(3) . . ?
N3B N0 C034 108.0(7) . . ?
C01L C019 C026 120.7(3) . . ?
C01Z C019 C01L 117.7(3) . . ?
C01Z C019 C026 121.2(3) . . ?
O004 C01A C017 118.9(3) . . ?
C01J C01A O004 119.8(2) . . ?
C01J C01A C017 121.3(3) . . ?
C013 C01B H01A 109.0 . . ?
C013 C01B H01B 109.0 . . ?
C013 C01B C01F 112.9(2) . . ?
H01A C01B H01B 107.8 . . ?
C01F C01B H01A 109.0 . . ?
C01F C01B H01B 109.0 . . ?
O001 C01C C00Q 109.0(2) . . ?
O001 C01C H01C 109.9 . . ?
O001 C01C H01D 109.9 . . ?
C00Q C01C H01C 109.9 . . ?
C00Q C01C H01D 109.9 . . ?
H01C C01C H01D 108.3 . . ?
N00B N01D N00G 107.4(3) . . ?
C01L C01E C01K 120.4(3) . . ?
C01L C01E C01W 118.4(3) . . ?
C01W C01E C01K 121.1(3) . . ?
C00S C01F C00T 118.7(3) . . ?
C00S C01F C01B 122.8(2) . . ?
C00T C01F C01B 118.4(2) . . ?
C00I C01G H01E 109.7 . . ?
C00I C01G H01F 109.7 . . ?
C00Y C01G C00I 109.8(2) . . ?
C00Y C01G H01E 109.7 . . ?
C00Y C01G H01F 109.7 . . ?
H01E C01G H01F 108.2 . . ?
C01P C01H C021 121.8(3) . . ?
C01R C01H C01P 118.5(3) . . ?
C01R C01H C021 119.0(3) . . ?
C011 C01I H01I 119.2 . . ?
C011 C01I C02C 121.7(3) . . ?
C02C C01I H01I 119.2 . . ?
C01A C01J C024 117.6(3) . . ?
C01A C01J C02V 121.6(3) . . ?
C024 C01J C02V 120.8(3) . . ?
C00X C01K H01G 109.3 . . ?
C00X C01K H01H 109.3 . . ?
C01E C01K C00X 111.7(2) . . ?
C01E C01K H01G 109.3 . . ?
C01E C01K H01H 109.3 . . ?
H01G C01K H01H 107.9 . . ?
O008 C01L C019 120.4(3) . . ?
O008 C01L C01E 117.9(3) . . ?
C01E C01L C019 121.4(3) . . ?
C02L C01M C00E 107.8(2) . . ?
C02L C01M C02S 108.2(2) . . ?
C02S C01M C00E 111.6(2) . . ?
C035 C01M C00E 112.2(2) . . ?
C035 C01M C02L 108.3(3) . . ?
C035 C01M C02S 108.6(3) . . ?
C00V C01N C010 118.5(3) . . ?
C00V C01N C026 122.2(3) . . ?
C010 C01N C026 118.8(2) . . ?
C00S C01O C021 121.9(2) . . ?
C01U C01O C00S 118.7(3) . . ?
C01U C01O C021 119.0(2) . . ?
O007 C01P C01H 120.6(3) . . ?
C01Y C01P O007 118.1(3) . . ?
C01Y C01P C01H 121.2(3) . . ?
C013 C01Q H01Q 118.7 . . ?
C013 C01Q C025 122.7(3) . . ?
C025 C01Q H01Q 118.7 . . ?
C01H C01R H01R 119.0 . . ?
C01H C01R C02B 122.0(3) . . ?
C02B C01R H01R 119.0 . . ?
C012 C01S C017 121.8(3) . . ?
C012 C01S H01S 119.1 . . ?
C017 C01S H01S 119.1 . . ?
N01V N01T N00A 106.8(3) . . ?
C00O C01U H01U 118.6 . . ?
C01O C01U C00O 122.8(3) . . ?
C01O C01U H01U 118.6 . . ?
N01T N01V C03T 108.1(3) . . ?
C015 C01W C01E 122.3(3) . . ?
C015 C01W H01W 118.8 . . ?
C01E C01W H01W 118.8 . . ?
N00F N01X N009 106.7(3) . . ?
C01P C01Y C02F 118.1(3) . . ?
C01P C01Y C02V 121.5(3) . . ?
C02F C01Y C02V 120.2(3) . . ?
C015 C01Z H01Z 118.5 . . ?
C019 C01Z C015 122.9(3) . . ?
C019 C01Z H01Z 118.5 . . ?
C00R C020 C017 112.2(2) . . ?
C00R C020 H02A 109.2 . . ?
C00R C020 H02B 109.2 . . ?
C017 C020 H02A 109.2 . . ?
C017 C020 H02B 109.2 . . ?
H02A C020 H02B 107.9 . . ?
C01H C021 C01O 108.8(2) . . ?
C01H C021 H02C 109.9 . . ?
C01H C021 H02D 109.9 . . ?
C01O C021 H02C 109.9 . . ?
C01O C021 H02D 109.9 . . ?
H02C C021 H02D 108.3 . . ?
C038 C022 C02J 121.1(3) . . ?
C03H C022 C02J 121.1(3) . . ?
C03H C022 C038 117.8(3) . . ?
O003 C023 H02E 108.2 . . ?
O003 C023 H02F 108.2 . . ?
O003 C023 C02A 116.4(2) . . ?
H02E C023 H02F 107.3 . . ?
C02A C023 H02E 108.2 . . ?
C02A C023 H02F 108.2 . . ?
C012 C024 C01J 122.7(3) . . ?
C012 C024 H024 118.7 . . ?
C01J C024 H024 118.7 . . ?
C01Q C025 C02X 119.2(3) . . ?
C027 C025 C01Q 117.2(3) . . ?
C027 C025 C02X 123.6(3) . . ?
C019 C026 C01N 108.3(2) . . ?
C019 C026 H02G 110.0 . . ?
C019 C026 H02H 110.0 . . ?
C01N C026 H02G 110.0 . . ?
C01N C026 H02H 110.0 . . ?
H02G C026 H02H 108.4 . . ?
C00R C027 H027 118.9 . . ?
C025 C027 C00R 122.3(3) . . ?
C025 C027 H027 118.9 . . ?
C03B C028 C02N 121.9(3) . . ?
C03B C028 C03I 118.0(3) . . ?
C03I C028 C02N 120.0(3) . . ?
C00M C029 C03N 109.7(2) . . ?
C031 C029 C00M 112.1(2) . . ?
C031 C029 C03L 108.8(3) . . ?
C031 C029 C03N 108.8(3) . . ?
C03L C029 C00M 108.6(2) . . ?
C03L C029 C03N 108.9(3) . . ?
N00B C02A C023 121.3(3) . . ?
C03J C02A N00B 108.6(3) . . ?
C03J C02A C023 129.9(3) . . ?
C01R C02B C037 120.6(3) . . ?
C02F C02B C01R 117.1(3) . . ?
C02F C02B C037 122.3(3) . . ?
C01I C02C C02M 119.7(3) . . ?
C01I C02C C02W 117.2(3) . . ?
C02W C02C C02M 123.1(3) . . ?
C03G C02D C015 112.6(3) . . ?
C03G C02D C03Z 107.6(3) . . ?
C03G C02D C043 108.1(3) . . ?
C03Z C02D C015 110.5(3) . . ?
C043 C02D C015 108.7(3) . . ?
C043 C02D C03Z 109.3(3) . . ?
N00F C02E C02T 121.7(3) . . ?
N00F C02E C03D 107.5(3) . . ?
C03D C02E C02T 130.8(3) . . ?
C01Y C02F C02B 122.6(3) . . ?
C01Y C02F H02I 118.7 . . ?
C02B C02F H02I 118.7 . . ?
C00O C02G C20 114.2(4) . . ?
C00O C02G C19 107.3(3) . . ?
C00O C02G C1F 107.1(3) . . ?
C20 C02G C1F 106.5(5) . . ?
C21 C02G C00O 114.0(4) . . ?
C21 C02G C19 108.3(5) . . ?
C21 C02G C1E 111.4(5) . . ?
C1D C02G C00O 110.1(4) . . ?
C1D C02G C20 106.6(5) . . ?
C1D C02G C1F 112.3(5) . . ?
C1E C02G C00O 109.5(4) . . ?
C1E C02G C19 105.9(5) . . ?
C033 C02H C03Q 121.0(3) . . ?
C036 C02H C033 118.7(3) . . ?
C036 C02H C03Q 120.3(3) . . ?
C00Q C02I H02J 119.2 . . ?
C02W C02I C00Q 121.7(3) . . ?
C02W C02I H02J 119.2 . . ?
O006 C02J C022 109.2(2) . . ?
O006 C02J H02K 109.8 . . ?
O006 C02J H02L 109.8 . . ?
C022 C02J H02K 109.8 . . ?
C022 C02J H02L 109.8 . . ?
H02K C02J H02L 108.3 . . ?
C00Z C02K H02M 109.5 . . ?
C00Z C02K H02N 109.5 . . ?
C00Z C02K H02O 109.5 . . ?
H02M C02K H02N 109.5 . . ?
H02M C02K H02O 109.5 . . ?
H02N C02K H02O 109.5 . . ?
C01M C02L H02P 109.5 . . ?
C01M C02L H02Q 109.5 . . ?
C01M C02L H02R 109.5 . . ?
H02P C02L H02Q 109.5 . . ?
H02P C02L H02R 109.5 . . ?
H02Q C02L H02R 109.5 . . ?
C02C C02M H02S 116.9 . . ?
C03C C02M C02C 126.3(3) . . ?
C03C C02M H02S 116.9 . . ?
O002 C02N C028 107.7(2) . . ?
O002 C02N H02T 110.2 . . ?
O002 C02N H02U 110.2 . . ?
C028 C02N H02T 110.2 . . ?
C028 C02N H02U 110.2 . . ?
H02T C02N H02U 108.5 . . ?
C00Z C02O H02V 109.5 . . ?
C00Z C02O H02W 109.5 . . ?
C00Z C02O H02X 109.5 . . ?
H02V C02O H02W 109.5 . . ?
H02V C02O H02X 109.5 . . ?
H02W C02O H02X 109.5 . . ?
C03E C02P C03C 124.3(3) . . ?
C03E C02P C03O 117.1(3) . . ?
C03O C02P C03C 118.6(3) . . ?
C03A C02R C030 119.7(3) . . ?
C03F C02R C030 122.3(3) . . ?
C03F C02R C03A 118.0(3) . . ?
C01M C02S H02Y 109.5 . . ?
C01M C02S H 109.5 . . ?
C01M C02S HA 109.5 . . ?
H02Y C02S H 109.5 . . ?
H02Y C02S HA 109.5 . . ?
H C02S HA 109.5 . . ?
O005 C02T C02E 115.7(2) . . ?
O005 C02T H02Z 108.4 . . ?
O005 C02T HB 108.4 . . ?
C02E C02T H02Z 108.4 . . ?
C02E C02T HB 108.4 . . ?
H02Z C02T HB 107.4 . . ?
C012 C02U C18 110.1(4) . . ?
C012 C02U C1A 111.0(4) . . ?
C012 C02U C1B 113.2(4) . . ?
C012 C02U C1C 104.4(4) . . ?
C17 C02U C012 111.0(4) . . ?
C17 C02U C1A 111.3(5) . . ?
C17 C02U C1C 110.7(5) . . ?
C18 C02U C1B 105.8(5) . . ?
C0 C02U C012 111.7(4) . . ?
C0 C02U C18 110.8(5) . . ?
C0 C02U C1B 105.1(5) . . ?
C1A C02U C1C 108.2(5) . . ?
C01J C02V H02 109.6 . . ?
C01J C02V HC 109.6 . . ?
C01Y C02V C01J 110.3(2) . . ?
C01Y C02V H02 109.6 . . ?
C01Y C02V HC 109.6 . . ?
H02 C02V HC 108.1 . . ?
C02C C02W H1 119.5 . . ?
C02I C02W C02C 121.0(3) . . ?
C02I C02W H1 119.5 . . ?
C03R C02X C025 108.9(3) . . ?
C03V C02X C025 112.0(3) . . ?
C03V C02X C03R 108.8(3) . . ?
C03V C02X C03W 108.1(3) . . ?
C03W C02X C025 109.6(3) . . ?
C03W C02X C03R 109.4(3) . . ?
C00Z C02Y H2 109.5 . . ?
C00Z C02Y HD 109.5 . . ?
C00Z C02Y HE 109.5 . . ?
H2 C02Y HD 109.5 . . ?
H2 C02Y HE 109.5 . . ?
HD C02Y HE 109.5 . . ?
C03K C02Z C039 124.0(3) . . ?
C03K C02Z C03M 117.6(3) . . ?
C03M C02Z C039 118.3(3) . . ?
C02R C030 H030 117.2 . . ?
C039 C030 C02R 125.6(3) . . ?
C039 C030 H030 117.2 . . ?
C029 C031 H03A 109.5 . . ?
C029 C031 H03B 109.5 . . ?
C029 C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C02H C033 H033 119.3 . . ?
C03A C033 C02H 121.3(3) . . ?
C03A C033 H033 119.3 . . ?
N0 C034 C03Y 125.3(5) . . ?
N0 C034 C14A 110.0(6) . . ?
C14B C034 C03Y 135.9(5) . . ?
C14B C034 N1 106.7(5) . . ?
N1 C034 C03Y 117.0(5) . . ?
C14A C034 C03Y 124.5(4) . . ?
C01M C035 H03D 109.5 . . ?
C01M C035 H03E 109.5 . . ?
C01M C035 H03F 109.5 . . ?
H03D C035 H03E 109.5 . . ?
H03D C035 H03F 109.5 . . ?
H03E C035 H03F 109.5 . . ?
C02H C036 H036 119.8 . . ?
C02H C036 C03F 120.4(3) . . ?
C03F C036 H036 119.8 . . ?
C02B C037 C04A 111.6(3) . . ?
C02B C037 C04G 108.6(3) . . ?
C048 C037 C02B 109.9(3) . . ?
C048 C037 C04A 109.4(3) . . ?
C048 C037 C04G 111.6(3) . . ?
C04G C037 C04A 105.8(3) . . ?
C022 C038 H038 119.4 . . ?
C03E C038 C022 121.2(3) . . ?
C03E C038 H038 119.4 . . ?
C02Z C039 H039 116.1 . . ?
C030 C039 C02Z 127.8(3) . . ?
C030 C039 H039 116.1 . . ?
C02R C03A H03G 119.6 . . ?
C033 C03A C02R 120.7(3) . . ?
C033 C03A H03G 119.6 . . ?
C028 C03B H03H 119.2 . . ?
C028 C03B C03K 121.5(3) . . ?
C03K C03B H03H 119.2 . . ?
C02M C03C C02P 127.2(3) . . ?
C02M C03C H03I 116.4 . . ?
C02P C03C H03I 116.4 . . ?
N009 C03D C02E 105.5(3) . . ?
N009 C03D H03J 127.3 . . ?
C02E C03D H03J 127.3 . . ?
C02P C03E H03K 119.2 . . ?
C038 C03E C02P 121.5(3) . . ?
C038 C03E H03K 119.2 . . ?
C02R C03F C036 120.8(3) . . ?
C02R C03F H03L 119.6 . . ?
C036 C03F H03L 119.6 . . ?
C02D C03G H03M 109.5 . . ?
C02D C03G H03N 109.5 . . ?
C02D C03G H03O 109.5 . . ?
H03M C03G H03N 109.5 . . ?
H03M C03G H03O 109.5 . . ?
H03N C03G H03O 109.5 . . ?
C022 C03H H03P 119.2 . . ?
C03O C03H C022 121.6(3) . . ?
C03O C03H H03P 119.2 . . ?
C028 C03I H03Q 119.4 . . ?
C03M C03I C028 121.2(3) . . ?
C03M C03I H03Q 119.4 . . ?
N00G C03J C02A 104.7(3) . . ?
N00G C03J H03R 127.7 . . ?
C02A C03J H03R 127.7 . . ?
C02Z C03K H03S 119.8 . . ?
C03B C03K C02Z 120.4(3) . . ?
C03B C03K H03S 119.8 . . ?
C029 C03L H03T 109.5 . . ?
C029 C03L H03U 109.5 . . ?
C029 C03L H03V 109.5 . . ?
H03T C03L H03U 109.5 . . ?
H03T C03L H03V 109.5 . . ?
H03U C03L H03V 109.5 . . ?
C02Z C03M H03W 119.5 . . ?
C03I C03M C02Z 121.0(3) . . ?
C03I C03M H03W 119.5 . . ?
C029 C03N H03X 109.5 . . ?
C029 C03N H03Y 109.5 . . ?
C029 C03N HF 109.5 . . ?
H03X C03N H03Y 109.5 . . ?
H03X C03N HF 109.5 . . ?
H03Y C03N HF 109.5 . . ?
C02P C03O H03Z 119.6 . . ?
C03H C03O C02P 120.8(3) . . ?
C03H C03O H03Z 119.6 . . ?
C042 C03P C044 121.0(3) . . ?
C042 C03P C046 119.0(4) . . ?
C046 C03P C044 120.0(4) . . ?
O004 C03Q C02H 109.8(2) . . ?
O004 C03Q H03 109.7 . . ?
O004 C03Q HG 109.7 . . ?
C02H C03Q H03 109.7 . . ?
C02H C03Q HG 109.7 . . ?
H03 C03Q HG 108.2 . . ?
C02X C03R H3 109.5 . . ?
C02X C03R HH 109.5 . . ?
C02X C03R HI 109.5 . . ?
H3 C03R HH 109.5 . . ?
H3 C03R HI 109.5 . . ?
HH C03R HI 109.5 . . ?
C040 C03S C047 120.2(4) . . ?
C040 C03S C04Q 118.3(4) . . ?
C04Q C03S C047 121.3(4) . . ?
N01V C03T C04D 122.8(4) . . ?
C03X C03T N01V 108.4(3) . . ?
C03X C03T C04D 128.9(4) . . ?
C045 C03U C041 120.6(4) . . ?
C04M C03U C041 120.5(4) . . ?
C04M C03U C045 118.8(4) . . ?
C02X C03V H4 109.5 . . ?
C02X C03V HJ 109.5 . . ?
C02X C03V HK 109.5 . . ?
H4 C03V HJ 109.5 . . ?
H4 C03V HK 109.5 . . ?
HJ C03V HK 109.5 . . ?
C02X C03W H5 109.5 . . ?
C02X C03W HL 109.5 . . ?
C02X C03W HM 109.5 . . ?
H5 C03W HL 109.5 . . ?
H5 C03W HM 109.5 . . ?
HL C03W HM 109.5 . . ?
N00A C03X C03T 105.5(3) . . ?
N00A C03X H6 127.2 . . ?
C03T C03X H6 127.2 . . ?
O008 C03Y C034 116.5(3) . . ?
O008 C03Y H7 108.2 . . ?
O008 C03Y HN 108.2 . . ?
C034 C03Y H7 108.2 . . ?
C034 C03Y HN 108.2 . . ?
H7 C03Y HN 107.3 . . ?
C02D C03Z H8 109.5 . . ?
C02D C03Z HO 109.5 . . ?
C02D C03Z HP 109.5 . . ?
H8 C03Z HO 109.5 . . ?
H8 C03Z HP 109.5 . . ?
HO C03Z HP 109.5 . . ?
C03S C040 H040 119.1 . . ?
C03S C040 C04C 121.8(4) . . ?
C04C C040 H040 119.1 . . ?
N00A C041 C03U 112.9(3) . . ?
N00A C041 H04A 109.0 . . ?
N00A C041 H04B 109.0 . . ?
C03U C041 H04A 109.0 . . ?
C03U C041 H04B 109.0 . . ?
H04A C041 H04B 107.8 . . ?
C03P C042 H042 119.6 . . ?
C04J C042 C03P 120.7(4) . . ?
C04J C042 H042 119.6 . . ?
C02D C043 H04C 109.5 . . ?
C02D C043 H04D 109.5 . . ?
C02D C043 H04E 109.5 . . ?
H04C C043 H04D 109.5 . . ?
H04C C043 H04E 109.5 . . ?
H04D C043 H04E 109.5 . . ?
N009 C044 C03P 113.5(3) . . ?
N009 C044 H04F 108.9 . . ?
N009 C044 H04G 108.9 . . ?
C03P C044 H04F 108.9 . . ?
C03P C044 H04G 108.9 . . ?
H04F C044 H04G 107.7 . . ?
C03U C045 H045 120.0 . . ?
C04N C045 C03U 120.0(4) . . ?
C04N C045 H045 120.0 . . ?
C03P C046 H046 119.9 . . ?
C04L C046 C03P 120.2(4) . . ?
C04L C046 H046 119.9 . . ?
N00G C047 C03S 112.7(3) . . ?
N00G C047 H04H 109.1 . . ?
N00G C047 H04I 109.1 . . ?
C03S C047 H04H 109.1 . . ?
C03S C047 H04I 109.1 . . ?
H04H C047 H04I 107.8 . . ?
C037 C048 H04J 109.5 . . ?
C037 C048 H04K 109.5 . . ?
C037 C048 H04L 109.5 . . ?
H04J C048 H04K 109.5 . . ?
H04J C048 H04L 109.5 . . ?
H04K C048 H04L 109.5 . . ?
C037 C04A H04M 109.5 . . ?
C037 C04A H04N 109.5 . . ?
C037 C04A H04O 109.5 . . ?
H04M C04A H04N 109.5 . . ?
H04M C04A H04O 109.5 . . ?
H04N C04A H04O 109.5 . . ?
C040 C04C H04P 120.2 . . ?
C04T C04C C040 119.7(5) . . ?
C04T C04C H04P 120.2 . . ?
O007 C04D C03T 112.8(3) . . ?
O007 C04D H04Q 109.0 . . ?
O007 C04D H04R 109.0 . . ?
C03T C04D H04Q 109.0 . . ?
C03T C04D H04R 109.0 . . ?
H04Q C04D H04R 107.8 . . ?
C02G C20 H20A 109.5 . . ?
C02G C20 H20B 109.5 . . ?
C02G C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C02U C17 H17A 109.5 . . ?
C02U C17 H17B 109.5 . . ?
C02U C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C037 C04G H04S 109.5 . . ?
C037 C04G H04T 109.5 . . ?
C037 C04G H04U 109.5 . . ?
H04S C04G H04T 109.5 . . ?
H04S C04G H04U 109.5 . . ?
H04T C04G H04U 109.5 . . ?
C042 C04J H04V 120.0 . . ?
C04O C04J C042 119.9(5) . . ?
C04O C04J H04V 120.0 . . ?
C02U C18 H18A 109.5 . . ?
C02U C18 H18B 109.5 . . ?
C02U C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C046 C04L H04W 119.9 . . ?
C046 C04L C04O 120.3(4) . . ?
C04O C04L H04W 119.9 . . ?
C03U C04M H04X 119.5 . . ?
C03U C04M C04Z 120.9(5) . . ?
C04Z C04M H04X 119.5 . . ?
C045 C04N H04Y 119.7 . . ?
C04U C04N C045 120.6(4) . . ?
C04U C04N H04Y 119.7 . . ?
C04J C04O C04L 119.9(5) . . ?
C04J C04O H04Z 120.0 . . ?
C04L C04O H04Z 120.0 . . ?
C03S C04Q H04 119.8 . . ?
C03S C04Q C04R 120.4(5) . . ?
C04R C04Q H04 119.8 . . ?
C04Q C04R H9 120.2 . . ?
C04T C04R C04Q 119.6(4) . . ?
C04T C04R H9 120.2 . . ?
C04C C04T H10 119.8 . . ?
C04R C04T C04C 120.3(5) . . ?
C04R C04T H10 119.8 . . ?
C04N C04U H11 120.1 . . ?
C04N C04U C04Z 119.8(4) . . ?
C04Z C04U H11 120.1 . . ?
C02G C19 H19A 109.5 . . ?
C02G C19 H19B 109.5 . . ?
C02G C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C02U C0 H0A 109.5 . . ?
C02U C0 H0B 109.5 . . ?
C02U C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C02G C21 H21A 109.5 . . ?
C02G C21 H21B 109.5 . . ?
C02G C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C04M C04Z H12 120.1 . . ?
C04U C04Z C04M 119.7(5) . . ?
C04U C04Z H12 120.1 . . ?
C6 C23 C7 120.0 . . ?
C6 C23 C054 120.7(5) . . ?
C7 C23 C054 118.3(5) . . ?
C23 C6 H6A 120.0 . . ?
C22 C6 C23 120.0 . . ?
C22 C6 H6A 120.0 . . ?
C6 C22 H22 120.0 . . ?
C12 C22 C6 120.0 . . ?
C12 C22 H22 120.0 . . ?
C22 C12 H12A 120.0 . . ?
C22 C12 C2 120.0 . . ?
C2 C12 H12A 120.0 . . ?
C12 C2 H2A 120.0 . . ?
C12 C2 C7 120.0 . . ?
C7 C2 H2A 120.0 . . ?
C23 C7 H7A 120.0 . . ?
C2 C7 C23 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C23 C054 H05A 108.5 . . ?
C23 C054 H05B 108.5 . . ?
H05A C054 H05B 107.5 . . ?
N2A C054 C23 115.2(7) . . ?
N2A C054 H05A 108.5 . . ?
N2A C054 H05B 108.5 . . ?
C1H C5 C3 120.0 . . ?
C1H C5 C15 124.7(5) . . ?
C3 C5 C15 115.3(5) . . ?
C5 C1H H1H 120.0 . . ?
C13 C1H C5 120.0 . . ?
C13 C1H H1H 120.0 . . ?
C1H C13 H13 120.0 . . ?
C1H C13 C1G 120.0 . . ?
C1G C13 H13 120.0 . . ?
C13 C1G H1G 120.0 . . ?
C13 C1G C4 120.0 . . ?
C4 C1G H1G 120.0 . . ?
C1G C4 H4A 120.0 . . ?
C3 C4 C1G 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C5 C3 H3A 120.0 . . ?
C4 C3 C5 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C15 H15A 108.5 . . ?
C5 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N2B C15 C5 115.0(7) . . ?
N2B C15 H15A 108.5 . . ?
N2B C15 H15B 108.5 . . ?
C034 C14B H14B 126.1 . . ?
N2B C14B C034 107.7(7) . . ?
N2B C14B H14B 126.1 . . ?
C14B N2B C15 123.8(8) . . ?
C14B N2B N3A 109.4(6) . . ?
N3A N2B C15 126.1(8) . . ?
N0 N3B N2A 106.4(7) . . ?
C02U C1A H1AA 109.5 . . ?
C02U C1A H1AB 109.5 . . ?
C02U C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C02U C1B H1BA 109.5 . . ?
C02U C1B H1BB 109.5 . . ?
C02U C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C02U C1C H1CA 109.5 . . ?
C02U C1C H1CB 109.5 . . ?
C02U C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C02G C1D H1DA 109.5 . . ?
C02G C1D H1DB 109.5 . . ?
C02G C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C02G C1E H1EA 109.5 . . ?
C02G C1E H1EB 109.5 . . ?
C02G C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C02G C1F H1FA 109.5 . . ?
C02G C1F H1FB 109.5 . . ?
C02G C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
N3A N1 C034 109.9(7) . . ?
N1 N3A N2B 106.2(7) . . ?
N3B N2A C054 116.8(7) . . ?
C14A N2A C054 131.0(8) . . ?
C14A N2A N3B 111.8(6) . . ?
C034 C14A H14A 128.3 . . ?
N2A C14A C034 103.5(6) . . ?
N2A C14A H14A 128.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00S C01F C00T 179.0(2) . . . . ?
O001 C00S C01F C01B 1.6(4) . . . . ?
O001 C00S C01O C01U -179.2(2) . . . . ?
O001 C00S C01O C021 -6.3(4) . . . . ?
O003 C023 C02A N00B 88.4(3) . . . . ?
O003 C023 C02A C03J -97.8(4) . . . . ?
O004 C01A C01J C024 -172.6(2) . . . . ?
O004 C01A C01J C02V 9.1(4) . . . . ?
O005 C00K C00Y C00U -178.5(2) . . . . ?
O005 C00K C00Y C01G -3.1(4) . . . . ?
O006 C00V C01N C010 -176.1(2) . . . . ?
O006 C00V C01N C026 12.4(4) . . . . ?
O007 C01P C01Y C02F 175.4(2) . . . . ?
O007 C01P C01Y C02V -9.0(4) . . . . ?
N00A N01T N01V C03T -1.3(4) . . . . ?
N00B C02A C03J N00G -0.4(4) . . . . ?
C00C C00E C00P C00X 4.8(4) . . . . ?
C00C C00E C01M C02L -80.0(3) . . . . ?
C00C C00E C01M C02S 38.7(4) . . . . ?
C00C C00E C01M C035 160.9(3) . . . . ?
C00C C00I C014 O002 -174.7(2) . . . . ?
C00C C00I C014 C00X 5.6(4) . . . . ?
C00C C00I C01G C00Y -72.0(3) . . . . ?
C00D C00J C00K O005 177.7(2) . . . . ?
C00D C00J C00K C00Y 3.7(4) . . . . ?
C00D C00J C00W C00N -91.9(3) . . . . ?
C00D C00M C00U C00Y 1.3(4) . . . . ?
C00D C00M C029 C031 -177.7(3) . . . . ?
C00D C00M C029 C03L 62.1(3) . . . . ?
C00D C00M C029 C03N -56.7(3) . . . . ?
C00E C00C C00I C014 -1.1(4) . . . . ?
C00E C00C C00I C01G 175.2(2) . . . . ?
C00E C00P C00X C014 -0.7(4) . . . . ?
C00E C00P C00X C01K 179.7(2) . . . . ?
N00F C02E C02T O005 87.2(4) . . . . ?
N00F C02E C03D N009 0.3(4) . . . . ?
C00H C00L C00N C00V 0.8(4) . . . . ?
C00H C00L C00N C00W -174.6(2) . . . . ?
C00H C010 C01N C00V -2.1(4) . . . . ?
C00H C010 C01N C026 169.7(3) . . . . ?
C00I C00C C00E C00P -3.9(4) . . . . ?
C00I C00C C00E C01M 171.7(2) . . . . ?
C00J C00D C00M C00U -2.1(4) . . . . ?
C00J C00D C00M C029 179.6(2) . . . . ?
C00J C00K C00Y C00U -4.4(4) . . . . ?
C00J C00K C00Y C01G 171.0(2) . . . . ?
C00K O005 C02T C02E 24.3(4) . . . . ?
C00K C00J C00W C00N 81.5(3) . . . . ?
C00K C00Y C01G C00I -71.7(3) . . . . ?
C00L C00H C00Z C02K 52.7(3) . . . . ?
C00L C00H C00Z C02O 174.1(3) . . . . ?
C00L C00H C00Z C02Y -66.1(3) . . . . ?
C00L C00H C010 C01N -2.2(4) . . . . ?
C00L C00N C00V O006 176.7(2) . . . . ?
C00L C00N C00V C01N -5.3(4) . . . . ?
C00L C00N C00W C00J 44.7(3) . . . . ?
C00M C00D C00J C00K -0.3(4) . . . . ?
C00M C00D C00J C00W 173.2(2) . . . . ?
C00M C00U C00Y C00K 1.9(4) . . . . ?
C00M C00U C00Y C01G -173.5(2) . . . . ?
C00N C00V C01N C010 5.9(4) . . . . ?
C00N C00V C01N C026 -165.6(3) . . . . ?
C00O C00T C01F C00S -1.4(4) . . . . ?
C00O C00T C01F C01B 176.1(3) . . . . ?
C00P C00E C01M C02L 95.5(3) . . . . ?
C00P C00E C01M C02S -145.8(3) . . . . ?
C00P C00E C01M C035 -23.6(4) . . . . ?
C00P C00X C014 O002 175.6(2) . . . . ?
C00P C00X C014 C00I -4.8(4) . . . . ?
C00P C00X C01K C01E 59.5(3) . . . . ?
C00Q C011 C01I C02C -1.3(5) . . . . ?
C00Q C02I C02W C02C -1.3(5) . . . . ?
C00S O001 C01C C00Q -164.7(2) . . . . ?
C00S C01O C01U C00O 1.8(4) . . . . ?
C00S C01O C021 C01H -108.3(3) . . . . ?
C00T C00O C01U C01O 0.5(4) . . . . ?
C00T C00O C02G C20 8.9(5) . . . . ?
C00T C00O C02G C19 -86.3(4) . . . . ?
C00T C00O C02G C21 153.8(4) . . . . ?
C00T C00O C02G C1D -111.1(4) . . . . ?
C00T C00O C02G C1E 28.2(5) . . . . ?
C00T C00O C02G C1F 126.6(4) . . . . ?
C00U C00M C029 C031 4.1(4) . . . . ?
C00U C00M C029 C03L -116.1(3) . . . . ?
C00U C00M C029 C03N 125.1(3) . . . . ?
C00U C00Y C01G C00I 103.6(3) . . . . ?
C00V O006 C02J C022 180.0(2) . . . . ?
C00V C00N C00W C00J -130.5(3) . . . . ?
C00V C01N C026 C019 111.5(3) . . . . ?
C00W C00J C00K O005 4.1(4) . . . . ?
C00W C00J C00K C00Y -169.9(2) . . . . ?
C00W C00N C00V O006 -7.9(4) . . . . ?
C00W C00N C00V C01N 170.1(2) . . . . ?
C00Z C00H C00L C00N 176.1(2) . . . . ?
C00Z C00H C010 C01N -175.3(3) . . . . ?
C010 C00H C00L C00N 2.8(4) . . . . ?
C010 C00H C00Z C02K -134.4(3) . . . . ?
C010 C00H C00Z C02O -13.0(4) . . . . ?
C010 C00H C00Z C02Y 106.8(3) . . . . ?
C010 C01N C026 C019 -60.0(3) . . . . ?
C011 C00Q C01C O001 66.9(3) . . . . ?
C011 C00Q C02I C02W 1.7(5) . . . . ?
C011 C01I C02C C02M -179.6(3) . . . . ?
C011 C01I C02C C02W 1.7(5) . . . . ?
C013 C01B C01F C00S 123.4(3) . . . . ?
C013 C01B C01F C00T -53.9(3) . . . . ?
C013 C01Q C025 C027 2.3(4) . . . . ?
C013 C01Q C025 C02X -176.8(3) . . . . ?
C014 O002 C02N C028 178.9(2) . . . . ?
C014 C00I C01G C00Y 104.1(3) . . . . ?
C014 C00X C01K C01E -120.2(3) . . . . ?
C016 O003 C023 C02A -31.2(4) . . . . ?
C016 C00R C020 C017 61.1(3) . . . . ?
C016 C00R C027 C025 0.7(4) . . . . ?
C016 C013 C01B C01F -65.8(3) . . . . ?
C016 C013 C01Q C025 1.3(4) . . . . ?
C017 C01A C01J C024 7.5(4) . . . . ?
C017 C01A C01J C02V -170.9(3) . . . . ?
N0 C034 C03Y O008 -111.2(8) . . . . ?
N0 C034 C14A N2A -2.5(9) . . . . ?
N0 N3B N2A C054 -168.8(9) . . . . ?
N0 N3B N2A C14A 4.1(11) . . . . ?
C01A O004 C03Q C02H 172.1(3) . . . . ?
C01A C017 C01S C012 1.5(4) . . . . ?
C01A C017 C020 C00R -105.8(3) . . . . ?
C01A C01J C024 C012 -1.4(4) . . . . ?
C01A C01J C02V C01Y 123.4(3) . . . . ?
C01B C013 C016 O003 0.4(4) . . . . ?
C01B C013 C016 C00R 174.6(3) . . . . ?
C01B C013 C01Q C025 -177.3(3) . . . . ?
C01C O001 C00S C01F 94.0(3) . . . . ?
C01C O001 C00S C01O -90.7(3) . . . . ?
C01C C00Q C011 C01I -179.7(3) . . . . ?
C01C C00Q C02I C02W -179.0(3) . . . . ?
N01D N00B C02A C023 175.2(3) . . . . ?
N01D N00B C02A C03J 0.3(4) . . . . ?
N01D N00G C03J C02A 0.4(4) . . . . ?
N01D N00G C047 C03S 84.7(5) . . . . ?
C01F C00S C01O C01U -3.9(4) . . . . ?
C01F C00S C01O C021 169.0(2) . . . . ?
C01G C00I C014 O002 9.1(4) . . . . ?
C01G C00I C014 C00X -170.6(2) . . . . ?
C01H C01P C01Y C02F -6.9(4) . . . . ?
C01H C01P C01Y C02V 168.6(3) . . . . ?
C01H C01R C02B C02F -2.3(4) . . . . ?
C01H C01R C02B C037 -179.2(3) . . . . ?
C01I C02C C02M C03C 169.9(4) . . . . ?
C01I C02C C02W C02I -0.5(5) . . . . ?
C01K C00X C014 O002 -4.8(4) . . . . ?
C01K C00X C014 C00I 174.9(2) . . . . ?
C01K C01E C01L O008 -1.3(4) . . . . ?
C01K C01E C01L C019 -175.0(3) . . . . ?
C01K C01E C01W C015 175.4(3) . . . . ?
C01L O008 C03Y C034 -16.9(4) . . . . ?
C01L C019 C01Z C015 1.5(4) . . . . ?
C01L C019 C026 C01N -67.0(3) . . . . ?
C01L C01E C01K C00X 80.0(3) . . . . ?
C01L C01E C01W C015 -1.2(4) . . . . ?
C01M C00E C00P C00X -170.8(2) . . . . ?
C01O C00S C01F C00T 3.7(4) . . . . ?
C01O C00S C01F C01B -173.6(2) . . . . ?
C01P O007 C04D C03T 149.7(3) . . . . ?
C01P C01H C01R C02B -1.9(4) . . . . ?
C01P C01H C021 C01O 72.4(3) . . . . ?
C01P C01Y C02F C02B 2.5(4) . . . . ?
C01P C01Y C02V C01J -88.5(3) . . . . ?
C01Q C013 C016 O003 -178.2(2) . . . . ?
C01Q C013 C016 C00R -4.1(4) . . . . ?
C01Q C013 C01B C01F 112.8(3) . . . . ?
C01Q C025 C027 C00R -3.4(5) . . . . ?
C01Q C025 C02X C03R -66.6(4) . . . . ?
C01Q C025 C02X C03V 173.0(3) . . . . ?
C01Q C025 C02X C03W 53.0(4) . . . . ?
C01R C01H C01P O007 -175.8(2) . . . . ?
C01R C01H C01P C01Y 6.7(4) . . . . ?
C01R C01H C021 C01O -98.5(3) . . . . ?
C01R C02B C02F C01Y 2.1(4) . . . . ?
C01R C02B C037 C048 60.4(4) . . . . ?
C01R C02B C037 C04A -178.1(3) . . . . ?
C01R C02B C037 C04G -61.9(4) . . . . ?
C01S C012 C024 C01J -4.3(4) . . . . ?
C01S C012 C02U C17 -32.7(5) . . . . ?
C01S C012 C02U C18 104.7(5) . . . . ?
C01S C012 C02U C0 -131.8(4) . . . . ?
C01S C012 C02U C1A -157.1(4) . . . . ?
C01S C012 C02U C1B -13.4(5) . . . . ?
C01S C012 C02U C1C 86.5(5) . . . . ?
C01S C017 C01A O004 172.5(2) . . . . ?
C01S C017 C01A C01J -7.6(4) . . . . ?
C01S C017 C020 C00R 70.5(3) . . . . ?
N01T N00A C03X C03T -0.9(4) . . . . ?
N01T N00A C041 C03U -70.0(4) . . . . ?
N01T N01V C03T C03X 0.7(4) . . . . ?
N01T N01V C03T C04D -179.3(3) . . . . ?
C01U C00O C00T C01F -0.7(4) . . . . ?
C01U C00O C02G C20 -169.2(4) . . . . ?
C01U C00O C02G C19 95.6(4) . . . . ?
C01U C00O C02G C21 -24.3(5) . . . . ?
C01U C00O C02G C1D 70.9(5) . . . . ?
C01U C00O C02G C1E -149.9(4) . . . . ?
C01U C00O C02G C1F -51.5(5) . . . . ?
C01U C01O C021 C01H 64.6(3) . . . . ?
N01V C03T C03X N00A 0.1(4) . . . . ?
N01V C03T C04D O007 -95.9(4) . . . . ?
C01W C015 C01Z C019 -1.1(4) . . . . ?
C01W C015 C02D C03G -8.8(4) . . . . ?
C01W C015 C02D C03Z -129.1(3) . . . . ?
C01W C015 C02D C043 110.9(3) . . . . ?
C01W C01E C01K C00X -96.6(3) . . . . ?
C01W C01E C01L O008 175.4(2) . . . . ?
C01W C01E C01L C019 1.6(4) . . . . ?
N01X N009 C03D C02E -0.2(4) . . . . ?
N01X N009 C044 C03P 67.0(4) . . . . ?
N01X N00F C02E C02T -179.1(3) . . . . ?
N01X N00F C02E C03D -0.3(4) . . . . ?
C01Z C015 C01W C01E 0.9(4) . . . . ?
C01Z C015 C02D C03G 174.9(3) . . . . ?
C01Z C015 C02D C03Z 54.6(4) . . . . ?
C01Z C015 C02D C043 -65.4(4) . . . . ?
C01Z C019 C01L O008 -175.3(2) . . . . ?
C01Z C019 C01L C01E -1.8(4) . . . . ?
C01Z C019 C026 C01N 105.4(3) . . . . ?
C020 C00R C016 O003 -3.1(4) . . . . ?
C020 C00R C016 C013 -177.6(3) . . . . ?
C020 C00R C027 C025 -178.6(3) . . . . ?
C020 C017 C01A O004 -11.1(4) . . . . ?
C020 C017 C01A C01J 168.8(3) . . . . ?
C020 C017 C01S C012 -175.0(3) . . . . ?
C021 C01H C01P O007 13.4(4) . . . . ?
C021 C01H C01P C01Y -164.2(3) . . . . ?
C021 C01H C01R C02B 169.2(3) . . . . ?
C021 C01O C01U C00O -171.4(3) . . . . ?
C022 C038 C03E C02P -1.3(6) . . . . ?
C022 C03H C03O C02P 0.9(6) . . . . ?
C023 O003 C016 C00R 115.9(3) . . . . ?
C023 O003 C016 C013 -69.8(3) . . . . ?
C023 C02A C03J N00G -174.8(3) . . . . ?
C024 C012 C01S C017 4.3(4) . . . . ?
C024 C012 C02U C17 151.8(4) . . . . ?
C024 C012 C02U C18 -70.7(5) . . . . ?
C024 C012 C02U C0 52.7(5) . . . . ?
C024 C012 C02U C1A 27.4(5) . . . . ?
C024 C012 C02U C1B 171.1(4) . . . . ?
C024 C012 C02U C1C -89.0(5) . . . . ?
C024 C01J C02V C01Y -54.9(4) . . . . ?
C026 C019 C01L O008 -2.7(4) . . . . ?
C026 C019 C01L C01E 170.8(3) . . . . ?
C026 C019 C01Z C015 -171.1(3) . . . . ?
C027 C00R C016 O003 177.5(2) . . . . ?
C027 C00R C016 C013 3.1(4) . . . . ?
C027 C00R C020 C017 -119.5(3) . . . . ?
C027 C025 C02X C03R 114.3(3) . . . . ?
C027 C025 C02X C03V -6.0(5) . . . . ?
C027 C025 C02X C03W -126.0(3) . . . . ?
C028 C03B C03K C02Z -0.7(5) . . . . ?
C028 C03I C03M C02Z 0.3(5) . . . . ?
C029 C00M C00U C00Y 179.6(3) . . . . ?
C02A N00B N01D N00G 0.0(4) . . . . ?
C02C C02M C03C C02P 176.0(3) . . . . ?
C02D C015 C01W C01E -175.6(3) . . . . ?
C02D C015 C01Z C019 175.5(3) . . . . ?
C02E N00F N01X N009 0.2(4) . . . . ?
C02F C01Y C02V C01J 87.0(3) . . . . ?
C02F C02B C037 C048 -116.3(4) . . . . ?
C02F C02B C037 C04A 5.2(4) . . . . ?
C02F C02B C037 C04G 121.4(3) . . . . ?
C02G C00O C00T C01F -178.8(3) . . . . ?
C02G C00O C01U C01O 178.7(3) . . . . ?
C02H C033 C03A C02R 0.3(5) . . . . ?
C02H C036 C03F C02R 0.0(5) . . . . ?
C02I C00Q C011 C01I -0.4(4) . . . . ?
C02I C00Q C01C O001 -112.4(3) . . . . ?
C02J O006 C00V C00N -86.2(3) . . . . ?
C02J O006 C00V C01N 95.7(3) . . . . ?
C02J C022 C038 C03E -177.9(3) . . . . ?
C02J C022 C03H C03O 178.1(3) . . . . ?
C02M C02C C02W C02I -179.0(3) . . . . ?
C02N O002 C014 C00I 84.8(3) . . . . ?
C02N O002 C014 C00X -95.5(3) . . . . ?
C02N C028 C03B C03K 179.4(3) . . . . ?
C02N C028 C03I C03M -179.2(3) . . . . ?
C02R C030 C039 C02Z -179.8(3) . . . . ?
C02T O005 C00K C00J 83.1(3) . . . . ?
C02T O005 C00K C00Y -102.7(3) . . . . ?
C02T C02E C03D N009 179.0(3) . . . . ?
C02U C012 C01S C017 -171.3(3) . . . . ?
C02U C012 C024 C01J 171.3(3) . . . . ?
C02V C01J C024 C012 176.9(3) . . . . ?
C02V C01Y C02F C02B -173.2(3) . . . . ?
C02W C02C C02M C03C -11.6(6) . . . . ?
C02X C025 C027 C00R 175.7(3) . . . . ?
C030 C02R C03A C033 179.2(3) . . . . ?
C030 C02R C03F C036 -179.4(3) . . . . ?
C033 C02H C036 C03F -0.6(5) . . . . ?
C033 C02H C03Q O004 -114.3(3) . . . . ?
C034 N0 N3B N2A -5.5(11) . . . . ?
C034 C14B N2B C15 171.8(8) . . . . ?
C034 C14B N2B N3A 1.0(10) . . . . ?
C034 N1 N3A N2B 2.3(12) . . . . ?
C036 C02H C033 C03A 0.4(5) . . . . ?
C036 C02H C03Q O004 66.9(4) . . . . ?
C037 C02B C02F C01Y 178.9(3) . . . . ?
C038 C022 C02J O006 -67.8(4) . . . . ?
C038 C022 C03H C03O 0.3(5) . . . . ?
C039 C02Z C03K C03B -176.5(3) . . . . ?
C039 C02Z C03M C03I 176.6(3) . . . . ?
C03A C02R C030 C039 -179.9(3) . . . . ?
C03A C02R C03F C036 0.7(5) . . . . ?
C03B C028 C02N O002 111.2(3) . . . . ?
C03B C028 C03I C03M 3.9(5) . . . . ?
C03C C02P C03E C038 -178.6(4) . . . . ?
C03C C02P C03O C03H 178.8(4) . . . . ?
C03D N009 N01X N00F 0.1(4) . . . . ?
C03D N009 C044 C03P -115.9(4) . . . . ?
C03D C02E C02T O005 -91.3(4) . . . . ?
C03E C02P C03C C02M 1.1(6) . . . . ?
C03E C02P C03O C03H -2.1(6) . . . . ?
C03F C02R C030 C039 0.1(5) . . . . ?
C03F C02R C03A C033 -0.8(5) . . . . ?
C03H C022 C02J O006 114.5(3) . . . . ?
C03H C022 C038 C03E -0.1(5) . . . . ?
C03I C028 C02N O002 -65.6(4) . . . . ?
C03I C028 C03B C03K -3.7(5) . . . . ?
C03J N00G N01D N00B -0.2(4) . . . . ?
C03J N00G C047 C03S -93.2(5) . . . . ?
C03K C02Z C039 C030 2.5(6) . . . . ?
C03K C02Z C03M C03I -4.6(5) . . . . ?
C03M C02Z C039 C030 -178.9(4) . . . . ?
C03M C02Z C03K C03B 4.8(5) . . . . ?
C03O C02P C03C C02M -179.9(4) . . . . ?
C03O C02P C03E C038 2.4(6) . . . . ?
C03P C042 C04J C04O -0.1(7) . . . . ?
C03P C046 C04L C04O -1.1(7) . . . . ?
C03Q O004 C01A C017 -83.1(3) . . . . ?
C03Q O004 C01A C01J 97.0(3) . . . . ?
C03Q C02H C033 C03A -178.4(3) . . . . ?
C03Q C02H C036 C03F 178.3(3) . . . . ?
C03S C040 C04C C04T -0.8(7) . . . . ?
C03S C04Q C04R C04T -0.1(8) . . . . ?
C03U C045 C04N C04U -3.5(7) . . . . ?
C03U C04M C04Z C04U -1.4(10) . . . . ?
C03X N00A N01T N01V 1.4(4) . . . . ?
C03X N00A C041 C03U 110.9(4) . . . . ?
C03X C03T C04D O007 84.0(5) . . . . ?
C03Y O008 C01L C019 -84.2(4) . . . . ?
C03Y O008 C01L C01E 102.0(3) . . . . ?
C03Y C034 C14B N2B 173.5(5) . . . . ?
C03Y C034 N1 N3A -176.3(7) . . . . ?
C03Y C034 C14A N2A -179.4(5) . . . . ?
C040 C03S C047 N00G -52.0(5) . . . . ?
C040 C03S C04Q C04R 1.2(7) . . . . ?
C040 C04C C04T C04R 2.0(7) . . . . ?
C041 N00A N01T N01V -177.9(3) . . . . ?
C041 N00A C03X C03T 178.2(3) . . . . ?
C041 C03U C045 C04N -175.2(4) . . . . ?
C041 C03U C04M C04Z 177.6(5) . . . . ?
C042 C03P C044 N009 49.3(5) . . . . ?
C042 C03P C046 C04L -0.3(6) . . . . ?
C042 C04J C04O C04L -1.2(7) . . . . ?
C044 N009 N01X N00F 177.7(3) . . . . ?
C044 N009 C03D C02E -177.5(3) . . . . ?
C044 C03P C042 C04J 178.6(4) . . . . ?
C044 C03P C046 C04L -178.0(4) . . . . ?
C045 C03U C041 N00A -44.1(5) . . . . ?
C045 C03U C04M C04Z 1.1(8) . . . . ?
C045 C04N C04U C04Z 3.1(9) . . . . ?
C046 C03P C042 C04J 0.8(6) . . . . ?
C046 C03P C044 N009 -133.0(4) . . . . ?
C046 C04L C04O C04J 1.8(7) . . . . ?
C047 N00G N01D N00B -178.5(3) . . . . ?
C047 N00G C03J C02A 178.5(4) . . . . ?
C047 C03S C040 C04C -176.3(4) . . . . ?
C047 C03S C04Q C04R 176.7(4) . . . . ?
C04D O007 C01P C01H 70.7(4) . . . . ?
C04D O007 C01P C01Y -111.7(3) . . . . ?
C04D C03T C03X N00A -179.9(3) . . . . ?
C04M C03U C041 N00A 139.4(4) . . . . ?
C04M C03U C045 C04N 1.4(6) . . . . ?
C04N C04U C04Z C04M -0.7(10) . . . . ?
C04Q C03S C040 C04C -0.8(6) . . . . ?
C04Q C03S C047 N00G 132.6(4) . . . . ?
C04Q C04R C04T C04C -1.6(8) . . . . ?
C23 C6 C22 C12 0.0 . . . . ?
C23 C054 N2A N3B 89.2(11) . . . . ?
C23 C054 N2A C14A -82.0(13) . . . . ?
C6 C23 C7 C2 0.0 . . . . ?
C6 C23 C054 N2A 180.0(6) . . . . ?
C6 C22 C12 C2 0.0 . . . . ?
C22 C12 C2 C7 0.0 . . . . ?
C12 C2 C7 C23 0.0 . . . . ?
C7 C23 C6 C22 0.0 . . . . ?
C7 C23 C054 N2A -11.6(12) . . . . ?
C054 C23 C6 C22 168.2(9) . . . . ?
C054 C23 C7 C2 -168.5(8) . . . . ?
C054 N2A C14A C034 170.6(9) . . . . ?
C5 C1H C13 C1G 0.0 . . . . ?
C5 C15 N2B C14B -95.0(11) . . . . ?
C5 C15 N2B N3A 74.2(13) . . . . ?
C1H C5 C3 C4 0.0 . . . . ?
C1H C5 C15 N2B 42.3(12) . . . . ?
C1H C13 C1G C4 0.0 . . . . ?
C13 C1G C4 C3 0.0 . . . . ?
C1G C4 C3 C5 0.0 . . . . ?
C3 C5 C1H C13 0.0 . . . . ?
C3 C5 C15 N2B -137.4(7) . . . . ?
C15 C5 C1H C13 -179.7(8) . . . . ?
C15 C5 C3 C4 179.8(8) . . . . ?
C15 N2B N3A N1 -172.6(10) . . . . ?
C14B C034 C03Y O008 82.3(7) . . . . ?
C14B C034 N1 N3A -1.8(11) . . . . ?
C14B N2B N3A N1 -2.1(11) . . . . ?
N3B N0 C034 C03Y -178.1(6) . . . . ?
N3B N0 C034 C14A 5.1(11) . . . . ?
N3B N2A C14A C034 -1.0(9) . . . . ?
N1 C034 C03Y O008 -105.2(8) . . . . ?
N1 C034 C14B N2B 0.5(10) . . . . ?
C14A C034 C03Y O008 65.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_mo_li99rctt_0m
_database_code_depnum_ccdc_archive 'CCDC 2225310'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_audit_creation_date             2022-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C120 H136 O8), 3(C2 H3 N)'
_chemical_formula_sum            'C246 H281 N3 O16'
_chemical_formula_weight         3535.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   24.1545(11)
_cell_length_b                   24.3029(11)
_cell_length_c                   24.3840(11)
_cell_angle_alpha                71.5030(10)
_cell_angle_beta                 80.835(2)
_cell_angle_gamma                89.852(2)
_cell_volume                     13383.7(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1439 before and 0.0548 after correction. The Ratio of minimum to maximum transmission is 0.8714. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3812
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            133009
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.106
_diffrn_reflns_theta_max         25.106
_diffrn_reflns_theta_min         1.408
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                26921
_reflns_number_total             47140
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2072
_refine_ls_number_reflns         47140
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.1888
_refine_ls_R_factor_gt           0.1393
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1900P)²+40.9308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3763
_refine_ls_wR_factor_ref         0.4071
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C08S-C08W
 2.55 with sigma of 0.02
 C87-C08I
 2.55 with sigma of 0.02
 C09A-C08I
 2.5 with sigma of 0.02
 C8DA-C4DA = C9DA-C8DA = C8EA-C8DA
 1.54 with sigma of 0.02
 C35B-C30B = C36A-C35B = C36A-C26A
 1.38 with sigma of 0.01
 C07H-C06G = C8DA-C1J
 1.54 with sigma of 0.01
 C2FA-C04X = C3FA-C06F = C3FA-C07N = C0EA-C04X = C3FA-C076 = C1FA-C04X
 1.52 with sigma of 0.02
 O004-C0
 1.32 with sigma of 0.01
 C5AA-C6BA
 2.55 with sigma of 0.02
 C081-C088
 2.55 with sigma of 0.02
 C109-C78
 2.55 with sigma of 0.02
 C090-C97
 2.55 with sigma of 0.02
 C090-C08Z
 2.55 with sigma of 0.02
 C97-C08Z
 2.5 with sigma of 0.02
 C09A-C04O \\sim C08S-C04O \\sim C08I-C04O \\sim C1EA-C04O \\sim C87-C04O \\sim
C08W-C04O
 with sigma of 0.01
 C05W-C04V \\sim C04V-C012 \\sim C03A-C012 \\sim C0AA-C03A \\sim C76-C05W \\sim
C76-C0AA
 with sigma of 0.01
 C4CA-C1BA \\sim C4CA-C00X \\sim C03L-C00X \\sim C122-C03L \\sim C122-C102
\\sim C1BA-C102
 with sigma of 0.01
 C7EA-C05H \\sim C7EA-C00X \\sim C046-C00X \\sim C05T-C046
 with sigma of 0.01
 C82-C07T \\sim C096-C07T \\sim C093-C07T
 with sigma of 0.01
 C0FA-C04R \\sim C04R-C01S \\sim C3CA-C01S
 with sigma of 0.01
 C32B-C25B \\sim C32B-C24B
 with sigma of 0.02
 C26B-C20 \\sim C36B-C26B \\sim C36B-C35A \\sim C35A-C30A
 with sigma of 0.01
 C14B-C01N \\sim C1AB-C14B \\sim C1AB-C16B \\sim C16B-C01C
 with sigma of 0.01
 C14A-C01N \\sim C1J-C14A \\sim C16A-C1J \\sim C16A-C01C
 with sigma of 0.01
 C069-C05A \\sim C069-C065 \\sim C05A-C01I \\sim C0DA-C01I
 with sigma of 0.01
 C89-C88 \\sim C25B-C103
 with sigma of 0.01
 C36A-C04X \\sim C3FA-C36B
 with sigma of 0.01
 C07S-C03U \\sim C7AA-C03U \\sim C07G-C03U \\sim C5DA-C03U \\sim C07Z-C03U
\\sim C7BA-C03U
 with sigma of 0.005
 C1K-C088 \\sim C5AA-C1A \\sim C1K-C081 \\sim C6BA-C1A \\sim C4FA-C1A \\sim
C1K-C078
 with sigma of 0.01
 C86-C061 \\sim C9AA-C061 \\sim C9AA-C023 \\sim C8BA-C023 \\sim C8BA-C129 \\sim
C86-C129
 with sigma of 0.01
 C125-C120 \\sim C120-C050 \\sim C3BA-C050 \\sim C3BA-C01K \\sim C52-C01K \\sim
C52-C125
 with sigma of 0.01
 C04Z-C045 \\sim C045-C017 \\sim C9EA-C017 \\sim C9EA-C05J \\sim C05J-C04K
\\sim C04Z-C04K
 with sigma of 0.01
 C0BA-C05F \\sim C56-C05F \\sim C56-C05R \\sim C06T-C05R \\sim C118-C06T \\sim
C118-C0BA
 with sigma of 0.01
 C099-C05Q \\sim C090-C05Q \\sim C109-C05Q \\sim C08Z-C05Q \\sim C78-C05Q \\sim
C97-C05Q
 with sigma of 0.01
 C08D-C07W \\sim C6DA-C107 \\sim C107-C106 \\sim C3EA-C107 \\sim C07W-C072
\\sim C08Y-C07W
 with sigma of 0.01
 C1Q-C08U \\sim C1Q-C108 \\sim C96-C1Q \\sim C1F-C08K \\sim C1F-C08N \\sim
C1F-C095
 with sigma of 0.01
 C07P-C06P \\sim C07B-C06P \\sim C08J-C06P
 with sigma of 0.01
 C1N-C07C \\sim C2EA-C1N \\sim C2BA-C1N \\sim C1N-C07Y \\sim C1N-C06O \\sim
C5FA-C1N
 with sigma of 0.01
 C48-C14 \\sim C1O-C14 \\sim C1P-C1O \\sim C43-C1P
 with sigma of 0.01
 C1R-C1E \\sim C1R-C1D \\sim C1G-C1R
 with sigma of 0.01
 C1G-C1R \\sim C1T-C1R \\sim C1R-C1S \\sim C1R-C1D \\sim C1R-C1U \\sim C1R-C1E
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C06U) = Uanis(C06Z) = Uanis(C071) = Uanis(C077) = Uanis(C07V) =
Uanis(C089) = Uanis(C08A) = Uanis(C08C)
Uanis(C00X) = Uanis(C03L) = Uanis(C046) = Uanis(C05H) = Uanis(C05L) =
Uanis(C05T) = Uanis(C102) = Uanis(C122) = Uanis(C1BA) = Uanis(C4CA) =
Uanis(C7EA)
Uanis(C01I) = Uanis(C4AA) = Uanis(C115) = Uanis(C114) = Uanis(C123) =
Uanis(C04U) = Uanis(C05A) = Uanis(C065) = Uanis(C069) = Uanis(C06R) =
Uanis(C0DA)
Uanis(C01S) = Uanis(C3AA) = Uanis(C06D) = Uanis(C83) = Uanis(C121) =
Uanis(C043) = Uanis(C04R) = Uanis(C05V) = Uanis(C060) = Uanis(C3CA) =
Uanis(C0FA)
Uanis(C012) = Uanis(C1AA) = Uanis(C066) = Uanis(C058) = Uanis(C4BA) =
Uanis(C2AA) = Uanis(C03A) = Uanis(C04V) = Uanis(C05W) = Uanis(C76) = Uanis(C0AA)
Uanis(C0) = Uanis(C33B) = Uanis(C24B) = Uanis(C25B) = Uanis(C30B) = Uanis(C32B)
= Uanis(C34B) = Uanis(C35B) = Uanis(C37B) = Uanis(C38) = Uanis(C39) =
Uanis(C40) = Uanis(C88) = Uanis(C89) = Uanis(C103) = Uanis(C35A) = Uanis(C37A)
= Uanis(C34A) = Uanis(C1H) = Uanis(C25A) = Uanis(C32A) = Uanis(C20) =
Uanis(C01V) = Uanis(C22B) = Uanis(C9) = Uanis(C23B) = Uanis(C26B) = Uanis(C30A)
= Uanis(C22A) = Uanis(C1I) = Uanis(C23A) = Uanis(C33A) = Uanis(C24A) =
Uanis(C26A) = Uanis(C29B) = Uanis(C36B) = Uanis(C36A) = Uanis(C29A) =
Uanis(C28B) = Uanis(C28A)
Uanis(C04X) = Uanis(C06F) = Uanis(C076) = Uanis(C07N) = Uanis(C0EA) =
Uanis(C1FA) = Uanis(C2FA) = Uanis(C3FA)
Uanis(C07T) = Uanis(C08V) = Uanis(C093) = Uanis(C094) = Uanis(C096) =
Uanis(C81) = Uanis(C82) = Uanis(C105)
Uanis(C04O) = Uanis(C08I) = Uanis(C08S) = Uanis(C08W) = Uanis(C09A) =
Uanis(C87) = Uanis(C1EA)
Uanis(C1A) = Uanis(C078) = Uanis(C081) = Uanis(C088) = Uanis(C5AA) =
Uanis(C6BA) = Uanis(C1K) = Uanis(C4FA)
Uanis(C07S) = Uanis(C03U) = Uanis(C07Z) = Uanis(C07G)
Uanis(C07A) = Uanis(C1C) = Uanis(C07I) = Uanis(C06M)
Uanis(C07H) = Uanis(C075) = Uanis(C067) = Uanis(C06G)
Uanis(C132) = Uanis(C073) = Uanis(C06K) = Uanis(C8AA) = Uanis(C131) =
Uanis(C05F) = Uanis(C05R) = Uanis(C06T) = Uanis(C118) = Uanis(C0BA)
Uanis(C7DA) = Uanis(C126) = Uanis(C127) = Uanis(C128) = Uanis(C55) =
Uanis(C045) = Uanis(C04K) = Uanis(C04Z) = Uanis(C05J) = Uanis(C9EA)
Uanis(C9BA) = Uanis(C05U) = Uanis(C119) = Uanis(C124) = Uanis(C51) = Uanis(C52)
= Uanis(C050) = Uanis(C120) = Uanis(C125) = Uanis(C3BA)
Uanis(C074) = Uanis(C06H) = Uanis(C130) = Uanis(C53) = Uanis(C061) = Uanis(C86)
= Uanis(C129) = Uanis(C9AA) = Uanis(C8BA) = Uanis(C54)
Uanis(C109) = Uanis(C08Z) = Uanis(C78) = Uanis(C97) = Uanis(C099) = Uanis(C090)
Uanis(C14) = Uanis(C1O) = Uanis(C1P)
Uanis(C1Q) = Uanis(C1F)
Uanis(C5FA) = Uanis(C06O)
Uanis(C07C) = Uanis(C2EA)
Uanis(C2BA) = Uanis(C07Y)
Uanis(C1F) = Uanis(C08K) = Uanis(C08N) = Uanis(C08U) = Uanis(C095) = Uanis(C96)
= Uanis(C108) = Uanis(C1Q)
Uanis(C072) = Uanis(C07W) = Uanis(C08D) = Uanis(C08Y) = Uanis(C107) =
Uanis(C106) = Uanis(C6DA) = Uanis(C3EA)
Uanis(C06O) = Uanis(C07C) = Uanis(C07Y) = Uanis(C2BA) = Uanis(C2EA) =
Uanis(C1N) = Uanis(C5FA)
Uanis(C07P) = Uanis(C06P) = Uanis(C08J) = Uanis(C07B)
Uanis(C062) = Uanis(C04M) = Uanis(C04Q) = Uanis(C05O)
Uanis(C1T) = Uanis(C1D) = Uanis(C1R) = Uanis(C1E)
Uanis(C14) = Uanis(C1O) = Uanis(C1P) = Uanis(C43) = Uanis(C02F) = Uanis(C48)
Uanis(C07X) = Uanis(C087) = Uanis(C08B) = Uanis(C07E) = Uanis(C082) =
Uanis(C07U) = Uanis(C07J) = Uanis(C07Q)
4. Others
 Fixed Sof: H00A(0.45) H00H(0.55) C1AA(0.55) H1AA(0.55) C066(0.55) H066(0.55)
 C058(0.55) C4BA(0.55) H4BA(0.55) C2AA(0.55) H2AA(0.55) C7DA(0.5) H7DA(0.5)
 C126(0.5) H126(0.5) C127(0.5) C128(0.5) H128(0.5) C55(0.5) H55(0.5) C4AA(0.45)
 H4AA(0.45) C115(0.45) H115(0.45) C114(0.45) C123(0.45) H123(0.45) C04U(0.45)
 H04U(0.45) C9BA(0.5) H9BA(0.5) C05U(0.5) H05U(0.5) C119(0.5) C124(0.5)
 H124(0.5) C51(0.5) H51(0.5) C3AA(0.45) H3AA(0.45) C06D(0.45) H06D(0.45)
 C83(0.45) C121(0.45) H121(0.45) C043(0.45) H043(0.45) C0(0.55) C54(0.5)
 H54(0.5) C074(0.5) H074(0.5) C06H(0.5) C130(0.5) H130(0.5) C53(0.5) H53(0.5)
 C16(0.45) H16(0.45) C1B(0.45) C1M(0.45) H1M(0.45) C132(0.5) H132(0.5)
 C073(0.5) H073(0.5) C06K(0.5) C8AA(0.5) H8AA(0.5) C131(0.5) H131(0.5)
 C22B(0.45) C9(0.45) C23B(0.45) H23B(0.45) C29B(0.45) C33B(0.45) H33B(0.45)
 C24B(0.45) C25B(0.45) C03A(0.45) H03A(0.45) C14B(0.6) H14B(0.6) C26B(0.45)
 H26B(0.45) C03L(0.45) H03L(0.45) C28B(0.45) H28A(0.45) H28B(0.45) C16B(0.6)
 H16B(0.6) C30B(0.55) C045(0.5) H045(0.5) C046(0.55) H046(0.55) C52(0.5)
 H52(0.5) C1AB(0.6) C32B(0.45) H32A(0.45) H32B(0.45) C34B(0.55) C35B(0.55)
 H35B(0.55) C36B(0.45) C04K(0.5) C04R(0.55) H04R(0.55) C14(0.55) H14(0.55)
 C04V(0.45) H04V(0.45) C04X(0.55) C04Z(0.5) H04Z(0.5) C050(0.5) H050(0.5)
 C05A(0.55) H05A(0.55) C37B(0.55) H37A(0.55) H37B(0.55) C05F(0.5) H05F(0.5)
 C05H(0.55) H05H(0.55) C1A(0.45) C05J(0.5) H05J(0.5) C05L(0.55) C05R(0.5)
 H05R(0.5) C1C(0.65) C05T(0.55) H05T(0.55) C05V(0.55) H05V(0.55) C05W(0.45)
 H05W(0.45) C060(0.55) C061(0.5) H061(0.5) C38(0.55) H38(0.55) C065(0.55)
 C067(0.75) H06A(0.75) H06B(0.75) H06C(0.75) C069(0.55) H069(0.55) C39(0.55)
 H39(0.55) C120(0.5) C06F(0.45) H06E(0.45) H06F(0.45) H06G(0.45) C06G(0.75)
 C06M(0.65) H06H(0.65) H06I(0.65) H06J(0.65) C06O(0.5) H06Y(0.5) H(0.5) HA(0.5)
 C06R(0.55) H06R(0.55) C06T(0.5) H06(0.5) C06U(0.55) H06U(0.55) C40(0.55)
 C1F(0.5) C06Z(0.55) H06Z(0.55) C071(0.55) H071(0.55) C072(0.55) H9AA(0.55)
 HB(0.55) HC(0.55) C075(0.75) H07D(0.75) H07E(0.75) H07F(0.75) C076(0.45)
 H07G(0.45) H07H(0.45) H07I(0.45) C077(0.55) H077(0.55) C078(0.55) H07J(0.55)
 H07K(0.55) H07L(0.55) C07A(0.65) H07M(0.65) H07N(0.65) H07O(0.65) C07C(0.5)
 H2BA(0.5) HF(0.5) HG(0.5) C07E(0.5) H3BA(0.5) C07G(0.6) H07P(0.6) H07Q(0.6)
 H07R(0.6) C07H(0.75) H07S(0.75) H07T(0.75) H07U(0.75) C07I(0.65) H07V(0.65)
 H07W(0.65) H07X(0.65) C07J(0.5) H5BA(0.5) C07N(0.45) H07Y(0.45) HH(0.45)
 HI(0.45) C07Q(0.5) H1CA(0.5) C07S(0.6) H07Z(0.6) HL(0.6) HM(0.6) C07T(0.55)
 C07U(0.5) H2CA(0.5) C07V(0.45) H07(0.45) C07W(0.55) C07X(0.5) H5CA(0.5)
 C07Y(0.5) H6CA(0.5) HN(0.5) HO(0.5) C07Z(0.6) H0AA(0.6) HP(0.6) HQ(0.6)
 C081(0.55) H08A(0.55) H08B(0.55) H08C(0.55) C082(0.5) H082(0.5) C1D(0.5)
 H1DA(0.5) H1DB(0.5) H1DC(0.5) C087(0.5) H087(0.5) C088(0.55) H08D(0.55)
 H08E(0.55) H08F(0.55) C089(0.45) H089(0.45) C08A(0.45) H08G(0.45) C08B(0.5)
 H08R(0.5) C08C(0.45) H08H(0.45) C08D(0.55) H08S(0.55) H08T(0.55) H08U(0.55)
 C08I(0.4) H08I(0.4) H08J(0.4) H08K(0.4) C08K(0.5) H08Y(0.5) HR(0.5) HS(0.5)
 C08N(0.5) H08Z(0.5) HT(0.5) HU(0.5) C08S(0.6) H08L(0.6) H08M(0.6) H08N(0.6)
 C1E(0.5) H1ED(0.5) H1EE(0.5) H1EF(0.5) C08U(0.5) H08(0.5) HV(0.5) HW(0.5)
 C08V(0.45) C08W(0.6) H08O(0.6) H08P(0.6) H08Q(0.6) C08Y(0.55) H7CA(0.55)
 HX(0.55) HY(0.55) C08Z(0.5) H8CA(0.5) HZ(0.5) H9CA(0.5) C090(0.5) H09M(0.5)
 H09N(0.5) H09O(0.5) C093(0.55) H09A(0.55) H09B(0.55) H09C(0.55) C094(0.45)
 H09D(0.45) H09E(0.45) H09F(0.45) C095(0.5) H09P(0.5) H09Q(0.5) H09R(0.5)
 C096(0.55) H09G(0.55) H09H(0.55) H09I(0.55) C099(0.5) H09S(0.5) H09T(0.5)
 H09U(0.5) C09A(0.4) H09J(0.4) H09K(0.4) H09L(0.4) C76(0.45) C78(0.5) H78A(0.5)
 H78B(0.5) H78C(0.5) C81(0.45) H81A(0.45) H81B(0.45) H81C(0.45) C82(0.55)
 H82A(0.55) H82B(0.55) H82C(0.55) C86(0.5) C87(0.4) H87A(0.4) H87B(0.4)
 H87C(0.4) C88(0.45) H88(0.45) C89(0.45) C96(0.5) H96A(0.5) H96B(0.5) H96C(0.5)
 C97(0.5) H97A(0.5) H97B(0.5) H97C(0.5) C100(0.35) H10A(0.35) H10B(0.35)
 H10C(0.35) C102(0.45) C103(0.45) H103(0.45) C105(0.45) H10D(0.45) H10E(0.45)
 H10F(0.45) C107(0.45) C109(0.5) H10G(0.5) H10H(0.5) H10I(0.5) C108(0.5)
 H10J(0.5) H10K(0.5) H10L(0.5) C106(0.45) H10M(0.45) H10N(0.45) H10O(0.45)
 C118(0.5) C125(0.5) H125(0.5) C122(0.45) H122(0.45) C129(0.5) H129(0.5)
 C0AA(0.45) H0AB(0.45) C5AA(0.45) H5AA(0.45) H5AB(0.45) H5AC(0.45) C6AA(0.35)
 H6AA(0.35) H6AB(0.35) H6AC(0.35) C7AA(0.4) H7AA(0.4) H7AB(0.4) H7AC(0.4)
 C9AA(0.5) H9AB(0.5) C0BA(0.5) H0BB(0.5) C1BA(0.45) H1BA(0.45) C2BA(0.5)
 H2BB(0.5) H2BC(0.5) H2BD(0.5) C6BA(0.45) H6BA(0.45) H6BB(0.45) H6BC(0.45)
 C3BA(0.5) H3BB(0.5) C7BA(0.4) H7BA(0.4) H7BB(0.4) H7BC(0.4) C0CA(0.35)
 H0CA(0.35) H0CB(0.35) H0CC(0.35) C8BA(0.5) H8BB(0.5) C1G(0.5) H1GA(0.5)
 H1GB(0.5) H1GC(0.5) C3CA(0.55) H3CA(0.55) C4CA(0.45) H4CA(0.45) C4DA(0.25)
 H4DA(0.25) H4DB(0.25) H4DC(0.25) C5DA(0.4) H5DA(0.4) H5DB(0.4) H5DC(0.4)
 C6DA(0.45) H6DA(0.45) H6DB(0.45) H6DC(0.45) C0DA(0.55) H0DA(0.55) C2EA(0.5)
 H2EA(0.5) H2EB(0.5) H2EC(0.5) C1EA(0.6) H1EA(0.6) H1EB(0.6) H1EC(0.6)
 C3EA(0.45) H3EA(0.45) H3EB(0.45) H3EC(0.45) C8DA(0.25) C9DA(0.25) H9DA(0.25)
 H9DB(0.25) H9DC(0.25) C0EA(0.55) H0EA(0.55) H0EB(0.55) H0EC(0.55) C7EA(0.55)
 H7EA(0.55) C8EA(0.25) H8EA(0.25) H8EB(0.25) H8EC(0.25) C9EA(0.5) H9EA(0.5)
 C0FA(0.55) H0FA(0.55) C1FA(0.55) H1FA(0.55) H1FB(0.55) H1FC(0.55) C36A(0.55)
 C35A(0.45) H35A(0.45) C30A(0.45) C37A(0.45) H37C(0.45) H37D(0.45) C34A(0.45)
 C1H(0.45) C25A(0.55) C32A(0.55) H32C(0.55) H32D(0.55) C22A(0.55) C1I(0.55)
 C23A(0.55) H23A(0.55) C29A(0.55) C33A(0.55) H33A(0.55) C24A(0.55) C26A(0.55)
 H26A(0.55) C28A(0.55) H28C(0.55) H28D(0.55) C16A(0.4) H16A(0.4) C1J(0.4)
 C14A(0.4) H14A(0.4) C2FA(0.55) H2FA(0.55) H2FB(0.55) H2FC(0.55) C3FA(0.45)
 C1K(0.55) C4FA(0.45) H4FA(0.45) H4FB(0.45) H4FC(0.45) C1L(0.35) C5FA(0.5)
 H5FA(0.5) H5FB(0.5) H5FC(0.5) C1O(0.55) C1P(0.55) H1P(0.55) C1Q(0.5) C1S(0.5)
 H1SA(0.5) H1SB(0.5) H1SC(0.5) C1T(0.5) H1TA(0.5) H1TB(0.5) H1TC(0.5) C1U(0.5)
 H1UA(0.5) H1UB(0.5) H1UC(0.5)
5.a Riding coordinates:
 C1D(H1DA,H1DB,H1DC), C96(H96A,H96B,H96C), C4DA(H4DA,H4DB,H4DC)
5.b Ternary CH refined with riding coordinates:
 C06U(H06U), C06Z(H06Z), C071(H071), C077(H077), C07E(H3BA), C07J(H5BA),
 C07Q(H1CA), C07U(H2CA), C07V(H07), C07X(H5CA), C082(H082), C087(H087),
 C089(H089), C08A(H08G), C08B(H08R), C08C(H08H)
5.c Secondary CH2 refined with riding coordinates:
 C018(H01A,H01B), C01J(H01C,H01D), C024(H02M,H02N), C025(H02A,H02B), C027(H02O,
 H02P), C029(H02C,H02D), C02D(H02E,H02F), C02E(H02S,H02T), C02H(H02U,H02V),
 C02J(H02W,H02X), C02M(H02G,H02H), C02N(H02I,H02J), C02U(H02K,H02L), C50(H50A,
 H50B), C11(H11A,H11B), C67(H67A,H67B), C68(H68A,H68B), C03J(H03B,H03C),
 C28B(H28A,H28B), C44(H44A,H44B), C46(H46A,H46B), C49(H49A,H49B), C32B(H32A,
 H32B), C37B(H37A,H37B), C37A(H37C,H37D), C32A(H32C,H32D), C28A(H28C,H28D)
5.d Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C066(H066), C4BA(H4BA), C2AA(H2AA), C7DA(H7DA), C126(H126),
 C128(H128), C55(H55), C01A(H01E), C01G(H01G), C4AA(H4AA), C115(H115),
 C123(H123), C04U(H04U), C9BA(H9BA), C05U(H05U), C124(H124), C51(H51),
 C01R(H01R), C3AA(H3AA), C06D(H06D), C121(H121), C043(H043), C54(H54),
 C074(H074), C130(H130), C53(H53), C028(H028), C02C(H02Q), C16(H16), C1M(H1M),
 C132(H132), C073(H073), C8AA(H8AA), C131(H131), C02P(H02Y), C02R(H02R),
 C02V(H02Z), C66(H66), C10(H10), C12(H12), C23B(H23B), C33B(H33B), C13(H13),
 C03A(H03A), C14B(H14B), C26B(H26B), C15(H15), C70(H70), C03L(H03L), C16B(H16B),
  C31(H31), C044(H044), C045(H045), C046(H046), C047(H047), C71(H71), C52(H52),
 C35B(H35B), C04R(H04R), C14(H14), C04V(H04V), C04Z(H04Z), C050(H050),
 C051(H051), C053(H053), C057(H057), C05A(H05A), C05B(H05B), C05F(H05F),
 C05H(H05H), C05J(H05J), C05R(H05R), C05T(H05T), C05V(H05V), C05W(H05W),
 C061(H061), C38(H38), C069(H069), C39(H39), C06R(H06R), C06T(H06), C88(H88),
 C103(H103), C125(H125), C122(H122), C129(H129), C0AA(H0AB), C9AA(H9AB),
 C0BA(H0BB), C1BA(H1BA), C3BA(H3BB), C8BA(H8BB), C3CA(H3CA), C4CA(H4CA),
 C0DA(H0DA), C7EA(H7EA), C9EA(H9EA), C0FA(H0FA), C35A(H35A), C23A(H23A),
 C33A(H33A), C26A(H26A), C16A(H16A), C14A(H14A), C1P(H1P)
5.e Fitted hexagon refined as free rotating group:
 C012(C1AA,C066,C058,C4BA,C2AA), C017(C7DA,C126,C127,C128,C55), C01I(C4AA,C115,
 C114,C123,C04U), C01K(C9BA,C05U,C119,C124,C51), C01S(C3AA,C06D,C83,C121,C043),
 C023(C54,C074,C06H,C130,C53), C02F(C43,C16,C1B,C1M,C48), C56(C132,C073,C06K,
 C8AA,C131), C22B(C9,C23B,C29B,C33B,C24B), C22A(C1I,C23A,C29A,C33A,C24A)
5.f Tetrahedral OH refined with riding coordinates:
 O00H(H00A), O00H(H00H)
5.g Idealised Me refined as rotating group:
 C032(H03D,H03E,H03F), C03B(H03G,H03H,H03I), C04Q(H04A,H04B,H04C), C04W(H04D,
 H04E,H04F), C05C(H05C,H05D,H05E), C05O(H05G,H05I,H05K), C05Z(H05L,H05M,H05N),
 C062(H06Q,H06S,H06T), C067(H06A,H06B,H06C), C06C(H06V,H06W,H06X), C06F(H06E,
 H06F,H06G), C06M(H06H,H06I,H06J), C06O(H06Y,H,HA), C06Q(H06K,H06L,H06M),
 C06W(H06N,H06O,H06P), C070(H07A,H07B,H07C), C072(H9AA,HB,HC), C075(H07D,H07E,
 H07F), C076(H07G,H07H,H07I), C078(H07J,H07K,H07L), C07A(H07M,H07N,H07O),
 C07B(H0BA,HD,HE), C07C(H2BA,HF,HG), C07G(H07P,H07Q,H07R), C07H(H07S,H07T,H07U),
  C07I(H07V,H07W,H07X), C07N(H07Y,HH,HI), C07P(H8BA,HJ,HK), C07S(H07Z,HL,HM),
 C07Y(H6CA,HN,HO), C07Z(H0AA,HP,HQ), C081(H08A,H08B,H08C), C088(H08D,H08E,H08F),
  C08D(H08S,H08T,H08U), C08I(H08I,H08J,H08K), C08J(H08V,H08W,H08X), C08K(H08Y,
 HR,HS), C08N(H08Z,HT,HU), C08S(H08L,H08M,H08N), C1E(H1ED,H1EE,H1EF), C08U(H08,
 HV,HW), C08W(H08O,H08P,H08Q), C08Y(H7CA,HX,HY), C08Z(H8CA,HZ,H9CA), C090(H09M,
 H09N,H09O), C093(H09A,H09B,H09C), C094(H09D,H09E,H09F), C095(H09P,H09Q,H09R),
 C096(H09G,H09H,H09I), C099(H09S,H09T,H09U), C09A(H09J,H09K,H09L), C78(H78A,
 H78B,H78C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C87(H87A,H87B,H87C),
 C97(H97A,H97B,H97C), C100(H10A,H10B,H10C), C105(H10D,H10E,H10F), C109(H10G,
 H10H,H10I), C108(H10J,H10K,H10L), C106(H10M,H10N,H10O), C5AA(H5AA,H5AB,H5AC),
 C6AA(H6AA,H6AB,H6AC), C7AA(H7AA,H7AB,H7AC), C2BA(H2BB,H2BC,H2BD), C6BA(H6BA,
 H6BB,H6BC), C7BA(H7BA,H7BB,H7BC), C0CA(H0CA,H0CB,H0CC), C1G(H1GA,H1GB,H1GC),
 C5DA(H5DA,H5DB,H5DC), C6DA(H6DA,H6DB,H6DC), C2EA(H2EA,H2EB,H2EC), C1EA(H1EA,
 H1EB,H1EC), C3EA(H3EA,H3EB,H3EC), C9DA(H9DA,H9DB,H9DC), C0EA(H0EA,H0EB,H0EC),
 C8EA(H8EA,H8EB,H8EC), C1FA(H1FA,H1FB,H1FC), C2FA(H2FA,H2FB,H2FC), C4FA(H4FA,
 H4FB,H4FC), C5FA(H5FA,H5FB,H5FC), C1S(H1SA,H1SB,H1SC), C1T(H1TA,H1TB,H1TC),
 C1U(H1UA,H1UB,H1UC)
5.h Idealised tetrahedral OH refined as rotating group:
 O007(H007), O009(H009), O00A(H00B), O00D(H00D), O00E(H00E), O00F(H00F),
 O00I(H00I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O002 O 0.70214(14) 0.19080(14) 0.85779(14) 0.0316(8) Uani 1 1 d . . . . .
O003 O 0.74504(14) 0.26690(15) 0.66206(15) 0.0317(8) Uani 1 1 d . . . . .
O004 O 1.12831(14) -0.13264(15) 0.65045(15) 0.0356(8) Uani 1 1 d D . . . .
O005 O 0.78930(15) -0.31081(16) 1.15511(16) 0.0407(9) Uani 1 1 d . . . . .
O006 O 0.39767(15) -0.70114(16) 1.15716(16) 0.0382(9) Uani 1 1 d . . . . .
O007 O 0.66830(14) 0.18296(16) 0.75510(16) 0.0349(8) Uani 1 1 d . . . . .
H007 H 0.6780 0.1946 0.7813 0.052 Uiso 1 1 calc GR . . . .
O008 O 1.11269(15) -0.18882(16) 0.84599(16) 0.0390(9) Uani 1 1 d . . . . .
O009 O 0.76475(16) 0.28616(14) 0.76438(16) 0.0386(9) Uani 1 1 d . . . . .
H009 H 0.7576 0.2834 0.7327 0.058 Uiso 1 1 calc GR . . . .
O00A O 0.83352(14) -0.38366(15) 1.25150(16) 0.0360(8) Uani 1 1 d . . . . .
H00B H 0.8230 -0.3590 1.2227 0.054 Uiso 1 1 calc GR . . . .
O00B O 0.76077(15) -0.36869(16) 1.35100(15) 0.0397(9) Uani 1 1 d . . . . .
O00C O 0.36392(15) -0.76486(16) 1.35354(16) 0.0415(9) Uani 1 1 d . . . . .
O00D O 0.42514(16) -0.79282(15) 1.26130(17) 0.0397(9) Uani 1 1 d . . . . .
H00D H 0.4025 -0.7855 1.2877 0.060 Uiso 1 1 calc GR . . . .
O00E O 0.72704(16) -0.28262(15) 1.25418(16) 0.0371(8) Uani 1 1 d . . . . .
H00E H 0.7289 -0.3060 1.2876 0.056 Uiso 1 1 calc GR . . . .
O00F O 1.17747(15) -0.11211(17) 0.74337(17) 0.0432(9) Uani 1 1 d . . . . .
H00F H 1.1607 -0.1365 0.7744 0.065 Uiso 1 1 calc GR . . . .
O00H O 1.07710(17) -0.22159(15) 0.75462(18) 0.0437(10) Uani 1 1 d . . . . .
H00A H 1.0913 -0.1937 0.7252 0.066 Uiso 0.45 1 calc R . P A 2
H00H H 1.0949 -0.2019 0.7217 0.066 Uiso 0.55 1 calc R . P B 1
O00I O 0.32355(14) -0.68756(18) 1.24915(19) 0.0439(10) Uani 1 1 d . . . . .
H00I H 0.3440 -0.6867 1.2176 0.066 Uiso 1 1 calc GR . . . .
C57 C 0.8896(2) -0.3750(2) 1.2491(2) 0.0322(12) Uani 1 1 d . . . . .
C58 C 0.7963(2) -0.3387(2) 1.3723(2) 0.0309(11) Uani 1 1 d . . . . .
C1 C 0.7097(2) 0.3103(2) 0.6394(2) 0.0329(12) Uani 1 1 d . . . . .
C59 C 0.7376(2) -0.2269(2) 1.2536(2) 0.0328(12) Uani 1 1 d . . . . .
C00X C 0.76968(19) 0.1173(2) 0.8769(3) 0.0411(8) Uani 1 1 d D . . . .
C2 C 0.6608(2) 0.2206(2) 0.8788(2) 0.0340(12) Uani 1 1 d . . . . .
C3 C 0.6121(2) 0.1917(2) 0.7533(3) 0.0343(12) Uani 1 1 d . . . . .
C010 C 0.7348(2) -0.2147(2) 1.3060(2) 0.0367(12) Uani 1 1 d . . . . .
C60 C 0.7786(2) -0.2884(2) 1.3824(2) 0.0329(12) Uani 1 1 d . . . . .
C012 C 1.04169(18) -0.12696(18) 0.8675(2) 0.0439(8) Uani 1 1 d D . . . .
C1AA C 1.0491(2) -0.06792(19) 0.8588(3) 0.0439(8) Uani 0.55 1 d G . P C 1
H1AA H 1.0820 -0.0533 0.8674 0.053 Uiso 0.55 1 calc R . P C 1
C066 C 1.0083(3) -0.03026(17) 0.8377(4) 0.0439(8) Uani 0.55 1 d G . P C 1
H066 H 1.0133 0.0101 0.8317 0.053 Uiso 0.55 1 calc R . P C 1
C058 C 0.9601(3) -0.0516(3) 0.8252(3) 0.0439(8) Uani 0.55 1 d G . P C 1
C4BA C 0.9527(2) -0.1107(3) 0.8339(4) 0.0439(8) Uani 0.55 1 d G . P C 1
H4BA H 0.9198 -0.1253 0.8253 0.053 Uiso 0.55 1 calc R . P C 1
C2AA C 0.9935(2) -0.14835(19) 0.8550(3) 0.0439(8) Uani 0.55 1 d G . P C 1
H2AA H 0.9885 -0.1887 0.8610 0.053 Uiso 0.55 1 calc R . P C 1
C19 C 1.1494(2) -0.2324(2) 0.8656(2) 0.0350(12) Uani 1 1 d . . . . .
C61 C 0.9107(2) -0.3879(2) 1.3021(2) 0.0348(12) Uani 1 1 d . . . . .
C62 C 0.8294(2) -0.2650(2) 1.1310(2) 0.0359(12) Uani 1 1 d . . . . .
C017 C 0.68876(17) -0.44398(18) 1.3718(2) 0.0352(12) Uani 1 1 d D . . . .
C7DA C 0.6372(2) -0.4199(3) 1.3636(4) 0.0465(9) Uani 0.5 1 d G . P D 1
H7DA H 0.6280 -0.3859 1.3737 0.056 Uiso 0.5 1 calc R . P D 1
C126 C 0.5992(2) -0.4456(4) 1.3408(5) 0.0465(9) Uani 0.5 1 d G . P D 1
H126 H 0.5640 -0.4292 1.3351 0.056 Uiso 0.5 1 calc R . P D 1
C127 C 0.6127(3) -0.4954(4) 1.3261(5) 0.0465(9) Uani 0.5 1 d G . P D 1
C128 C 0.6643(3) -0.5194(3) 1.3343(5) 0.0465(9) Uani 0.5 1 d G . P D 1
H128 H 0.6735 -0.5534 1.3242 0.056 Uiso 0.5 1 calc R . P D 1
C55 C 0.7023(2) -0.4937(3) 1.3571(4) 0.0465(9) Uani 0.5 1 d G . P D 1
H55 H 0.7375 -0.5102 1.3628 0.056 Uiso 0.5 1 calc R . P D 1
C018 C 0.7857(2) 0.2553(2) 0.6164(2) 0.0376(13) Uani 1 1 d . . . . .
H01A H 0.8110 0.2901 0.5954 0.045 Uiso 1 1 calc R . . . .
H01B H 0.7658 0.2461 0.5876 0.045 Uiso 1 1 calc R . . . .
C63 C 0.8499(2) -0.3576(2) 1.3786(2) 0.0352(12) Uani 1 1 d . . . . .
C01A C 0.8850(2) -0.3273(2) 1.4000(2) 0.0375(13) Uani 1 1 d . . . . .
H01E H 0.9212 -0.3408 1.4057 0.045 Uiso 1 1 calc R . . . .
C01B C 0.9256(2) -0.3538(2) 1.1946(2) 0.0373(13) Uani 1 1 d . . . . .
C01C C 0.7243(2) 0.3678(2) 0.6324(2) 0.0381(13) Uani 1 1 d D . . . .
C4 C 0.7562(2) 0.3412(2) 0.7657(3) 0.0395(13) Uani 1 1 d . . . . .
C5 C 0.5729(2) 0.1766(2) 0.8045(3) 0.0361(12) Uani 1 1 d . . . . .
C01G C 0.5161(2) 0.1860(2) 0.7996(3) 0.0382(13) Uani 1 1 d . . . . .
H01G H 0.4889 0.1758 0.8344 0.046 Uiso 1 1 calc R . . . .
C01H C 0.8117(2) -0.2084(2) 1.1209(2) 0.0361(12) Uani 1 1 d . . . . .
C01I C 0.81877(19) 0.20536(18) 0.6442(3) 0.0493(9) Uani 1 1 d D . . . .
C4AA C 0.7885(2) 0.1523(2) 0.6624(4) 0.0493(9) Uani 0.45 1 d G . P C 2
H4AA H 0.7498 0.1511 0.6595 0.059 Uiso 0.45 1 calc R . P C 2
C115 C 0.8149(3) 0.10104(18) 0.6849(5) 0.0493(9) Uani 0.45 1 d G . P C 2
H115 H 0.7942 0.0648 0.6973 0.059 Uiso 0.45 1 calc R . P C 2
C114 C 0.8715(4) 0.1028(3) 0.6891(5) 0.0493(9) Uani 0.45 1 d G . P C 2
C123 C 0.9018(2) 0.1559(4) 0.6709(5) 0.0493(9) Uani 0.45 1 d G . P C 2
H123 H 0.9405 0.1571 0.6738 0.059 Uiso 0.45 1 calc R . P C 2
C04U C 0.8754(2) 0.2072(3) 0.6484(4) 0.0493(9) Uani 0.45 1 d G . P C 2
H04U H 0.8961 0.2434 0.6360 0.059 Uiso 0.45 1 calc R . P C 2
C01J C 0.7242(2) 0.1454(2) 0.9035(2) 0.0368(12) Uani 1 1 d . . . . .
H01C H 0.7385 0.1627 0.9305 0.044 Uiso 1 1 calc R . . . .
H01D H 0.6938 0.1161 0.9265 0.044 Uiso 1 1 calc R . . . .
C01K C 0.42842(17) -0.70168(18) 1.3731(2) 0.0417(14) Uani 1 1 d D . . . .
C9BA C 0.4822(2) -0.7220(2) 1.3684(4) 0.0474(10) Uani 0.5 1 d G . P D 1
H9BA H 0.4874 -0.7626 1.3814 0.057 Uiso 0.5 1 calc R . P D 1
C05U C 0.52844(16) -0.6830(3) 1.3446(5) 0.0474(10) Uani 0.5 1 d G . P D 1
H05U H 0.5652 -0.6969 1.3414 0.057 Uiso 0.5 1 calc R . P D 1
C119 C 0.5208(3) -0.6236(3) 1.3256(4) 0.0474(10) Uani 0.5 1 d G . P D 1
C124 C 0.4670(3) -0.60328(17) 1.3303(5) 0.0474(10) Uani 0.5 1 d G . P D 1
H124 H 0.4619 -0.5627 1.3173 0.057 Uiso 0.5 1 calc R . P D 1
C51 C 0.4208(2) -0.64230(19) 1.3541(4) 0.0474(10) Uani 0.5 1 d G . P D 1
H51 H 0.3841 -0.6284 1.3573 0.057 Uiso 0.5 1 calc R . P D 1
C20 C 1.2590(2) -0.1359(2) 0.7894(2) 0.0369(4) Uani 1 1 d D . . . .
C6 C 0.5963(2) 0.2141(2) 0.6997(3) 0.0366(13) Uani 1 1 d . . . . .
C01N C 0.6592(2) 0.2948(2) 0.6265(2) 0.0372(13) Uani 1 1 d D . . . .
C01O C 0.7488(2) -0.1831(2) 1.2001(3) 0.0385(13) Uani 1 1 d . . . . .
C01P C 0.4159(2) -0.8489(2) 1.2639(3) 0.0413(14) Uani 1 1 d . . . . .
C21 C 1.2028(2) -0.2156(2) 0.8706(2) 0.0396(13) Uani 1 1 d . . . . .
C01R C 0.8152(2) -0.2581(2) 1.4040(2) 0.0394(13) Uani 1 1 d . . . . .
H01R H 0.8031 -0.2239 1.4122 0.047 Uiso 1 1 calc R . . . .
C01S C 1.06085(19) -0.0603(2) 0.6362(3) 0.0460(8) Uani 1 1 d D . . . .
C3AA C 1.0855(2) -0.0136(3) 0.6463(4) 0.0460(8) Uani 0.45 1 d G . P C 2
H3AA H 1.1249 -0.0054 0.6353 0.055 Uiso 0.45 1 calc R . P C 2
C06D C 1.0525(4) 0.0212(3) 0.6724(5) 0.0460(8) Uani 0.45 1 d G . P C 2
H06D H 1.0693 0.0532 0.6792 0.055 Uiso 0.45 1 calc R . P C 2
C83 C 0.9949(4) 0.0093(4) 0.6884(4) 0.0460(8) Uani 0.45 1 d G . P C 2
C121 C 0.9702(2) -0.0375(4) 0.6783(5) 0.0460(8) Uani 0.45 1 d G . P C 2
H121 H 0.9308 -0.0456 0.6893 0.055 Uiso 0.45 1 calc R . P C 2
C043 C 1.0032(2) -0.0723(3) 0.6523(4) 0.0460(8) Uani 0.45 1 d G . P C 2
H043 H 0.9864 -0.1042 0.6454 0.055 Uiso 0.45 1 calc R . P C 2
C01T C 0.8854(2) -0.2767(2) 1.1191(2) 0.0353(12) Uani 1 1 d . . . . .
C01U C 0.6047(2) 0.2013(2) 0.8853(2) 0.0397(13) Uani 1 1 d . . . . .
C01V C 1.2339(2) -0.1176(2) 0.7401(2) 0.0369(4) Uani 1 1 d . . . . .
C64 C 0.8679(2) -0.2766(2) 1.4136(3) 0.0400(13) Uani 1 1 d . . . . .
C7 C 0.4983(2) 0.2094(2) 0.7468(3) 0.0402(13) Uani 1 1 d . . . . .
C01Z C 0.7421(2) 0.3482(2) 0.8206(3) 0.0433(14) Uani 1 1 d . . . . .
C020 C 0.6736(3) 0.2718(2) 0.8907(2) 0.0391(13) Uani 1 1 d . . . . .
C0 C 1.1659(4) -0.1661(5) 0.6308(7) 0.0369(4) Uani 0.55 1 d D . P E 1
C023 C 0.47081(19) -0.6291(2) 1.1420(2) 0.0433(14) Uani 1 1 d D . . . .
C54 C 0.5208(2) -0.6557(3) 1.1528(4) 0.0532(11) Uani 0.5 1 d G . P D 1
H54 H 0.5295 -0.6896 1.1425 0.064 Uiso 0.5 1 calc R . P D 1
C074 C 0.5579(3) -0.6326(4) 1.1789(4) 0.0532(11) Uani 0.5 1 d G . P D 1
H074 H 0.5920 -0.6508 1.1863 0.064 Uiso 0.5 1 calc R . P D 1
C06H C 0.5451(3) -0.5830(4) 1.1941(4) 0.0532(11) Uani 0.5 1 d G . P D 1
C130 C 0.4951(4) -0.5564(3) 1.1832(5) 0.0532(11) Uani 0.5 1 d G . P D 1
H130 H 0.4864 -0.5225 1.1936 0.064 Uiso 0.5 1 calc R . P D 1
C53 C 0.4580(3) -0.5795(3) 1.1571(4) 0.0532(11) Uani 0.5 1 d G . P D 1
H53 H 0.4239 -0.5613 1.1497 0.064 Uiso 0.5 1 calc R . P D 1
C024 C 0.7658(3) -0.3273(3) 1.1115(3) 0.0516(16) Uani 1 1 d . . . . .
H02M H 0.7958 -0.3405 1.0866 0.062 Uiso 1 1 calc R . . . .
H02N H 0.7491 -0.2934 1.0860 0.062 Uiso 1 1 calc R . . . .
C025 C 1.0797(3) -0.1736(3) 0.8930(2) 0.0438(14) Uani 1 1 d . . . . .
H02A H 1.1046 -0.1596 0.9148 0.053 Uiso 1 1 calc R . . . .
H02B H 1.0571 -0.2082 0.9206 0.053 Uiso 1 1 calc R . . . .
C026 C 0.4265(2) -0.8589(2) 1.2086(3) 0.0426(14) Uani 1 1 d . . . . .
C027 C 0.4375(3) -0.6599(3) 1.1127(2) 0.0469(15) Uani 1 1 d . . . . .
H02O H 0.4174 -0.6316 1.0848 0.056 Uiso 1 1 calc R . . . .
H02P H 0.4629 -0.6805 1.0906 0.056 Uiso 1 1 calc R . . . .
C028 C 0.5387(2) 0.2228(3) 0.6963(3) 0.0428(14) Uani 1 1 d . . . . .
H028 H 0.5275 0.2380 0.6590 0.051 Uiso 1 1 calc R . . . .
C029 C 1.1021(3) -0.0918(3) 0.6084(2) 0.0442(14) Uani 1 1 d . . . . .
H02C H 1.0832 -0.1121 0.5867 0.053 Uiso 1 1 calc R . . . .
H02D H 1.1310 -0.0638 0.5799 0.053 Uiso 1 1 calc R . . . .
C8 C 0.7609(2) 0.3892(2) 0.7138(3) 0.0482(15) Uani 1 1 d . . . . .
C02C C 0.9240(2) -0.2294(3) 1.0946(2) 0.0401(13) Uani 1 1 d . . . . .
H02Q H 0.9627 -0.2370 1.0873 0.048 Uiso 1 1 calc R . . . .
C02D C 1.2246(3) -0.1531(2) 0.8502(3) 0.0421(13) Uani 1 1 d . . . . .
H02E H 1.2480 -0.1473 0.8780 0.051 Uiso 1 1 calc R . . . .
H02F H 1.1925 -0.1277 0.8502 0.051 Uiso 1 1 calc R . . . .
C02E C 0.7240(2) -0.2615(3) 1.3652(3) 0.0429(14) Uani 1 1 d . . . . .
H02S H 0.6978 -0.2922 1.3640 0.051 Uiso 1 1 calc R . . . .
H02T H 0.7061 -0.2446 1.3952 0.051 Uiso 1 1 calc R . . . .
C02F C 0.36825(17) -0.73420(16) 1.1327(2) 0.0488(8) Uani 1 1 d . . . . .
C43 C 0.31528(18) -0.71813(19) 1.1200(2) 0.0488(8) Uani 1 1 d DG . . . .
C16 C 0.2822(2) -0.7546(3) 1.1031(4) 0.061(5) Uiso 0.45 1 d G . P F 2
H16 H 0.2460 -0.7436 1.0944 0.073 Uiso 0.45 1 calc R . P F 2
C1B C 0.3021(3) -0.8070(3) 1.0989(5) 0.060(5) Uiso 0.45 1 d G . P F 2
C1M C 0.3550(3) -0.8231(2) 1.1116(4) 0.079(7) Uiso 0.45 1 d G . P F 2
H1M H 0.3686 -0.8590 1.1087 0.095 Uiso 0.45 1 calc R . P F 2
C48 C 0.38812(19) -0.78669(18) 1.1285(2) 0.0488(8) Uani 1 1 d DG . . . .
C56 C 0.72224(19) -0.3745(2) 1.1407(2) 0.0463(15) Uani 1 1 d D . . . .
C132 C 0.6680(2) -0.3552(2) 1.1465(4) 0.0583(12) Uani 0.5 1 d G . P D 1
H132 H 0.6619 -0.3149 1.1320 0.070 Uiso 0.5 1 calc R . P D 1
C073 C 0.62280(19) -0.3950(4) 1.1734(4) 0.0583(12) Uani 0.5 1 d G . P D 1
H073 H 0.5858 -0.3818 1.1774 0.070 Uiso 0.5 1 calc R . P D 1
C06K C 0.6317(3) -0.4539(3) 1.1946(4) 0.0583(12) Uani 0.5 1 d G . P D 1
C8AA C 0.6859(4) -0.4732(2) 1.1888(4) 0.0583(12) Uani 0.5 1 d G . P D 1
H8AA H 0.6920 -0.5135 1.2032 0.070 Uiso 0.5 1 calc R . P D 1
C131 C 0.7312(3) -0.4335(2) 1.1619(4) 0.0583(12) Uani 0.5 1 d G . P D 1
H131 H 0.7682 -0.4466 1.1579 0.070 Uiso 0.5 1 calc R . P D 1
C02H C 0.7245(2) -0.4128(3) 1.3983(2) 0.0441(15) Uani 1 1 d . . . . .
H02U H 0.7005 -0.3942 1.4234 0.053 Uiso 1 1 calc R . . . .
H02V H 0.7477 -0.4407 1.4229 0.053 Uiso 1 1 calc R . . . .
C02I C 1.1329(2) -0.2897(2) 0.8776(3) 0.0429(14) Uani 1 1 d . . . . .
C02J C 0.8724(2) -0.4092(2) 1.3605(2) 0.0383(13) Uani 1 1 d . . . . .
H02W H 0.8932 -0.4336 1.3905 0.046 Uiso 1 1 calc R . . . .
H02X H 0.8406 -0.4334 1.3577 0.046 Uiso 1 1 calc R . . . .
C02L C 0.3184(3) -0.8045(2) 1.3724(3) 0.0451(15) Uani 1 1 d . . . . .
C02M C 0.7756(2) 0.3830(2) 0.6541(3) 0.0518(17) Uani 1 1 d . . . . .
H02G H 0.8028 0.3522 0.6555 0.062 Uiso 1 1 calc R . . . .
H02H H 0.7939 0.4199 0.6262 0.062 Uiso 1 1 calc R . . . .
C02N C 0.5888(2) 0.1532(2) 0.8648(3) 0.0423(14) Uani 1 1 d . . . . .
H02I H 0.5568 0.1296 0.8927 0.051 Uiso 1 1 calc R . . . .
H02J H 0.6208 0.1278 0.8636 0.051 Uiso 1 1 calc R . . . .
C02P C 0.8522(3) -0.1628(2) 1.0945(3) 0.0466(15) Uani 1 1 d . . . . .
H02Y H 0.8409 -0.1239 1.0858 0.056 Uiso 1 1 calc R . . . .
C02Q C 0.2680(2) -0.6938(2) 1.2445(3) 0.0491(16) Uani 1 1 d . . . . .
C02R C 1.2399(3) -0.2598(3) 0.8918(3) 0.0439(14) Uani 1 1 d . . . . .
H02R H 1.2764 -0.2495 0.8964 0.053 Uiso 1 1 calc R . . . .
C65 C 0.9096(3) -0.1729(3) 1.0805(3) 0.0459(15) Uani 1 1 d . . . . .
C02T C 0.3998(2) -0.8943(2) 1.3147(3) 0.0443(14) Uani 1 1 d . . . . .
C02U C 0.6383(2) 0.2322(3) 0.6438(3) 0.0425(14) Uani 1 1 d . . . . .
H02K H 0.6206 0.2266 0.6119 0.051 Uiso 1 1 calc R . . . .
H02L H 0.6706 0.2070 0.6488 0.051 Uiso 1 1 calc R . . . .
C02V C 0.9683(2) -0.3794(3) 1.2987(3) 0.0471(15) Uani 1 1 d . . . . .
H02Z H 0.9833 -0.3890 1.3341 0.057 Uiso 1 1 calc R . . . .
C50 C 0.3827(3) -0.7496(3) 1.4013(3) 0.0492(15) Uani 1 1 d . . . . .
H50A H 0.3976 -0.7838 1.4283 0.059 Uiso 1 1 calc R . . . .
H50B H 0.3511 -0.7359 1.4239 0.059 Uiso 1 1 calc R . . . .
C66 C 0.9823(2) -0.3459(3) 1.1953(3) 0.0472(15) Uani 1 1 d . . . . .
H66 H 1.0068 -0.3316 1.1587 0.057 Uiso 1 1 calc R . . . .
C10 C 0.7350(3) 0.4042(3) 0.8236(3) 0.0521(16) Uani 1 1 d . . . . .
H10 H 0.7270 0.4093 0.8611 0.063 Uiso 1 1 calc R . . . .
C11 C 0.7345(3) 0.2966(3) 0.8759(3) 0.0513(16) Uani 1 1 d . . . . .
H11A H 0.7438 0.3085 0.9087 0.062 Uiso 1 1 calc R . . . .
H11B H 0.7602 0.2663 0.8703 0.062 Uiso 1 1 calc R . . . .
C12 C 0.5626(3) 0.2325(3) 0.9063(3) 0.0516(17) Uani 1 1 d . . . . .
H12 H 0.5245 0.2198 0.9110 0.062 Uiso 1 1 calc R . . . .
C22B C 1.0906(4) -0.2733(3) 0.7450(3) 0.0369(4) Uani 0.45 1 d . . P E 2
C9 C 1.0871(4) -0.3183(4) 0.7978(3) 0.0369(4) Uani 0.45 1 d G . P E 2
C23B C 1.0956(4) -0.3749(3) 0.7977(3) 0.0369(4) Uani 0.45 1 d G . P E 2
H23B H 1.0932 -0.4056 0.8338 0.044 Uiso 0.45 1 calc R . P E 2
C29B C 1.1077(4) -0.3864(3) 0.7449(3) 0.0369(4) Uani 0.45 1 d G . P E 2
C33B C 1.1112(4) -0.3414(4) 0.6921(3) 0.0369(4) Uani 0.45 1 d G . P E 2
H33B H 1.1194 -0.3493 0.6560 0.044 Uiso 0.45 1 calc R . P E 2
C24B C 1.1027(4) -0.2849(3) 0.6922(3) 0.0369(4) Uani 0.45 1 d DG . P E 2
C032 C 0.6039(3) 0.3421(3) 0.7554(3) 0.0547(17) Uani 1 1 d . . . . .
H03D H 0.6266 0.3416 0.7186 0.082 Uiso 1 1 calc GR . . . .
H03E H 0.5746 0.3107 0.7684 0.082 Uiso 1 1 calc GR . . . .
H03F H 0.6279 0.3366 0.7854 0.082 Uiso 1 1 calc GR . . . .
C41 C 0.3285(3) -0.8627(3) 1.3864(3) 0.0489(15) Uani 1 1 d . . . . .
C67 C 0.7521(2) -0.1970(3) 1.1423(3) 0.0489(15) Uani 1 1 d . . . . .
H67A H 0.7273 -0.2315 1.1487 0.059 Uiso 1 1 calc R . . . .
H67B H 0.7391 -0.1638 1.1124 0.059 Uiso 1 1 calc R . . . .
C68 C 0.9040(3) -0.3382(2) 1.1374(3) 0.0443(14) Uani 1 1 d . . . . .
H68A H 0.8720 -0.3652 1.1413 0.053 Uiso 1 1 calc R . . . .
H68B H 0.9340 -0.3428 1.1066 0.053 Uiso 1 1 calc R . . . .
C13 C 0.6303(3) 0.3004(3) 0.9116(3) 0.0553(17) Uani 1 1 d . . . . .
H13 H 0.6389 0.3345 0.9203 0.066 Uiso 1 1 calc R . . . .
C25B C 1.1643(5) -0.2056(5) 0.6158(6) 0.0369(4) Uani 0.45 1 d D . P E 2
C03A C 1.0607(5) -0.0709(3) 0.8612(7) 0.0439(8) Uani 0.45 1 d D . P C 2
H03A H 1.0948 -0.0656 0.8742 0.053 Uiso 0.45 1 calc R . P C 2
C03B C 1.1102(2) 0.2219(3) 0.7537(3) 0.0472(15) Uani 1 1 d . . . . .
H03G H 1.1234 0.2439 0.7124 0.071 Uiso 1 1 calc GR . . . .
H03H H 1.1386 0.1951 0.7689 0.071 Uiso 1 1 calc GR . . . .
H03I H 1.1034 0.2489 0.7764 0.071 Uiso 1 1 calc GR . . . .
C42 C 0.2500(3) -0.6843(3) 1.1916(4) 0.0572(18) Uani 1 1 d . . . . .
C14B C 0.6226(5) 0.3346(4) 0.5989(6) 0.033(3) Uani 0.6 1 d D . P G 1
H14B H 0.5891 0.3226 0.5892 0.039 Uiso 0.6 1 calc R . P G 1
C26B C 1.3177(4) -0.1330(7) 0.7773(7) 0.0369(4) Uani 0.45 1 d D . P E 2
H26B H 1.3363 -0.1450 0.8104 0.044 Uiso 0.45 1 calc R . P E 2
C15 C 0.7534(3) 0.4439(2) 0.7199(3) 0.0521(17) Uani 1 1 d . . . . .
H15 H 0.7581 0.4768 0.6855 0.063 Uiso 1 1 calc R . . . .
C27 C 1.2236(3) -0.3177(3) 0.9059(3) 0.0531(16) Uani 1 1 d . . . . .
C69 C 1.0048(3) -0.3574(3) 1.2454(3) 0.0566(17) Uani 1 1 d . . . . .
C03J C 0.4416(3) -0.8107(3) 1.1529(3) 0.0500(16) Uani 1 1 d . . . . .
H03B H 0.4660 -0.8247 1.1240 0.060 Uiso 1 1 calc R . . . .
H03C H 0.4628 -0.7793 1.1597 0.060 Uiso 1 1 calc R . . . .
C70 C 0.7456(3) -0.1585(3) 1.3032(3) 0.0546(17) Uani 1 1 d . . . . .
H70 H 0.7454 -0.1501 1.3387 0.066 Uiso 1 1 calc R . . . .
C03L C 0.8262(3) 0.1346(5) 0.8566(7) 0.0411(8) Uani 0.45 1 d D . P C 2
H03L H 0.8398 0.1682 0.8631 0.049 Uiso 0.45 1 calc R . P C 2
C03M C 0.9053(3) -0.2431(3) 1.4382(3) 0.0579(18) Uani 1 1 d . . . . .
C28B C 1.0780(7) -0.3046(7) 0.8551(6) 0.0369(4) Uani 0.45 1 d . . P E 2
H28A H 1.0573 -0.3384 0.8860 0.044 Uiso 0.45 1 calc R . P E 2
H28B H 1.0536 -0.2713 0.8506 0.044 Uiso 0.45 1 calc R . P E 2
C16B C 0.6875(3) 0.4073(4) 0.6036(4) 0.029(2) Uani 0.6 1 d D . P G 1
H16B H 0.6970 0.4474 0.5950 0.035 Uiso 0.6 1 calc R . P G 1
C44 C 0.3880(3) -0.8838(3) 1.3743(3) 0.0514(16) Uani 1 1 d . . . . .
H44A H 0.4159 -0.8545 1.3751 0.062 Uiso 1 1 calc R . . . .
H44B H 0.3922 -0.9204 1.4058 0.062 Uiso 1 1 calc R . . . .
C45 C 0.2297(2) -0.7100(3) 1.2977(4) 0.0578(19) Uani 1 1 d . . . . .
C46 C 0.2896(3) -0.6666(3) 1.1335(3) 0.0554(17) Uani 1 1 d . . . . .
H46A H 0.2688 -0.6456 1.1019 0.066 Uiso 1 1 calc R . . . .
H46B H 0.3199 -0.6397 1.1346 0.066 Uiso 1 1 calc R . . . .
C03U C 0.4357(2) 0.2180(2) 0.7426(3) 0.0611(13) Uani 1 1 d D . . . .
C30B C 1.2691(4) -0.1106(4) 0.6838(6) 0.0369(4) Uani 0.55 1 d D . P E 1
C31 C 1.1713(3) -0.3320(3) 0.8979(3) 0.0512(16) Uani 1 1 d . . . . .
H31 H 1.1606 -0.3717 0.9063 0.061 Uiso 1 1 calc R . . . .
C17 C 0.7394(3) 0.4529(3) 0.7738(3) 0.0594(19) Uani 1 1 d . . . . .
C18 C 0.5746(3) 0.2814(3) 0.9206(3) 0.0615(19) Uani 1 1 d . . . . .
C47 C 0.2646(3) -0.7852(3) 1.3775(3) 0.0584(18) Uani 1 1 d . . . . .
C044 C 0.4190(3) -0.9161(3) 1.2095(4) 0.0600(19) Uani 1 1 d . . . . .
H044 H 0.4264 -0.9240 1.1734 0.072 Uiso 1 1 calc R . . . .
C045 C 0.6347(4) -0.4317(5) 1.3611(7) 0.0465(9) Uani 0.5 1 d D . P D 2
H045 H 0.6174 -0.3995 1.3697 0.056 Uiso 0.5 1 calc R . P D 2
C046 C 0.7657(4) 0.0610(4) 0.8763(5) 0.0411(8) Uani 0.55 1 d D . P C 1
H046 H 0.7316 0.0380 0.8917 0.049 Uiso 0.55 1 calc R . P C 1
C047 C 0.3923(3) -0.9498(3) 1.3128(3) 0.0586(17) Uani 1 1 d . . . . .
H047 H 0.3806 -0.9805 1.3485 0.070 Uiso 1 1 calc R . . . .
C71 C 0.7584(3) -0.1273(3) 1.1996(3) 0.0550(17) Uani 1 1 d . . . . .
H71 H 0.7667 -0.0974 1.1628 0.066 Uiso 1 1 calc R . . . .
C049 C 0.4014(3) -0.9621(3) 1.2603(4) 0.0626(19) Uani 1 1 d . . . . .
C52 C 0.4857(3) -0.7079(5) 1.3689(6) 0.0474(10) Uani 0.5 1 d D . P D 2
H52 H 0.5005 -0.7452 1.3817 0.057 Uiso 0.5 1 calc R . P D 2
C1AB C 0.6382(3) 0.3935(4) 0.5860(5) 0.031(2) Uani 0.6 1 d D . P G 1
C49 C 0.2512(3) -0.7230(3) 1.3548(3) 0.0570(18) Uani 1 1 d . . . . .
H49A H 0.2853 -0.6980 1.3491 0.068 Uiso 1 1 calc R . . . .
H49B H 0.2224 -0.7139 1.3840 0.068 Uiso 1 1 calc R . . . .
C32B C 1.1094(5) -0.2388(5) 0.6342(5) 0.0369(4) Uani 0.45 1 d D . P E 2
H32A H 1.1042 -0.2570 0.6042 0.044 Uiso 0.45 1 calc R . P E 2
H32B H 1.0792 -0.2113 0.6351 0.044 Uiso 0.45 1 calc R . P E 2
C34B C 1.2243(4) -0.1486(5) 0.6148(5) 0.0369(4) Uani 0.55 1 d . . P E 1
C35B C 1.3263(4) -0.1166(4) 0.6824(4) 0.0369(4) Uani 0.55 1 d D . P E 1
H35B H 1.3501 -0.1086 0.6455 0.044 Uiso 0.55 1 calc R . P E 1
C36B C 1.3521(5) -0.1146(5) 0.7227(5) 0.0369(4) Uani 0.45 1 d D . P E 2
C04K C 0.6300(4) -0.5128(5) 1.3246(6) 0.0465(9) Uani 0.5 1 d D . P D 2
C72 C 0.7567(4) -0.1129(3) 1.2499(3) 0.069(2) Uani 1 1 d . . . . .
C04M C 0.9509(4) -0.1199(3) 1.0487(3) 0.0778(13) Uani 1 1 d . . . . .
C04O C 1.2644(3) -0.3649(3) 0.9318(3) 0.0856(17) Uani 1 1 d D . . . .
C04P C 0.2291(3) -0.8869(3) 1.4145(4) 0.074(2) Uani 1 1 d . . . . .
C04Q C 0.9482(4) -0.0792(3) 1.0855(3) 0.0778(13) Uani 1 1 d . . . . .
H04A H 0.9421 -0.1021 1.1272 0.117 Uiso 1 1 calc GR . . . .
H04B H 0.9171 -0.0534 1.0773 0.117 Uiso 1 1 calc GR . . . .
H04C H 0.9836 -0.0558 1.0755 0.117 Uiso 1 1 calc GR . . . .
C04R C 1.0688(5) -0.0129(4) 0.6555(5) 0.0460(8) Uani 0.55 1 d D . P C 1
H04R H 1.1055 0.0044 0.6491 0.055 Uiso 0.55 1 calc R . P C 1
C14 C 0.3641(5) -0.8156(5) 1.0970(6) 0.0488(8) Uani 0.55 1 d D . P F 1
H14 H 0.3822 -0.8472 1.0881 0.059 Uiso 0.55 1 calc R . P F 1
C04V C 0.9937(4) -0.1319(5) 0.8442(6) 0.0439(8) Uani 0.45 1 d D . P C 2
H04V H 0.9818 -0.1687 0.8432 0.053 Uiso 0.45 1 calc R . P C 2
C04W C 1.2407(3) -0.2700(3) 0.7437(3) 0.068(2) Uani 1 1 d . . . . .
H04D H 1.2197 -0.2557 0.7112 0.102 Uiso 1 1 calc GR . . . .
H04E H 1.2683 -0.2398 0.7420 0.102 Uiso 1 1 calc GR . . . .
H04F H 1.2147 -0.2800 0.7810 0.102 Uiso 1 1 calc GR . . . .
C04X C 1.4147(5) -0.1341(7) 0.7261(9) 0.0719(16) Uani 0.55 1 d D . P E 1
C04Y C 0.1528(3) -0.7060(3) 1.2428(5) 0.077(2) Uani 1 1 d . . . . .
C04Z C 0.6058(5) -0.4656(5) 1.3379(6) 0.0465(9) Uani 0.5 1 d D . P D 2
H04Z H 0.5687 -0.4565 1.3309 0.056 Uiso 0.5 1 calc R . P D 2
C050 C 0.4452(4) -0.5990(5) 1.3322(6) 0.0474(10) Uani 0.5 1 d D . P D 2
H050 H 0.4304 -0.5616 1.3194 0.057 Uiso 0.5 1 calc R . P D 2
C051 C 0.1734(3) -0.7141(3) 1.2944(4) 0.075(2) Uani 1 1 d . . . . .
H051 H 0.1472 -0.7231 1.3299 0.090 Uiso 1 1 calc R . . . .
C053 C 0.2822(3) -0.9040(3) 1.4072(3) 0.067(2) Uani 1 1 d . . . . .
H053 H 0.2888 -0.9442 1.4161 0.080 Uiso 1 1 calc R . . . .
C057 C 0.1915(3) -0.6916(3) 1.1926(4) 0.069(2) Uani 1 1 d . . . . .
H057 H 0.1787 -0.6863 1.1565 0.083 Uiso 1 1 calc R . . . .
C059 C 0.7334(4) 0.5140(3) 0.7782(4) 0.072(2) Uani 1 1 d . . . . .
C05A C 0.8008(5) 0.1484(3) 0.6765(5) 0.0493(9) Uani 0.55 1 d D . P C 1
H05A H 0.7622 0.1376 0.6812 0.059 Uiso 0.55 1 calc R . P C 1
C05B C 0.2192(3) -0.8274(3) 1.3980(4) 0.078(2) Uani 1 1 d . . . . .
H05B H 0.1817 -0.8153 1.4006 0.093 Uiso 1 1 calc R . . . .
C05C C 0.8792(4) -0.2486(4) 1.5012(3) 0.083(3) Uani 1 1 d . . . . .
H05C H 0.8808 -0.2888 1.5265 0.125 Uiso 1 1 calc GR . . . .
H05D H 0.8399 -0.2379 1.5024 0.125 Uiso 1 1 calc GR . . . .
H05E H 0.9000 -0.2226 1.5151 0.125 Uiso 1 1 calc GR . . . .
C37B C 1.2426(4) -0.0937(5) 0.6268(5) 0.0369(4) Uani 0.55 1 d . . P E 1
H37A H 1.2097 -0.0701 0.6313 0.044 Uiso 0.55 1 calc R . P E 1
H37B H 1.2704 -0.0699 0.5933 0.044 Uiso 0.55 1 calc R . P E 1
C05F C 0.6677(3) -0.3698(5) 1.1668(6) 0.0583(12) Uani 0.5 1 d D . P D 2
H05F H 0.6552 -0.3328 1.1674 0.070 Uiso 0.5 1 calc R . P D 2
C05H C 0.8675(4) 0.1274(4) 0.8360(5) 0.0411(8) Uani 0.55 1 d D . P C 1
H05H H 0.9024 0.1490 0.8261 0.049 Uiso 0.55 1 calc R . P C 1
C1A C 1.1100(6) -0.4513(9) 0.7497(7) 0.0785(19) Uani 0.45 1 d D . P E 2
C05J C 0.6843(4) -0.5245(6) 1.3351(6) 0.0465(9) Uani 0.5 1 d D . P D 2
H05J H 0.7016 -0.5568 1.3267 0.056 Uiso 0.5 1 calc R . P D 2
C05L C 0.8648(4) 0.0705(5) 0.8310(5) 0.0411(8) Uani 0.55 1 d . . P C 1
C05N C 1.0592(4) 0.1897(4) 0.7589(3) 0.077(2) Uani 1 1 d . . . . .
C05O C 0.9354(4) -0.0885(3) 0.9888(3) 0.0778(13) Uani 1 1 d . . . . .
H05G H 0.8946 -0.0850 0.9928 0.117 Uiso 1 1 calc GR . . . .
H05I H 0.9474 -0.1105 0.9620 0.117 Uiso 1 1 calc GR . . . .
H05K H 0.9541 -0.0496 0.9731 0.117 Uiso 1 1 calc GR . . . .
C05P C 0.5791(4) 0.3951(4) 0.7468(4) 0.084(3) Uani 1 1 d . . . . .
C05Q C 1.0677(3) -0.3501(3) 1.2443(3) 0.075(2) Uani 1 1 d D . . . .
C05R C 0.7394(6) -0.4301(3) 1.1423(6) 0.0583(12) Uani 0.5 1 d D . P D 2
H05R H 0.7759 -0.4341 1.1233 0.070 Uiso 0.5 1 calc R . P D 2
C1C C 0.5195(6) 0.3117(6) 0.9407(5) 0.0583(14) Uani 0.65 1 d . . P H 1
C05T C 0.8129(4) 0.0393(5) 0.8525(5) 0.0411(8) Uani 0.55 1 d D . P C 1
H05T H 0.8101 0.0010 0.8506 0.049 Uiso 0.55 1 calc R . P C 1
C05V C 0.9608(5) -0.0591(5) 0.6785(5) 0.0460(8) Uani 0.55 1 d . . P C 1
H05V H 0.9238 -0.0762 0.6868 0.055 Uiso 0.55 1 calc R . P C 1
C05W C 0.9628(5) -0.0835(4) 0.8222(6) 0.0439(8) Uani 0.45 1 d D . P C 2
H05W H 0.9283 -0.0891 0.8102 0.053 Uiso 0.45 1 calc R . P C 2
C05Z C 0.9136(4) -0.1801(3) 1.3984(4) 0.098(3) Uani 1 1 d . . . . .
H05L H 0.8788 -0.1601 1.4033 0.148 Uiso 1 1 calc GR . . . .
H05M H 0.9234 -0.1790 1.3574 0.148 Uiso 1 1 calc GR . . . .
H05N H 0.9440 -0.1607 1.4087 0.148 Uiso 1 1 calc GR . . . .
C060 C 0.9711(5) -0.0101(5) 0.6948(5) 0.0460(8) Uani 0.55 1 d . . P C 1
C061 C 0.4758(5) -0.5434(6) 1.1722(6) 0.0532(11) Uani 0.5 1 d D . P D 2
H061 H 0.4600 -0.5081 1.1741 0.064 Uiso 0.5 1 calc R . P D 2
C062 C 1.0093(3) -0.1378(3) 1.0365(3) 0.0778(13) Uani 1 1 d . . . . .
H06Q H 1.0106 -0.1621 1.0110 0.117 Uiso 1 1 calc GR . . . .
H06S H 1.0212 -0.1600 1.0735 0.117 Uiso 1 1 calc GR . . . .
H06T H 1.0345 -0.1032 1.0170 0.117 Uiso 1 1 calc GR . . . .
C38 C 1.1925(4) -0.2528(5) 0.6039(5) 0.0369(4) Uani 0.55 1 d . . P E 1
H38 H 1.1813 -0.2878 0.5984 0.044 Uiso 0.55 1 calc R . P E 1
C065 C 0.8916(4) 0.1211(5) 0.6999(5) 0.0493(9) Uani 0.55 1 d D . P C 1
C067 C 0.5385(4) 0.4264(5) 0.5889(6) 0.0725(16) Uani 0.75 1 d . . P G 1
H06A H 0.5292 0.3846 0.5998 0.109 Uiso 0.75 1 calc GR . P G 1
H06B H 0.5128 0.4482 0.5637 0.109 Uiso 0.75 1 calc GR . P G 1
H06C H 0.5349 0.4377 0.6244 0.109 Uiso 0.75 1 calc GR . P G 1
C069 C 0.8358(4) 0.1067(4) 0.7024(5) 0.0493(9) Uani 0.55 1 d D . P C 1
H069 H 0.8215 0.0678 0.7219 0.059 Uiso 0.55 1 calc R . P C 1
C39 C 1.2644(4) -0.1796(5) 0.5939(5) 0.0369(4) Uani 0.55 1 d . . P E 1
H39 H 1.3025 -0.1653 0.5831 0.044 Uiso 0.55 1 calc R . P E 1
C120 C 0.5026(4) -0.6024(4) 1.3270(6) 0.0474(10) Uani 0.5 1 d D . P D 2
C06C C 0.9643(3) -0.2685(5) 1.4396(5) 0.097(3) Uani 1 1 d . . . . .
H06V H 0.9785 -0.2737 1.4016 0.145 Uiso 1 1 calc GR . . . .
H06W H 0.9616 -0.3062 1.4707 0.145 Uiso 1 1 calc GR . . . .
H06X H 0.9900 -0.2418 1.4472 0.145 Uiso 1 1 calc GR . . . .
C06F C 1.4324(8) -0.0848(14) 0.7554(12) 0.0719(16) Uani 0.45 1 d D . P E 2
H06E H 1.4205 -0.0453 0.7387 0.108 Uiso 0.45 1 calc GR . P E 2
H06F H 1.4733 -0.0840 0.7533 0.108 Uiso 0.45 1 calc GR . P E 2
H06G H 1.4142 -0.1009 0.7965 0.108 Uiso 0.45 1 calc GR . P E 2
C06G C 0.5997(4) 0.4399(4) 0.5555(5) 0.0725(16) Uani 0.75 1 d D . P G 1
N06L N 1.0177(4) 0.1667(4) 0.7639(4) 0.127(3) Uani 1 1 d . . . . .
C06M C 0.4803(4) 0.2693(6) 0.9892(5) 0.0583(14) Uani 0.65 1 d . . P H 1
H06H H 0.4752 0.2339 0.9791 0.087 Uiso 0.65 1 calc GR . P H 1
H06I H 0.4439 0.2865 0.9946 0.087 Uiso 0.65 1 calc GR . P H 1
H06J H 0.4960 0.2598 1.0255 0.087 Uiso 0.65 1 calc GR . P H 1
N06N N 0.5605(5) 0.4411(4) 0.7416(5) 0.156(5) Uani 1 1 d . . . . .
C06O C 0.4513(5) -1.0512(10) 1.2431(17) 0.0861(17) Uani 0.5 1 d D . P I 2
H06Y H 0.4604 -1.0440 1.2008 0.129 Uiso 0.5 1 calc GR . P I 2
H H 0.4480 -1.0931 1.2637 0.129 Uiso 0.5 1 calc GR . P I 2
HA H 0.4812 -1.0335 1.2559 0.129 Uiso 0.5 1 calc GR . P I 2
C06P C 0.7594(4) -0.0514(4) 1.2485(5) 0.136(2) Uani 1 1 d D . . . .
C06Q C 0.7104(5) 0.5151(3) 0.8386(5) 0.109(4) Uani 1 1 d . . . . .
H06K H 0.6722 0.4973 0.8505 0.163 Uiso 1 1 calc GR . . . .
H06L H 0.7098 0.5554 0.8386 0.163 Uiso 1 1 calc GR . . . .
H06M H 0.7343 0.4933 0.8661 0.163 Uiso 1 1 calc GR . . . .
C06R C 0.9100(5) 0.1786(5) 0.6763(5) 0.0493(9) Uani 0.55 1 d . . P C 1
H06R H 0.9470 0.1904 0.6780 0.059 Uiso 0.55 1 calc R . P C 1
C06T C 0.7040(5) -0.4798(6) 1.1713(6) 0.0583(12) Uani 0.5 1 d D . P D 2
H06 H 0.7176 -0.5170 1.1738 0.070 Uiso 0.5 1 calc R . P D 2
C06U C 0.9150(4) 0.0505(4) 0.8003(4) 0.0314(8) Uani 0.55 1 d . . P C 1
H06U H 0.9487 0.0582 0.8164 0.038 Uiso 0.55 1 calc R . P C 1
C40 C 1.2482(4) -0.2354(5) 0.5881(5) 0.0369(4) Uani 0.55 1 d . . P E 1
C06W C 0.6936(4) 0.5466(4) 0.7351(5) 0.111(4) Uani 1 1 d . . . . .
H06N H 0.7092 0.5473 0.6952 0.166 Uiso 1 1 calc GR . . . .
H06O H 0.6903 0.5865 0.7360 0.166 Uiso 1 1 calc GR . . . .
H06P H 0.6564 0.5264 0.7470 0.166 Uiso 1 1 calc GR . . . .
C1F C 0.1816(6) -0.9361(6) 1.4474(7) 0.0818(19) Uani 0.5 1 d D . P J 2
C06Z C 0.9232(4) 0.0118(4) 0.7296(4) 0.0314(8) Uani 0.55 1 d . . P C 1
H06Z H 0.8871 0.0057 0.7167 0.038 Uiso 0.55 1 calc R . P C 1
C070 C 0.7911(4) 0.5472(4) 0.7598(5) 0.108(3) Uani 1 1 d . . . . .
H07A H 0.8128 0.5342 0.7919 0.162 Uiso 1 1 calc GR . . . .
H07B H 0.7859 0.5889 0.7506 0.162 Uiso 1 1 calc GR . . . .
H07C H 0.8114 0.5395 0.7250 0.162 Uiso 1 1 calc GR . . . .
C071 C 0.9285(4) 0.0749(4) 0.7315(4) 0.0314(8) Uani 0.55 1 d . . P C 1
H071 H 0.9687 0.0894 0.7190 0.038 Uiso 0.55 1 calc R . P C 1
C072 C 0.2863(13) -0.8991(7) 1.0737(9) 0.093(2) Uani 0.55 1 d D . P F 1
H9AA H 0.2474 -0.9149 1.0823 0.139 Uiso 0.55 1 calc GR . P F 1
HB H 0.3017 -0.9083 1.1102 0.139 Uiso 0.55 1 calc GR . P F 1
HC H 0.3089 -0.9165 1.0469 0.139 Uiso 0.55 1 calc GR . P F 1
C075 C 0.6001(4) 0.4340(5) 0.4969(5) 0.0725(16) Uani 0.75 1 d . . P G 1
H07D H 0.6322 0.4569 0.4695 0.109 Uiso 0.75 1 calc GR . P G 1
H07E H 0.5652 0.4482 0.4829 0.109 Uiso 0.75 1 calc GR . P G 1
H07F H 0.6030 0.3931 0.4996 0.109 Uiso 0.75 1 calc GR . P G 1
C076 C 1.4282(7) -0.1875(8) 0.7407(9) 0.0719(16) Uani 0.45 1 d D . P E 2
H07G H 1.3996 -0.2088 0.7739 0.108 Uiso 0.45 1 calc GR . P E 2
H07H H 1.4653 -0.1920 0.7525 0.108 Uiso 0.45 1 calc GR . P E 2
H07I H 1.4276 -0.2029 0.7081 0.108 Uiso 0.45 1 calc GR . P E 2
C077 C 0.9158(4) -0.0116(4) 0.7977(4) 0.0314(8) Uani 0.55 1 d . . P C 1
H077 H 0.8777 -0.0312 0.8140 0.038 Uiso 0.55 1 calc R . P C 1
C078 C 1.0564(7) -0.4733(7) 0.7336(8) 0.0785(19) Uani 0.55 1 d D . P E 1
H07J H 1.0595 -0.4496 0.6923 0.118 Uiso 0.55 1 calc GR . P E 1
H07K H 1.0210 -0.4660 0.7555 0.118 Uiso 0.55 1 calc GR . P E 1
H07L H 1.0570 -0.5145 0.7368 0.118 Uiso 0.55 1 calc GR . P E 1
C079 C 1.2675(5) -0.3176(6) 0.7395(6) 0.136(5) Uani 1 1 d . . . . .
C07A C 0.5385(4) 0.3612(5) 0.9614(5) 0.0583(14) Uani 0.65 1 d . . P H 1
H07M H 0.5598 0.3453 0.9935 0.087 Uiso 0.65 1 calc GR . P H 1
H07N H 0.5054 0.3797 0.9753 0.087 Uiso 0.65 1 calc GR . P H 1
H07O H 0.5623 0.3901 0.9287 0.087 Uiso 0.65 1 calc GR . P H 1
C07B C 0.7942(5) -0.0465(4) 1.2944(6) 0.136(2) Uani 1 1 d D . . . .
H0BA H 0.7851 -0.0804 1.3298 0.204 Uiso 1 1 calc GR . . . .
HD H 0.7854 -0.0110 1.3042 0.204 Uiso 1 1 calc GR . . . .
HE H 0.8342 -0.0451 1.2785 0.204 Uiso 1 1 calc GR . . . .
C07C C 0.3755(7) -1.0666(7) 1.3195(5) 0.0861(17) Uani 0.5 1 d D . P I 2
H2BA H 0.4029 -1.0653 1.3447 0.129 Uiso 0.5 1 calc GR . P I 2
HF H 0.3716 -1.1062 1.3178 0.129 Uiso 0.5 1 calc GR . P I 2
HG H 0.3390 -1.0552 1.3354 0.129 Uiso 0.5 1 calc GR . P I 2
C07E C 0.5836(4) -0.5600(5) 1.2267(5) 0.0364(9) Uani 0.5 1 d . . P D 1
H3BA H 0.6233 -0.5670 1.2124 0.044 Uiso 0.5 1 calc R . P D 1
C07G C 0.4079(4) 0.1578(4) 0.7556(6) 0.0611(13) Uani 0.6 1 d D . P K 1
H07P H 0.4297 0.1374 0.7313 0.092 Uiso 0.6 1 calc GR . P K 1
H07Q H 0.3696 0.1617 0.7468 0.092 Uiso 0.6 1 calc GR . P K 1
H07R H 0.4066 0.1355 0.7972 0.092 Uiso 0.6 1 calc GR . P K 1
C07H C 0.6221(4) 0.5017(4) 0.5453(5) 0.0725(16) Uani 0.75 1 d D . P G 1
H07S H 0.6194 0.5088 0.5830 0.109 Uiso 0.75 1 calc GR . P G 1
H07T H 0.5999 0.5295 0.5202 0.109 Uiso 0.75 1 calc GR . P G 1
H07U H 0.6615 0.5064 0.5261 0.109 Uiso 0.75 1 calc GR . P G 1
C07I C 0.4894(4) 0.3390(5) 0.8891(4) 0.0583(14) Uani 0.65 1 d . . P H 1
H07V H 0.5133 0.3708 0.8599 0.087 Uiso 0.65 1 calc GR . P H 1
H07W H 0.4541 0.3541 0.9028 0.087 Uiso 0.65 1 calc GR . P H 1
H07X H 0.4814 0.3096 0.8714 0.087 Uiso 0.65 1 calc GR . P H 1
C07J C 0.6021(4) -0.5493(5) 1.2970(5) 0.0364(9) Uani 0.5 1 d . . P D 2
H5BA H 0.6131 -0.5902 1.3130 0.044 Uiso 0.5 1 calc R . P D 2
C07N C 1.4450(7) -0.0987(9) 0.6560(10) 0.0719(16) Uani 0.45 1 d D . P E 2
H07Y H 1.4341 -0.1236 0.6344 0.108 Uiso 0.45 1 calc GR . P E 2
HH H 1.4858 -0.0983 0.6544 0.108 Uiso 0.45 1 calc GR . P E 2
HI H 1.4336 -0.0591 0.6384 0.108 Uiso 0.45 1 calc GR . P E 2
C07P C 0.7899(5) -0.0095(4) 1.1905(6) 0.136(2) Uani 1 1 d D . . . .
H8BA H 0.8251 -0.0258 1.1783 0.204 Uiso 1 1 calc GR . . . .
HJ H 0.7980 0.0279 1.1955 0.204 Uiso 1 1 calc GR . . . .
HK H 0.7660 -0.0038 1.1604 0.204 Uiso 1 1 calc GR . . . .
C07Q C 0.5694(4) -0.5183(5) 1.2966(5) 0.0364(9) Uani 0.5 1 d . . P D 1
H1CA H 0.5303 -0.5107 1.3120 0.044 Uiso 0.5 1 calc R . P D 1
C07S C 0.4091(4) 0.2451(6) 0.7884(5) 0.0611(13) Uani 0.6 1 d D . P K 1
H07Z H 0.4121 0.2191 0.8277 0.092 Uiso 0.6 1 calc GR . P K 1
HL H 0.3695 0.2513 0.7853 0.092 Uiso 0.6 1 calc GR . P K 1
HM H 0.4288 0.2825 0.7817 0.092 Uiso 0.6 1 calc GR . P K 1
C07T C 1.2929(5) -0.2712(6) 0.5655(6) 0.085(2) Uani 0.55 1 d D . P E 1
C07U C 0.5731(4) -0.5822(5) 1.2946(5) 0.0364(9) Uani 0.5 1 d . . P D 1
H2CA H 0.6075 -0.5998 1.3094 0.044 Uiso 0.5 1 calc R . P D 1
C07V C 0.9600(4) 0.0446(5) 0.7183(5) 0.0314(8) Uani 0.45 1 d . . P C 2
H07 H 0.9755 0.0857 0.7024 0.038 Uiso 0.45 1 calc R . P C 2
C07W C 0.2877(6) -0.8333(6) 1.0450(6) 0.093(2) Uani 0.55 1 d D . P F 1
C07X C 0.5807(4) -0.4968(5) 1.2262(5) 0.0364(9) Uani 0.5 1 d . . P D 1
H5CA H 0.5460 -0.4800 1.2114 0.044 Uiso 0.5 1 calc R . P D 1
C07Y C 0.3730(7) -1.0238(7) 1.2014(6) 0.0861(17) Uani 0.5 1 d D . P I 1
H6CA H 0.3400 -1.0002 1.1977 0.129 Uiso 0.5 1 calc GR . P I 1
HN H 0.3624 -1.0636 1.2041 0.129 Uiso 0.5 1 calc GR . P I 1
HO H 0.4021 -1.0071 1.1670 0.129 Uiso 0.5 1 calc GR . P I 1
C07Z C 0.4249(4) 0.2549(5) 0.6821(4) 0.0611(13) Uani 0.6 1 d D . P K 1
H0AA H 0.4476 0.2915 0.6693 0.092 Uiso 0.6 1 calc GR . P K 1
HP H 0.3851 0.2632 0.6842 0.092 Uiso 0.6 1 calc GR . P K 1
HQ H 0.4353 0.2338 0.6541 0.092 Uiso 0.6 1 calc GR . P K 1
C081 C 1.1613(6) -0.4584(5) 0.7182(7) 0.0785(19) Uani 0.55 1 d D . P E 1
H08A H 1.1675 -0.4985 0.7189 0.118 Uiso 0.55 1 calc GR . P E 1
H08B H 1.1926 -0.4438 0.7317 0.118 Uiso 0.55 1 calc GR . P E 1
H08C H 1.1590 -0.4340 0.6781 0.118 Uiso 0.55 1 calc GR . P E 1
C082 C 0.5395(4) -0.5498(5) 1.2973(5) 0.0364(9) Uani 0.5 1 d . . P D 2
H082 H 0.5238 -0.5178 1.3116 0.044 Uiso 0.5 1 calc R . P D 2
C1D C 0.0659(6) -0.7692(6) 1.2817(9) 0.092(2) Uani 0.5 1 d D . P L 2
H1DA H 0.0641 -0.7699 1.3224 0.138 Uiso 0.5 1 d R . P L 2
H1DB H 0.0900 -0.7996 1.2747 0.138 Uiso 0.5 1 d R . P L 2
H1DC H 0.0281 -0.7760 1.2748 0.138 Uiso 0.5 1 d R . P L 2
C087 C 0.6142(4) -0.5305(5) 1.2281(5) 0.0364(9) Uani 0.5 1 d . . P D 2
H087 H 0.6294 -0.5630 1.2143 0.044 Uiso 0.5 1 calc R . P D 2
C088 C 1.1061(6) -0.4992(5) 0.8214(6) 0.0785(19) Uani 0.55 1 d D . P E 1
H08D H 1.0685 -0.5024 0.8448 0.118 Uiso 0.55 1 calc GR . P E 1
H08E H 1.1333 -0.4847 0.8400 0.118 Uiso 0.55 1 calc GR . P E 1
H08F H 1.1164 -0.5376 0.8192 0.118 Uiso 0.55 1 calc GR . P E 1
C089 C 0.8947(4) 0.0442(5) 0.7203(5) 0.0314(8) Uani 0.45 1 d . . P C 2
H089 H 0.8828 0.0139 0.7042 0.038 Uiso 0.45 1 calc R . P C 2
C08A C 0.9512(4) 0.0248(5) 0.7872(5) 0.0314(8) Uani 0.45 1 d . . P C 2
H08G H 0.9604 0.0581 0.8005 0.038 Uiso 0.45 1 calc R . P C 2
C08B C 0.5498(4) -0.5273(5) 1.2287(5) 0.0364(9) Uani 0.5 1 d . . P D 2
H08R H 0.5400 -0.4857 1.2146 0.044 Uiso 0.5 1 calc R . P D 2
C08C C 0.8860(4) 0.0201(5) 0.7872(5) 0.0314(8) Uani 0.45 1 d . . P C 2
H08H H 0.8723 -0.0216 0.8009 0.038 Uiso 0.45 1 calc R . P C 2
C08D C 0.2270(7) -0.8171(7) 1.0407(8) 0.093(2) Uani 0.55 1 d D . P F 1
H08S H 0.2031 -0.8525 1.0499 0.139 Uiso 0.55 1 calc GR . P F 1
H08T H 0.2249 -0.7919 1.0009 0.139 Uiso 0.55 1 calc GR . P F 1
H08U H 0.2140 -0.7965 1.0687 0.139 Uiso 0.55 1 calc GR . P F 1
N08H N 1.2862(6) -0.3625(7) 0.7382(6) 0.183(5) Uiso 1 1 d . . . . .
C08I C 1.2385(8) -0.3996(8) 0.9970(5) 0.0856(17) Uani 0.4 1 d D . P M 2
H08I H 1.2416 -0.3754 1.0219 0.128 Uiso 0.4 1 calc GR . P M 2
H08J H 1.2588 -0.4350 1.0106 0.128 Uiso 0.4 1 calc GR . P M 2
H08K H 1.1988 -0.4101 0.9993 0.128 Uiso 0.4 1 calc GR . P M 2
C08J C 0.7016(5) -0.0307(4) 1.2699(6) 0.136(2) Uani 1 1 d D . . . .
H08V H 0.6848 -0.0088 1.2359 0.204 Uiso 1 1 calc GR . . . .
H08W H 0.7067 -0.0058 1.2936 0.204 Uiso 1 1 calc GR . . . .
H08X H 0.6768 -0.0645 1.2937 0.204 Uiso 1 1 calc GR . . . .
C08K C 0.2020(6) -0.9976(6) 1.4575(8) 0.0818(19) Uani 0.5 1 d D . P J 2
H08Y H 0.2304 -0.9980 1.4240 0.123 Uiso 0.5 1 calc GR . P J 2
HR H 0.1702 -1.0243 1.4614 0.123 Uiso 0.5 1 calc GR . P J 2
HS H 0.2186 -1.0099 1.4934 0.123 Uiso 0.5 1 calc GR . P J 2
C08N C 0.1543(7) -0.9296(7) 1.5061(7) 0.0818(19) Uani 0.5 1 d D . P J 2
H08Z H 0.1787 -0.9451 1.5354 0.123 Uiso 0.5 1 calc GR . P J 2
HT H 0.1178 -0.9512 1.5193 0.123 Uiso 0.5 1 calc GR . P J 2
HU H 0.1491 -0.8884 1.5012 0.123 Uiso 0.5 1 calc GR . P J 2
C08S C 1.2386(5) -0.4260(4) 0.9355(7) 0.0856(17) Uani 0.6 1 d D . P M 1
H08L H 1.2097 -0.4400 0.9705 0.128 Uiso 0.6 1 calc GR . P M 1
H08M H 1.2684 -0.4537 0.9379 0.128 Uiso 0.6 1 calc GR . P M 1
H08N H 1.2219 -0.4220 0.9005 0.128 Uiso 0.6 1 calc GR . P M 1
C1E C 0.0764(6) -0.7119(8) 1.1831(7) 0.092(2) Uani 0.5 1 d D . P L 2
H1ED H 0.0836 -0.6728 1.1545 0.138 Uiso 0.5 1 calc GR . P L 2
H1EE H 0.0369 -0.7241 1.1877 0.138 Uiso 0.5 1 calc GR . P L 2
H1EF H 0.1003 -0.7390 1.1693 0.138 Uiso 0.5 1 calc GR . P L 2
C08U C 0.1170(6) -0.8956(7) 1.4193(9) 0.0818(19) Uani 0.5 1 d D . P J 1
H08 H 0.1218 -0.8560 1.4206 0.123 Uiso 0.5 1 calc GR . P J 1
HV H 0.0886 -0.9177 1.4524 0.123 Uiso 0.5 1 calc GR . P J 1
HW H 0.1048 -0.8940 1.3824 0.123 Uiso 0.5 1 calc GR . P J 1
C08V C 1.3151(8) -0.2214(10) 0.5431(9) 0.085(2) Uani 0.45 1 d . . P E 2
C08W C 1.3214(4) -0.3530(5) 0.8881(6) 0.0856(17) Uani 0.6 1 d D . P M 1
H08O H 1.3149 -0.3546 0.8500 0.128 Uiso 0.6 1 calc GR . P M 1
H08P H 1.3476 -0.3825 0.9037 0.128 Uiso 0.6 1 calc GR . P M 1
H08Q H 1.3374 -0.3144 0.8834 0.128 Uiso 0.6 1 calc GR . P M 1
C08Y C 0.3247(7) -0.8228(7) 0.9856(6) 0.093(2) Uani 0.55 1 d D . P F 1
H7CA H 0.3579 -0.7983 0.9827 0.139 Uiso 0.55 1 calc GR . P F 1
HX H 0.3035 -0.8033 0.9543 0.139 Uiso 0.55 1 calc GR . P F 1
HY H 0.3366 -0.8601 0.9814 0.139 Uiso 0.55 1 calc GR . P F 1
C08Z C 1.1027(6) -0.3196(8) 1.1822(5) 0.102(3) Uani 0.5 1 d D . P N 1
H8CA H 1.0897 -0.2804 1.1661 0.153 Uiso 0.5 1 calc GR . P N 1
HZ H 1.0978 -0.3422 1.1563 0.153 Uiso 0.5 1 calc GR . P N 1
H9CA H 1.1424 -0.3171 1.1854 0.153 Uiso 0.5 1 calc GR . P N 1
C090 C 1.0763(6) -0.3119(8) 1.2838(8) 0.102(3) Uani 0.5 1 d D . P N 1
H09M H 1.0421 -0.3150 1.3126 0.153 Uiso 0.5 1 calc GR . P N 1
H09N H 1.0842 -0.2713 1.2592 0.153 Uiso 0.5 1 calc GR . P N 1
H09O H 1.1079 -0.3257 1.3044 0.153 Uiso 0.5 1 calc GR . P N 1
C093 C 1.3197(6) -0.2357(8) 0.5025(6) 0.085(2) Uani 0.55 1 d D . P E 1
H09A H 1.2908 -0.2145 0.4815 0.127 Uiso 0.55 1 calc GR . P E 1
H09B H 1.3368 -0.2621 0.4822 0.127 Uiso 0.55 1 calc GR . P E 1
H09C H 1.3486 -0.2081 0.5036 0.127 Uiso 0.55 1 calc GR . P E 1
C094 C 1.3645(8) -0.2327(10) 0.5822(9) 0.085(2) Uani 0.45 1 d . . P E 2
H09D H 1.3899 -0.2604 0.5714 0.127 Uiso 0.45 1 calc GR . P E 2
H09E H 1.3481 -0.2485 0.6238 0.127 Uiso 0.45 1 calc GR . P E 2
H09F H 1.3855 -0.1959 0.5751 0.127 Uiso 0.45 1 calc GR . P E 2
C095 C 0.1416(7) -0.9249(7) 1.4028(7) 0.0818(19) Uani 0.5 1 d D . P J 2
H09P H 0.1153 -0.8958 1.4087 0.123 Uiso 0.5 1 calc GR . P J 2
H09Q H 0.1206 -0.9612 1.4079 0.123 Uiso 0.5 1 calc GR . P J 2
H09R H 0.1632 -0.9107 1.3630 0.123 Uiso 0.5 1 calc GR . P J 2
C096 C 1.3394(6) -0.2841(8) 0.6034(7) 0.085(2) Uani 0.55 1 d D . P E 1
H09G H 1.3590 -0.2476 0.6000 0.127 Uiso 0.55 1 calc GR . P E 1
H09H H 1.3662 -0.3094 0.5900 0.127 Uiso 0.55 1 calc GR . P E 1
H09I H 1.3228 -0.3036 0.6445 0.127 Uiso 0.55 1 calc GR . P E 1
C099 C 1.0859(6) -0.3622(11) 1.3057(6) 0.102(3) Uani 0.5 1 d D . P N 2
H09S H 1.0597 -0.3915 1.3354 0.153 Uiso 0.5 1 calc GR . P N 2
H09T H 1.0854 -0.3262 1.3158 0.153 Uiso 0.5 1 calc GR . P N 2
H09U H 1.1239 -0.3765 1.3044 0.153 Uiso 0.5 1 calc GR . P N 2
C09A C 1.2738(10) -0.4069(8) 0.8950(8) 0.0856(17) Uani 0.4 1 d D . P M 2
H09J H 1.2375 -0.4239 0.8935 0.128 Uiso 0.4 1 calc GR . P M 2
H09K H 1.2975 -0.4380 0.9131 0.128 Uiso 0.4 1 calc GR . P M 2
H09L H 1.2924 -0.3854 0.8551 0.128 Uiso 0.4 1 calc GR . P M 2
C76 C 0.9805(5) -0.0274(5) 0.8172(6) 0.0439(8) Uani 0.45 1 d D . P C 2
C78 C 1.0976(6) -0.3934(7) 1.2135(9) 0.102(3) Uani 0.5 1 d D . P N 2
H78A H 1.0910 -0.3824 1.1729 0.153 Uiso 0.5 1 calc GR . P N 2
H78B H 1.0823 -0.4331 1.2348 0.153 Uiso 0.5 1 calc GR . P N 2
H78C H 1.1381 -0.3914 1.2139 0.153 Uiso 0.5 1 calc GR . P N 2
C81 C 1.3364(8) -0.1815(9) 0.4854(9) 0.085(2) Uani 0.45 1 d . . P E 2
H81A H 1.3429 -0.1427 0.4881 0.127 Uiso 0.45 1 calc GR . P E 2
H81B H 1.3089 -0.1797 0.4594 0.127 Uiso 0.45 1 calc GR . P E 2
H81C H 1.3718 -0.1949 0.4695 0.127 Uiso 0.45 1 calc GR . P E 2
C82 C 1.2667(6) -0.3251(7) 0.5573(7) 0.085(2) Uani 0.55 1 d D . P E 1
H82A H 1.2457 -0.3497 0.5950 0.127 Uiso 0.55 1 calc GR . P E 1
H82B H 1.2965 -0.3471 0.5431 0.127 Uiso 0.55 1 calc GR . P E 1
H82C H 1.2412 -0.3129 0.5287 0.127 Uiso 0.55 1 calc GR . P E 1
C86 C 0.5234(5) -0.5611(5) 1.1954(6) 0.0532(11) Uani 0.5 1 d D . P D 2
C87 C 1.3214(6) -0.3364(7) 0.9359(10) 0.0856(17) Uani 0.4 1 d D . P M 2
H87A H 1.3375 -0.3093 0.8973 0.128 Uiso 0.4 1 calc GR . P M 2
H87B H 1.3477 -0.3668 0.9485 0.128 Uiso 0.4 1 calc GR . P M 2
H87C H 1.3145 -0.3153 0.9643 0.128 Uiso 0.4 1 calc GR . P M 2
C88 C 1.2687(5) -0.1466(6) 0.5853(6) 0.0369(4) Uani 0.45 1 d D . P E 2
H88 H 1.3034 -0.1246 0.5714 0.044 Uiso 0.45 1 calc R . P E 2
C89 C 1.2640(5) -0.2020(6) 0.5765(6) 0.0369(4) Uani 0.45 1 d D . P E 2
C96 C 0.1777(7) -0.9626(7) 1.3824(8) 0.0818(19) Uani 0.5 1 d D . P J 1
H96A H 0.1661 -0.9400 1.3454 0.123 Uiso 0.5 1 d R . P J 1
H96B H 0.1533 -0.9979 1.4007 0.123 Uiso 0.5 1 d R . P J 1
H96C H 0.2167 -0.9731 1.3747 0.123 Uiso 0.5 1 d R . P J 1
C97 C 1.0918(6) -0.4109(5) 1.2718(8) 0.102(3) Uani 0.5 1 d D . P N 1
H97A H 1.0748 -0.4398 1.2584 0.153 Uiso 0.5 1 calc GR . P N 1
H97B H 1.0830 -0.4223 1.3147 0.153 Uiso 0.5 1 calc GR . P N 1
H97C H 1.1326 -0.4084 1.2595 0.153 Uiso 0.5 1 calc GR . P N 1
C100 C 0.5597(11) 0.3402(10) 1.0001(11) 0.073(6) Uiso 0.35 1 d . . P H 2
H10A H 0.5412 0.3124 1.0372 0.109 Uiso 0.35 1 calc GR . P H 2
H10B H 0.5479 0.3794 0.9977 0.109 Uiso 0.35 1 calc GR . P H 2
H10C H 0.6005 0.3392 0.9982 0.109 Uiso 0.35 1 calc GR . P H 2
C102 C 0.8482(4) 0.0539(5) 0.8198(6) 0.0411(8) Uani 0.45 1 d D . P C 2
C103 C 1.2120(5) -0.2277(6) 0.5877(6) 0.0369(4) Uani 0.45 1 d D . P E 2
H103 H 1.2068 -0.2612 0.5766 0.044 Uiso 0.45 1 calc R . P E 2
C105 C 1.3019(8) -0.2791(10) 0.5354(10) 0.085(2) Uani 0.45 1 d . . P E 2
H10D H 1.3357 -0.2918 0.5156 0.127 Uiso 0.45 1 calc GR . P E 2
H10E H 1.2721 -0.2748 0.5116 0.127 Uiso 0.45 1 calc GR . P E 2
H10F H 1.2895 -0.3081 0.5739 0.127 Uiso 0.45 1 calc GR . P E 2
C107 C 0.2663(8) -0.8430(8) 1.0735(6) 0.093(2) Uani 0.45 1 d D . P F 2
C109 C 1.0875(6) -0.2886(5) 1.1985(8) 0.102(3) Uani 0.5 1 d D . P N 2
H10G H 1.0747 -0.2582 1.2153 0.153 Uiso 0.5 1 calc GR . P N 2
H10H H 1.0716 -0.2836 1.1628 0.153 Uiso 0.5 1 calc GR . P N 2
H10I H 1.1286 -0.2858 1.1889 0.153 Uiso 0.5 1 calc GR . P N 2
C108 C 0.1675(7) -0.9617(7) 1.4875(7) 0.0818(19) Uani 0.5 1 d D . P J 1
H10J H 0.1984 -0.9881 1.4927 0.123 Uiso 0.5 1 calc GR . P J 1
H10K H 0.1316 -0.9843 1.4999 0.123 Uiso 0.5 1 calc GR . P J 1
H10L H 0.1691 -0.9361 1.5112 0.123 Uiso 0.5 1 calc GR . P J 1
C106 C 0.2066(8) -0.8559(8) 1.1083(8) 0.093(2) Uani 0.45 1 d D . P F 2
H10M H 0.2078 -0.8646 1.1501 0.139 Uiso 0.45 1 calc GR . P F 2
H10N H 0.1895 -0.8894 1.1019 0.139 Uiso 0.45 1 calc GR . P F 2
H10O H 0.1842 -0.8220 1.0950 0.139 Uiso 0.45 1 calc GR . P F 2
C118 C 0.6485(5) -0.4750(5) 1.1965(6) 0.0583(12) Uani 0.5 1 d D . P D 2
C125 C 0.5208(5) -0.6583(4) 1.3456(6) 0.0474(10) Uani 0.5 1 d D . P D 2
H125 H 0.5601 -0.6629 1.3422 0.057 Uiso 0.5 1 calc R . P D 2
C122 C 0.8640(5) 0.1056(5) 0.8275(6) 0.0411(8) Uani 0.45 1 d D . P C 2
H122 H 0.9013 0.1215 0.8126 0.049 Uiso 0.45 1 calc R . P C 2
C129 C 0.5403(5) -0.6149(5) 1.1950(6) 0.0532(11) Uani 0.5 1 d D . P D 2
H129 H 0.5715 -0.6294 1.2135 0.064 Uiso 0.5 1 calc R . P D 2
C0AA C 1.0313(5) -0.0222(5) 0.8364(6) 0.0439(8) Uani 0.45 1 d D . P C 2
H0AB H 1.0460 0.0153 0.8324 0.053 Uiso 0.45 1 calc R . P C 2
C5AA C 1.1395(8) -0.4875(7) 0.7999(8) 0.0785(19) Uani 0.45 1 d D . P E 2
H5AA H 1.1795 -0.4756 0.7911 0.118 Uiso 0.45 1 calc GR . P E 2
H5AB H 1.1351 -0.5288 0.8041 0.118 Uiso 0.45 1 calc GR . P E 2
H5AC H 1.1226 -0.4812 0.8366 0.118 Uiso 0.45 1 calc GR . P E 2
C6AA C 0.5440(11) 0.3889(11) 0.8945(11) 0.084(7) Uiso 0.35 1 d . . P H 2
H6AA H 0.5830 0.4017 0.8765 0.126 Uiso 0.35 1 calc GR . P H 2
H6AB H 0.5273 0.4166 0.9133 0.126 Uiso 0.35 1 calc GR . P H 2
H6AC H 0.5225 0.3868 0.8643 0.126 Uiso 0.35 1 calc GR . P H 2
C7AA C 0.4002(7) 0.2096(9) 0.8028(5) 0.062(5) Uiso 0.4 1 d D . P K 2
H7AA H 0.3981 0.1684 0.8263 0.093 Uiso 0.4 1 calc GR . P K 2
H7AB H 0.3623 0.2224 0.7978 0.093 Uiso 0.4 1 calc GR . P K 2
H7AC H 0.4175 0.2325 0.8227 0.093 Uiso 0.4 1 calc GR . P K 2
C9AA C 0.4513(6) -0.5772(4) 1.1461(6) 0.0532(11) Uani 0.5 1 d D . P D 2
H9AB H 0.4186 -0.5639 1.1299 0.064 Uiso 0.5 1 calc R . P D 2
C0BA C 0.6308(6) -0.4189(4) 1.1923(6) 0.0583(12) Uani 0.5 1 d D . P D 2
H0BB H 0.5928 -0.4142 1.2070 0.070 Uiso 0.5 1 calc R . P D 2
C1BA C 0.7923(4) 0.0352(5) 0.8397(6) 0.0411(8) Uani 0.45 1 d D . P C 2
H1BA H 0.7794 -0.0006 0.8369 0.049 Uiso 0.45 1 calc R . P C 2
C2BA C 0.3492(6) -1.0277(7) 1.2224(8) 0.0861(17) Uani 0.5 1 d D . P I 2
H2BB H 0.3143 -1.0150 1.2400 0.129 Uiso 0.5 1 calc GR . P I 2
H2BC H 0.3435 -1.0679 1.2231 0.129 Uiso 0.5 1 calc GR . P I 2
H2BD H 0.3600 -1.0025 1.1817 0.129 Uiso 0.5 1 calc GR . P I 2
C6BA C 1.1365(8) -0.4558(7) 0.6895(8) 0.0785(19) Uani 0.45 1 d D . P E 2
H6BA H 1.1079 -0.4705 0.6725 0.118 Uiso 0.45 1 calc GR . P E 2
H6BB H 1.1671 -0.4825 0.6943 0.118 Uiso 0.45 1 calc GR . P E 2
H6BC H 1.1512 -0.4173 0.6632 0.118 Uiso 0.45 1 calc GR . P E 2
C3BA C 0.4076(5) -0.6469(3) 1.3549(6) 0.0474(10) Uani 0.5 1 d D . P D 2
H3BB H 0.3682 -0.6422 1.3579 0.057 Uiso 0.5 1 calc R . P D 2
C7BA C 0.4246(11) 0.2805(5) 0.7091(11) 0.105(8) Uiso 0.4 1 d D . P K 2
H7BA H 0.4222 0.3040 0.7355 0.157 Uiso 0.4 1 calc GR . P K 2
H7BB H 0.3892 0.2814 0.6941 0.157 Uiso 0.4 1 calc GR . P K 2
H7BC H 0.4554 0.2965 0.6762 0.157 Uiso 0.4 1 calc GR . P K 2
C0CA C 0.4849(11) 0.3021(11) 0.9640(11) 0.066(6) Uiso 0.35 1 d . . P H 2
H0CA H 0.4724 0.2879 0.9345 0.099 Uiso 0.35 1 calc GR . P H 2
H0CB H 0.4617 0.3339 0.9692 0.099 Uiso 0.35 1 calc GR . P H 2
H0CC H 0.4812 0.2704 1.0014 0.099 Uiso 0.35 1 calc GR . P H 2
C8BA C 0.5155(4) -0.6491(6) 1.1698(6) 0.0532(11) Uani 0.5 1 d D . P D 2
H8BB H 0.5291 -0.6862 1.1715 0.064 Uiso 0.5 1 calc R . P D 2
C1G C 0.0668(15) -0.6523(8) 1.2204(14) 0.170(15) Uiso 0.5 1 d D . P L 1
H1GA H 0.0781 -0.6284 1.2429 0.255 Uiso 0.5 1 calc GR . P L 1
H1GB H 0.0257 -0.6559 1.2259 0.255 Uiso 0.5 1 calc GR . P L 1
H1GC H 0.0818 -0.6338 1.1787 0.255 Uiso 0.5 1 calc GR . P L 1
C3CA C 1.0059(4) -0.0835(5) 0.6495(6) 0.0460(8) Uani 0.55 1 d D . P C 1
H3CA H 0.9979 -0.1166 0.6388 0.055 Uiso 0.55 1 calc R . P C 1
C4CA C 0.7548(5) 0.0685(4) 0.8635(6) 0.0411(8) Uani 0.45 1 d D . P C 2
H4CA H 0.7161 0.0569 0.8713 0.049 Uiso 0.45 1 calc R . P C 2
C4DA C 0.6262(18) 0.5147(14) 0.5930(17) 0.093(11) Uiso 0.25 1 d D . P G 2
H4DA H 0.6302 0.5029 0.6345 0.140 Uiso 0.25 1 d R . P G 2
H4DB H 0.6615 0.5340 0.5687 0.140 Uiso 0.25 1 d R . P G 2
H4DC H 0.5959 0.5415 0.5862 0.140 Uiso 0.25 1 d R . P G 2
C5DA C 0.4130(9) 0.1772(8) 0.7141(9) 0.078(6) Uiso 0.4 1 d D . P K 2
H5DA H 0.4241 0.1376 0.7324 0.117 Uiso 0.4 1 calc GR . P K 2
H5DB H 0.4285 0.1901 0.6721 0.117 Uiso 0.4 1 calc GR . P K 2
H5DC H 0.3720 0.1777 0.7194 0.117 Uiso 0.4 1 calc GR . P K 2
C6DA C 0.2638(11) -0.8108(8) 1.0095(7) 0.093(2) Uani 0.45 1 d D . P F 2
H6DA H 0.2420 -0.7762 1.0066 0.139 Uiso 0.45 1 calc GR . P F 2
H6DB H 0.2458 -0.8363 0.9927 0.139 Uiso 0.45 1 calc GR . P F 2
H6DC H 0.3020 -0.7991 0.9878 0.139 Uiso 0.45 1 calc GR . P F 2
C0DA C 0.8728(4) 0.2198(5) 0.6496(6) 0.0493(9) Uani 0.55 1 d D . P C 1
H0DA H 0.8854 0.2596 0.6345 0.059 Uiso 0.55 1 calc R . P C 1
C2EA C 0.3559(7) -1.0655(7) 1.3093(6) 0.0861(17) Uani 0.5 1 d D . P I 1
H2EA H 0.3715 -1.0713 1.3453 0.129 Uiso 0.5 1 calc GR . P I 1
H2EB H 0.3515 -1.1029 1.3028 0.129 Uiso 0.5 1 calc GR . P I 1
H2EC H 0.3192 -1.0485 1.3129 0.129 Uiso 0.5 1 calc GR . P I 1
C1EA C 1.2672(7) -0.3697(6) 0.9967(5) 0.0856(17) Uani 0.6 1 d D . P M 1
H1EA H 1.2880 -0.3355 0.9974 0.128 Uiso 0.6 1 calc GR . P M 1
H1EB H 1.2864 -0.4048 1.0148 0.128 Uiso 0.6 1 calc GR . P M 1
H1EC H 1.2291 -0.3720 1.0184 0.128 Uiso 0.6 1 calc GR . P M 1
C3EA C 0.2863(16) -0.9049(9) 1.0903(12) 0.093(2) Uani 0.45 1 d D . P F 2
H3EA H 0.3222 -0.9058 1.0654 0.139 Uiso 0.45 1 calc GR . P F 2
H3EB H 0.2583 -0.9309 1.0846 0.139 Uiso 0.45 1 calc GR . P F 2
H3EC H 0.2912 -0.9177 1.1315 0.139 Uiso 0.45 1 calc GR . P F 2
C8DA C 0.6122(10) 0.4609(10) 0.5772(10) 0.064(8) Uiso 0.25 1 d D . P G 2
C9DA C 0.5498(10) 0.4463(14) 0.6006(14) 0.055(8) Uiso 0.25 1 d D . P G 2
H9DA H 0.5428 0.4386 0.6431 0.083 Uiso 0.25 1 calc GR . P G 2
H9DB H 0.5383 0.4118 0.5919 0.083 Uiso 0.25 1 calc GR . P G 2
H9DC H 0.5282 0.4791 0.5818 0.083 Uiso 0.25 1 calc GR . P G 2
C0EA C 1.4423(6) -0.1293(7) 0.6626(8) 0.0719(16) Uani 0.55 1 d D . P E 1
H0EA H 1.4833 -0.1254 0.6589 0.108 Uiso 0.55 1 calc GR . P E 1
H0EB H 1.4292 -0.0950 0.6348 0.108 Uiso 0.55 1 calc GR . P E 1
H0EC H 1.4321 -0.1642 0.6539 0.108 Uiso 0.55 1 calc GR . P E 1
C7EA C 0.8192(3) 0.1510(4) 0.8554(6) 0.0411(8) Uani 0.55 1 d D . P C 1
H7EA H 0.8200 0.1905 0.8540 0.049 Uiso 0.55 1 calc R . P C 1
C8EA C 0.6194(12) 0.4770(13) 0.5103(10) 0.059(7) Uiso 0.25 1 d D . P G 2
H8EA H 0.6323 0.5179 0.4922 0.089 Uiso 0.25 1 calc GR . P G 2
H8EB H 0.5833 0.4709 0.4990 0.089 Uiso 0.25 1 calc GR . P G 2
H8EC H 0.6471 0.4525 0.4969 0.089 Uiso 0.25 1 calc GR . P G 2
C9EA C 0.7139(5) -0.4900(5) 1.3575(7) 0.0465(9) Uani 0.5 1 d D . P D 2
H9EA H 0.7515 -0.4980 1.3630 0.056 Uiso 0.5 1 calc R . P D 2
C0FA C 1.0242(5) 0.0095(5) 0.6840(5) 0.0460(8) Uani 0.55 1 d D . P C 1
H0FA H 1.0324 0.0413 0.6966 0.055 Uiso 0.55 1 calc R . P C 1
C1FA C 1.4264(6) -0.1914(7) 0.7696(7) 0.0719(16) Uani 0.55 1 d D . P E 1
H1FA H 1.4091 -0.2235 0.7609 0.108 Uiso 0.55 1 calc GR . P E 1
H1FB H 1.4106 -0.1922 0.8094 0.108 Uiso 0.55 1 calc GR . P E 1
H1FC H 1.4670 -0.1955 0.7665 0.108 Uiso 0.55 1 calc GR . P E 1
C36A C 1.3502(4) -0.1340(4) 0.7332(4) 0.0369(4) Uani 0.55 1 d D . P E 1
C35A C 1.3224(4) -0.0940(5) 0.6764(6) 0.0369(4) Uani 0.45 1 d D . P E 2
H35A H 1.3434 -0.0797 0.6379 0.044 Uiso 0.45 1 calc R . P E 2
C30A C 1.2640(5) -0.0929(5) 0.6828(7) 0.0369(4) Uani 0.45 1 d D . P E 2
C37A C 1.2365(5) -0.0723(6) 0.6318(6) 0.0369(4) Uani 0.45 1 d . . P E 2
H37C H 1.2608 -0.0422 0.5998 0.044 Uiso 0.45 1 calc R . P E 2
H37D H 1.2006 -0.0552 0.6418 0.044 Uiso 0.45 1 calc R . P E 2
C34A C 1.2259(5) -0.1253(6) 0.6125(6) 0.0369(4) Uani 0.45 1 d . . P E 2
C1H C 1.1745(6) -0.1555(6) 0.6239(8) 0.0369(4) Uani 0.45 1 d . . P E 2
C25A C 1.1506(4) -0.2229(5) 0.6276(5) 0.0369(4) Uani 0.55 1 d . . P E 1
C32A C 1.0919(4) -0.2466(5) 0.6500(5) 0.0369(4) Uani 0.55 1 d . . P E 1
H32C H 1.0787 -0.2632 0.6219 0.044 Uiso 0.55 1 calc R . P E 1
H32D H 1.0673 -0.2150 0.6541 0.044 Uiso 0.55 1 calc R . P E 1
C22A C 1.0817(3) -0.2801(3) 0.7616(3) 0.0369(4) Uani 0.55 1 d . . P E 1
C1I C 1.0818(4) -0.3235(3) 0.8149(2) 0.0369(4) Uani 0.55 1 d G . P E 1
C23A C 1.0890(4) -0.3807(3) 0.8164(2) 0.0369(4) Uani 0.55 1 d G . P E 1
H23A H 1.0891 -0.4104 0.8529 0.044 Uiso 0.55 1 calc R . P E 1
C29A C 1.0961(3) -0.3945(2) 0.7647(3) 0.0369(4) Uani 0.55 1 d G . P E 1
C33A C 1.0960(3) -0.3511(3) 0.7114(2) 0.0369(4) Uani 0.55 1 d G . P E 1
H33A H 1.1009 -0.3606 0.6761 0.044 Uiso 0.55 1 calc R . P E 1
C24A C 1.0888(3) -0.2939(3) 0.7099(2) 0.0369(4) Uani 0.55 1 d G . P E 1
C26A C 1.3156(5) -0.1434(6) 0.7867(5) 0.0369(4) Uani 0.55 1 d D . P E 1
H26A H 1.3311 -0.1551 0.8218 0.044 Uiso 0.55 1 calc R . P E 1
C28A C 1.0769(6) -0.3094(6) 0.8724(5) 0.0369(4) Uani 0.55 1 d . . P E 1
H28C H 1.0500 -0.2785 0.8723 0.044 Uiso 0.55 1 calc R . P E 1
H28D H 1.0629 -0.3443 0.9061 0.044 Uiso 0.55 1 calc R . P E 1
C16A C 0.6909(7) 0.4150(7) 0.6192(8) 0.037(6) Uiso 0.4 1 d D . P G 2
H16A H 0.7009 0.4516 0.6222 0.045 Uiso 0.4 1 calc R . P G 2
C1J C 0.6415(9) 0.4042(8) 0.6012(10) 0.051(7) Uiso 0.4 1 d D . P G 2
C14A C 0.6315(11) 0.3461(5) 0.6064(12) 0.050(9) Uiso 0.4 1 d D . P G 2
H14A H 0.5979 0.3399 0.5931 0.060 Uiso 0.4 1 calc R . P G 2
C2FA C 1.4420(6) -0.0873(11) 0.7421(10) 0.0719(16) Uani 0.55 1 d D . P E 1
H2FA H 1.4829 -0.0882 0.7325 0.108 Uiso 0.55 1 calc GR . P E 1
H2FB H 1.4311 -0.0938 0.7842 0.108 Uiso 0.55 1 calc GR . P E 1
H2FC H 1.4299 -0.0494 0.7199 0.108 Uiso 0.55 1 calc GR . P E 1
C3FA C 1.4156(6) -0.1227(8) 0.7209(11) 0.0719(16) Uani 0.45 1 d D . P E 2
C1K C 1.1061(5) -0.4569(8) 0.7591(6) 0.0785(19) Uani 0.55 1 d D . P E 1
C4FA C 1.0511(8) -0.4815(8) 0.7630(10) 0.0785(19) Uani 0.45 1 d D . P E 2
H4FA H 1.0369 -0.4927 0.8052 0.118 Uiso 0.45 1 calc GR . P E 2
H4FB H 1.0532 -0.5162 0.7507 0.118 Uiso 0.45 1 calc GR . P E 2
H4FC H 1.0256 -0.4547 0.7416 0.118 Uiso 0.45 1 calc GR . P E 2
C1L C 0.5423(10) 0.3229(11) 0.9452(11) 0.061(6) Uiso 0.35 1 d . . P H 2
C1N C 0.3957(3) -1.0244(3) 1.2572(4) 0.0861(17) Uani 1 1 d D . . . .
C5FA C 0.4566(4) -1.0421(10) 1.2471(17) 0.0861(17) Uani 0.5 1 d D . P I 1
H5FA H 0.4765 -1.0157 1.2099 0.129 Uiso 0.5 1 calc GR . P I 1
H5FB H 0.4568 -1.0820 1.2457 0.129 Uiso 0.5 1 calc GR . P I 1
H5FC H 0.4753 -1.0399 1.2793 0.129 Uiso 0.5 1 calc GR . P I 1
C1O C 0.3140(5) -0.7987(5) 1.0785(7) 0.0488(8) Uani 0.55 1 d D . P F 1
C1P C 0.2919(6) -0.7506(4) 1.0909(6) 0.0488(8) Uani 0.55 1 d D . P F 1
H1P H 0.2573 -0.7386 1.0782 0.059 Uiso 0.55 1 calc R . P F 1
C1Q C 0.1729(6) -0.9253(6) 1.4232(6) 0.0818(19) Uani 0.5 1 d D . P J 1
C1R C 0.0895(3) -0.7113(3) 1.2413(4) 0.092(2) Uani 1 1 d D . . . .
C1S C 0.0589(11) -0.7483(10) 1.3002(7) 0.129(10) Uiso 0.5 1 d D . P L 1
H1SA H 0.0784 -0.7842 1.3139 0.193 Uiso 0.5 1 calc GR . P L 1
H1SB H 0.0204 -0.7578 1.2967 0.193 Uiso 0.5 1 calc GR . P L 1
H1SC H 0.0578 -0.7270 1.3283 0.193 Uiso 0.5 1 calc GR . P L 1
C1T C 0.0627(6) -0.6591(6) 1.2525(12) 0.092(2) Uani 0.5 1 d D . P L 2
H1TA H 0.0625 -0.6615 1.2934 0.138 Uiso 0.5 1 calc GR . P L 2
H1TB H 0.0240 -0.6580 1.2449 0.138 Uiso 0.5 1 calc GR . P L 2
H1TC H 0.0840 -0.6237 1.2264 0.138 Uiso 0.5 1 calc GR . P L 2
C1U C 0.0820(13) -0.7504(12) 1.2062(12) 0.157(11) Uiso 0.5 1 d D . P L 1
H1UA H 0.0944 -0.7295 1.1644 0.235 Uiso 0.5 1 calc GR . P L 1
H1UB H 0.0422 -0.7629 1.2127 0.235 Uiso 0.5 1 calc GR . P L 1
H1UC H 0.1044 -0.7845 1.2184 0.235 Uiso 0.5 1 calc GR . P L 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O002 C2 1.361(6) . ?
O002 C01J 1.467(6) . ?
O003 C1 1.386(6) . ?
O003 C018 1.460(6) . ?
O004 C0 1.349(9) . ?
O004 C029 1.412(7) . ?
O004 C1H 1.403(15) . ?
O005 C62 1.391(6) . ?
O005 C024 1.441(7) . ?
O006 C027 1.444(7) . ?
O006 C02F 1.396(4) . ?
O007 C3 1.380(6) . ?
O008 C19 1.394(6) . ?
O008 C025 1.436(6) . ?
O009 C4 1.362(6) . ?
O00A C57 1.361(6) . ?
O00B C58 1.388(6) . ?
O00B C02H 1.464(6) . ?
O00C C02L 1.382(6) . ?
O00C C50 1.464(7) . ?
O00D C01P 1.361(6) . ?
O00E C59 1.373(6) . ?
O00F C01V 1.363(6) . ?
O00H C22B 1.379(7) . ?
O00H C22A 1.384(6) . ?
O00I C02Q 1.378(7) . ?
C57 C61 1.407(8) . ?
C57 C01B 1.409(8) . ?
C58 C60 1.374(7) . ?
C58 C63 1.388(8) . ?
C1 C01C 1.393(7) . ?
C1 C01N 1.388(7) . ?
C59 C010 1.392(8) . ?
C59 C01O 1.384(8) . ?
C00X C01J 1.464(7) . ?
C00X C03L 1.393(8) . ?
C00X C046 1.376(8) . ?
C00X C4CA 1.386(8) . ?
C00X C7EA 1.383(8) . ?
C2 C01U 1.402(8) . ?
C2 C020 1.411(7) . ?
C3 C5 1.387(8) . ?
C3 C6 1.361(8) . ?
C010 C02E 1.512(8) . ?
C010 C70 1.371(8) . ?
C60 C01R 1.414(7) . ?
C60 C02E 1.531(8) . ?
C012 C1AA 1.3900 . ?
C012 C2AA 1.3900 . ?
C012 C025 1.498(6) . ?
C012 C03A 1.392(8) . ?
C012 C04V 1.391(8) . ?
C1AA C066 1.3900 . ?
C066 C058 1.3900 . ?
C058 C4BA 1.3900 . ?
C058 C077 1.532(9) . ?
C4BA C2AA 1.3900 . ?
C19 C21 1.391(8) . ?
C19 C02I 1.374(8) . ?
C61 C02J 1.506(8) . ?
C61 C02V 1.392(8) . ?
C62 C01H 1.397(8) . ?
C62 C01T 1.385(8) . ?
C017 C7DA 1.3900 . ?
C017 C55 1.3900 . ?
C017 C02H 1.492(6) . ?
C017 C045 1.385(7) . ?
C017 C9EA 1.386(7) . ?
C7DA C126 1.3900 . ?
C126 C127 1.3900 . ?
C127 C128 1.3900 . ?
C127 C07Q 1.555(11) . ?
C128 C55 1.3900 . ?
C018 C01I 1.490(7) . ?
C63 C01A 1.385(7) . ?
C63 C02J 1.528(7) . ?
C01A C64 1.419(8) . ?
C01B C66 1.386(8) . ?
C01B C68 1.502(8) . ?
C01C C02M 1.512(8) . ?
C01C C16B 1.406(7) . ?
C01C C16A 1.383(11) . ?
C4 C01Z 1.393(8) . ?
C4 C8 1.413(9) . ?
C5 C01G 1.409(7) . ?
C5 C02N 1.511(8) . ?
C01G C7 1.367(8) . ?
C01H C02P 1.398(8) . ?
C01H C67 1.506(8) . ?
C01I C4AA 1.3900 . ?
C01I C04U 1.3900 . ?
C01I C05A 1.388(8) . ?
C01I C0DA 1.389(8) . ?
C4AA C115 1.3900 . ?
C115 C114 1.3900 . ?
C114 C123 1.3900 . ?
C114 C089 1.539(12) . ?
C123 C04U 1.3900 . ?
C01K C9BA 1.3900 . ?
C01K C51 1.3900 . ?
C01K C50 1.518(7) . ?
C01K C52 1.382(8) . ?
C01K C3BA 1.384(8) . ?
C9BA C05U 1.3900 . ?
C05U C119 1.3900 . ?
C119 C124 1.3900 . ?
C119 C07U 1.548(11) . ?
C124 C51 1.3900 . ?
C20 C01V 1.379(8) . ?
C20 C02D 1.510(8) . ?
C20 C26B 1.398(9) . ?
C20 C26A 1.371(14) . ?
C6 C028 1.420(8) . ?
C6 C02U 1.503(8) . ?
C01N C02U 1.508(8) . ?
C01N C14B 1.395(7) . ?
C01N C14A 1.397(11) . ?
C01O C67 1.538(8) . ?
C01O C71 1.372(8) . ?
C01P C026 1.430(8) . ?
C01P C02T 1.372(9) . ?
C21 C02D 1.507(8) . ?
C21 C02R 1.419(8) . ?
C01R C64 1.379(8) . ?
C01S C3AA 1.3900 . ?
C01S C043 1.3900 . ?
C01S C029 1.465(7) . ?
C01S C04R 1.400(8) . ?
C01S C3CA 1.391(9) . ?
C3AA C06D 1.3900 . ?
C06D C83 1.3900 . ?
C83 C121 1.3900 . ?
C83 C07V 1.476(11) . ?
C121 C043 1.3900 . ?
C01T C02C 1.393(7) . ?
C01T C68 1.508(8) . ?
C01U C02N 1.482(8) . ?
C01U C12 1.397(8) . ?
C01V C30B 1.455(13) . ?
C01V C30A 1.410(16) . ?
C64 C03M 1.523(8) . ?
C7 C028 1.392(8) . ?
C7 C03U 1.542(8) . ?
C01Z C10 1.394(8) . ?
C01Z C11 1.508(9) . ?
C020 C11 1.534(9) . ?
C020 C13 1.372(8) . ?
C0 C34B 1.431(15) . ?
C0 C25A 1.459(15) . ?
C023 C54 1.3900 . ?
C023 C53 1.3900 . ?
C023 C027 1.498(6) . ?
C023 C9AA 1.372(8) . ?
C023 C8BA 1.373(8) . ?
C54 C074 1.3900 . ?
C074 C06H 1.3900 . ?
C06H C130 1.3900 . ?
C06H C07E 1.526(11) . ?
C130 C53 1.3900 . ?
C024 C56 1.477(7) . ?
C026 C03J 1.477(9) . ?
C026 C044 1.396(8) . ?
C8 C02M 1.497(9) . ?
C8 C15 1.392(8) . ?
C02C C65 1.365(8) . ?
C02F C43 1.3900 . ?
C02F C48 1.3900 . ?
C43 C16 1.3900 . ?
C43 C46 1.501(7) . ?
C43 C1P 1.390(7) . ?
C16 C1B 1.3900 . ?
C1B C1M 1.3900 . ?
C1B C107 1.552(18) . ?
C1M C48 1.3900 . ?
C48 C03J 1.545(7) . ?
C48 C14 1.381(7) . ?
C56 C132 1.3900 . ?
C56 C131 1.3900 . ?
C56 C05F 1.391(8) . ?
C56 C05R 1.402(8) . ?
C132 C073 1.3900 . ?
C073 C06K 1.3900 . ?
C06K C8AA 1.3900 . ?
C06K C07X 1.547(11) . ?
C8AA C131 1.3900 . ?
C02I C28B 1.597(17) . ?
C02I C31 1.406(8) . ?
C02I C28A 1.474(14) . ?
C02L C41 1.376(8) . ?
C02L C47 1.382(9) . ?
C02P C65 1.413(9) . ?
C02Q C42 1.376(10) . ?
C02Q C45 1.410(10) . ?
C02R C27 1.379(9) . ?
C65 C04M 1.543(8) . ?
C02T C44 1.538(9) . ?
C02T C047 1.377(8) . ?
C02V C69 1.397(9) . ?
C66 C69 1.364(9) . ?
C10 C17 1.390(10) . ?
C12 C18 1.383(10) . ?
C22B C9 1.3900 . ?
C22B C24B 1.3900 . ?
C9 C23B 1.3900 . ?
C9 C28B 1.519(14) . ?
C23B C29B 1.3900 . ?
C29B C33B 1.3900 . ?
C29B C1A 1.55(2) . ?
C33B C24B 1.3900 . ?
C24B C32B 1.484(12) . ?
C032 C05P 1.389(9) . ?
C41 C44 1.541(9) . ?
C41 C053 1.420(8) . ?
C13 C18 1.384(10) . ?
C25B C32B 1.484(13) . ?
C25B C103 1.438(14) . ?
C25B C1H 1.321(19) . ?
C03A C0AA 1.397(8) . ?
C03B C05N 1.428(9) . ?
C42 C46 1.513(10) . ?
C42 C057 1.421(9) . ?
C14B C1AB 1.403(8) . ?
C26B C36B 1.391(9) . ?
C15 C17 1.389(10) . ?
C27 C31 1.372(9) . ?
C27 C04O 1.555(9) . ?
C69 C05Q 1.525(9) . ?
C70 C72 1.402(9) . ?
C03L C122 1.392(8) . ?
C03M C05C 1.529(10) . ?
C03M C05Z 1.524(10) . ?
C03M C06C 1.554(11) . ?
C16B C1AB 1.404(8) . ?
C45 C49 1.503(10) . ?
C45 C051 1.380(9) . ?
C03U C07G 1.528(6) . ?
C03U C07S 1.526(6) . ?
C03U C07Z 1.527(6) . ?
C03U C7AA 1.528(7) . ?
C03U C7BA 1.526(7) . ?
C03U C5DA 1.526(7) . ?
C30B C35B 1.386(8) . ?
C30B C37B 1.557(16) . ?
C17 C059 1.527(9) . ?
C18 C1C 1.603(12) . ?
C18 C1L 1.49(3) . ?
C47 C49 1.490(10) . ?
C47 C05B 1.418(8) . ?
C044 C049 1.385(10) . ?
C045 C04Z 1.383(7) . ?
C046 C05T 1.377(8) . ?
C047 C049 1.391(10) . ?
C71 C72 1.375(10) . ?
C049 C1N 1.546(9) . ?
C52 C125 1.382(8) . ?
C1AB C06G 1.540(12) . ?
C34B C37B 1.535(14) . ?
C34B C39 1.360(15) . ?
C35B C36A 1.393(8) . ?
C36B C35A 1.391(9) . ?
C36B C3FA 1.541(10) . ?
C04K C04Z 1.391(8) . ?
C04K C05J 1.389(8) . ?
C04K C07J 1.489(14) . ?
C72 C06P 1.485(11) . ?
C04M C04Q 1.528(10) . ?
C04M C05O 1.524(12) . ?
C04M C062 1.487(12) . ?
C04O C08I 1.571(8) . ?
C04O C08S 1.581(8) . ?
C04O C08W 1.567(8) . ?
C04O C09A 1.554(8) . ?
C04O C87 1.575(8) . ?
C04O C1EA 1.561(8) . ?
C04P C053 1.351(11) . ?
C04P C05B 1.403(11) . ?
C04P C1F 1.578(17) . ?
C04P C1Q 1.595(16) . ?
C04R C0FA 1.393(9) . ?
C14 C1O 1.374(8) . ?
C04V C05W 1.395(8) . ?
C04W C079 1.348(11) . ?
C04X C0EA 1.553(16) . ?
C04X C1FA 1.515(15) . ?
C04X C36A 1.540(10) . ?
C04X C2FA 1.500(15) . ?
C04Y C051 1.384(12) . ?
C04Y C057 1.363(12) . ?
C04Y C1R 1.543(9) . ?
C050 C120 1.377(8) . ?
C050 C3BA 1.388(8) . ?
C059 C06Q 1.496(12) . ?
C059 C06W 1.565(12) . ?
C059 C070 1.539(12) . ?
C05A C069 1.379(8) . ?
C05F C0BA 1.402(8) . ?
C05H C05L 1.430(15) . ?
C05H C7EA 1.379(8) . ?
C1A C5AA 1.540(8) . ?
C1A C6BA 1.542(8) . ?
C1A C4FA 1.542(9) . ?
C05J C9EA 1.391(8) . ?
C05L C05T 1.403(16) . ?
C05L C06U 1.484(14) . ?
C05N N06L 1.118(9) . ?
C05P N06N 1.180(10) . ?
C05Q C08Z 1.560(8) . ?
C05Q C090 1.570(8) . ?
C05Q C099 1.567(9) . ?
C05Q C78 1.586(8) . ?
C05Q C97 1.570(8) . ?
C05Q C109 1.575(9) . ?
C05R C06T 1.400(8) . ?
C1C C06M 1.493(18) . ?
C1C C07A 1.541(17) . ?
C1C C07I 1.520(16) . ?
C05V C060 1.405(15) . ?
C05V C3CA 1.434(14) . ?
C05W C76 1.393(8) . ?
C060 C06Z 1.518(14) . ?
C060 C0FA 1.325(15) . ?
C061 C86 1.371(8) . ?
C061 C9AA 1.372(8) . ?
C38 C40 1.369(15) . ?
C38 C25A 1.400(14) . ?
C065 C069 1.379(9) . ?
C065 C06R 1.375(16) . ?
C065 C071 1.523(13) . ?
C067 C06G 1.552(14) . ?
C39 C40 1.468(15) . ?
C120 C082 1.472(15) . ?
C120 C125 1.383(8) . ?
C06F C3FA 1.523(17) . ?
C06G C075 1.479(16) . ?
C06G C07H 1.526(9) . ?
C06O C1N 1.527(9) . ?
C06P C07B 1.534(9) . ?
C06P C07P 1.530(9) . ?
C06P C08J 1.550(9) . ?
C06R C0DA 1.416(14) . ?
C06T C118 1.403(8) . ?
C06U C071 1.571(14) . ?
C06U C077 1.532(12) . ?
C40 C07T 1.528(17) . ?
C1F C08K 1.531(9) . ?
C1F C08N 1.532(9) . ?
C1F C095 1.530(9) . ?
C06Z C071 1.556(12) . ?
C06Z C077 1.556(14) . ?
C072 C07W 1.527(9) . ?
C076 C3FA 1.538(17) . ?
C078 C1K 1.543(8) . ?
C079 N08H 1.187(15) . ?
C07C C1N 1.540(9) . ?
C07E C07U 1.549(16) . ?
C07E C07X 1.535(15) . ?
C07J C082 1.512(13) . ?
C07J C087 1.573(16) . ?
C07N C3FA 1.551(17) . ?
C07Q C07U 1.570(15) . ?
C07Q C07X 1.603(16) . ?
C07T C093 1.540(12) . ?
C07T C096 1.537(11) . ?
C07T C82 1.538(12) . ?
C07V C089 1.570(14) . ?
C07V C08A 1.572(17) . ?
C07W C08D 1.528(9) . ?
C07W C08Y 1.524(10) . ?
C07W C1O 1.542(17) . ?
C07Y C1N 1.543(9) . ?
C081 C1K 1.542(8) . ?
C082 C08B 1.565(16) . ?
C1D C1R 1.489(10) . ?
C087 C08B 1.555(13) . ?
C087 C118 1.497(16) . ?
C088 C1K 1.542(8) . ?
C089 C08C 1.528(17) . ?
C08A C08C 1.579(14) . ?
C08A C76 1.490(15) . ?
C08B C86 1.527(15) . ?
C08C C102 1.522(16) . ?
C1E C1R 1.506(10) . ?
C08U C1Q 1.533(9) . ?
C08V C094 1.61(3) . ?
C08V C81 1.45(3) . ?
C08V C89 1.53(2) . ?
C08V C105 1.51(3) . ?
C76 C0AA 1.399(8) . ?
C86 C129 1.370(8) . ?
C88 C89 1.436(14) . ?
C88 C34A 1.331(18) . ?
C89 C103 1.353(19) . ?
C96 C1Q 1.535(9) . ?
C100 C1L 1.64(3) . ?
C102 C122 1.391(8) . ?
C102 C1BA 1.387(8) . ?
C107 C106 1.530(10) . ?
C107 C6DA 1.520(10) . ?
C107 C3EA 1.527(10) . ?
C108 C1Q 1.520(9) . ?
C118 C0BA 1.406(8) . ?
C129 C8BA 1.368(8) . ?
C6AA C1L 1.68(3) . ?
C1BA C4CA 1.392(8) . ?
C2BA C1N 1.530(9) . ?
C0CA C1L 1.43(3) . ?
C1G C1R 1.496(10) . ?
C4DA C8DA 1.527(19) . ?
C2EA C1N 1.531(9) . ?
C8DA C9DA 1.524(18) . ?
C8DA C8EA 1.533(18) . ?
C8DA C1J 1.536(10) . ?
C36A C26A 1.384(9) . ?
C35A C30A 1.396(9) . ?
C30A C37A 1.450(19) . ?
C37A C34A 1.541(17) . ?
C34A C1H 1.387(19) . ?
C25A C32A 1.482(14) . ?
C32A C24A 1.536(12) . ?
C22A C1I 1.3900 . ?
C22A C24A 1.3900 . ?
C1I C23A 1.3900 . ?
C1I C28A 1.533(12) . ?
C23A C29A 1.3900 . ?
C29A C33A 1.3900 . ?
C29A C1K 1.579(19) . ?
C33A C24A 1.3900 . ?
C16A C1J 1.388(11) . ?
C1J C14A 1.397(11) . ?
C1N C5FA 1.534(9) . ?
C1O C1P 1.384(8) . ?
C1R C1S 1.505(10) . ?
C1R C1T 1.504(10) . ?
C1R C1U 1.495(10) . ?

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
C2 O002 C01J 114.1(4) . . ?
C1 O003 C018 112.5(4) . . ?
C0 O004 C029 117.3(8) . . ?
C1H O004 C029 111.7(8) . . ?
C62 O005 C024 113.0(4) . . ?
C02F O006 C027 111.1(4) . . ?
C19 O008 C025 112.8(4) . . ?
C58 O00B C02H 112.1(4) . . ?
C02L O00C C50 113.1(4) . . ?
O00A C57 C61 118.5(5) . . ?
O00A C57 C01B 120.5(5) . . ?
C61 C57 C01B 121.0(5) . . ?
C60 C58 O00B 118.5(5) . . ?
C60 C58 C63 122.0(4) . . ?
C63 C58 O00B 119.4(5) . . ?
O003 C1 C01C 119.6(5) . . ?
O003 C1 C01N 118.8(5) . . ?
C01N C1 C01C 121.6(5) . . ?
O00E C59 C010 120.3(5) . . ?
O00E C59 C01O 118.6(5) . . ?
C01O C59 C010 121.0(5) . . ?
C03L C00X C01J 130.4(6) . . ?
C046 C00X C01J 124.0(6) . . ?
C046 C00X C7EA 121.9(7) . . ?
C4CA C00X C01J 116.9(6) . . ?
C4CA C00X C03L 112.3(9) . . ?
C7EA C00X C01J 114.0(5) . . ?
O002 C2 C01U 118.8(5) . . ?
O002 C2 C020 120.9(5) . . ?
C01U C2 C020 120.2(5) . . ?
O007 C3 C5 120.8(5) . . ?
C6 C3 O007 117.8(5) . . ?
C6 C3 C5 121.4(5) . . ?
C59 C010 C02E 122.5(5) . . ?
C70 C010 C59 118.2(5) . . ?
C70 C010 C02E 119.1(5) . . ?
C58 C60 C01R 118.0(5) . . ?
C58 C60 C02E 122.2(5) . . ?
C01R C60 C02E 119.5(5) . . ?
C1AA C012 C2AA 120.0 . . ?
C1AA C012 C025 126.8(4) . . ?
C2AA C012 C025 113.1(4) . . ?
C03A C012 C025 114.7(6) . . ?
C04V C012 C025 128.4(6) . . ?
C04V C012 C03A 116.5(8) . . ?
C012 C1AA C066 120.0 . . ?
C058 C066 C1AA 120.0 . . ?
C066 C058 C4BA 120.0 . . ?
C066 C058 C077 122.1(6) . . ?
C4BA C058 C077 117.7(5) . . ?
C058 C4BA C2AA 120.0 . . ?
C4BA C2AA C012 120.0 . . ?
C21 C19 O008 117.8(5) . . ?
C02I C19 O008 120.1(5) . . ?
C02I C19 C21 122.1(5) . . ?
C57 C61 C02J 121.4(5) . . ?
C02V C61 C57 117.6(5) . . ?
C02V C61 C02J 121.0(5) . . ?
O005 C62 C01H 118.3(5) . . ?
C01T C62 O005 119.4(5) . . ?
C01T C62 C01H 122.2(5) . . ?
C7DA C017 C55 120.0 . . ?
C7DA C017 C02H 114.1(4) . . ?
C55 C017 C02H 125.9(4) . . ?
C045 C017 C02H 127.0(6) . . ?
C045 C017 C9EA 118.8(7) . . ?
C9EA C017 C02H 114.2(6) . . ?
C126 C7DA C017 120.0 . . ?
C7DA C126 C127 120.0 . . ?
C126 C127 C07Q 116.2(6) . . ?
C128 C127 C126 120.0 . . ?
C128 C127 C07Q 123.7(6) . . ?
C127 C128 C55 120.0 . . ?
C128 C55 C017 120.0 . . ?
O003 C018 C01I 108.7(4) . . ?
C58 C63 C02J 122.3(5) . . ?
C01A C63 C58 118.8(5) . . ?
C01A C63 C02J 118.9(5) . . ?
C63 C01A C64 121.5(5) . . ?
C57 C01B C68 122.1(5) . . ?
C66 C01B C57 117.5(5) . . ?
C66 C01B C68 120.4(5) . . ?
C1 C01C C02M 120.8(5) . . ?
C1 C01C C16B 113.1(6) . . ?
C16B C01C C02M 126.1(6) . . ?
C16A C01C C1 127.4(9) . . ?
C16A C01C C02M 110.2(9) . . ?
O009 C4 C01Z 117.1(5) . . ?
O009 C4 C8 121.8(5) . . ?
C01Z C4 C8 121.1(5) . . ?
C3 C5 C01G 117.9(5) . . ?
C3 C5 C02N 122.9(5) . . ?
C01G C5 C02N 119.1(5) . . ?
C7 C01G C5 122.9(5) . . ?
C62 C01H C02P 117.5(5) . . ?
C62 C01H C67 121.3(5) . . ?
C02P C01H C67 121.0(5) . . ?
C4AA C01I C018 113.1(4) . . ?
C4AA C01I C04U 120.0 . . ?
C04U C01I C018 126.7(4) . . ?
C05A C01I C018 129.6(6) . . ?
C05A C01I C0DA 113.5(8) . . ?
C0DA C01I C018 115.3(6) . . ?
C115 C4AA C01I 120.0 . . ?
C4AA C115 C114 120.0 . . ?
C115 C114 C089 115.3(7) . . ?
C123 C114 C115 120.0 . . ?
C123 C114 C089 124.4(7) . . ?
C114 C123 C04U 120.0 . . ?
C123 C04U C01I 120.0 . . ?
C00X C01J O002 110.1(4) . . ?
C9BA C01K C51 120.0 . . ?
C9BA C01K C50 113.6(4) . . ?
C51 C01K C50 126.4(4) . . ?
C52 C01K C50 126.6(6) . . ?
C52 C01K C3BA 120.1(7) . . ?
C3BA C01K C50 113.1(6) . . ?
C01K C9BA C05U 120.0 . . ?
C9BA C05U C119 120.0 . . ?
C05U C119 C07U 118.0(6) . . ?
C124 C119 C05U 120.0 . . ?
C124 C119 C07U 121.7(6) . . ?
C119 C124 C51 120.0 . . ?
C124 C51 C01K 120.0 . . ?
C01V C20 C02D 121.3(5) . . ?
C01V C20 C26B 113.9(8) . . ?
C26B C20 C02D 124.7(8) . . ?
C26A C20 C01V 122.7(7) . . ?
C26A C20 C02D 115.9(7) . . ?
C3 C6 C028 119.2(5) . . ?
C3 C6 C02U 122.2(5) . . ?
C028 C6 C02U 118.6(5) . . ?
C1 C01N C02U 121.9(5) . . ?
C1 C01N C14B 124.0(7) . . ?
C1 C01N C14A 106.8(10) . . ?
C14B C01N C02U 114.0(7) . . ?
C14A C01N C02U 130.3(11) . . ?
C59 C01O C67 120.7(5) . . ?
C71 C01O C59 118.6(6) . . ?
C71 C01O C67 120.6(5) . . ?
O00D C01P C026 114.8(5) . . ?
O00D C01P C02T 124.8(5) . . ?
C02T C01P C026 120.3(5) . . ?
C19 C21 C02D 123.1(5) . . ?
C19 C21 C02R 118.0(5) . . ?
C02R C21 C02D 118.7(5) . . ?
C64 C01R C60 122.2(5) . . ?
C3AA C01S C043 120.0 . . ?
C3AA C01S C029 112.2(4) . . ?
C043 C01S C029 127.8(4) . . ?
C04R C01S C029 129.8(6) . . ?
C3CA C01S C029 115.4(6) . . ?
C3CA C01S C04R 114.6(7) . . ?
C01S C3AA C06D 120.0 . . ?
C3AA C06D C83 120.0 . . ?
C06D C83 C07V 120.2(7) . . ?
C121 C83 C06D 120.0 . . ?
C121 C83 C07V 119.7(7) . . ?
C83 C121 C043 120.0 . . ?
C121 C043 C01S 120.0 . . ?
C62 C01T C02C 117.4(5) . . ?
C62 C01T C68 120.9(5) . . ?
C02C C01T C68 121.5(5) . . ?
C2 C01U C02N 122.1(5) . . ?
C12 C01U C2 118.3(6) . . ?
C12 C01U C02N 119.3(6) . . ?
O00F C01V C20 122.2(5) . . ?
O00F C01V C30B 119.9(6) . . ?
O00F C01V C30A 113.1(6) . . ?
C20 C01V C30B 117.5(6) . . ?
C20 C01V C30A 123.7(7) . . ?
C01A C64 C03M 122.5(5) . . ?
C01R C64 C01A 117.3(5) . . ?
C01R C64 C03M 120.2(5) . . ?
C01G C7 C028 117.5(5) . . ?
C01G C7 C03U 121.8(5) . . ?
C028 C7 C03U 120.6(5) . . ?
C4 C01Z C10 118.5(6) . . ?
C4 C01Z C11 121.0(5) . . ?
C10 C01Z C11 120.5(6) . . ?
C2 C020 C11 119.5(5) . . ?
C13 C020 C2 118.6(6) . . ?
C13 C020 C11 121.7(5) . . ?
O004 C0 C34B 120.9(9) . . ?
O004 C0 C25A 122.9(9) . . ?
C34B C0 C25A 116.1(8) . . ?
C54 C023 C53 120.0 . . ?
C54 C023 C027 111.6(4) . . ?
C53 C023 C027 128.4(4) . . ?
C9AA C023 C027 116.2(6) . . ?
C9AA C023 C8BA 116.0(8) . . ?
C8BA C023 C027 127.5(6) . . ?
C074 C54 C023 120.0 . . ?
C06H C074 C54 120.0 . . ?
C074 C06H C07E 120.2(7) . . ?
C130 C06H C074 120.0 . . ?
C130 C06H C07E 119.6(7) . . ?
C53 C130 C06H 120.0 . . ?
C130 C53 C023 120.0 . . ?
O005 C024 C56 109.5(5) . . ?
O008 C025 C012 108.6(4) . . ?
C01P C026 C03J 121.7(5) . . ?
C044 C026 C01P 116.6(6) . . ?
C044 C026 C03J 121.6(6) . . ?
O006 C027 C023 108.7(4) . . ?
C7 C028 C6 121.1(5) . . ?
O004 C029 C01S 111.3(5) . . ?
C4 C8 C02M 122.3(5) . . ?
C15 C8 C4 117.3(6) . . ?
C15 C8 C02M 120.3(6) . . ?
C65 C02C C01T 123.7(5) . . ?
C21 C02D C20 111.7(4) . . ?
C010 C02E C60 111.1(4) . . ?
C43 C02F O006 119.1(3) . . ?
C43 C02F C48 120.0 . . ?
C48 C02F O006 120.3(3) . . ?
C02F C43 C46 120.4(4) . . ?
C16 C43 C02F 120.0 . . ?
C16 C43 C46 118.9(4) . . ?
C1P C43 C02F 114.4(6) . . ?
C1P C43 C46 125.0(6) . . ?
C43 C16 C1B 120.0 . . ?
C16 C1B C107 117.9(8) . . ?
C1M C1B C16 120.0 . . ?
C1M C1B C107 121.7(8) . . ?
C1B C1M C48 120.0 . . ?
C02F C48 C03J 120.8(3) . . ?
C1M C48 C02F 120.0 . . ?
C1M C48 C03J 118.3(3) . . ?
C14 C48 C02F 120.7(5) . . ?
C14 C48 C03J 118.1(6) . . ?
C132 C56 C024 113.7(5) . . ?
C132 C56 C131 120.0 . . ?
C131 C56 C024 126.3(5) . . ?
C05F C56 C024 127.5(7) . . ?
C05F C56 C05R 117.8(8) . . ?
C05R C56 C024 114.7(6) . . ?
C073 C132 C56 120.0 . . ?
C132 C073 C06K 120.0 . . ?
C073 C06K C07X 118.7(7) . . ?
C8AA C06K C073 120.0 . . ?
C8AA C06K C07X 121.3(7) . . ?
C06K C8AA C131 120.0 . . ?
C8AA C131 C56 120.0 . . ?
O00B C02H C017 108.8(4) . . ?
C19 C02I C28B 118.9(8) . . ?
C19 C02I C31 117.8(5) . . ?
C19 C02I C28A 123.9(7) . . ?
C31 C02I C28B 121.9(8) . . ?
C31 C02I C28A 118.3(7) . . ?
C61 C02J C63 109.9(4) . . ?
C41 C02L O00C 118.3(6) . . ?
C41 C02L C47 121.8(5) . . ?
C47 C02L O00C 119.9(5) . . ?
C8 C02M C01C 111.7(5) . . ?
C01U C02N C5 110.7(4) . . ?
C01H C02P C65 121.9(5) . . ?
O00I C02Q C45 115.8(6) . . ?
C42 C02Q O00I 122.9(6) . . ?
C42 C02Q C45 121.3(6) . . ?
C27 C02R C21 120.9(6) . . ?
C02C C65 C02P 117.1(5) . . ?
C02C C65 C04M 124.7(6) . . ?
C02P C65 C04M 118.2(6) . . ?
C01P C02T C44 120.6(5) . . ?
C01P C02T C047 120.5(6) . . ?
C047 C02T C44 118.8(6) . . ?
C6 C02U C01N 112.5(5) . . ?
C61 C02V C69 122.6(6) . . ?
O00C C50 C01K 106.7(4) . . ?
C69 C66 C01B 123.8(6) . . ?
C17 C10 C01Z 122.5(6) . . ?
C01Z C11 C020 110.0(5) . . ?
C18 C12 C01U 122.1(6) . . ?
O00H C22B C9 110.9(5) . . ?
O00H C22B C24B 129.0(5) . . ?
C9 C22B C24B 120.0 . . ?
C22B C9 C28B 119.5(8) . . ?
C23B C9 C22B 120.0 . . ?
C23B C9 C28B 120.3(8) . . ?
C9 C23B C29B 120.0 . . ?
C23B C29B C33B 120.0 . . ?
C23B C29B C1A 115.8(8) . . ?
C33B C29B C1A 123.8(8) . . ?
C24B C33B C29B 120.0 . . ?
C22B C24B C32B 123.1(7) . . ?
C33B C24B C22B 120.0 . . ?
C33B C24B C32B 116.9(7) . . ?
C02L C41 C44 121.7(5) . . ?
C02L C41 C053 119.0(6) . . ?
C053 C41 C44 119.0(6) . . ?
C01H C67 C01O 110.1(5) . . ?
C01B C68 C01T 111.8(4) . . ?
C020 C13 C18 122.7(6) . . ?
C103 C25B C32B 120.2(11) . . ?
C1H C25B C32B 125.1(12) . . ?
C1H C25B C103 114.6(11) . . ?
C012 C03A C0AA 122.0(10) . . ?
C02Q C42 C46 123.0(6) . . ?
C02Q C42 C057 117.4(7) . . ?
C057 C42 C46 119.6(7) . . ?
C01N C14B C1AB 116.1(10) . . ?
C36B C26B C20 127.8(13) . . ?
C17 C15 C8 123.5(6) . . ?
C02R C27 C04O 119.3(6) . . ?
C31 C27 C02R 118.9(5) . . ?
C31 C27 C04O 121.8(6) . . ?
C02V C69 C05Q 120.3(6) . . ?
C66 C69 C02V 117.4(6) . . ?
C66 C69 C05Q 122.2(6) . . ?
C026 C03J C48 110.2(5) . . ?
C010 C70 C72 122.4(6) . . ?
C122 C03L C00X 124.1(10) . . ?
C64 C03M C05C 109.4(5) . . ?
C64 C03M C05Z 109.3(6) . . ?
C64 C03M C06C 110.7(6) . . ?
C05C C03M C06C 107.7(7) . . ?
C05Z C03M C05C 112.5(7) . . ?
C05Z C03M C06C 107.2(7) . . ?
C9 C28B C02I 116.8(11) . . ?
C1AB C16B C01C 126.5(8) . . ?
C02T C44 C41 111.9(5) . . ?
C02Q C45 C49 119.7(5) . . ?
C051 C45 C02Q 117.3(7) . . ?
C051 C45 C49 122.9(7) . . ?
C43 C46 C42 111.9(5) . . ?
C07G C03U C7 106.9(5) . . ?
C07S C03U C7 109.5(6) . . ?
C07S C03U C07G 109.7(8) . . ?
C07S C03U C07Z 109.5(8) . . ?
C07Z C03U C7 114.1(6) . . ?
C07Z C03U C07G 107.2(8) . . ?
C7AA C03U C7 111.6(8) . . ?
C7BA C03U C7 112.4(11) . . ?
C7BA C03U C7AA 101.7(13) . . ?
C5DA C03U C7 111.4(9) . . ?
C5DA C03U C7AA 110.0(12) . . ?
C5DA C03U C7BA 109.4(14) . . ?
C01V C30B C37B 120.0(7) . . ?
C35B C30B C01V 118.1(10) . . ?
C35B C30B C37B 121.8(10) . . ?
C27 C31 C02I 122.2(6) . . ?
C10 C17 C059 121.5(7) . . ?
C15 C17 C10 117.0(5) . . ?
C15 C17 C059 121.4(6) . . ?
C12 C18 C13 118.0(5) . . ?
C12 C18 C1C 113.1(8) . . ?
C12 C18 C1L 136.8(11) . . ?
C13 C18 C1C 128.7(8) . . ?
C13 C18 C1L 105.2(11) . . ?
C02L C47 C49 123.7(5) . . ?
C02L C47 C05B 117.9(6) . . ?
C05B C47 C49 117.8(6) . . ?
C049 C044 C026 123.7(7) . . ?
C04Z C045 C017 120.7(9) . . ?
C00X C046 C05T 117.5(10) . . ?
C02T C047 C049 121.8(7) . . ?
C01O C71 C72 122.8(6) . . ?
C044 C049 C047 117.1(6) . . ?
C044 C049 C1N 120.0(7) . . ?
C047 C049 C1N 122.8(7) . . ?
C01K C52 C125 118.2(9) . . ?
C14B C1AB C16B 118.1(8) . . ?
C14B C1AB C06G 119.0(7) . . ?
C16B C1AB C06G 122.9(8) . . ?
C47 C49 C45 111.1(5) . . ?
C25B C32B C24B 114.8(11) . . ?
C0 C34B C37B 116.9(9) . . ?
C39 C34B C0 124.2(10) . . ?
C39 C34B C37B 118.7(10) . . ?
C30B C35B C36A 122.3(10) . . ?
C26B C36B C35A 113.2(12) . . ?
C26B C36B C3FA 117.6(12) . . ?
C35A C36B C3FA 129.1(13) . . ?
C04Z C04K C07J 123.7(8) . . ?
C05J C04K C04Z 117.8(9) . . ?
C05J C04K C07J 118.4(8) . . ?
C70 C72 C06P 121.1(7) . . ?
C71 C72 C70 116.8(6) . . ?
C71 C72 C06P 121.7(7) . . ?
C04Q C04M C65 109.5(5) . . ?
C05O C04M C65 109.2(6) . . ?
C05O C04M C04Q 110.3(7) . . ?
C062 C04M C65 111.6(7) . . ?
C062 C04M C04Q 110.6(7) . . ?
C062 C04M C05O 105.5(6) . . ?
C27 C04O C08I 108.9(8) . . ?
C27 C04O C08S 108.2(6) . . ?
C27 C04O C08W 108.3(6) . . ?
C27 C04O C87 111.0(8) . . ?
C27 C04O C1EA 110.6(6) . . ?
C08I C04O C87 104.7(9) . . ?
C08W C04O C08S 107.7(8) . . ?
C09A C04O C27 110.2(8) . . ?
C09A C04O C08I 110.0(10) . . ?
C09A C04O C87 111.8(12) . . ?
C1EA C04O C08S 104.8(9) . . ?
C1EA C04O C08W 116.8(9) . . ?
C053 C04P C05B 119.5(6) . . ?
C053 C04P C1F 116.9(8) . . ?
C053 C04P C1Q 126.7(8) . . ?
C05B C04P C1F 123.3(8) . . ?
C05B C04P C1Q 111.5(8) . . ?
C0FA C04R C01S 121.5(9) . . ?
C1O C14 C48 120.1(9) . . ?
C012 C04V C05W 121.0(10) . . ?
C1FA C04X C0EA 111.2(14) . . ?
C1FA C04X C36A 104.5(11) . . ?
C36A C04X C0EA 112.2(13) . . ?
C2FA C04X C0EA 107.3(13) . . ?
C2FA C04X C1FA 106.5(18) . . ?
C2FA C04X C36A 115.0(12) . . ?
C051 C04Y C1R 122.3(8) . . ?
C057 C04Y C051 116.4(7) . . ?
C057 C04Y C1R 121.4(9) . . ?
C045 C04Z C04K 121.2(10) . . ?
C120 C050 C3BA 123.8(10) . . ?
C45 C051 C04Y 124.1(8) . . ?
C04P C053 C41 120.9(7) . . ?
C04Y C057 C42 123.4(8) . . ?
C17 C059 C06W 108.0(7) . . ?
C17 C059 C070 109.9(7) . . ?
C06Q C059 C17 114.0(6) . . ?
C06Q C059 C06W 109.1(8) . . ?
C06Q C059 C070 107.1(8) . . ?
C070 C059 C06W 108.7(7) . . ?
C069 C05A C01I 123.8(9) . . ?
C04P C05B C47 120.7(7) . . ?
C34B C37B C30B 110.1(8) . . ?
C56 C05F C0BA 120.8(10) . . ?
C7EA C05H C05L 119.9(9) . . ?
C5AA C1A C29B 113.4(13) . . ?
C5AA C1A C6BA 113.0(12) . . ?
C5AA C1A C4FA 104.3(16) . . ?
C6BA C1A C29B 108.7(12) . . ?
C4FA C1A C29B 112.3(13) . . ?
C4FA C1A C6BA 104.9(17) . . ?
C04K C05J C9EA 121.3(10) . . ?
C05H C05L C06U 118.5(9) . . ?
C05T C05L C05H 116.3(9) . . ?
C05T C05L C06U 125.0(10) . . ?
N06L C05N C03B 176.2(11) . . ?
N06N C05P C032 175.5(12) . . ?
C69 C05Q C08Z 114.8(8) . . ?
C69 C05Q C090 108.0(7) . . ?
C69 C05Q C099 115.3(8) . . ?
C69 C05Q C78 107.0(7) . . ?
C69 C05Q C97 109.7(8) . . ?
C69 C05Q C109 106.5(8) . . ?
C08Z C05Q C090 107.4(9) . . ?
C08Z C05Q C97 109.1(9) . . ?
C090 C05Q C97 107.6(9) . . ?
C099 C05Q C78 108.9(12) . . ?
C099 C05Q C109 115.2(11) . . ?
C109 C05Q C78 102.8(9) . . ?
C06T C05R C56 121.7(11) . . ?
C06M C1C C18 111.5(9) . . ?
C06M C1C C07A 110.0(9) . . ?
C06M C1C C07I 109.8(11) . . ?
C07A C1C C18 107.7(10) . . ?
C07I C1C C18 110.5(8) . . ?
C07I C1C C07A 107.3(10) . . ?
C046 C05T C05L 123.7(10) . . ?
C060 C05V C3CA 120.3(10) . . ?
C76 C05W C04V 122.7(11) . . ?
C05V C060 C06Z 118.7(10) . . ?
C0FA C060 C05V 116.0(10) . . ?
C0FA C060 C06Z 124.9(10) . . ?
C86 C061 C9AA 119.3(12) . . ?
C40 C38 C25A 125.1(10) . . ?
C069 C065 C071 119.1(9) . . ?
C06R C065 C069 118.7(9) . . ?
C06R C065 C071 121.5(9) . . ?
C05A C069 C065 120.3(9) . . ?
C34B C39 C40 119.2(9) . . ?
C050 C120 C082 120.0(9) . . ?
C050 C120 C125 114.7(10) . . ?
C125 C120 C082 124.9(9) . . ?
C1AB C06G C067 110.0(8) . . ?
C075 C06G C1AB 106.0(9) . . ?
C075 C06G C067 107.2(9) . . ?
C075 C06G C07H 106.6(9) . . ?
C07H C06G C1AB 112.6(8) . . ?
C07H C06G C067 113.9(9) . . ?
C72 C06P C07B 108.7(8) . . ?
C72 C06P C07P 113.9(8) . . ?
C72 C06P C08J 112.8(8) . . ?
C07B C06P C08J 102.4(10) . . ?
C07P C06P C07B 104.6(9) . . ?
C07P C06P C08J 113.3(9) . . ?
C065 C06R C0DA 118.7(11) . . ?
C05R C06T C118 120.6(12) . . ?
C05L C06U C071 118.7(8) . . ?
C05L C06U C077 120.5(8) . . ?
C077 C06U C071 89.9(7) . . ?
C38 C40 C39 116.9(9) . . ?
C38 C40 C07T 123.1(10) . . ?
C39 C40 C07T 119.9(10) . . ?
C08K C1F C04P 113.5(11) . . ?
C08K C1F C08N 109.6(14) . . ?
C08N C1F C04P 111.1(10) . . ?
C095 C1F C04P 101.2(11) . . ?
C095 C1F C08K 108.2(13) . . ?
C095 C1F C08N 113.1(14) . . ?
C060 C06Z C071 118.6(8) . . ?
C060 C06Z C077 118.0(8) . . ?
C071 C06Z C077 89.6(7) . . ?
C065 C071 C06U 118.0(8) . . ?
C065 C071 C06Z 120.1(8) . . ?
C06Z C071 C06U 89.3(7) . . ?
C058 C077 C06Z 117.6(7) . . ?
C06U C077 C058 118.9(7) . . ?
C06U C077 C06Z 90.7(7) . . ?
N08H C079 C04W 173.6(17) . . ?
C06H C07E C07U 119.0(8) . . ?
C06H C07E C07X 119.8(9) . . ?
C07X C07E C07U 90.9(8) . . ?
C04K C07J C082 122.0(9) . . ?
C04K C07J C087 116.7(10) . . ?
C082 C07J C087 91.2(8) . . ?
C127 C07Q C07U 118.7(8) . . ?
C127 C07Q C07X 116.0(8) . . ?
C07U C07Q C07X 87.7(8) . . ?
C40 C07T C093 108.6(10) . . ?
C40 C07T C096 110.8(10) . . ?
C40 C07T C82 111.8(10) . . ?
C096 C07T C093 108.1(12) . . ?
C096 C07T C82 114.5(12) . . ?
C82 C07T C093 102.6(13) . . ?
C119 C07U C07E 117.2(8) . . ?
C119 C07U C07Q 116.5(8) . . ?
C07E C07U C07Q 91.1(8) . . ?
C83 C07V C089 120.4(9) . . ?
C83 C07V C08A 117.9(9) . . ?
C089 C07V C08A 90.3(8) . . ?
C072 C07W C08D 106.7(15) . . ?
C072 C07W C1O 114.1(11) . . ?
C08D C07W C1O 110.3(11) . . ?
C08Y C07W C072 103.8(14) . . ?
C08Y C07W C08D 113.4(14) . . ?
C08Y C07W C1O 108.5(11) . . ?
C06K C07X C07Q 117.4(8) . . ?
C07E C07X C06K 119.0(9) . . ?
C07E C07X C07Q 90.3(8) . . ?
C120 C082 C07J 122.5(9) . . ?
C120 C082 C08B 117.7(9) . . ?
C07J C082 C08B 90.3(8) . . ?
C08B C087 C07J 88.5(8) . . ?
C118 C087 C07J 116.9(10) . . ?
C118 C087 C08B 116.0(9) . . ?
C114 C089 C07V 115.4(9) . . ?
C08C C089 C114 120.6(9) . . ?
C08C C089 C07V 89.9(8) . . ?
C07V C08A C08C 87.9(8) . . ?
C76 C08A C07V 117.2(10) . . ?
C76 C08A C08C 120.1(9) . . ?
C087 C08B C082 89.9(8) . . ?
C86 C08B C082 119.5(9) . . ?
C86 C08B C087 117.4(9) . . ?
C089 C08C C08A 91.6(8) . . ?
C102 C08C C089 116.2(10) . . ?
C102 C08C C08A 117.5(9) . . ?
C81 C08V C094 109.1(17) . . ?
C81 C08V C89 115.2(15) . . ?
C81 C08V C105 106.9(17) . . ?
C89 C08V C094 108.6(14) . . ?
C105 C08V C094 105.9(16) . . ?
C105 C08V C89 110.6(16) . . ?
C05W C76 C08A 122.4(9) . . ?
C05W C76 C0AA 115.9(10) . . ?
C0AA C76 C08A 121.4(9) . . ?
C061 C86 C08B 121.2(9) . . ?
C129 C86 C061 116.0(11) . . ?
C129 C86 C08B 122.1(9) . . ?
C34A C88 C89 122.0(12) . . ?
C88 C89 C08V 117.7(13) . . ?
C103 C89 C08V 123.5(13) . . ?
C103 C89 C88 117.4(11) . . ?
C122 C102 C08C 125.2(9) . . ?
C1BA C102 C08C 118.6(9) . . ?
C1BA C102 C122 116.0(10) . . ?
C89 C103 C25B 121.7(11) . . ?
C106 C107 C1B 111.0(13) . . ?
C6DA C107 C1B 110.7(13) . . ?
C6DA C107 C106 109.3(17) . . ?
C6DA C107 C3EA 118.8(17) . . ?
C3EA C107 C1B 107.8(13) . . ?
C3EA C107 C106 99(2) . . ?
C06T C118 C087 117.0(9) . . ?
C06T C118 C0BA 117.3(11) . . ?
C0BA C118 C087 125.6(9) . . ?
C52 C125 C120 124.5(10) . . ?
C102 C122 C03L 121.3(11) . . ?
C8BA C129 C86 124.7(11) . . ?
C03A C0AA C76 121.5(11) . . ?
C061 C9AA C023 124.4(11) . . ?
C05F C0BA C118 121.6(11) . . ?
C102 C1BA C4CA 120.5(11) . . ?
C01K C3BA C050 118.7(9) . . ?
C129 C8BA C023 119.2(10) . . ?
C01S C3CA C05V 122.5(9) . . ?
C00X C4CA C1BA 125.1(11) . . ?
C01I C0DA C06R 123.6(10) . . ?
C4DA C8DA C8EA 109(2) . . ?
C4DA C8DA C1J 120(2) . . ?
C9DA C8DA C4DA 106(2) . . ?
C9DA C8DA C8EA 107(2) . . ?
C9DA C8DA C1J 106(2) . . ?
C8EA C8DA C1J 108.6(19) . . ?
C05H C7EA C00X 120.2(9) . . ?
C017 C9EA C05J 120.3(9) . . ?
C060 C0FA C04R 125.1(10) . . ?
C35B C36A C04X 117.6(11) . . ?
C26A C36A C35B 118.5(10) . . ?
C26A C36A C04X 123.4(11) . . ?
C36B C35A C30A 124.5(12) . . ?
C01V C30A C37A 122.6(9) . . ?
C35A C30A C01V 116.4(11) . . ?
C35A C30A C37A 120.7(13) . . ?
C30A C37A C34A 106.7(11) . . ?
C88 C34A C37A 119.5(12) . . ?
C88 C34A C1H 115.8(12) . . ?
C1H C34A C37A 124.7(12) . . ?
C25B C1H O004 115.6(11) . . ?
C25B C1H C34A 127.5(13) . . ?
C34A C1H O004 116.8(12) . . ?
C0 C25A C32A 118.8(9) . . ?
C38 C25A C0 118.2(9) . . ?
C38 C25A C32A 123.1(10) . . ?
C25A C32A C24A 109.8(9) . . ?
O00H C22A C1I 124.9(4) . . ?
O00H C22A C24A 115.0(4) . . ?
C1I C22A C24A 120.0 . . ?
C22A C1I C23A 120.0 . . ?
C22A C1I C28A 121.3(6) . . ?
C23A C1I C28A 118.7(6) . . ?
C29A C23A C1I 120.0 . . ?
C23A C29A C33A 120.0 . . ?
C23A C29A C1K 126.0(6) . . ?
C33A C29A C1K 114.0(6) . . ?
C24A C33A C29A 120.0 . . ?
C22A C24A C32A 121.3(6) . . ?
C33A C24A C32A 118.7(6) . . ?
C33A C24A C22A 120.0 . . ?
C20 C26A C36A 120.6(11) . . ?
C02I C28A C1I 108.3(9) . . ?
C01C C16A C1J 114.2(14) . . ?
C16A C1J C8DA 110.8(13) . . ?
C16A C1J C14A 113.9(16) . . ?
C14A C1J C8DA 135.2(16) . . ?
C1J C14A C01N 135.2(17) . . ?
C36B C3FA C07N 108.1(15) . . ?
C06F C3FA C36B 103.4(14) . . ?
C06F C3FA C076 119(2) . . ?
C06F C3FA C07N 110.3(17) . . ?
C076 C3FA C36B 111.1(13) . . ?
C076 C3FA C07N 104.8(16) . . ?
C078 C1K C29A 107.3(10) . . ?
C081 C1K C078 109.1(13) . . ?
C081 C1K C29A 112.3(11) . . ?
C088 C1K C078 109.9(13) . . ?
C088 C1K C081 110.9(10) . . ?
C088 C1K C29A 107.3(10) . . ?
C18 C1L C100 121.7(18) . . ?
C18 C1L C6AA 111.2(17) . . ?
C100 C1L C6AA 100.9(18) . . ?
C0CA C1L C18 109.4(19) . . ?
C0CA C1L C100 105(2) . . ?
C0CA C1L C6AA 108(2) . . ?
C06O C1N C049 114.9(8) . . ?
C06O C1N C07C 98.9(16) . . ?
C06O C1N C2BA 118.0(13) . . ?
C07C C1N C049 109.1(9) . . ?
C07Y C1N C049 110.7(8) . . ?
C2BA C1N C049 109.4(8) . . ?
C2BA C1N C07C 105.3(10) . . ?
C2EA C1N C049 113.7(8) . . ?
C2EA C1N C07Y 106.6(10) . . ?
C2EA C1N C5FA 116.8(15) . . ?
C5FA C1N C049 104.2(7) . . ?
C5FA C1N C07Y 104.4(15) . . ?
C14 C1O C07W 118.5(8) . . ?
C14 C1O C1P 116.1(9) . . ?
C1P C1O C07W 125.4(8) . . ?
C1O C1P C43 126.4(9) . . ?
C08U C1Q C04P 119.2(11) . . ?
C08U C1Q C96 107.3(13) . . ?
C96 C1Q C04P 112.4(10) . . ?
C108 C1Q C04P 101.2(10) . . ?
C108 C1Q C08U 103.8(14) . . ?
C108 C1Q C96 112.5(13) . . ?
C1D C1R C04Y 109.4(8) . . ?
C1D C1R C1E 102.7(12) . . ?
C1D C1R C1T 116.4(14) . . ?
C1E C1R C04Y 113.9(9) . . ?
C1G C1R C04Y 110.2(15) . . ?
C1G C1R C1S 113.2(18) . . ?
C1S C1R C04Y 110.3(13) . . ?
C1T C1R C04Y 108.2(8) . . ?
C1T C1R C1E 106.4(14) . . ?
C1U C1R C04Y 107.4(14) . . ?
C1U C1R C1G 115.8(19) . . ?
C1U C1R C1S 99.4(16) . . ?

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
O002 C2 C01U C02N -5.9(8) . . . . ?
O002 C2 C01U C12 -179.4(5) . . . . ?
O002 C2 C020 C11 4.3(8) . . . . ?
O002 C2 C020 C13 179.7(5) . . . . ?
O003 C1 C01C C02M -5.4(7) . . . . ?
O003 C1 C01C C16B 173.8(6) . . . . ?
O003 C1 C01C C16A -169.4(11) . . . . ?
O003 C1 C01N C02U 8.4(7) . . . . ?
O003 C1 C01N C14B -174.0(8) . . . . ?
O003 C1 C01N C14A 178.2(13) . . . . ?
O003 C018 C01I C4AA 73.8(6) . . . . ?
O003 C018 C01I C04U -111.8(6) . . . . ?
O003 C018 C01I C05A 61.0(10) . . . . ?
O003 C018 C01I C0DA -103.6(9) . . . . ?
O004 C0 C34B C37B 6.0(18) . . . . ?
O004 C0 C34B C39 -179.0(11) . . . . ?
O004 C0 C25A C38 177.0(11) . . . . ?
O004 C0 C25A C32A -3.6(19) . . . . ?
O005 C62 C01H C02P -177.6(5) . . . . ?
O005 C62 C01H C67 7.5(8) . . . . ?
O005 C62 C01T C02C 179.6(5) . . . . ?
O005 C62 C01T C68 -5.9(8) . . . . ?
O005 C024 C56 C132 95.6(6) . . . . ?
O005 C024 C56 C131 -84.1(7) . . . . ?
O005 C024 C56 C05F 77.0(10) . . . . ?
O005 C024 C56 C05R -102.0(9) . . . . ?
O006 C02F C43 C16 -171.3(6) . . . . ?
O006 C02F C43 C46 -1.2(6) . . . . ?
O006 C02F C43 C1P 174.4(9) . . . . ?
O006 C02F C48 C1M 171.2(6) . . . . ?
O006 C02F C48 C03J 2.5(6) . . . . ?
O006 C02F C48 C14 -170.7(10) . . . . ?
O007 C3 C5 C01G -179.2(4) . . . . ?
O007 C3 C5 C02N 3.6(8) . . . . ?
O007 C3 C6 C028 179.0(5) . . . . ?
O007 C3 C6 C02U -3.4(7) . . . . ?
O008 C19 C21 C02D -6.4(8) . . . . ?
O008 C19 C21 C02R 178.6(5) . . . . ?
O008 C19 C02I C28B 14.0(9) . . . . ?
O008 C19 C02I C31 -179.3(5) . . . . ?
O008 C19 C02I C28A -1.5(9) . . . . ?
O009 C4 C01Z C10 177.6(5) . . . . ?
O009 C4 C01Z C11 -2.4(8) . . . . ?
O009 C4 C8 C02M 0.0(8) . . . . ?
O009 C4 C8 C15 -177.6(5) . . . . ?
O00A C57 C61 C02J -1.6(7) . . . . ?
O00A C57 C61 C02V 179.2(4) . . . . ?
O00A C57 C01B C66 179.9(5) . . . . ?
O00A C57 C01B C68 1.8(7) . . . . ?
O00B C58 C60 C01R -179.9(5) . . . . ?
O00B C58 C60 C02E -6.2(7) . . . . ?
O00B C58 C63 C01A -179.9(5) . . . . ?
O00B C58 C63 C02J 2.5(7) . . . . ?
O00C C02L C41 C44 -7.7(9) . . . . ?
O00C C02L C41 C053 178.5(6) . . . . ?
O00C C02L C47 C49 10.1(10) . . . . ?
O00C C02L C47 C05B -178.9(6) . . . . ?
O00D C01P C026 C03J -4.9(7) . . . . ?
O00D C01P C026 C044 178.4(5) . . . . ?
O00D C01P C02T C44 2.9(8) . . . . ?
O00D C01P C02T C047 -179.0(5) . . . . ?
O00E C59 C010 C02E 4.1(7) . . . . ?
O00E C59 C010 C70 -179.8(5) . . . . ?
O00E C59 C01O C67 -3.1(7) . . . . ?
O00E C59 C01O C71 178.9(5) . . . . ?
O00F C01V C30B C35B -180.0(7) . . . . ?
O00F C01V C30B C37B 3.2(11) . . . . ?
O00F C01V C30A C35A 176.5(9) . . . . ?
O00F C01V C30A C37A -9.1(13) . . . . ?
O00H C22B C9 C23B 175.9(8) . . . . ?
O00H C22B C9 C28B -8.4(10) . . . . ?
O00H C22B C24B C33B -175.1(9) . . . . ?
O00H C22B C24B C32B 7.4(11) . . . . ?
O00H C22A C1I C23A -177.3(7) . . . . ?
O00H C22A C1I C28A -0.2(9) . . . . ?
O00H C22A C24A C32A 0.8(7) . . . . ?
O00H C22A C24A C33A 177.5(7) . . . . ?
O00I C02Q C42 C46 0.6(9) . . . . ?
O00I C02Q C42 C057 -179.4(5) . . . . ?
O00I C02Q C45 C49 -4.0(8) . . . . ?
O00I C02Q C45 C051 177.2(6) . . . . ?
C57 C61 C02J C63 -87.3(6) . . . . ?
C57 C61 C02V C69 1.9(8) . . . . ?
C57 C01B C66 C69 0.0(9) . . . . ?
C57 C01B C68 C01T 86.1(6) . . . . ?
C58 O00B C02H C017 -178.6(4) . . . . ?
C58 C60 C01R C64 1.7(8) . . . . ?
C58 C60 C02E C010 -95.6(6) . . . . ?
C58 C63 C01A C64 -2.2(8) . . . . ?
C58 C63 C02J C61 101.3(6) . . . . ?
C1 O003 C018 C01I -175.7(4) . . . . ?
C1 C01C C02M C8 -95.8(6) . . . . ?
C1 C01C C16B C1AB 4.4(12) . . . . ?
C1 C01C C16A C1J -12(2) . . . . ?
C1 C01N C02U C6 97.7(6) . . . . ?
C1 C01N C14B C1AB -2.6(15) . . . . ?
C1 C01N C14A C1J -5(4) . . . . ?
C59 C010 C02E C60 85.8(6) . . . . ?
C59 C010 C70 C72 2.9(10) . . . . ?
C59 C01O C67 C01H -90.9(6) . . . . ?
C59 C01O C71 C72 -1.0(10) . . . . ?
C00X C03L C122 C102 -4(2) . . . . ?
C00X C046 C05T C05L 2.4(16) . . . . ?
C2 O002 C01J C00X -178.0(4) . . . . ?
C2 C01U C02N C5 -96.1(6) . . . . ?
C2 C01U C12 C18 0.2(9) . . . . ?
C2 C020 C11 C01Z 103.2(6) . . . . ?
C2 C020 C13 C18 -1.0(9) . . . . ?
C3 C5 C01G C7 -0.1(8) . . . . ?
C3 C5 C02N C01U 84.2(6) . . . . ?
C3 C6 C028 C7 0.7(8) . . . . ?
C3 C6 C02U C01N -89.4(6) . . . . ?
C010 C59 C01O C67 179.7(5) . . . . ?
C010 C59 C01O C71 1.7(8) . . . . ?
C010 C70 C72 C71 -2.2(11) . . . . ?
C010 C70 C72 C06P 170.4(8) . . . . ?
C60 C58 C63 C01A 5.1(8) . . . . ?
C60 C58 C63 C02J -172.5(5) . . . . ?
C60 C01R C64 C01A 1.1(8) . . . . ?
C60 C01R C64 C03M -178.7(5) . . . . ?
C012 C1AA C066 C058 0.0 . . . . ?
C012 C03A C0AA C76 1(2) . . . . ?
C012 C04V C05W C76 6(2) . . . . ?
C1AA C012 C2AA C4BA 0.0 . . . . ?
C1AA C012 C025 O008 -102.1(6) . . . . ?
C1AA C066 C058 C4BA 0.0 . . . . ?
C1AA C066 C058 C077 -175.6(7) . . . . ?
C066 C058 C4BA C2AA 0.0 . . . . ?
C066 C058 C077 C06U -18.2(11) . . . . ?
C066 C058 C077 C06Z 89.5(8) . . . . ?
C058 C4BA C2AA C012 0.0 . . . . ?
C4BA C058 C077 C06U 166.2(7) . . . . ?
C4BA C058 C077 C06Z -86.1(8) . . . . ?
C2AA C012 C1AA C066 0.0 . . . . ?
C2AA C012 C025 O008 81.4(6) . . . . ?
C19 O008 C025 C012 -179.7(4) . . . . ?
C19 C21 C02D C20 -96.2(6) . . . . ?
C19 C21 C02R C27 1.2(8) . . . . ?
C19 C02I C28B C9 97.0(12) . . . . ?
C19 C02I C31 C27 0.1(10) . . . . ?
C19 C02I C28A C1I 101.6(9) . . . . ?
C61 C57 C01B C66 -0.2(7) . . . . ?
C61 C57 C01B C68 -178.3(5) . . . . ?
C61 C02V C69 C66 -2.1(9) . . . . ?
C61 C02V C69 C05Q -178.9(6) . . . . ?
C62 O005 C024 C56 -177.8(5) . . . . ?
C62 C01H C02P C65 -2.7(9) . . . . ?
C62 C01H C67 C01O 98.8(6) . . . . ?
C62 C01T C02C C65 -1.6(8) . . . . ?
C62 C01T C68 C01B -96.9(6) . . . . ?
C017 C7DA C126 C127 0.0 . . . . ?
C017 C045 C04Z C04K 0(2) . . . . ?
C7DA C017 C55 C128 0.0 . . . . ?
C7DA C017 C02H O00B -91.6(6) . . . . ?
C7DA C126 C127 C128 0.0 . . . . ?
C7DA C126 C127 C07Q -175.7(9) . . . . ?
C126 C127 C128 C55 0.0 . . . . ?
C126 C127 C07Q C07U -163.4(8) . . . . ?
C126 C127 C07Q C07X 94.2(9) . . . . ?
C127 C128 C55 C017 0.0 . . . . ?
C127 C07Q C07U C119 119.8(10) . . . . ?
C127 C07Q C07U C07E -118.8(10) . . . . ?
C127 C07Q C07X C06K -2.1(13) . . . . ?
C127 C07Q C07X C07E 121.3(8) . . . . ?
C128 C127 C07Q C07U 21.2(13) . . . . ?
C128 C127 C07Q C07X -81.3(10) . . . . ?
C55 C017 C7DA C126 0.0 . . . . ?
C55 C017 C02H O00B 90.2(7) . . . . ?
C018 O003 C1 C01C -91.3(6) . . . . ?
C018 O003 C1 C01N 91.4(5) . . . . ?
C018 C01I C4AA C115 174.8(5) . . . . ?
C018 C01I C04U C123 -174.0(6) . . . . ?
C018 C01I C05A C069 -176.9(9) . . . . ?
C018 C01I C0DA C06R 178.1(9) . . . . ?
C63 C58 C60 C01R -4.9(8) . . . . ?
C63 C58 C60 C02E 168.8(5) . . . . ?
C63 C01A C64 C01R -0.8(8) . . . . ?
C63 C01A C64 C03M 178.9(5) . . . . ?
C01A C63 C02J C61 -76.3(6) . . . . ?
C01A C64 C03M C05C -112.8(7) . . . . ?
C01A C64 C03M C05Z 123.5(7) . . . . ?
C01A C64 C03M C06C 5.7(9) . . . . ?
C01B C57 C61 C02J 178.5(5) . . . . ?
C01B C57 C61 C02V -0.7(7) . . . . ?
C01B C66 C69 C02V 1.1(10) . . . . ?
C01B C66 C69 C05Q 177.9(6) . . . . ?
C01C C1 C01N C02U -169.0(5) . . . . ?
C01C C1 C01N C14B 8.7(11) . . . . ?
C01C C1 C01N C14A 0.9(15) . . . . ?
C01C C16B C1AB C14B 1.0(15) . . . . ?
C01C C16B C1AB C06G 178.8(9) . . . . ?
C01C C16A C1J C8DA -170.1(16) . . . . ?
C01C C16A C1J C14A 7(3) . . . . ?
C4 C01Z C10 C17 2.6(9) . . . . ?
C4 C01Z C11 C020 -87.9(7) . . . . ?
C4 C8 C02M C01C 85.2(7) . . . . ?
C4 C8 C15 C17 -2.7(9) . . . . ?
C5 C3 C6 C028 0.8(8) . . . . ?
C5 C3 C6 C02U 178.4(5) . . . . ?
C5 C01G C7 C028 1.5(8) . . . . ?
C5 C01G C7 C03U 178.6(5) . . . . ?
C01G C5 C02N C01U -92.9(6) . . . . ?
C01G C7 C028 C6 -1.8(8) . . . . ?
C01G C7 C03U C07G -72.9(9) . . . . ?
C01G C7 C03U C07S 45.8(9) . . . . ?
C01G C7 C03U C07Z 168.8(7) . . . . ?
C01G C7 C03U C7AA 11.8(11) . . . . ?
C01G C7 C03U C7BA 125.4(13) . . . . ?
C01G C7 C03U C5DA -111.5(11) . . . . ?
C01H C62 C01T C02C -2.2(8) . . . . ?
C01H C62 C01T C68 172.3(5) . . . . ?
C01H C02P C65 C02C -0.8(9) . . . . ?
C01H C02P C65 C04M 177.0(6) . . . . ?
C01I C4AA C115 C114 0.0 . . . . ?
C01I C05A C069 C065 3.9(18) . . . . ?
C4AA C01I C04U C123 0.0 . . . . ?
C4AA C115 C114 C123 0.0 . . . . ?
C4AA C115 C114 C089 174.1(9) . . . . ?
C115 C114 C123 C04U 0.0 . . . . ?
C115 C114 C089 C07V 172.8(8) . . . . ?
C115 C114 C089 C08C -81.1(11) . . . . ?
C114 C123 C04U C01I 0.0 . . . . ?
C114 C089 C08C C08A -115.5(10) . . . . ?
C114 C089 C08C C102 6.4(14) . . . . ?
C123 C114 C089 C07V -13.5(13) . . . . ?
C123 C114 C089 C08C 92.7(11) . . . . ?
C04U C01I C4AA C115 0.0 . . . . ?
C01J O002 C2 C01U -92.4(6) . . . . ?
C01J O002 C2 C020 91.1(6) . . . . ?
C01J C00X C03L C122 -174.3(10) . . . . ?
C01J C00X C046 C05T -176.5(8) . . . . ?
C01J C00X C4CA C1BA -178.1(11) . . . . ?
C01J C00X C7EA C05H 171.6(10) . . . . ?
C01K C9BA C05U C119 0.0 . . . . ?
C01K C52 C125 C120 1(2) . . . . ?
C9BA C01K C51 C124 0.0 . . . . ?
C9BA C01K C50 O00C -92.4(6) . . . . ?
C9BA C05U C119 C124 0.0 . . . . ?
C9BA C05U C119 C07U -174.8(8) . . . . ?
C05U C119 C124 C51 0.0 . . . . ?
C05U C119 C07U C07E 97.8(9) . . . . ?
C05U C119 C07U C07Q -155.9(8) . . . . ?
C119 C124 C51 C01K 0.0 . . . . ?
C124 C119 C07U C07E -76.9(10) . . . . ?
C124 C119 C07U C07Q 29.4(12) . . . . ?
C51 C01K C9BA C05U 0.0 . . . . ?
C51 C01K C50 O00C 89.1(7) . . . . ?
C20 C01V C30B C35B -6.7(11) . . . . ?
C20 C01V C30B C37B 176.4(7) . . . . ?
C20 C01V C30A C35A 7.8(14) . . . . ?
C20 C01V C30A C37A -177.9(9) . . . . ?
C20 C26B C36B C35A 4(2) . . . . ?
C20 C26B C36B C3FA -172.6(14) . . . . ?
C6 C3 C5 C01G -1.1(8) . . . . ?
C6 C3 C5 C02N -178.2(5) . . . . ?
C01N C1 C01C C02M 171.9(5) . . . . ?
C01N C1 C01C C16B -8.9(8) . . . . ?
C01N C1 C01C C16A 7.9(13) . . . . ?
C01N C14B C1AB C16B -2.0(16) . . . . ?
C01N C14B C1AB C06G -180.0(10) . . . . ?
C01O C59 C010 C02E -178.7(5) . . . . ?
C01O C59 C010 C70 -2.6(8) . . . . ?
C01O C71 C72 C70 1.3(11) . . . . ?
C01O C71 C72 C06P -171.3(8) . . . . ?
C01P C026 C03J C48 -89.4(6) . . . . ?
C01P C026 C044 C049 1.0(9) . . . . ?
C01P C02T C44 C41 81.7(7) . . . . ?
C01P C02T C047 C049 0.9(10) . . . . ?
C21 C19 C02I C28B -164.0(7) . . . . ?
C21 C19 C02I C31 2.7(9) . . . . ?
C21 C19 C02I C28A -179.5(7) . . . . ?
C21 C02R C27 C31 1.5(9) . . . . ?
C21 C02R C27 C04O -177.2(6) . . . . ?
C01R C60 C02E C010 78.0(6) . . . . ?
C01R C64 C03M C05C 66.9(8) . . . . ?
C01R C64 C03M C05Z -56.7(9) . . . . ?
C01R C64 C03M C06C -174.6(7) . . . . ?
C01S C3AA C06D C83 0.0 . . . . ?
C01S C04R C0FA C060 -1.0(19) . . . . ?
C3AA C01S C043 C121 0.0 . . . . ?
C3AA C01S C029 O004 83.8(6) . . . . ?
C3AA C06D C83 C121 0.0 . . . . ?
C3AA C06D C83 C07V 177.5(10) . . . . ?
C06D C83 C121 C043 0.0 . . . . ?
C06D C83 C07V C089 162.2(8) . . . . ?
C06D C83 C07V C08A -89.3(11) . . . . ?
C83 C121 C043 C01S 0.0 . . . . ?
C83 C07V C089 C114 -117.1(11) . . . . ?
C83 C07V C089 C08C 118.7(11) . . . . ?
C83 C07V C08A C08C -120.9(10) . . . . ?
C83 C07V C08A C76 2.1(14) . . . . ?
C121 C83 C07V C089 -20.3(14) . . . . ?
C121 C83 C07V C08A 88.2(10) . . . . ?
C043 C01S C3AA C06D 0.0 . . . . ?
C043 C01S C029 O004 -96.3(7) . . . . ?
C01T C62 C01H C02P 4.2(8) . . . . ?
C01T C62 C01H C67 -170.7(5) . . . . ?
C01T C02C C65 C02P 3.0(9) . . . . ?
C01T C02C C65 C04M -174.7(6) . . . . ?
C01U C2 C020 C11 -172.1(5) . . . . ?
C01U C2 C020 C13 3.3(8) . . . . ?
C01U C12 C18 C13 2.1(10) . . . . ?
C01U C12 C18 C1C 177.1(7) . . . . ?
C01U C12 C18 C1L -177.4(15) . . . . ?
C01V C20 C02D C21 84.8(6) . . . . ?
C01V C20 C26B C36B -0.4(19) . . . . ?
C01V C20 C26A C36A -1.6(16) . . . . ?
C01V C30B C35B C36A 5.8(14) . . . . ?
C01V C30B C37B C34B -91.2(10) . . . . ?
C01V C30A C37A C34A -84.9(13) . . . . ?
C01Z C4 C8 C02M -179.6(5) . . . . ?
C01Z C4 C8 C15 2.8(8) . . . . ?
C01Z C10 C17 C15 -2.4(10) . . . . ?
C01Z C10 C17 C059 -178.0(6) . . . . ?
C020 C2 C01U C02N 170.5(5) . . . . ?
C020 C2 C01U C12 -3.0(8) . . . . ?
C020 C13 C18 C12 -1.7(10) . . . . ?
C020 C13 C18 C1C -175.8(8) . . . . ?
C020 C13 C18 C1L 177.9(11) . . . . ?
C0 O004 C029 C01S 177.7(7) . . . . ?
C0 C34B C37B C30B 100.7(12) . . . . ?
C0 C34B C39 C40 -1.4(18) . . . . ?
C0 C25A C32A C24A -103.9(12) . . . . ?
C023 C54 C074 C06H 0.0 . . . . ?
C54 C023 C53 C130 0.0 . . . . ?
C54 C023 C027 O006 94.2(6) . . . . ?
C54 C074 C06H C130 0.0 . . . . ?
C54 C074 C06H C07E 175.6(9) . . . . ?
C074 C06H C130 C53 0.0 . . . . ?
C074 C06H C07E C07U -89.6(10) . . . . ?
C074 C06H C07E C07X 160.6(8) . . . . ?
C06H C130 C53 C023 0.0 . . . . ?
C06H C07E C07U C119 -4.3(13) . . . . ?
C06H C07E C07U C07Q -125.1(9) . . . . ?
C06H C07E C07X C06K -113.6(11) . . . . ?
C06H C07E C07X C07Q 124.4(10) . . . . ?
C130 C06H C07E C07U 86.0(10) . . . . ?
C130 C06H C07E C07X -23.8(13) . . . . ?
C53 C023 C54 C074 0.0 . . . . ?
C53 C023 C027 O006 -87.0(7) . . . . ?
C024 O005 C62 C01H 90.5(6) . . . . ?
C024 O005 C62 C01T -91.2(6) . . . . ?
C024 C56 C132 C073 -179.7(5) . . . . ?
C024 C56 C131 C8AA 179.7(6) . . . . ?
C024 C56 C05F C0BA 179.1(10) . . . . ?
C024 C56 C05R C06T 176.5(11) . . . . ?
C025 O008 C19 C21 -89.8(6) . . . . ?
C025 O008 C19 C02I 92.1(6) . . . . ?
C025 C012 C1AA C066 -176.3(5) . . . . ?
C025 C012 C2AA C4BA 176.8(5) . . . . ?
C025 C012 C03A C0AA 177.9(10) . . . . ?
C025 C012 C04V C05W 179.8(9) . . . . ?
C026 C01P C02T C44 -179.6(5) . . . . ?
C026 C01P C02T C047 -1.5(8) . . . . ?
C026 C044 C049 C047 -1.7(10) . . . . ?
C026 C044 C049 C1N -178.4(6) . . . . ?
C027 O006 C02F C43 -97.5(5) . . . . ?
C027 O006 C02F C48 91.2(5) . . . . ?
C027 C023 C54 C074 178.9(5) . . . . ?
C027 C023 C53 C130 -178.7(6) . . . . ?
C027 C023 C9AA C061 179.0(11) . . . . ?
C027 C023 C8BA C129 -178.9(9) . . . . ?
C028 C6 C02U C01N 88.2(6) . . . . ?
C028 C7 C03U C07G 104.1(8) . . . . ?
C028 C7 C03U C07S -137.2(7) . . . . ?
C028 C7 C03U C07Z -14.2(9) . . . . ?
C028 C7 C03U C7AA -171.2(9) . . . . ?
C028 C7 C03U C7BA -57.6(13) . . . . ?
C028 C7 C03U C5DA 65.5(11) . . . . ?
C029 O004 C0 C34B 91.6(14) . . . . ?
C029 O004 C0 C25A -91.9(13) . . . . ?
C029 O004 C1H C25B -95.8(15) . . . . ?
C029 O004 C1H C34A 88.1(15) . . . . ?
C029 C01S C3AA C06D 179.9(5) . . . . ?
C029 C01S C043 C121 -179.9(6) . . . . ?
C029 C01S C04R C0FA -176.6(8) . . . . ?
C029 C01S C3CA C05V 177.8(9) . . . . ?
C8 C4 C01Z C10 -2.7(8) . . . . ?
C8 C4 C01Z C11 177.3(5) . . . . ?
C8 C15 C17 C10 2.5(10) . . . . ?
C8 C15 C17 C059 178.1(7) . . . . ?
C02C C01T C68 C01B 77.4(7) . . . . ?
C02C C65 C04M C04Q -124.5(8) . . . . ?
C02C C65 C04M C05O 114.6(8) . . . . ?
C02C C65 C04M C062 -1.6(10) . . . . ?
C02D C20 C01V O00F 2.4(8) . . . . ?
C02D C20 C01V C30B -170.6(6) . . . . ?
C02D C20 C01V C30A 170.2(7) . . . . ?
C02D C20 C26B C36B -176.2(12) . . . . ?
C02D C20 C26A C36A 174.1(9) . . . . ?
C02D C21 C02R C27 -174.0(5) . . . . ?
C02E C010 C70 C72 179.2(6) . . . . ?
C02E C60 C01R C64 -172.1(5) . . . . ?
C02F O006 C027 C023 -175.6(4) . . . . ?
C02F C43 C16 C1B 0.0 . . . . ?
C02F C43 C46 C42 -96.7(6) . . . . ?
C02F C43 C1P C1O 5.6(19) . . . . ?
C02F C48 C03J C026 104.5(5) . . . . ?
C02F C48 C14 C1O -12.0(19) . . . . ?
C43 C02F C48 C1M 0.0 . . . . ?
C43 C02F C48 C03J -168.8(5) . . . . ?
C43 C02F C48 C14 18.1(10) . . . . ?
C43 C16 C1B C1M 0.0 . . . . ?
C43 C16 C1B C107 -173.6(11) . . . . ?
C16 C43 C46 C42 73.6(7) . . . . ?
C16 C1B C1M C48 0.0 . . . . ?
C16 C1B C107 C106 -56.2(14) . . . . ?
C16 C1B C107 C6DA 65.4(19) . . . . ?
C16 C1B C107 C3EA -163.1(16) . . . . ?
C1B C1M C48 C02F 0.0 . . . . ?
C1B C1M C48 C03J 169.1(5) . . . . ?
C1M C1B C107 C106 130.3(12) . . . . ?
C1M C1B C107 C6DA -108.1(17) . . . . ?
C1M C1B C107 C3EA 23(2) . . . . ?
C1M C48 C03J C026 -64.4(6) . . . . ?
C48 C02F C43 C16 0.0 . . . . ?
C48 C02F C43 C46 170.2(6) . . . . ?
C48 C02F C43 C1P -14.3(9) . . . . ?
C48 C14 C1O C07W -178.2(12) . . . . ?
C48 C14 C1O C1P 3(2) . . . . ?
C56 C132 C073 C06K 0.0 . . . . ?
C56 C05F C0BA C118 5(2) . . . . ?
C56 C05R C06T C118 4(2) . . . . ?
C132 C56 C131 C8AA 0.0 . . . . ?
C132 C073 C06K C8AA 0.0 . . . . ?
C132 C073 C06K C07X 177.8(9) . . . . ?
C073 C06K C8AA C131 0.0 . . . . ?
C073 C06K C07X C07E 154.3(8) . . . . ?
C073 C06K C07X C07Q -98.5(9) . . . . ?
C06K C8AA C131 C56 0.0 . . . . ?
C8AA C06K C07X C07E -27.9(13) . . . . ?
C8AA C06K C07X C07Q 79.3(10) . . . . ?
C131 C56 C132 C073 0.0 . . . . ?
C02H O00B C58 C60 -91.5(6) . . . . ?
C02H O00B C58 C63 93.4(6) . . . . ?
C02H C017 C7DA C126 -178.4(5) . . . . ?
C02H C017 C55 C128 178.2(5) . . . . ?
C02H C017 C045 C04Z -177.9(9) . . . . ?
C02H C017 C9EA C05J 177.0(10) . . . . ?
C02I C19 C21 C02D 171.7(5) . . . . ?
C02I C19 C21 C02R -3.4(8) . . . . ?
C02J C61 C02V C69 -177.3(5) . . . . ?
C02J C63 C01A C64 175.5(5) . . . . ?
C02L O00C C50 C01K -174.3(5) . . . . ?
C02L C41 C44 C02T -93.5(7) . . . . ?
C02L C41 C053 C04P -1.5(11) . . . . ?
C02L C47 C49 C45 101.4(8) . . . . ?
C02L C47 C05B C04P 2.2(12) . . . . ?
C02M C01C C16B C1AB -176.4(8) . . . . ?
C02M C01C C16A C1J -177.5(14) . . . . ?
C02M C8 C15 C17 179.6(6) . . . . ?
C02N C5 C01G C7 177.2(5) . . . . ?
C02N C01U C12 C18 -173.5(6) . . . . ?
C02P C01H C67 C01O -75.9(7) . . . . ?
C02P C65 C04M C04Q 57.8(9) . . . . ?
C02P C65 C04M C05O -63.1(8) . . . . ?
C02P C65 C04M C062 -179.3(6) . . . . ?
C02Q C42 C46 C43 84.0(7) . . . . ?
C02Q C42 C057 C04Y 1.8(10) . . . . ?
C02Q C45 C49 C47 -87.8(7) . . . . ?
C02Q C45 C051 C04Y 3.0(11) . . . . ?
C02R C21 C02D C20 78.8(6) . . . . ?
C02R C27 C31 C02I -2.2(10) . . . . ?
C02R C27 C04O C08I 113.1(10) . . . . ?
C02R C27 C04O C08S -172.4(8) . . . . ?
C02R C27 C04O C08W -55.8(9) . . . . ?
C02R C27 C04O C09A -126.1(11) . . . . ?
C02R C27 C04O C87 -1.7(12) . . . . ?
C02R C27 C04O C1EA 73.4(10) . . . . ?
C02T C01P C026 C03J 177.4(5) . . . . ?
C02T C01P C026 C044 0.6(8) . . . . ?
C02T C047 C049 C044 0.7(10) . . . . ?
C02T C047 C049 C1N 177.3(6) . . . . ?
C02U C6 C028 C7 -177.0(5) . . . . ?
C02U C01N C14B C1AB 175.2(8) . . . . ?
C02U C01N C14A C1J 163(3) . . . . ?
C02V C61 C02J C63 91.9(6) . . . . ?
C02V C69 C05Q C08Z -174.4(10) . . . . ?
C02V C69 C05Q C090 -54.7(11) . . . . ?
C02V C69 C05Q C099 -6.3(13) . . . . ?
C02V C69 C05Q C78 115.0(10) . . . . ?
C02V C69 C05Q C97 62.3(10) . . . . ?
C02V C69 C05Q C109 -135.5(10) . . . . ?
C50 O00C C02L C41 -92.0(7) . . . . ?
C50 O00C C02L C47 87.3(7) . . . . ?
C50 C01K C9BA C05U -178.5(5) . . . . ?
C50 C01K C51 C124 178.3(5) . . . . ?
C50 C01K C52 C125 -175.0(9) . . . . ?
C50 C01K C3BA C050 175.5(9) . . . . ?
C66 C01B C68 C01T -91.9(6) . . . . ?
C66 C69 C05Q C08Z 8.9(12) . . . . ?
C66 C69 C05Q C090 128.7(10) . . . . ?
C66 C69 C05Q C099 177.0(11) . . . . ?
C66 C69 C05Q C78 -61.7(11) . . . . ?
C66 C69 C05Q C97 -114.4(10) . . . . ?
C66 C69 C05Q C109 47.8(11) . . . . ?
C10 C01Z C11 C020 92.1(6) . . . . ?
C10 C17 C059 C06Q -12.7(11) . . . . ?
C10 C17 C059 C06W -134.1(8) . . . . ?
C10 C17 C059 C070 107.5(8) . . . . ?
C11 C01Z C10 C17 -177.4(6) . . . . ?
C11 C020 C13 C18 174.4(6) . . . . ?
C12 C01U C02N C5 77.4(6) . . . . ?
C12 C18 C1C C06M 53.4(11) . . . . ?
C12 C18 C1C C07A 174.1(8) . . . . ?
C12 C18 C1C C07I -68.9(11) . . . . ?
C12 C18 C1L C100 130.5(18) . . . . ?
C12 C18 C1L C6AA -110.9(18) . . . . ?
C12 C18 C1L C0CA 8(3) . . . . ?
C22B C9 C23B C29B 0.0 . . . . ?
C22B C9 C28B C02I -87.4(12) . . . . ?
C22B C24B C32B C25B 78.2(12) . . . . ?
C9 C22B C24B C33B 0.0 . . . . ?
C9 C22B C24B C32B -177.5(9) . . . . ?
C9 C23B C29B C33B 0.0 . . . . ?
C9 C23B C29B C1A -173.6(9) . . . . ?
C23B C9 C28B C02I 88.3(12) . . . . ?
C23B C29B C33B C24B 0.0 . . . . ?
C23B C29B C1A C5AA -41.0(14) . . . . ?
C23B C29B C1A C6BA -167.5(10) . . . . ?
C23B C29B C1A C4FA 76.9(15) . . . . ?
C29B C33B C24B C22B 0.0 . . . . ?
C29B C33B C24B C32B 177.6(9) . . . . ?
C33B C29B C1A C5AA 145.7(10) . . . . ?
C33B C29B C1A C6BA 19.2(15) . . . . ?
C33B C29B C1A C4FA -96.4(14) . . . . ?
C33B C24B C32B C25B -99.3(11) . . . . ?
C24B C22B C9 C23B 0.0 . . . . ?
C24B C22B C9 C28B 175.7(10) . . . . ?
C41 C02L C47 C49 -170.7(6) . . . . ?
C41 C02L C47 C05B 0.3(10) . . . . ?
C67 C01H C02P C65 172.3(6) . . . . ?
C67 C01O C71 C72 -179.0(6) . . . . ?
C68 C01B C66 C69 178.1(6) . . . . ?
C68 C01T C02C C65 -176.0(5) . . . . ?
C13 C020 C11 C01Z -72.2(7) . . . . ?
C13 C18 C1C C06M -132.2(10) . . . . ?
C13 C18 C1C C07A -11.5(13) . . . . ?
C13 C18 C1C C07I 105.5(11) . . . . ?
C13 C18 C1L C100 -49(2) . . . . ?
C13 C18 C1L C6AA 69.6(17) . . . . ?
C13 C18 C1L C0CA -171.6(16) . . . . ?
C03A C012 C025 O008 -99.1(9) . . . . ?
C03A C012 C04V C05W -7.6(17) . . . . ?
C42 C02Q C45 C49 176.9(5) . . . . ?
C42 C02Q C45 C051 -1.9(9) . . . . ?
C14B C01N C02U C6 -80.1(9) . . . . ?
C14B C1AB C06G C067 51.1(15) . . . . ?
C14B C1AB C06G C075 -64.4(12) . . . . ?
C14B C1AB C06G C07H 179.4(10) . . . . ?
C26B C20 C01V O00F -173.6(9) . . . . ?
C26B C20 C01V C30A -5.8(12) . . . . ?
C26B C20 C02D C21 -99.6(10) . . . . ?
C26B C36B C35A C30A -1.7(18) . . . . ?
C26B C36B C3FA C06F -63(2) . . . . ?
C26B C36B C3FA C076 66(2) . . . . ?
C26B C36B C3FA C07N -179.5(14) . . . . ?
C15 C8 C02M C01C -97.2(6) . . . . ?
C15 C17 C059 C06Q 171.9(8) . . . . ?
C15 C17 C059 C06W 50.5(10) . . . . ?
C15 C17 C059 C070 -67.9(10) . . . . ?
C03J C026 C044 C049 -175.8(6) . . . . ?
C03J C48 C14 C1O 174.7(11) . . . . ?
C70 C010 C02E C60 -90.3(6) . . . . ?
C70 C72 C06P C07B 45.0(12) . . . . ?
C70 C72 C06P C07P 161.3(9) . . . . ?
C70 C72 C06P C08J -67.8(13) . . . . ?
C03L C00X C01J O002 81.3(11) . . . . ?
C03L C00X C4CA C1BA 7.9(17) . . . . ?
C28B C02I C31 C27 166.4(8) . . . . ?
C28B C9 C23B C29B -175.6(11) . . . . ?
C16B C01C C02M C8 85.0(8) . . . . ?
C16B C1AB C06G C067 -126.7(11) . . . . ?
C16B C1AB C06G C075 117.7(11) . . . . ?
C16B C1AB C06G C07H 1.6(15) . . . . ?
C44 C02T C047 C049 179.0(6) . . . . ?
C44 C41 C053 C04P -175.4(7) . . . . ?
C45 C02Q C42 C46 179.7(5) . . . . ?
C45 C02Q C42 C057 -0.3(9) . . . . ?
C46 C43 C16 C1B -170.3(5) . . . . ?
C46 C43 C1P C1O -179.0(12) . . . . ?
C46 C42 C057 C04Y -178.2(6) . . . . ?
C03U C7 C028 C6 -179.0(5) . . . . ?
C30B C35B C36A C04X -174.9(11) . . . . ?
C30B C35B C36A C26A -2.6(15) . . . . ?
C31 C02I C28B C9 -69.2(13) . . . . ?
C31 C02I C28A C1I -80.6(9) . . . . ?
C31 C27 C04O C08I -65.5(11) . . . . ?
C31 C27 C04O C08S 9.0(10) . . . . ?
C31 C27 C04O C08W 125.6(9) . . . . ?
C31 C27 C04O C09A 55.3(12) . . . . ?
C31 C27 C04O C87 179.7(10) . . . . ?
C31 C27 C04O C1EA -105.2(10) . . . . ?
C47 C02L C41 C44 173.1(6) . . . . ?
C47 C02L C41 C053 -0.7(10) . . . . ?
C044 C026 C03J C48 87.2(6) . . . . ?
C044 C049 C1N C06O 70.2(18) . . . . ?
C044 C049 C1N C07C -179.9(9) . . . . ?
C044 C049 C1N C07Y -37.6(11) . . . . ?
C044 C049 C1N C2BA -65.2(11) . . . . ?
C044 C049 C1N C2EA -157.6(9) . . . . ?
C044 C049 C1N C5FA 74.1(17) . . . . ?
C045 C017 C02H O00B -94.6(11) . . . . ?
C045 C017 C9EA C05J -2.7(17) . . . . ?
C046 C00X C01J O002 -110.7(8) . . . . ?
C046 C00X C7EA C05H -4.2(16) . . . . ?
C047 C02T C44 C41 -96.4(6) . . . . ?
C047 C049 C1N C06O -106.4(18) . . . . ?
C047 C049 C1N C07C 3.6(11) . . . . ?
C047 C049 C1N C07Y 145.8(9) . . . . ?
C047 C049 C1N C2BA 118.3(11) . . . . ?
C047 C049 C1N C2EA 25.8(12) . . . . ?
C047 C049 C1N C5FA -102.4(17) . . . . ?
C71 C01O C67 C01H 87.0(7) . . . . ?
C71 C72 C06P C07B -142.7(9) . . . . ?
C71 C72 C06P C07P -26.5(14) . . . . ?
C71 C72 C06P C08J 104.4(11) . . . . ?
C52 C01K C50 O00C -100.7(10) . . . . ?
C52 C01K C3BA C050 0.5(17) . . . . ?
C49 C45 C051 C04Y -175.8(7) . . . . ?
C49 C47 C05B C04P 173.8(8) . . . . ?
C32B C25B C103 C89 -172.4(13) . . . . ?
C32B C25B C1H O004 -2(2) . . . . ?
C32B C25B C1H C34A 173.7(15) . . . . ?
C34B C0 C25A C38 -6.3(18) . . . . ?
C34B C0 C25A C32A 173.1(11) . . . . ?
C34B C39 C40 C38 0.6(16) . . . . ?
C34B C39 C40 C07T -179.1(10) . . . . ?
C35B C30B C37B C34B 92.0(11) . . . . ?
C35B C36A C26A C20 0.3(17) . . . . ?
C36B C35A C30A C01V -3.7(18) . . . . ?
C36B C35A C30A C37A -178.2(11) . . . . ?
C04K C05J C9EA C017 2(2) . . . . ?
C04K C07J C082 C120 -117.0(14) . . . . ?
C04K C07J C082 C08B 119.4(12) . . . . ?
C04K C07J C087 C08B -123.6(9) . . . . ?
C04K C07J C087 C118 -5.1(13) . . . . ?
C04O C27 C31 C02I 176.4(6) . . . . ?
C04R C01S C029 O004 80.8(10) . . . . ?
C04R C01S C3CA C05V 2.3(16) . . . . ?
C14 C48 C03J C026 -82.2(10) . . . . ?
C14 C1O C1P C43 0(2) . . . . ?
C04V C012 C025 O008 73.6(11) . . . . ?
C04V C012 C03A C0AA 4.3(18) . . . . ?
C04V C05W C76 C08A 172.3(12) . . . . ?
C04V C05W C76 C0AA -0.8(19) . . . . ?
C04X C36A C26A C20 172.1(11) . . . . ?
C04Z C04K C05J C9EA -1(2) . . . . ?
C04Z C04K C07J C082 -18.6(19) . . . . ?
C04Z C04K C07J C087 91.4(14) . . . . ?
C050 C120 C082 C07J 171.9(12) . . . . ?
C050 C120 C082 C08B -78.1(15) . . . . ?
C050 C120 C125 C52 -1(2) . . . . ?
C051 C45 C49 C47 91.0(8) . . . . ?
C051 C04Y C057 C42 -0.9(11) . . . . ?
C051 C04Y C1R C1D -55.1(14) . . . . ?
C051 C04Y C1R C1E -169.3(10) . . . . ?
C051 C04Y C1R C1G 102.7(16) . . . . ?
C051 C04Y C1R C1S -23.0(15) . . . . ?
C051 C04Y C1R C1T 72.6(15) . . . . ?
C051 C04Y C1R C1U -130.4(15) . . . . ?
C053 C41 C44 C02T 80.3(7) . . . . ?
C053 C04P C05B C47 -4.3(13) . . . . ?
C053 C04P C1F C08K -9.6(15) . . . . ?
C053 C04P C1F C08N 114.5(12) . . . . ?
C053 C04P C1F C095 -125.2(11) . . . . ?
C053 C04P C1Q C08U -168.6(12) . . . . ?
C053 C04P C1Q C96 -41.8(16) . . . . ?
C053 C04P C1Q C108 78.5(14) . . . . ?
C057 C42 C46 C43 -96.0(7) . . . . ?
C057 C04Y C051 C45 -1.6(12) . . . . ?
C057 C04Y C1R C1D 126.3(13) . . . . ?
C057 C04Y C1R C1E 12.1(12) . . . . ?
C057 C04Y C1R C1G -75.9(17) . . . . ?
C057 C04Y C1R C1S 158.5(13) . . . . ?
C057 C04Y C1R C1T -105.9(14) . . . . ?
C057 C04Y C1R C1U 51.1(16) . . . . ?
C05A C01I C0DA C06R 11.0(16) . . . . ?
C05B C47 C49 C45 -69.7(8) . . . . ?
C05B C04P C053 C41 3.9(12) . . . . ?
C05B C04P C1F C08K 176.5(11) . . . . ?
C05B C04P C1F C08N -59.4(15) . . . . ?
C05B C04P C1F C095 60.9(14) . . . . ?
C05B C04P C1Q C08U -6.1(16) . . . . ?
C05B C04P C1Q C96 120.7(12) . . . . ?
C05B C04P C1Q C108 -119.1(12) . . . . ?
C37B C30B C35B C36A -177.4(9) . . . . ?
C37B C34B C39 C40 173.5(10) . . . . ?
C05F C56 C05R C06T -2.7(17) . . . . ?
C05H C05L C05T C046 1.4(16) . . . . ?
C05H C05L C06U C071 -75.7(12) . . . . ?
C05H C05L C06U C077 175.5(9) . . . . ?
C1A C29B C33B C24B 173.1(10) . . . . ?
C05J C04K C04Z C045 -0.4(19) . . . . ?
C05J C04K C07J C082 164.9(12) . . . . ?
C05J C04K C07J C087 -85.2(14) . . . . ?
C05L C05H C7EA C00X 8.1(18) . . . . ?
C05L C06U C071 C065 4.1(13) . . . . ?
C05L C06U C071 C06Z -120.0(9) . . . . ?
C05L C06U C077 C058 -119.1(10) . . . . ?
C05L C06U C077 C06Z 118.5(9) . . . . ?
C05R C56 C05F C0BA -1.8(17) . . . . ?
C05R C06T C118 C087 -178.3(13) . . . . ?
C05R C06T C118 C0BA -1(2) . . . . ?
C05T C05L C06U C071 99.7(12) . . . . ?
C05T C05L C06U C077 -9.0(16) . . . . ?
C05V C060 C06Z C071 -161.8(10) . . . . ?
C05V C060 C06Z C077 91.9(12) . . . . ?
C05V C060 C0FA C04R 3.4(18) . . . . ?
C05W C76 C0AA C03A -2.6(19) . . . . ?
C060 C05V C3CA C01S 0.0(18) . . . . ?
C060 C06Z C071 C065 110.3(11) . . . . ?
C060 C06Z C071 C06U -127.3(9) . . . . ?
C060 C06Z C077 C058 4.5(12) . . . . ?
C060 C06Z C077 C06U 127.9(9) . . . . ?
C061 C86 C129 C8BA 5(2) . . . . ?
C38 C40 C07T C093 118.0(13) . . . . ?
C38 C40 C07T C096 -123.4(13) . . . . ?
C38 C40 C07T C82 5.5(17) . . . . ?
C38 C25A C32A C24A 75.5(13) . . . . ?
C065 C06R C0DA C01I -1.9(18) . . . . ?
C069 C065 C06R C0DA -7.1(17) . . . . ?
C069 C065 C071 C06U -65.8(13) . . . . ?
C069 C065 C071 C06Z 41.1(15) . . . . ?
C39 C34B C37B C30B -74.5(13) . . . . ?
C39 C40 C07T C093 -62.3(14) . . . . ?
C39 C40 C07T C096 56.3(16) . . . . ?
C39 C40 C07T C82 -174.7(11) . . . . ?
C120 C050 C3BA C01K -0.6(19) . . . . ?
C120 C082 C08B C087 -124.0(9) . . . . ?
C120 C082 C08B C86 -2.1(14) . . . . ?
C06R C065 C069 C05A 6.2(18) . . . . ?
C06R C065 C071 C06U 104.5(12) . . . . ?
C06R C065 C071 C06Z -148.6(10) . . . . ?
C06T C118 C0BA C05F -4(2) . . . . ?
C06U C05L C05T C046 -174.2(11) . . . . ?
C40 C38 C25A C0 6.2(18) . . . . ?
C40 C38 C25A C32A -173.2(11) . . . . ?
C1F C04P C053 C41 -170.2(8) . . . . ?
C1F C04P C05B C47 169.4(9) . . . . ?
C06Z C060 C0FA C04R 175.5(11) . . . . ?
C071 C065 C069 C05A 176.8(11) . . . . ?
C071 C065 C06R C0DA -177.4(10) . . . . ?
C071 C06U C077 C058 117.0(8) . . . . ?
C071 C06U C077 C06Z -5.4(6) . . . . ?
C071 C06Z C077 C058 -118.1(8) . . . . ?
C071 C06Z C077 C06U 5.4(6) . . . . ?
C072 C07W C1O C14 47(2) . . . . ?
C072 C07W C1O C1P -134(2) . . . . ?
C077 C058 C4BA C2AA 175.8(7) . . . . ?
C077 C06U C071 C065 129.5(8) . . . . ?
C077 C06U C071 C06Z 5.4(6) . . . . ?
C077 C06Z C071 C065 -127.6(9) . . . . ?
C077 C06Z C071 C06U -5.3(6) . . . . ?
C07E C06H C130 C53 -175.6(9) . . . . ?
C07J C04K C04Z C045 -176.9(13) . . . . ?
C07J C04K C05J C9EA 176.1(13) . . . . ?
C07J C082 C08B C087 3.5(8) . . . . ?
C07J C082 C08B C86 125.4(10) . . . . ?
C07J C087 C08B C082 -3.4(8) . . . . ?
C07J C087 C08B C86 -127.0(10) . . . . ?
C07J C087 C118 C06T 106.8(14) . . . . ?
C07J C087 C118 C0BA -70.2(17) . . . . ?
C07Q C127 C128 C55 175.3(9) . . . . ?
C07U C119 C124 C51 174.6(9) . . . . ?
C07U C07E C07X C06K 121.8(10) . . . . ?
C07U C07E C07X C07Q -0.3(7) . . . . ?
C07U C07Q C07X C06K -123.1(9) . . . . ?
C07U C07Q C07X C07E 0.3(7) . . . . ?
C07V C83 C121 C043 -177.5(10) . . . . ?
C07V C089 C08C C08A 4.3(8) . . . . ?
C07V C089 C08C C102 126.2(9) . . . . ?
C07V C08A C08C C089 -4.3(8) . . . . ?
C07V C08A C08C C102 -125.1(11) . . . . ?
C07V C08A C76 C05W -74.3(15) . . . . ?
C07V C08A C76 C0AA 98.5(14) . . . . ?
C07W C1O C1P C43 -178.8(13) . . . . ?
C07X C06K C8AA C131 -177.8(9) . . . . ?
C07X C07E C07U C119 121.0(9) . . . . ?
C07X C07E C07U C07Q 0.3(7) . . . . ?
C07X C07Q C07U C119 -121.6(9) . . . . ?
C07X C07Q C07U C07E -0.3(7) . . . . ?
C082 C120 C125 C52 -174.1(13) . . . . ?
C082 C07J C087 C08B 3.5(8) . . . . ?
C082 C07J C087 C118 122.0(10) . . . . ?
C082 C08B C86 C061 101.1(14) . . . . ?
C082 C08B C86 C129 -68.6(16) . . . . ?
C087 C07J C082 C120 120.2(12) . . . . ?
C087 C07J C082 C08B -3.5(8) . . . . ?
C087 C08B C86 C061 -152.0(12) . . . . ?
C087 C08B C86 C129 38.3(18) . . . . ?
C087 C118 C0BA C05F 173.5(13) . . . . ?
C089 C114 C123 C04U -173.5(10) . . . . ?
C089 C07V C08A C08C 4.2(8) . . . . ?
C089 C07V C08A C76 127.2(10) . . . . ?
C089 C08C C102 C122 -77.3(17) . . . . ?
C089 C08C C102 C1BA 96.9(14) . . . . ?
C08A C07V C089 C114 119.9(10) . . . . ?
C08A C07V C089 C08C -4.4(8) . . . . ?
C08A C08C C102 C122 29.6(19) . . . . ?
C08A C08C C102 C1BA -156.2(12) . . . . ?
C08A C76 C0AA C03A -175.8(12) . . . . ?
C08B C087 C118 C06T -150.9(12) . . . . ?
C08B C087 C118 C0BA 32.1(19) . . . . ?
C08B C86 C129 C8BA 174.8(13) . . . . ?
C08C C08A C76 C05W 30.2(18) . . . . ?
C08C C08A C76 C0AA -157.0(12) . . . . ?
C08C C102 C122 C03L 178.1(13) . . . . ?
C08C C102 C1BA C4CA -172.4(12) . . . . ?
C08D C07W C1O C14 167.1(15) . . . . ?
C08D C07W C1O C1P -14(2) . . . . ?
C08V C89 C103 C25B -175.8(15) . . . . ?
C08Y C07W C1O C14 -68.1(18) . . . . ?
C08Y C07W C1O C1P 110.7(17) . . . . ?
C094 C08V C89 C88 67(2) . . . . ?
C094 C08V C89 C103 -126.9(17) . . . . ?
C76 C08A C08C C089 -124.8(11) . . . . ?
C76 C08A C08C C102 114.4(13) . . . . ?
C81 C08V C89 C88 -56(2) . . . . ?
C81 C08V C89 C103 110(2) . . . . ?
C86 C061 C9AA C023 1(2) . . . . ?
C86 C129 C8BA C023 1(2) . . . . ?
C88 C89 C103 C25B -9(2) . . . . ?
C88 C34A C1H O004 -177.6(13) . . . . ?
C88 C34A C1H C25B 7(3) . . . . ?
C89 C88 C34A C37A 167.7(12) . . . . ?
C89 C88 C34A C1H -9(2) . . . . ?
C102 C1BA C4CA C00X -9(2) . . . . ?
C103 C25B C32B C24B 84.1(15) . . . . ?
C103 C25B C1H O004 179.0(12) . . . . ?
C103 C25B C1H C34A -5(3) . . . . ?
C105 C08V C89 C88 -177.4(15) . . . . ?
C105 C08V C89 C103 -11(2) . . . . ?
C107 C1B C1M C48 173.4(11) . . . . ?
C118 C087 C08B C082 -122.7(11) . . . . ?
C118 C087 C08B C86 113.7(12) . . . . ?
C125 C120 C082 C07J -15.6(19) . . . . ?
C125 C120 C082 C08B 94.3(14) . . . . ?
C122 C102 C1BA C4CA 2(2) . . . . ?
C9AA C023 C027 O006 -93.9(10) . . . . ?
C9AA C023 C8BA C129 -5.4(17) . . . . ?
C9AA C061 C86 C08B -175.6(12) . . . . ?
C9AA C061 C86 C129 -5(2) . . . . ?
C1BA C102 C122 C03L 4(2) . . . . ?
C3BA C01K C50 O00C 84.7(9) . . . . ?
C3BA C01K C52 C125 -0.8(17) . . . . ?
C3BA C050 C120 C082 174.2(12) . . . . ?
C3BA C050 C120 C125 1.0(19) . . . . ?
C8BA C023 C027 O006 79.6(10) . . . . ?
C8BA C023 C9AA C061 4.8(18) . . . . ?
C3CA C01S C029 O004 -93.9(9) . . . . ?
C3CA C01S C04R C0FA -1.9(16) . . . . ?
C3CA C05V C060 C06Z -175.5(10) . . . . ?
C3CA C05V C060 C0FA -2.8(17) . . . . ?
C4CA C00X C01J O002 -91.4(8) . . . . ?
C4CA C00X C03L C122 -1.4(18) . . . . ?
C4DA C8DA C1J C16A -20(3) . . . . ?
C4DA C8DA C1J C14A 164(3) . . . . ?
C0DA C01I C05A C069 -12.0(16) . . . . ?
C8DA C1J C14A C01N 178(3) . . . . ?
C9DA C8DA C1J C16A -139(2) . . . . ?
C9DA C8DA C1J C14A 44(4) . . . . ?
C0EA C04X C36A C35B -14.4(17) . . . . ?
C0EA C04X C36A C26A 173.7(12) . . . . ?
C7EA C00X C01J O002 73.5(8) . . . . ?
C7EA C00X C046 C05T -1.0(14) . . . . ?
C7EA C05H C05L C05T -6.6(16) . . . . ?
C7EA C05H C05L C06U 169.3(11) . . . . ?
C8EA C8DA C1J C16A 107(2) . . . . ?
C8EA C8DA C1J C14A -70(4) . . . . ?
C9EA C017 C02H O00B 85.7(9) . . . . ?
C9EA C017 C045 C04Z 1.8(17) . . . . ?
C0FA C060 C06Z C071 26.2(16) . . . . ?
C0FA C060 C06Z C077 -80.0(14) . . . . ?
C1FA C04X C36A C35B -135.1(13) . . . . ?
C1FA C04X C36A C26A 53.1(18) . . . . ?
C35A C36B C3FA C06F 122(2) . . . . ?
C35A C36B C3FA C076 -109.9(19) . . . . ?
C35A C36B C3FA C07N 5(2) . . . . ?
C35A C30A C37A C34A 89.2(14) . . . . ?
C30A C37A C34A C88 -74.5(16) . . . . ?
C30A C37A C34A C1H 102.1(16) . . . . ?
C37A C34A C1H O004 6(2) . . . . ?
C37A C34A C1H C25B -169.9(16) . . . . ?
C34A C88 C89 C08V 178.2(14) . . . . ?
C34A C88 C89 C103 11(2) . . . . ?
C1H O004 C029 C01S -169.5(7) . . . . ?
C1H C25B C32B C24B -94.9(18) . . . . ?
C1H C25B C103 C89 7(2) . . . . ?
C25A C0 C34B C37B -170.8(11) . . . . ?
C25A C0 C34B C39 4.2(19) . . . . ?
C25A C38 C40 C39 -3.2(17) . . . . ?
C25A C38 C40 C07T 176.5(11) . . . . ?
C25A C32A C24A C22A 86.7(9) . . . . ?
C25A C32A C24A C33A -90.1(9) . . . . ?
C22A C1I C23A C29A 0.0 . . . . ?
C22A C1I C28A C02I -81.8(10) . . . . ?
C1I C22A C24A C32A -176.8(7) . . . . ?
C1I C22A C24A C33A 0.0 . . . . ?
C1I C23A C29A C33A 0.0 . . . . ?
C1I C23A C29A C1K 178.6(8) . . . . ?
C23A C1I C28A C02I 95.3(9) . . . . ?
C23A C29A C33A C24A 0.0 . . . . ?
C23A C29A C1K C078 118.4(10) . . . . ?
C23A C29A C1K C081 -121.8(10) . . . . ?
C23A C29A C1K C088 0.3(12) . . . . ?
C29A C33A C24A C32A 176.9(7) . . . . ?
C29A C33A C24A C22A 0.0 . . . . ?
C33A C29A C1K C078 -62.9(11) . . . . ?
C33A C29A C1K C081 56.8(11) . . . . ?
C33A C29A C1K C088 179.0(8) . . . . ?
C24A C22A C1I C23A 0.0 . . . . ?
C24A C22A C1I C28A 177.1(9) . . . . ?
C26A C20 C01V O00F 177.9(8) . . . . ?
C26A C20 C01V C30B 4.8(11) . . . . ?
C26A C20 C02D C21 -90.9(9) . . . . ?
C28A C02I C31 C27 -177.8(7) . . . . ?
C28A C1I C23A C29A -177.2(8) . . . . ?
C16A C01C C02M C8 70.7(10) . . . . ?
C16A C1J C14A C01N 1(4) . . . . ?
C14A C01N C02U C6 -69.5(17) . . . . ?
C2FA C04X C36A C35B 108.6(19) . . . . ?
C2FA C04X C36A C26A -63(2) . . . . ?
C3FA C36B C35A C30A 174.4(14) . . . . ?
C1K C29A C33A C24A -178.8(7) . . . . ?
C1P C43 C46 C42 88.2(11) . . . . ?
C1Q C04P C053 C41 165.1(9) . . . . ?
C1Q C04P C05B C47 -168.2(8) . . . . ?
C1R C04Y C051 C45 179.7(7) . . . . ?
C1R C04Y C057 C42 177.8(6) . . . . ?

_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 -0.726 -0.108 -0.848 4030.4 1466.3 ?
2 0.227 0.119 0.250 101.5 18.1 ?
3 0.773 0.881 0.750 101.5 18.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3, CH3CN'
