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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_cu_230615b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2345649'
loop_
_audit_author_name
_audit_author_address
CA-a
;Fudan University
China
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2023-12-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H115 N5 O15'
_chemical_formula_sum            'C110 H115 N5 O15'
_chemical_formula_weight         1747.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.650(3)
_cell_length_b                   17.194(3)
_cell_length_c                   20.570(4)
_cell_angle_alpha                106.008(10)
_cell_angle_beta                 95.714(10)
_cell_angle_gamma                94.420(11)
_cell_volume                     4925.8(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      66.849
_cell_measurement_theta_min      2.690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4744
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1634
_diffrn_reflns_av_unetI/netI     0.1686
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60186
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        66.919
_diffrn_reflns_theta_max         66.919
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_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                10075
_reflns_number_total             17034
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         17034
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2011
_refine_ls_R_factor_gt           0.1089
_refine_ls_restrained_S_all      1.198
_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)+(0.1500P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2877
_refine_ls_wR_factor_ref         0.3324
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C03M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C03J) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2. Others
 Sof(HG)=Sof(HH)=Sof(HI)=Sof(C1)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=1-FVAR(1)
 Sof(H03Z)=Sof(HE)=Sof(HF)=Sof(C03L)=Sof(H6)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C02T(H02U), C02W(H02Z), C034(H034), C035(H035), C03L(H6), C1(H1A)
3.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C00S(H00C,H00D), C011(H01A,H01B), C01A(H01C,H01D), C01O(H01H,
 H01I), C01U(H01K,H01L), C022(H02A,H02B), C029(H02C,H02D), C02B(H02F,H02G),
 C02H(H02H,H02I), C02I(H02J,H02K), C02K(H02L,H02M), C02N(H02N,H02O), C02R(H02R,
 H02S), C02U(H02V,H02W), C02X(H02,HA), C02Y(H1,HB), C036(H03J,H03K), C03H(H3,HL)
3.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00O(H00O), C00Y(H00Y), C015(H015), C01C(H01E), C01E(H01F),
 C01F(H01G), C01J(H01J), C01M(H01M), C01N(H01N), C01R(H01R), C01S(H01S),
 C01T(H01T), C01V(H01V), C01Z(H01Z), C020(H020), C025(H025), C027(H027),
 C02A(H02E), C02O(H02P), C02P(H02Q), C02S(H02T), C02Z(H2), C039(H039),
 C03B(H03U), C03M(H7), C03M(HQ)
3.d Idealised Me refined as rotating group:
 C01W(H01O,H01P,H01Q), C02V(H02X,H02Y,H), C031(H03A,H03B,H03C), C032(H03D,H03E,
 H03F), C033(H03G,H03H,H03I), C037(H03L,H03M,H03N), C038(H03O,H03P,H03Q),
 C03A(H03R,H03S,H03T), C03D(H03V,H03W,H03X), C03E(H03Y,HC,HD), C03F(H03Z,HE,HF),
  C03F(HG,HH,HI), C03G(H03,HJ,HK), C03J(H4,HM,HN), C03K(H5,HO,HP), C2(H2A,H2B,
 H2C), C2A(H2AA,H2AB,H2AC)
;
_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 0.58664(19) 0.46849(15) 0.76760(14) 0.0424(7) Uani 1 1 d . . . . .
O002 O 0.6297(2) 0.37957(15) 0.89050(13) 0.0425(7) Uani 1 1 d . . . . .
O003 O 0.7567(2) 0.53216(15) 0.64674(14) 0.0447(7) Uani 1 1 d . . . . .
O004 O 0.4158(2) -0.25991(15) 0.39977(14) 0.0463(7) Uani 1 1 d . . . . .
O005 O 0.9664(2) 0.47599(15) 0.66558(15) 0.0488(8) Uani 1 1 d . . . . .
O006 O 0.8469(2) 0.36514(17) 0.77092(16) 0.0604(10) Uani 1 1 d . . . . .
O007 O 0.0710(3) 0.04741(19) 0.38033(17) 0.0677(10) Uani 1 1 d . . . . .
O008 O 1.2666(3) -0.1259(2) 0.70963(16) 0.0676(10) Uani 1 1 d . . . . .
O009 O 0.3450(2) -0.1941(2) 0.48762(18) 0.0675(10) Uani 1 1 d . . . . .
O00A O 0.6680(3) -0.0874(2) 0.24843(18) 0.0724(11) Uani 1 1 d . . . . .
O00B O 0.7219(3) -0.2100(2) 0.22708(17) 0.0728(11) Uani 1 1 d . . . . .
N00C N -0.0051(3) 0.3197(3) 0.41930(19) 0.0584(10) Uani 1 1 d . . . . .
N00D N 0.8794(3) -0.1377(2) 0.41726(19) 0.0511(9) Uani 1 1 d . . . . .
O00E O 1.3685(3) -0.1623(3) 0.7807(2) 0.0918(14) Uani 1 1 d . . . . .
C00F C 0.4421(3) 0.3820(2) 0.7386(2) 0.0388(9) Uani 1 1 d . . . . .
C00G C 0.5050(3) 0.4403(2) 0.72375(19) 0.0366(9) Uani 1 1 d . . . . .
C00H C 0.4644(3) 0.3483(2) 0.7971(2) 0.0413(9) Uani 1 1 d . . . . .
H00A H 0.409261 0.317619 0.803496 0.050 Uiso 1 1 calc R U . . .
H00B H 0.482035 0.393071 0.838147 0.050 Uiso 1 1 calc R U . . .
N00I N 0.6647(3) -0.1261(2) 0.4817(2) 0.0577(10) Uani 1 1 d . . . . .
C00J C 0.5961(3) 0.3814(2) 0.4730(2) 0.0448(11) Uani 1 1 d . . . . .
C00K C 0.9632(3) 0.3337(2) 0.6549(2) 0.0444(10) Uani 1 1 d . . . . .
C00L C 0.8582(3) 0.2981(2) 0.5277(2) 0.0417(10) Uani 1 1 d . . . . .
H00L H 0.821685 0.286097 0.485815 0.050 Uiso 1 1 calc R U . . .
C00M C 0.8878(3) 0.2352(2) 0.5514(2) 0.0417(10) Uani 1 1 d . . . . .
C00N C 0.5030(3) -0.1540(2) 0.4858(2) 0.0423(10) Uani 1 1 d . . . . .
C00O C 0.3611(3) 0.3549(2) 0.6942(2) 0.0445(10) Uani 1 1 d . . . . .
H00O H 0.319723 0.315563 0.701813 0.053 Uiso 1 1 calc R U . . .
C00P C 0.5414(3) 0.2933(2) 0.78780(19) 0.0375(9) Uani 1 1 d . . . . .
C00Q C 0.4881(3) 0.4682(2) 0.6671(2) 0.0405(9) Uani 1 1 d . . . . .
O00R O -0.0320(4) 0.0760(3) 0.3061(2) 0.1028(17) Uani 1 1 d . . . . .
C00S C 1.0183(3) 0.3515(2) 0.7248(2) 0.0489(11) Uani 1 1 d . . . . .
H00C H 1.081671 0.341577 0.718958 0.059 Uiso 1 1 calc R U . . .
H00D H 1.018408 0.408718 0.748365 0.059 Uiso 1 1 calc R U . . .
C00T C 0.7454(3) 0.4448(2) 0.5321(2) 0.0417(10) Uani 1 1 d . . . . .
C00U C 0.6040(3) 0.1728(2) 0.7229(2) 0.0437(10) Uani 1 1 d . . . . .
C00V C 0.6217(3) 0.3109(2) 0.83401(19) 0.0406(10) Uani 1 1 d . . . . .
C00W C 0.7023(3) 0.4871(2) 0.5871(2) 0.0404(10) Uani 1 1 d . . . . .
C00X C 0.9376(3) 0.3959(2) 0.6281(2) 0.0406(9) Uani 1 1 d . . . . .
C00Y C 0.6915(3) 0.3933(2) 0.4748(2) 0.0430(10) Uani 1 1 d . . . . .
H00Y H 0.719370 0.366531 0.437390 0.052 Uiso 1 1 calc R U . . .
C00Z C 0.7774(3) -0.1080(2) 0.3311(2) 0.0448(10) Uani 1 1 d . . . . .
C010 C 0.6058(3) 0.4785(2) 0.5860(2) 0.0422(10) Uani 1 1 d . . . . .
C011 C 0.5599(3) 0.5225(2) 0.6474(2) 0.0463(11) Uani 1 1 d . . . . .
H01A H 0.607100 0.545335 0.686011 0.056 Uiso 1 1 calc R U . . .
H01B H 0.530942 0.567263 0.636995 0.056 Uiso 1 1 calc R U . . .
C012 C 0.8686(3) 0.1515(2) 0.5083(2) 0.0446(10) Uani 1 1 d . . . . .
C013 C 1.0060(3) 0.2009(3) 0.8287(2) 0.0512(12) Uani 1 1 d . . . . .
C014 C 0.8544(3) 0.0832(2) 0.4731(2) 0.0446(10) Uani 1 1 d . . . . .
C015 C 0.9389(3) 0.2531(2) 0.6152(2) 0.0459(11) Uani 1 1 d . . . . .
H015 H 0.957190 0.210892 0.631906 0.055 Uiso 1 1 calc R U . . .
C016 C 0.9001(3) 0.3147(2) 0.7961(2) 0.0489(12) Uani 1 1 d . . . . .
C017 C 0.8822(3) 0.3795(2) 0.5656(2) 0.0406(9) Uani 1 1 d . . . . .
C018 C 0.3397(3) 0.3841(2) 0.6390(2) 0.0441(10) Uani 1 1 d . . . . .
C019 C 0.6948(3) 0.2645(2) 0.8243(2) 0.0446(10) Uani 1 1 d . . . . .
C01A C 0.5763(4) 0.5300(2) 0.8309(2) 0.0510(11) Uani 1 1 d . . . . .
H01C H 0.621594 0.525030 0.866898 0.061 Uiso 1 1 calc R U . . .
H01D H 0.515577 0.519246 0.843571 0.061 Uiso 1 1 calc R U . . .
O01B O 0.4324(5) 0.0242(3) 0.1614(3) 0.113(2) Uani 1 1 d . . . . .
C01C C 0.4026(3) 0.4421(2) 0.6264(2) 0.0424(10) Uani 1 1 d . . . . .
H01E H 0.387397 0.463736 0.590498 0.051 Uiso 1 1 calc R U . . .
C01D C 0.8414(3) -0.0001(2) 0.43110(19) 0.0399(9) Uani 1 1 d . . . . .
C01E C 0.8256(3) -0.1599(2) 0.3577(2) 0.0485(11) Uani 1 1 d . . . . .
H01F H 0.820215 -0.214352 0.332417 0.058 Uiso 1 1 calc R U . . .
C01F C 0.6851(3) 0.1946(2) 0.7685(2) 0.0461(10) Uani 1 1 d . . . . .
H01G H 0.733296 0.162332 0.761705 0.055 Uiso 1 1 calc R U . . .
C01G C 0.2574(3) 0.3530(2) 0.5908(2) 0.0473(11) Uani 1 1 d . . . . .
C01H C 0.9831(3) 0.3020(2) 0.7691(2) 0.0470(11) Uani 1 1 d . . . . .
C01I C 0.5871(3) -0.0336(2) 0.5635(2) 0.0450(10) Uani 1 1 d . . . . .
C01J C 0.5341(3) 0.2230(2) 0.7323(2) 0.0403(9) Uani 1 1 d . . . . .
H01J H 0.480918 0.209835 0.701083 0.048 Uiso 1 1 calc R U . . .
C01K C 0.0383(3) 0.1838(3) 0.4008(2) 0.0508(11) Uani 1 1 d . . . . .
C01L C 0.1942(3) 0.3253(2) 0.5468(2) 0.0448(10) Uani 1 1 d . . . . .
C01M C 0.9241(3) 0.2165(3) 0.8562(2) 0.0541(12) Uani 1 1 d . . . . .
H01M H 0.904906 0.188170 0.885813 0.065 Uiso 1 1 calc R U . . .
C01N C 0.5045(3) -0.0835(2) 0.5393(2) 0.0432(10) Uani 1 1 d . . . . .
H01N H 0.451033 -0.069945 0.558638 0.052 Uiso 1 1 calc R U . . .
C01O C 0.8487(3) 0.4474(2) 0.5382(2) 0.0446(10) Uani 1 1 d . . . . .
H01H H 0.876073 0.499552 0.568489 0.054 Uiso 1 1 calc R U . . .
H01I H 0.868639 0.442165 0.493751 0.054 Uiso 1 1 calc R U . . .
C01P C 0.5378(3) 0.3191(2) 0.4191(2) 0.0479(11) Uani 1 1 d . . . . .
C01Q C 0.5924(3) 0.0399(2) 0.6196(2) 0.0475(11) Uani 1 1 d . . . . .
C01R C 1.1981(3) -0.0204(2) 0.8150(2) 0.0481(11) Uani 1 1 d . . . . .
H01R H 1.172679 -0.025506 0.770546 0.058 Uiso 1 1 calc R U . . .
C01S C 0.5549(3) 0.4245(2) 0.5276(2) 0.0447(10) Uani 1 1 d . . . . .
H01S H 0.491023 0.417234 0.525433 0.054 Uiso 1 1 calc R U . . .
C01T C 0.0626(3) 0.3436(3) 0.4714(2) 0.0510(11) Uani 1 1 d . . . . .
H01T H 0.071093 0.398471 0.495858 0.061 Uiso 1 1 calc R U . . .
C01U C 0.7705(3) 0.6194(2) 0.6569(2) 0.0497(11) Uani 1 1 d . . . . .
H01K H 0.711630 0.641664 0.657660 0.060 Uiso 1 1 calc R U . . .
H01L H 0.800476 0.631165 0.620207 0.060 Uiso 1 1 calc R U . . .
C01V C 1.0350(3) 0.2439(2) 0.7857(2) 0.0484(11) Uani 1 1 d . . . . .
H01V H 1.090027 0.234072 0.767503 0.058 Uiso 1 1 calc R U . . .
C01W C 0.3275(3) -0.3054(2) 0.3650(2) 0.0513(11) Uani 1 1 d . . . . .
H01O H 0.337265 -0.343156 0.322874 0.077 Uiso 1 1 calc R U . . .
H01P H 0.285855 -0.268155 0.355750 0.077 Uiso 1 1 calc R U . . .
H01Q H 0.301430 -0.334608 0.393565 0.077 Uiso 1 1 calc R U . . .
C01X C 1.0604(3) 0.1412(3) 0.8449(2) 0.0521(11) Uani 1 1 d . . . . .
C01Y C 0.4833(3) 0.2664(2) 0.3813(2) 0.0489(11) Uani 1 1 d . . . . .
C01Z C 0.7853(3) -0.0256(2) 0.3687(2) 0.0462(10) Uani 1 1 d . . . . .
H01Z H 0.753692 0.011253 0.352172 0.055 Uiso 1 1 calc R U . . .
C020 C 0.1100(3) 0.2104(2) 0.4548(2) 0.0463(10) Uani 1 1 d . . . . .
H020 H 0.149018 0.174462 0.465897 0.056 Uiso 1 1 calc R U . . .
C021 C 0.8700(3) 0.2734(3) 0.8403(2) 0.0518(12) Uani 1 1 d . . . . .
C022 C 0.6017(3) 0.3613(3) 0.9507(2) 0.0519(11) Uani 1 1 d . . . . .
H02A H 0.640402 0.323341 0.963661 0.062 Uiso 1 1 calc R U . . .
H02B H 0.538190 0.336776 0.941668 0.062 Uiso 1 1 calc R U . . .
C023 C 0.5963(3) 0.1008(2) 0.6658(2) 0.0458(10) Uani 1 1 d . . . . .
C024 C 0.1209(3) 0.2930(2) 0.4917(2) 0.0440(10) Uani 1 1 d . . . . .
C025 C 0.8863(3) -0.0588(2) 0.4525(2) 0.0456(10) Uani 1 1 d . . . . .
H025 H 0.923651 -0.042175 0.494212 0.055 Uiso 1 1 calc R U . . .
C026 C 1.2649(3) -0.0690(3) 0.8280(2) 0.0555(12) Uani 1 1 d . . . . .
C027 C 0.5840(3) -0.1726(2) 0.4594(2) 0.0491(11) Uani 1 1 d . . . . .
H027 H 0.582537 -0.220275 0.424091 0.059 Uiso 1 1 calc R U . . .
C028 C 0.4120(3) -0.2043(2) 0.4595(2) 0.0487(11) Uani 1 1 d . . . . .
C029 C 0.8304(4) 0.6564(2) 0.7243(2) 0.0561(12) Uani 1 1 d . . . . .
H02C H 0.890388 0.636295 0.721574 0.067 Uiso 1 1 calc R U . . .
H02D H 0.802588 0.639189 0.759626 0.067 Uiso 1 1 calc R U . . .
C02A C 0.6647(4) -0.0573(3) 0.5325(2) 0.0545(12) Uani 1 1 d . . . . .
H02E H 0.719893 -0.023585 0.547911 0.065 Uiso 1 1 calc R U . . .
C02B C 0.7822(3) 0.2866(3) 0.8740(2) 0.0590(13) Uani 1 1 d . . . . .
H02F H 0.779432 0.254289 0.905800 0.071 Uiso 1 1 calc R U . . .
H02G H 0.785181 0.343387 0.899920 0.071 Uiso 1 1 calc R U . . .
C02C C 0.0212(4) 0.0973(3) 0.3571(2) 0.0642(14) Uani 1 1 d . . . . .
C02D C 0.7199(4) -0.1410(3) 0.2635(2) 0.0560(12) Uani 1 1 d . . . . .
C02E C 1.3061(4) -0.1241(3) 0.7720(2) 0.0576(13) Uani 1 1 d . . . . .
O02F O 0.2916(5) -0.0303(3) 0.1596(3) 0.141(3) Uani 1 1 d . . . . .
C02G C 0.4151(3) 0.2009(2) 0.3440(2) 0.0499(12) Uani 1 1 d . . . . .
C02H C 0.5880(4) 0.6160(2) 0.8260(2) 0.0542(12) Uani 1 1 d . . . . .
H02H H 0.545950 0.620870 0.788160 0.065 Uiso 1 1 calc R U . . .
H02I H 0.650507 0.629362 0.817791 0.065 Uiso 1 1 calc R U . . .
C02I C 0.6114(4) 0.4398(3) 1.0074(2) 0.0598(13) Uani 1 1 d . . . . .
H02J H 0.576416 0.478587 0.992177 0.072 Uiso 1 1 calc R U . . .
H02K H 0.584906 0.429701 1.046096 0.072 Uiso 1 1 calc R U . . .
C02J C 1.1081(4) 0.0926(3) 0.8578(2) 0.0560(12) Uani 1 1 d . . . . .
C02K C 0.8432(4) 0.7492(3) 0.7440(2) 0.0615(14) Uani 1 1 d . . . . .
H02L H 0.782916 0.768831 0.746223 0.074 Uiso 1 1 calc R U . . .
H02M H 0.870589 0.765942 0.708258 0.074 Uiso 1 1 calc R U . . .
N02L N 0.2660(4) 0.1302(3) 0.3443(3) 0.0844(16) Uani 1 1 d . . . . .
C02M C 1.1700(4) 0.0358(3) 0.8695(2) 0.0617(14) Uani 1 1 d . . . . .
C02N C 0.7096(4) 0.4767(3) 1.0301(3) 0.0669(15) Uani 1 1 d . . . . .
H02N H 0.736711 0.485060 0.991113 0.080 Uiso 1 1 calc R U . . .
H02O H 0.744020 0.438749 1.046901 0.080 Uiso 1 1 calc R U . . .
C02O C -0.0151(4) 0.2400(3) 0.3857(2) 0.0611(13) Uani 1 1 d . . . . .
H02P H -0.061875 0.221464 0.349233 0.073 Uiso 1 1 calc R U . . .
C02P C 0.3327(4) 0.1904(3) 0.3719(3) 0.0665(15) Uani 1 1 d . . . . .
H02Q H 0.324537 0.228225 0.412433 0.080 Uiso 1 1 calc R U . . .
C02Q C 0.3554(5) 0.0820(3) 0.2534(3) 0.076(2) Uani 1 1 d . . . . .
C02R C 0.9048(4) 0.4970(3) 0.8529(3) 0.0683(15) Uani 1 1 d . . . . .
H02R H 0.942740 0.511015 0.820898 0.082 Uiso 1 1 calc R U . . .
H02S H 0.941360 0.469113 0.879430 0.082 Uiso 1 1 calc R U . . .
C02S C 0.4264(4) 0.1450(3) 0.2824(2) 0.0617(14) Uani 1 1 d . . . . .
H02T H 0.479191 0.149465 0.261511 0.074 Uiso 1 1 calc R U . . .
C02T C 0.9043(4) 0.7903(3) 0.8129(3) 0.0698(16) Uani 1 1 d . . . . .
H02U H 0.881761 0.766523 0.847249 0.084 Uiso 1 1 calc R U . . .
C02U C 1.0555(4) 0.5030(3) 0.6526(3) 0.0662(14) Uani 1 1 d . . . . .
H02V H 1.051428 0.512934 0.608231 0.079 Uiso 1 1 calc R U . . .
H02W H 1.097080 0.461767 0.652851 0.079 Uiso 1 1 calc R U . . .
C02V C 0.0616(5) -0.0363(3) 0.3379(3) 0.0844(19) Uani 1 1 d . . . . .
H02X H 0.076934 -0.037656 0.293328 0.127 Uiso 1 1 calc R U . . .
H02Y H -0.000904 -0.060049 0.334211 0.127 Uiso 1 1 calc R U . . .
H H 0.102498 -0.066673 0.358053 0.127 Uiso 1 1 calc R U . . .
C02W C 0.7192(4) 0.5589(3) 1.0866(3) 0.0768(17) Uani 1 1 d . . . . .
H02Z H 0.680086 0.551924 1.121016 0.092 Uiso 1 1 calc R U . . .
C02X C 0.8810(4) 0.5742(3) 0.9002(3) 0.0689(15) Uani 1 1 d . . . . .
H02 H 0.837742 0.597558 0.874093 0.083 Uiso 1 1 calc R U . . .
HA H 0.848555 0.559463 0.934643 0.083 Uiso 1 1 calc R U . . .
C02Y C 0.8243(4) 0.4405(3) 0.8141(3) 0.0741(18) Uani 1 1 d . . . . .
H1 H 0.784928 0.428315 0.846079 0.089 Uiso 1 1 calc R U . . .
HB H 0.789077 0.467625 0.786120 0.089 Uiso 1 1 calc R U . . .
C02Z C 0.2786(5) 0.0783(4) 0.2877(4) 0.087(2) Uani 1 1 d . . . . .
H2 H 0.232759 0.035200 0.268491 0.104 Uiso 1 1 calc R U . . .
N030 N 1.2748(5) -0.0047(4) 0.9488(3) 0.121(3) Uani 1 1 d . . . . .
C031 C 0.6862(5) 0.6260(4) 1.0602(3) 0.0860(19) Uani 1 1 d . . . . .
H03A H 0.728289 0.639500 1.031074 0.129 Uiso 1 1 calc R U . . .
H03B H 0.682998 0.672990 1.097755 0.129 Uiso 1 1 calc R U . . .
H03C H 0.626001 0.608438 1.034733 0.129 Uiso 1 1 calc R U . . .
C032 C 0.6113(5) -0.1145(4) 0.1819(3) 0.100(3) Uani 1 1 d . . . . .
H03D H 0.650273 -0.129745 0.146699 0.150 Uiso 1 1 calc R U . . .
H03E H 0.577688 -0.070975 0.175148 0.150 Uiso 1 1 calc R U . . .
H03F H 0.568639 -0.160436 0.180369 0.150 Uiso 1 1 calc R U . . .
C033 C 0.9210(5) 0.7143(3) 0.9793(3) 0.087(2) Uani 1 1 d . . . . .
H03G H 0.870822 0.729603 0.953442 0.131 Uiso 1 1 calc R U . . .
H03H H 0.970197 0.757888 0.993130 0.131 Uiso 1 1 calc R U . . .
H03I H 0.900087 0.703108 1.018898 0.131 Uiso 1 1 calc R U . . .
C034 C 0.9555(5) 0.6388(4) 0.9357(3) 0.093(2) Uani 1 1 d . . . . .
H034 H 0.980353 0.656604 0.899007 0.111 Uiso 1 1 calc R U . . .
C035 C 0.5748(5) 0.7666(3) 0.8940(4) 0.093(2) Uani 1 1 d . . . . .
H035 H 0.532890 0.772843 0.855987 0.112 Uiso 1 1 calc R U . . .
C036 C 0.5680(5) 0.6749(3) 0.8923(3) 0.0762(17) Uani 1 1 d . . . . .
H03J H 0.611000 0.669374 0.929359 0.091 Uiso 1 1 calc R U . . .
H03K H 0.506416 0.658869 0.900718 0.091 Uiso 1 1 calc R U . . .
C037 C 1.0036(5) 0.7767(4) 0.8099(3) 0.092(2) Uani 1 1 d . . . . .
H03L H 1.009245 0.719414 0.798593 0.139 Uiso 1 1 calc R U . . .
H03M H 1.038571 0.803496 0.853514 0.139 Uiso 1 1 calc R U . . .
H03N H 1.026865 0.798538 0.775838 0.139 Uiso 1 1 calc R U . . .
C038 C 1.3056(5) -0.1736(4) 0.6524(3) 0.095(2) Uani 1 1 d . . . . .
H03O H 1.277105 -0.164844 0.611256 0.142 Uiso 1 1 calc R U . . .
H03P H 1.294917 -0.230190 0.649875 0.142 Uiso 1 1 calc R U . . .
H03Q H 1.370744 -0.157590 0.657720 0.142 Uiso 1 1 calc R U . . .
C039 C 1.3005(5) -0.0588(4) 0.8953(3) 0.095(2) Uani 1 1 d . . . . .
H039 H 1.345089 -0.091632 0.903688 0.114 Uiso 1 1 calc R U . . .
C03A C 0.8150(6) 0.5803(5) 1.1205(4) 0.120(3) Uani 1 1 d . . . . .
H03R H 0.834221 0.536375 1.137082 0.181 Uiso 1 1 calc R U . . .
H03S H 0.818341 0.628668 1.158027 0.181 Uiso 1 1 calc R U . . .
H03T H 0.854807 0.589808 1.088494 0.181 Uiso 1 1 calc R U . . .
C03B C 1.2102(6) 0.0402(5) 0.9349(3) 0.114(3) Uani 1 1 d . . . . .
H03U H 1.190329 0.077345 0.971473 0.137 Uiso 1 1 calc R U . . .
C03C C 0.3563(10) 0.0203(4) 0.1883(4) 0.128(4) Uani 1 1 d . . . . .
C03D C 1.0355(5) 0.6141(5) 0.9710(5) 0.135(4) Uani 1 1 d . . . . .
H03V H 1.016654 0.595513 1.008070 0.202 Uiso 1 1 calc R U . . .
H03W H 1.081963 0.659751 0.988461 0.202 Uiso 1 1 calc R U . . .
H03X H 1.060136 0.570935 0.939640 0.202 Uiso 1 1 calc R U . . .
C03E C 0.8955(6) 0.8817(4) 0.8357(4) 0.115(3) Uani 1 1 d . . . . .
H03Y H 0.911732 0.905484 0.800749 0.173 Uiso 1 1 calc R U . . .
HC H 0.936223 0.906720 0.877000 0.173 Uiso 1 1 calc R U . . .
HD H 0.833043 0.890111 0.843556 0.173 Uiso 1 1 calc R U . . .
C03F C 1.3442(6) 0.6341(5) 0.7319(5) 0.128(3) Uani 1 1 d . . . . .
H03Z H 1.352200 0.658420 0.695801 0.192 Uiso 0.471(10) 1 calc R U P A 1
HE H 1.393541 0.601537 0.736303 0.192 Uiso 0.471(10) 1 calc R U P A 1
HF H 1.344869 0.676169 0.773950 0.192 Uiso 0.471(10) 1 calc R U P A 1
HG H 1.369017 0.586500 0.738753 0.192 Uiso 0.529(10) 1 calc R U P A 2
HH H 1.388361 0.680945 0.752427 0.192 Uiso 0.529(10) 1 calc R U P A 2
HI H 1.331143 0.627768 0.683983 0.192 Uiso 0.529(10) 1 calc R U P A 2
C03G C 0.6673(6) 0.7976(4) 0.8891(5) 0.119(3) Uani 1 1 d . . . . .
H03 H 0.710308 0.780169 0.919112 0.179 Uiso 1 1 calc R U . . .
HJ H 0.672671 0.855945 0.901734 0.179 Uiso 1 1 calc R U . . .
HK H 0.680600 0.777137 0.843024 0.179 Uiso 1 1 calc R U . . .
C03H C 1.0906(5) 0.5794(4) 0.7070(4) 0.120(3) Uani 1 1 d . . . . .
H3 H 1.048326 0.619122 0.703050 0.144 Uiso 1 1 calc R U . . .
HL H 1.084337 0.568289 0.750206 0.144 Uiso 1 1 calc R U . . .
C03J C 0.4200(8) -0.0391(7) 0.0925(4) 0.161(5) Uani 1 1 d . U . . .
H4 H 0.393610 -0.016157 0.058348 0.242 Uiso 1 1 calc R U . . .
HM H 0.379748 -0.085224 0.093901 0.242 Uiso 1 1 calc R U . . .
HN H 0.478944 -0.056111 0.081585 0.242 Uiso 1 1 calc R U . . .
C03K C 0.5433(8) 0.8141(4) 0.9621(5) 0.158(4) Uani 1 1 d . . . . .
H5 H 0.483154 0.790709 0.965965 0.237 Uiso 1 1 calc R U . . .
HO H 0.540945 0.870028 0.963045 0.237 Uiso 1 1 calc R U . . .
HP H 0.586296 0.810943 0.999423 0.237 Uiso 1 1 calc R U . . .
C03L C 1.2469(9) 0.5775(5) 0.7148(6) 0.064(4) Uani 0.471(10) 1 d . . P A 1
H6 H 1.245391 0.534431 0.671927 0.077 Uiso 0.471(10) 1 calc R U P A 1
C03M C 1.1770(7) 0.6169(8) 0.7125(6) 0.162(4) Uani 1 1 d . U . . .
H7 H 1.185341 0.671743 0.714613 0.194 Uiso 1 1 calc R U . A 1
HQ H 1.191195 0.625404 0.671763 0.194 Uiso 1 1 calc R U . A 2
C2 C 1.2533(11) 0.5419(8) 0.7742(7) 0.087(5) Uani 0.471(10) 1 d . . P A 1
H2A H 1.284966 0.494022 0.763183 0.131 Uiso 0.471(10) 1 calc R U P A 1
H2B H 1.192356 0.527852 0.783717 0.131 Uiso 0.471(10) 1 calc R U P A 1
H2C H 1.286756 0.581262 0.813636 0.131 Uiso 0.471(10) 1 calc R U P A 1
C1 C 1.2510(12) 0.6462(10) 0.7665(10) 0.127(7) Uani 0.529(10) 1 d . . P A 2
H1A H 1.250745 0.703081 0.766150 0.152 Uiso 0.529(10) 1 calc R U P A 2
C2A C 1.2442(13) 0.6655(14) 0.8454(14) 0.178(11) Uani 0.529(10) 1 d . . P A 2
H2AA H 1.270476 0.624477 0.862430 0.266 Uiso 0.529(10) 1 calc R U P A 2
H2AB H 1.180562 0.666126 0.852904 0.266 Uiso 0.529(10) 1 calc R U P A 2
H2AC H 1.277299 0.717777 0.868772 0.266 Uiso 0.529(10) 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 C00G 1.391(4) . ?
O001 C01A 1.463(5) . ?
O002 C00V 1.397(4) . ?
O002 C022 1.448(6) . ?
O003 C00W 1.388(4) . ?
O003 C01U 1.451(4) . ?
O004 C01W 1.466(5) . ?
O004 C028 1.342(5) . ?
O005 C00X 1.388(4) . ?
O005 C02U 1.427(6) . ?
O006 C016 1.378(5) . ?
O006 C02Y 1.438(5) . ?
O007 C02C 1.322(6) . ?
O007 C02V 1.451(6) . ?
O008 C02E 1.345(5) . ?
O008 C038 1.435(6) . ?
O009 C028 1.188(6) . ?
O00A C02D 1.319(6) . ?
O00A C032 1.463(5) . ?
O00B C02D 1.221(6) . ?
N00C C01T 1.336(6) . ?
N00C C02O 1.344(6) . ?
N00D C01E 1.331(5) . ?
N00D C025 1.341(5) . ?
O00E C02E 1.193(6) . ?
C00F C00G 1.423(6) . ?
C00F C00H 1.494(6) . ?
C00F C00O 1.387(5) . ?
C00G C00Q 1.385(6) . ?
C00H H00A 0.9700 . ?
C00H H00B 0.9700 . ?
C00H C00P 1.521(6) . ?
N00I C027 1.339(6) . ?
N00I C02A 1.346(5) . ?
C00J C00Y 1.393(6) . ?
C00J C01P 1.455(6) . ?
C00J C01S 1.386(6) . ?
C00K C00S 1.516(5) . ?
C00K C00X 1.391(5) . ?
C00K C015 1.399(5) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.385(5) . ?
C00L C017 1.398(5) . ?
C00M C012 1.455(5) . ?
C00M C015 1.388(5) . ?
C00N C01N 1.392(5) . ?
C00N C027 1.377(6) . ?
C00N C028 1.497(6) . ?
C00O H00O 0.9300 . ?
C00O C018 1.380(6) . ?
C00P C00V 1.393(5) . ?
C00P C01J 1.403(5) . ?
C00Q C011 1.512(6) . ?
C00Q C01C 1.403(5) . ?
O00R C02C 1.194(5) . ?
C00S H00C 0.9700 . ?
C00S H00D 0.9700 . ?
C00S C01H 1.507(7) . ?
C00T C00W 1.402(6) . ?
C00T C00Y 1.389(5) . ?
C00T C01O 1.502(6) . ?
C00U C01F 1.395(6) . ?
C00U C01J 1.383(6) . ?
C00U C023 1.440(5) . ?
C00V C019 1.382(6) . ?
C00W C010 1.407(6) . ?
C00X C017 1.397(5) . ?
C00Y H00Y 0.9300 . ?
C00Z C01E 1.372(6) . ?
C00Z C01Z 1.404(5) . ?
C00Z C02D 1.491(6) . ?
C010 C011 1.528(6) . ?
C010 C01S 1.401(5) . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C012 C014 1.187(5) . ?
C013 C01M 1.390(7) . ?
C013 C01V 1.378(7) . ?
C013 C01X 1.436(6) . ?
C014 C01D 1.442(5) . ?
C015 H015 0.9300 . ?
C016 C01H 1.393(7) . ?
C016 C021 1.384(7) . ?
C017 C01O 1.522(5) . ?
C018 C01C 1.400(6) . ?
C018 C01G 1.446(5) . ?
C019 C01F 1.401(5) . ?
C019 C02B 1.509(6) . ?
C01A H01C 0.9700 . ?
C01A H01D 0.9700 . ?
C01A C02H 1.507(6) . ?
O01B C03C 1.298(13) . ?
O01B C03J 1.515(9) . ?
C01C H01E 0.9300 . ?
C01D C01Z 1.393(5) . ?
C01D C025 1.391(5) . ?
C01E H01F 0.9300 . ?
C01F H01G 0.9300 . ?
C01G C01L 1.196(5) . ?
C01H C01V 1.395(5) . ?
C01I C01N 1.390(6) . ?
C01I C01Q 1.449(5) . ?
C01I C02A 1.392(7) . ?
C01J H01J 0.9300 . ?
C01K C020 1.400(5) . ?
C01K C02C 1.497(6) . ?
C01K C02O 1.370(7) . ?
C01L C024 1.438(5) . ?
C01M H01M 0.9300 . ?
C01M C021 1.391(6) . ?
C01N H01N 0.9300 . ?
C01O H01H 0.9700 . ?
C01O H01I 0.9700 . ?
C01P C01Y 1.200(6) . ?
C01Q C023 1.198(6) . ?
C01R H01R 0.9300 . ?
C01R C026 1.387(6) . ?
C01R C02M 1.385(6) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01T C024 1.381(6) . ?
C01U H01K 0.9700 . ?
C01U H01L 0.9700 . ?
C01U C029 1.510(6) . ?
C01V H01V 0.9300 . ?
C01W H01O 0.9600 . ?
C01W H01P 0.9600 . ?
C01W H01Q 0.9600 . ?
C01X C02J 1.197(6) . ?
C01Y C02G 1.433(6) . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9300 . ?
C020 C024 1.402(6) . ?
C021 C02B 1.524(7) . ?
C022 H02A 0.9700 . ?
C022 H02B 0.9700 . ?
C022 C02I 1.507(6) . ?
C025 H025 0.9300 . ?
C026 C02E 1.488(7) . ?
C026 C039 1.387(7) . ?
C027 H027 0.9300 . ?
C029 H02C 0.9700 . ?
C029 H02D 0.9700 . ?
C029 C02K 1.525(6) . ?
C02A H02E 0.9300 . ?
C02B H02F 0.9700 . ?
C02B H02G 0.9700 . ?
O02F C03C 1.217(12) . ?
C02G C02P 1.406(8) . ?
C02G C02S 1.397(7) . ?
C02H H02H 0.9700 . ?
C02H H02I 0.9700 . ?
C02H C036 1.527(7) . ?
C02I H02J 0.9700 . ?
C02I H02K 0.9700 . ?
C02I C02N 1.500(7) . ?
C02J C02M 1.432(6) . ?
C02K H02L 0.9700 . ?
C02K H02M 0.9700 . ?
C02K C02T 1.552(6) . ?
N02L C02P 1.326(7) . ?
N02L C02Z 1.297(9) . ?
C02M C03B 1.395(7) . ?
C02N H02N 0.9700 . ?
C02N H02O 0.9700 . ?
C02N C02W 1.548(6) . ?
C02O H02P 0.9300 . ?
C02P H02Q 0.9300 . ?
C02Q C02S 1.399(8) . ?
C02Q C02Z 1.393(10) . ?
C02Q C03C 1.463(10) . ?
C02R H02R 0.9700 . ?
C02R H02S 0.9700 . ?
C02R C02X 1.502(7) . ?
C02R C02Y 1.477(7) . ?
C02S H02T 0.9300 . ?
C02T H02U 0.9800 . ?
C02T C037 1.497(9) . ?
C02T C03E 1.529(8) . ?
C02U H02V 0.9700 . ?
C02U H02W 0.9700 . ?
C02U C03H 1.489(7) . ?
C02V H02X 0.9600 . ?
C02V H02Y 0.9600 . ?
C02V H 0.9600 . ?
C02W H02Z 0.9800 . ?
C02W C031 1.496(8) . ?
C02W C03A 1.475(9) . ?
C02X H02 0.9700 . ?
C02X HA 0.9700 . ?
C02X C034 1.471(8) . ?
C02Y H1 0.9700 . ?
C02Y HB 0.9700 . ?
C02Z H2 0.9300 . ?
N030 C039 1.337(7) . ?
N030 C03B 1.324(8) . ?
C031 H03A 0.9600 . ?
C031 H03B 0.9600 . ?
C031 H03C 0.9600 . ?
C032 H03D 0.9600 . ?
C032 H03E 0.9600 . ?
C032 H03F 0.9600 . ?
C033 H03G 0.9600 . ?
C033 H03H 0.9600 . ?
C033 H03I 0.9600 . ?
C033 C034 1.514(8) . ?
C034 H034 0.9800 . ?
C034 C03D 1.470(9) . ?
C035 H035 0.9800 . ?
C035 C036 1.562(8) . ?
C035 C03G 1.441(10) . ?
C035 C03K 1.547(10) . ?
C036 H03J 0.9700 . ?
C036 H03K 0.9700 . ?
C037 H03L 0.9600 . ?
C037 H03M 0.9600 . ?
C037 H03N 0.9600 . ?
C038 H03O 0.9600 . ?
C038 H03P 0.9600 . ?
C038 H03Q 0.9600 . ?
C039 H039 0.9300 . ?
C03A H03R 0.9600 . ?
C03A H03S 0.9600 . ?
C03A H03T 0.9600 . ?
C03B H03U 0.9300 . ?
C03D H03V 0.9600 . ?
C03D H03W 0.9600 . ?
C03D H03X 0.9600 . ?
C03E H03Y 0.9600 . ?
C03E HC 0.9600 . ?
C03E HD 0.9600 . ?
C03F H03Z 0.9600 . ?
C03F HE 0.9600 . ?
C03F HF 0.9600 . ?
C03F HG 0.9600 . ?
C03F HH 0.9600 . ?
C03F HI 0.9600 . ?
C03F C03L 1.613(15) . ?
C03F C1 1.60(2) . ?
C03G H03 0.9600 . ?
C03G HJ 0.9600 . ?
C03G HK 0.9600 . ?
C03H H3 0.9700 . ?
C03H HL 0.9700 . ?
C03H C03M 1.355(12) . ?
C03J H4 0.9600 . ?
C03J HM 0.9600 . ?
C03J HN 0.9600 . ?
C03K H5 0.9600 . ?
C03K HO 0.9600 . ?
C03K HP 0.9600 . ?
C03L H6 0.9800 . ?
C03L C03M 1.274(15) . ?
C03L C2 1.509(16) . ?
C03M H7 0.9300 . ?
C03M HQ 0.9300 . ?
C03M C1 1.425(15) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9800 . ?
C1 C2A 1.58(3) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00G O001 C01A 114.2(3) . . ?
C00V O002 C022 113.0(3) . . ?
C00W O003 C01U 116.0(3) . . ?
C028 O004 C01W 115.7(4) . . ?
C00X O005 C02U 112.0(3) . . ?
C016 O006 C02Y 121.9(3) . . ?
C02C O007 C02V 116.1(4) . . ?
C02E O008 C038 117.0(4) . . ?
C02D O00A C032 115.7(4) . . ?
C01T N00C C02O 115.5(4) . . ?
C01E N00D C025 116.5(4) . . ?
C00G C00F C00H 121.6(3) . . ?
C00O C00F C00G 117.0(4) . . ?
C00O C00F C00H 121.3(4) . . ?
O001 C00G C00F 118.1(3) . . ?
C00Q C00G O001 119.6(4) . . ?
C00Q C00G C00F 122.3(3) . . ?
C00F C00H H00A 108.8 . . ?
C00F C00H H00B 108.8 . . ?
C00F C00H C00P 113.8(4) . . ?
H00A C00H H00B 107.7 . . ?
C00P C00H H00A 108.8 . . ?
C00P C00H H00B 108.8 . . ?
C027 N00I C02A 116.8(4) . . ?
C00Y C00J C01P 122.6(4) . . ?
C01S C00J C00Y 119.3(4) . . ?
C01S C00J C01P 117.8(4) . . ?
C00X C00K C00S 121.6(3) . . ?
C00X C00K C015 118.5(4) . . ?
C015 C00K C00S 119.8(4) . . ?
C00M C00L H00L 119.3 . . ?
C00M C00L C017 121.3(3) . . ?
C017 C00L H00L 119.3 . . ?
C00L C00M C012 120.0(3) . . ?
C00L C00M C015 119.3(3) . . ?
C015 C00M C012 120.7(3) . . ?
C01N C00N C028 117.3(4) . . ?
C027 C00N C01N 118.7(4) . . ?
C027 C00N C028 123.9(4) . . ?
C00F C00O H00O 118.8 . . ?
C018 C00O C00F 122.5(4) . . ?
C018 C00O H00O 118.8 . . ?
C00V C00P C00H 121.2(3) . . ?
C00V C00P C01J 117.7(3) . . ?
C01J C00P C00H 121.1(3) . . ?
C00G C00Q C011 121.9(3) . . ?
C00G C00Q C01C 117.8(4) . . ?
C01C C00Q C011 120.2(4) . . ?
C00K C00S H00C 108.5 . . ?
C00K C00S H00D 108.5 . . ?
H00C C00S H00D 107.5 . . ?
C01H C00S C00K 114.9(4) . . ?
C01H C00S H00C 108.5 . . ?
C01H C00S H00D 108.5 . . ?
C00W C00T C01O 120.4(3) . . ?
C00Y C00T C00W 119.3(4) . . ?
C00Y C00T C01O 120.0(4) . . ?
C01F C00U C023 119.6(4) . . ?
C01J C00U C01F 118.8(3) . . ?
C01J C00U C023 121.5(4) . . ?
C00P C00V O002 118.8(3) . . ?
C019 C00V O002 119.1(3) . . ?
C019 C00V C00P 122.1(3) . . ?
O003 C00W C00T 118.9(4) . . ?
O003 C00W C010 118.9(4) . . ?
C00T C00W C010 121.8(4) . . ?
O005 C00X C00K 118.8(3) . . ?
O005 C00X C017 119.7(3) . . ?
C00K C00X C017 121.5(3) . . ?
C00J C00Y H00Y 119.8 . . ?
C00T C00Y C00J 120.3(4) . . ?
C00T C00Y H00Y 119.8 . . ?
C01E C00Z C01Z 118.3(4) . . ?
C01E C00Z C02D 119.0(4) . . ?
C01Z C00Z C02D 122.8(4) . . ?
C00W C010 C011 121.3(3) . . ?
C01S C010 C00W 116.6(4) . . ?
C01S C010 C011 122.0(4) . . ?
C00Q C011 C010 113.6(3) . . ?
C00Q C011 H01A 108.8 . . ?
C00Q C011 H01B 108.8 . . ?
C010 C011 H01A 108.8 . . ?
C010 C011 H01B 108.8 . . ?
H01A C011 H01B 107.7 . . ?
C014 C012 C00M 179.0(5) . . ?
C01M C013 C01X 120.9(5) . . ?
C01V C013 C01M 119.1(4) . . ?
C01V C013 C01X 120.0(5) . . ?
C012 C014 C01D 177.5(5) . . ?
C00K C015 H015 119.5 . . ?
C00M C015 C00K 121.0(4) . . ?
C00M C015 H015 119.5 . . ?
O006 C016 C01H 115.4(4) . . ?
O006 C016 C021 122.5(4) . . ?
C021 C016 C01H 121.8(4) . . ?
C00L C017 C01O 120.1(3) . . ?
C00X C017 C00L 118.2(3) . . ?
C00X C017 C01O 121.7(3) . . ?
C00O C018 C01C 119.0(4) . . ?
C00O C018 C01G 122.5(4) . . ?
C01C C018 C01G 118.4(4) . . ?
C00V C019 C01F 118.6(4) . . ?
C00V C019 C02B 121.0(3) . . ?
C01F C019 C02B 120.4(4) . . ?
O001 C01A H01C 108.8 . . ?
O001 C01A H01D 108.8 . . ?
O001 C01A C02H 113.6(4) . . ?
H01C C01A H01D 107.7 . . ?
C02H C01A H01C 108.8 . . ?
C02H C01A H01D 108.8 . . ?
C03C O01B C03J 108.1(8) . . ?
C00Q C01C H01E 119.5 . . ?
C018 C01C C00Q 121.1(4) . . ?
C018 C01C H01E 119.5 . . ?
C01Z C01D C014 122.9(3) . . ?
C025 C01D C014 119.8(3) . . ?
C025 C01D C01Z 117.3(3) . . ?
N00D C01E C00Z 124.5(4) . . ?
N00D C01E H01F 117.7 . . ?
C00Z C01E H01F 117.7 . . ?
C00U C01F C019 120.9(4) . . ?
C00U C01F H01G 119.5 . . ?
C019 C01F H01G 119.5 . . ?
C01L C01G C018 174.5(5) . . ?
C016 C01H C00S 121.3(4) . . ?
C016 C01H C01V 118.5(5) . . ?
C01V C01H C00S 120.2(4) . . ?
C01N C01I C01Q 121.1(4) . . ?
C01N C01I C02A 117.7(4) . . ?
C02A C01I C01Q 121.2(4) . . ?
C00P C01J H01J 119.1 . . ?
C00U C01J C00P 121.7(4) . . ?
C00U C01J H01J 119.1 . . ?
C020 C01K C02C 122.4(4) . . ?
C02O C01K C020 118.5(4) . . ?
C02O C01K C02C 119.1(4) . . ?
C01G C01L C024 177.3(5) . . ?
C013 C01M H01M 119.2 . . ?
C013 C01M C021 121.6(5) . . ?
C021 C01M H01M 119.2 . . ?
C00N C01N H01N 120.5 . . ?
C01I C01N C00N 119.0(4) . . ?
C01I C01N H01N 120.5 . . ?
C00T C01O C017 111.5(3) . . ?
C00T C01O H01H 109.3 . . ?
C00T C01O H01I 109.3 . . ?
C017 C01O H01H 109.3 . . ?
C017 C01O H01I 109.3 . . ?
H01H C01O H01I 108.0 . . ?
C01Y C01P C00J 171.4(5) . . ?
C023 C01Q C01I 179.6(5) . . ?
C026 C01R H01R 120.7 . . ?
C02M C01R H01R 120.7 . . ?
C02M C01R C026 118.6(4) . . ?
C00J C01S C010 122.6(4) . . ?
C00J C01S H01S 118.7 . . ?
C010 C01S H01S 118.7 . . ?
N00C C01T H01T 117.6 . . ?
N00C C01T C024 124.8(4) . . ?
C024 C01T H01T 117.6 . . ?
O003 C01U H01K 110.2 . . ?
O003 C01U H01L 110.2 . . ?
O003 C01U C029 107.4(3) . . ?
H01K C01U H01L 108.5 . . ?
C029 C01U H01K 110.2 . . ?
C029 C01U H01L 110.2 . . ?
C013 C01V C01H 121.0(5) . . ?
C013 C01V H01V 119.5 . . ?
C01H C01V H01V 119.5 . . ?
O004 C01W H01O 109.5 . . ?
O004 C01W H01P 109.5 . . ?
O004 C01W H01Q 109.5 . . ?
H01O C01W H01P 109.5 . . ?
H01O C01W H01Q 109.5 . . ?
H01P C01W H01Q 109.5 . . ?
C02J C01X C013 177.9(6) . . ?
C01P C01Y C02G 172.4(5) . . ?
C00Z C01Z H01Z 120.6 . . ?
C01D C01Z C00Z 118.8(4) . . ?
C01D C01Z H01Z 120.6 . . ?
C01K C020 H020 121.2 . . ?
C01K C020 C024 117.6(4) . . ?
C024 C020 H020 121.2 . . ?
C016 C021 C01M 118.0(5) . . ?
C016 C021 C02B 124.7(4) . . ?
C01M C021 C02B 117.3(5) . . ?
O002 C022 H02A 110.1 . . ?
O002 C022 H02B 110.1 . . ?
O002 C022 C02I 108.1(4) . . ?
H02A C022 H02B 108.4 . . ?
C02I C022 H02A 110.1 . . ?
C02I C022 H02B 110.1 . . ?
C01Q C023 C00U 177.6(4) . . ?
C01T C024 C01L 120.6(4) . . ?
C01T C024 C020 118.4(4) . . ?
C020 C024 C01L 120.9(4) . . ?
N00D C025 C01D 124.6(4) . . ?
N00D C025 H025 117.7 . . ?
C01D C025 H025 117.7 . . ?
C01R C026 C02E 121.7(4) . . ?
C01R C026 C039 118.3(5) . . ?
C039 C026 C02E 119.6(4) . . ?
N00I C027 C00N 123.8(4) . . ?
N00I C027 H027 118.1 . . ?
C00N C027 H027 118.1 . . ?
O004 C028 C00N 111.2(4) . . ?
O009 C028 O004 125.2(4) . . ?
O009 C028 C00N 123.6(4) . . ?
C01U C029 H02C 109.1 . . ?
C01U C029 H02D 109.1 . . ?
C01U C029 C02K 112.5(4) . . ?
H02C C029 H02D 107.8 . . ?
C02K C029 H02C 109.1 . . ?
C02K C029 H02D 109.1 . . ?
N00I C02A C01I 123.9(4) . . ?
N00I C02A H02E 118.0 . . ?
C01I C02A H02E 118.0 . . ?
C019 C02B C021 113.9(4) . . ?
C019 C02B H02F 108.8 . . ?
C019 C02B H02G 108.8 . . ?
C021 C02B H02F 108.8 . . ?
C021 C02B H02G 108.8 . . ?
H02F C02B H02G 107.7 . . ?
O007 C02C C01K 113.5(4) . . ?
O00R C02C O007 123.5(5) . . ?
O00R C02C C01K 122.9(5) . . ?
O00A C02D C00Z 112.4(4) . . ?
O00B C02D O00A 124.9(4) . . ?
O00B C02D C00Z 122.7(4) . . ?
O008 C02E C026 113.0(4) . . ?
O00E C02E O008 122.8(5) . . ?
O00E C02E C026 124.2(4) . . ?
C02P C02G C01Y 118.3(4) . . ?
C02S C02G C01Y 123.9(5) . . ?
C02S C02G C02P 117.7(5) . . ?
C01A C02H H02H 109.7 . . ?
C01A C02H H02I 109.7 . . ?
C01A C02H C036 109.7(4) . . ?
H02H C02H H02I 108.2 . . ?
C036 C02H H02H 109.7 . . ?
C036 C02H H02I 109.7 . . ?
C022 C02I H02J 108.9 . . ?
C022 C02I H02K 108.9 . . ?
H02J C02I H02K 107.7 . . ?
C02N C02I C022 113.4(4) . . ?
C02N C02I H02J 108.9 . . ?
C02N C02I H02K 108.9 . . ?
C01X C02J C02M 175.4(6) . . ?
C029 C02K H02L 108.6 . . ?
C029 C02K H02M 108.6 . . ?
C029 C02K C02T 114.6(4) . . ?
H02L C02K H02M 107.6 . . ?
C02T C02K H02L 108.6 . . ?
C02T C02K H02M 108.6 . . ?
C02Z N02L C02P 116.8(7) . . ?
C01R C02M C02J 120.2(4) . . ?
C01R C02M C03B 117.9(4) . . ?
C03B C02M C02J 121.6(5) . . ?
C02I C02N H02N 108.9 . . ?
C02I C02N H02O 108.9 . . ?
C02I C02N C02W 113.3(5) . . ?
H02N C02N H02O 107.7 . . ?
C02W C02N H02N 108.9 . . ?
C02W C02N H02O 108.9 . . ?
N00C C02O C01K 125.1(4) . . ?
N00C C02O H02P 117.5 . . ?
C01K C02O H02P 117.5 . . ?
C02G C02P H02Q 117.8 . . ?
N02L C02P C02G 124.4(6) . . ?
N02L C02P H02Q 117.8 . . ?
C02S C02Q C03C 123.8(9) . . ?
C02Z C02Q C02S 118.3(6) . . ?
C02Z C02Q C03C 117.9(8) . . ?
H02R C02R H02S 107.6 . . ?
C02X C02R H02R 108.6 . . ?
C02X C02R H02S 108.6 . . ?
C02Y C02R H02R 108.6 . . ?
C02Y C02R H02S 108.6 . . ?
C02Y C02R C02X 114.6(5) . . ?
C02G C02S C02Q 117.6(6) . . ?
C02G C02S H02T 121.2 . . ?
C02Q C02S H02T 121.2 . . ?
C02K C02T H02U 108.0 . . ?
C037 C02T C02K 112.6(5) . . ?
C037 C02T H02U 108.0 . . ?
C037 C02T C03E 109.7(5) . . ?
C03E C02T C02K 110.5(4) . . ?
C03E C02T H02U 108.0 . . ?
O005 C02U H02V 110.1 . . ?
O005 C02U H02W 110.1 . . ?
O005 C02U C03H 107.8(5) . . ?
H02V C02U H02W 108.5 . . ?
C03H C02U H02V 110.1 . . ?
C03H C02U H02W 110.1 . . ?
O007 C02V H02X 109.5 . . ?
O007 C02V H02Y 109.5 . . ?
O007 C02V H 109.5 . . ?
H02X C02V H02Y 109.5 . . ?
H02X C02V H 109.5 . . ?
H02Y C02V H 109.5 . . ?
C02N C02W H02Z 107.4 . . ?
C031 C02W C02N 112.2(4) . . ?
C031 C02W H02Z 107.4 . . ?
C03A C02W C02N 110.8(5) . . ?
C03A C02W H02Z 107.4 . . ?
C03A C02W C031 111.3(6) . . ?
C02R C02X H02 107.5 . . ?
C02R C02X HA 107.5 . . ?
H02 C02X HA 107.0 . . ?
C034 C02X C02R 119.2(5) . . ?
C034 C02X H02 107.5 . . ?
C034 C02X HA 107.5 . . ?
O006 C02Y C02R 114.6(4) . . ?
O006 C02Y H1 108.6 . . ?
O006 C02Y HB 108.6 . . ?
C02R C02Y H1 108.6 . . ?
C02R C02Y HB 108.6 . . ?
H1 C02Y HB 107.6 . . ?
N02L C02Z C02Q 125.1(6) . . ?
N02L C02Z H2 117.4 . . ?
C02Q C02Z H2 117.4 . . ?
C03B N030 C039 116.2(5) . . ?
C02W C031 H03A 109.5 . . ?
C02W C031 H03B 109.5 . . ?
C02W C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
O00A C032 H03D 109.5 . . ?
O00A C032 H03E 109.5 . . ?
O00A C032 H03F 109.5 . . ?
H03D C032 H03E 109.5 . . ?
H03D C032 H03F 109.5 . . ?
H03E C032 H03F 109.5 . . ?
H03G C033 H03H 109.5 . . ?
H03G C033 H03I 109.5 . . ?
H03H C033 H03I 109.5 . . ?
C034 C033 H03G 109.5 . . ?
C034 C033 H03H 109.5 . . ?
C034 C033 H03I 109.5 . . ?
C02X C034 C033 113.3(6) . . ?
C02X C034 H034 104.2 . . ?
C033 C034 H034 104.2 . . ?
C03D C034 C02X 116.7(6) . . ?
C03D C034 C033 112.4(5) . . ?
C03D C034 H034 104.2 . . ?
C036 C035 H035 109.2 . . ?
C03G C035 H035 109.2 . . ?
C03G C035 C036 111.8(6) . . ?
C03G C035 C03K 110.4(6) . . ?
C03K C035 H035 109.2 . . ?
C03K C035 C036 107.1(6) . . ?
C02H C036 C035 115.6(5) . . ?
C02H C036 H03J 108.4 . . ?
C02H C036 H03K 108.4 . . ?
C035 C036 H03J 108.4 . . ?
C035 C036 H03K 108.4 . . ?
H03J C036 H03K 107.4 . . ?
C02T C037 H03L 109.5 . . ?
C02T C037 H03M 109.5 . . ?
C02T C037 H03N 109.5 . . ?
H03L C037 H03M 109.5 . . ?
H03L C037 H03N 109.5 . . ?
H03M C037 H03N 109.5 . . ?
O008 C038 H03O 109.5 . . ?
O008 C038 H03P 109.5 . . ?
O008 C038 H03Q 109.5 . . ?
H03O C038 H03P 109.5 . . ?
H03O C038 H03Q 109.5 . . ?
H03P C038 H03Q 109.5 . . ?
C026 C039 H039 117.9 . . ?
N030 C039 C026 124.2(5) . . ?
N030 C039 H039 117.9 . . ?
C02W C03A H03R 109.5 . . ?
C02W C03A H03S 109.5 . . ?
C02W C03A H03T 109.5 . . ?
H03R C03A H03S 109.5 . . ?
H03R C03A H03T 109.5 . . ?
H03S C03A H03T 109.5 . . ?
C02M C03B H03U 117.7 . . ?
N030 C03B C02M 124.7(6) . . ?
N030 C03B H03U 117.7 . . ?
O01B C03C C02Q 114.5(9) . . ?
O02F C03C O01B 121.1(9) . . ?
O02F C03C C02Q 124.4(13) . . ?
C034 C03D H03V 109.5 . . ?
C034 C03D H03W 109.5 . . ?
C034 C03D H03X 109.5 . . ?
H03V C03D H03W 109.5 . . ?
H03V C03D H03X 109.5 . . ?
H03W C03D H03X 109.5 . . ?
C02T C03E H03Y 109.5 . . ?
C02T C03E HC 109.5 . . ?
C02T C03E HD 109.5 . . ?
H03Y C03E HC 109.5 . . ?
H03Y C03E HD 109.5 . . ?
HC C03E HD 109.5 . . ?
H03Z C03F HE 109.5 . . ?
H03Z C03F HF 109.5 . . ?
HE C03F HF 109.5 . . ?
HG C03F HH 109.5 . . ?
HG C03F HI 109.5 . . ?
HH C03F HI 109.5 . . ?
C03L C03F H03Z 109.5 . . ?
C03L C03F HE 109.5 . . ?
C03L C03F HF 109.5 . . ?
C1 C03F HG 109.5 . . ?
C1 C03F HH 109.5 . . ?
C1 C03F HI 109.5 . . ?
C035 C03G H03 109.5 . . ?
C035 C03G HJ 109.5 . . ?
C035 C03G HK 109.5 . . ?
H03 C03G HJ 109.5 . . ?
H03 C03G HK 109.5 . . ?
HJ C03G HK 109.5 . . ?
C02U C03H H3 106.7 . . ?
C02U C03H HL 106.7 . . ?
H3 C03H HL 106.6 . . ?
C03M C03H C02U 122.4(9) . . ?
C03M C03H H3 106.7 . . ?
C03M C03H HL 106.7 . . ?
O01B C03J H4 109.5 . . ?
O01B C03J HM 109.5 . . ?
O01B C03J HN 109.5 . . ?
H4 C03J HM 109.5 . . ?
H4 C03J HN 109.5 . . ?
HM C03J HN 109.5 . . ?
C035 C03K H5 109.5 . . ?
C035 C03K HO 109.5 . . ?
C035 C03K HP 109.5 . . ?
H5 C03K HO 109.5 . . ?
H5 C03K HP 109.5 . . ?
HO C03K HP 109.5 . . ?
C03F C03L H6 110.2 . . ?
C03M C03L C03F 113.7(8) . . ?
C03M C03L H6 110.2 . . ?
C03M C03L C2 112.4(13) . . ?
C2 C03L C03F 99.8(10) . . ?
C2 C03L H6 110.2 . . ?
C03H C03M H7 119.8 . . ?
C03H C03M HQ 112.7 . . ?
C03H C03M C1 134.6(14) . . ?
C03L C03M C03H 120.5(12) . . ?
C03L C03M H7 119.8 . . ?
C1 C03M HQ 112.7 . . ?
C03L C2 H2A 109.5 . . ?
C03L C2 H2B 109.5 . . ?
C03L C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C03F C1 H1A 94.2 . . ?
C03M C1 C03F 106.3(15) . . ?
C03M C1 H1A 94.2 . . ?
C03M C1 C2A 126.7(18) . . ?
C2A C1 C03F 125.4(12) . . ?
C2A C1 H1A 94.2 . . ?
C1 C2A H2AA 109.5 . . ?
C1 C2A H2AB 109.5 . . ?
C1 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 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 C00Q C011 6.0(5) . . . . ?
O001 C00G C00Q C01C -176.2(3) . . . . ?
O001 C01A C02H C036 175.3(4) . . . . ?
O002 C00V C019 C01F 178.3(4) . . . . ?
O002 C00V C019 C02B 0.5(7) . . . . ?
O002 C022 C02I C02N -66.4(5) . . . . ?
O003 C00W C010 C011 4.3(5) . . . . ?
O003 C00W C010 C01S -172.4(3) . . . . ?
O003 C01U C029 C02K -175.0(4) . . . . ?
O005 C00X C017 C00L 177.0(4) . . . . ?
O005 C00X C017 C01O -2.6(7) . . . . ?
O005 C02U C03H C03M 174.4(9) . . . . ?
O006 C016 C01H C00S 9.8(5) . . . . ?
O006 C016 C01H C01V -172.1(3) . . . . ?
O006 C016 C021 C01M 172.3(3) . . . . ?
O006 C016 C021 C02B -8.7(6) . . . . ?
N00C C01T C024 C01L 177.5(5) . . . . ?
N00C C01T C024 C020 0.9(8) . . . . ?
C00F C00G C00Q C011 -172.8(3) . . . . ?
C00F C00G C00Q C01C 5.0(6) . . . . ?
C00F C00H C00P C00V 121.1(4) . . . . ?
C00F C00H C00P C01J -58.8(5) . . . . ?
C00F C00O C018 C01C 1.3(6) . . . . ?
C00F C00O C018 C01G 176.9(4) . . . . ?
C00G O001 C01A C02H -89.5(5) . . . . ?
C00G C00F C00H C00P -68.7(4) . . . . ?
C00G C00F C00O C018 -2.0(6) . . . . ?
C00G C00Q C011 C010 105.0(4) . . . . ?
C00G C00Q C01C C018 -5.7(6) . . . . ?
C00H C00F C00G O001 -3.3(5) . . . . ?
C00H C00F C00G C00Q 175.6(4) . . . . ?
C00H C00F C00O C018 -178.9(4) . . . . ?
C00H C00P C00V O002 1.5(6) . . . . ?
C00H C00P C00V C019 -176.0(4) . . . . ?
C00H C00P C01J C00U 179.4(4) . . . . ?
C00K C00S C01H C016 -69.8(5) . . . . ?
C00K C00S C01H C01V 112.2(4) . . . . ?
C00K C00X C017 C00L -4.5(7) . . . . ?
C00K C00X C017 C01O 175.9(4) . . . . ?
C00L C00M C015 C00K -2.0(7) . . . . ?
C00L C017 C01O C00T 64.3(5) . . . . ?
C00M C00L C017 C00X 0.4(7) . . . . ?
C00M C00L C017 C01O 180.0(4) . . . . ?
C00O C00F C00G O001 179.9(3) . . . . ?
C00O C00F C00G C00Q -1.2(6) . . . . ?
C00O C00F C00H C00P 108.0(4) . . . . ?
C00O C018 C01C C00Q 2.7(6) . . . . ?
C00P C00V C019 C01F -4.2(7) . . . . ?
C00P C00V C019 C02B 178.0(4) . . . . ?
C00S C00K C00X O005 2.4(7) . . . . ?
C00S C00K C00X C017 -176.1(4) . . . . ?
C00S C00K C015 C00M 179.4(4) . . . . ?
C00S C01H C01V C013 177.0(3) . . . . ?
C00T C00W C010 C011 177.7(3) . . . . ?
C00T C00W C010 C01S 1.0(5) . . . . ?
C00V O002 C022 C02I -178.8(4) . . . . ?
C00V C00P C01J C00U -0.5(6) . . . . ?
C00V C019 C01F C00U 1.0(7) . . . . ?
C00V C019 C02B C021 -141.4(5) . . . . ?
C00W O003 C01U C029 179.6(4) . . . . ?
C00W C00T C00Y C00J -2.4(6) . . . . ?
C00W C00T C01O C017 89.3(4) . . . . ?
C00W C010 C011 C00Q -132.5(4) . . . . ?
C00W C010 C01S C00J -0.3(6) . . . . ?
C00X O005 C02U C03H -165.2(5) . . . . ?
C00X C00K C00S C01H 134.2(4) . . . . ?
C00X C00K C015 C00M -2.0(7) . . . . ?
C00X C017 C01O C00T -116.1(5) . . . . ?
C00Y C00J C01S C010 -1.7(6) . . . . ?
C00Y C00T C00W O003 173.7(3) . . . . ?
C00Y C00T C00W C010 0.4(6) . . . . ?
C00Y C00T C01O C017 -83.5(5) . . . . ?
C011 C00Q C01C C018 172.2(4) . . . . ?
C011 C010 C01S C00J -177.0(4) . . . . ?
C012 C00M C015 C00K 175.4(4) . . . . ?
C013 C01M C021 C016 0.0(6) . . . . ?
C013 C01M C021 C02B -179.2(4) . . . . ?
C014 C01D C01Z C00Z 179.6(4) . . . . ?
C014 C01D C025 N00D -179.6(4) . . . . ?
C015 C00K C00S C01H -47.2(6) . . . . ?
C015 C00K C00X O005 -176.2(4) . . . . ?
C015 C00K C00X C017 5.3(7) . . . . ?
C016 O006 C02Y C02R 55.6(7) . . . . ?
C016 C01H C01V C013 -1.1(6) . . . . ?
C016 C021 C02B C019 63.8(6) . . . . ?
C017 C00L C00M C012 -174.6(4) . . . . ?
C017 C00L C00M C015 2.8(7) . . . . ?
C01A O001 C00G C00F -78.4(4) . . . . ?
C01A O001 C00G C00Q 102.8(4) . . . . ?
C01A C02H C036 C035 -178.4(5) . . . . ?
C01C C00Q C011 C010 -72.8(4) . . . . ?
C01E N00D C025 C01D 0.1(7) . . . . ?
C01E C00Z C01Z C01D -0.1(7) . . . . ?
C01E C00Z C02D O00A 171.4(4) . . . . ?
C01E C00Z C02D O00B -8.6(7) . . . . ?
C01F C00U C01J C00P -2.5(7) . . . . ?
C01F C019 C02B C021 40.8(6) . . . . ?
C01G C018 C01C C00Q -173.1(4) . . . . ?
C01H C016 C021 C01M -1.6(6) . . . . ?
C01H C016 C021 C02B 177.4(4) . . . . ?
C01J C00P C00V O002 -178.6(4) . . . . ?
C01J C00P C00V C019 3.9(6) . . . . ?
C01J C00U C01F C019 2.2(7) . . . . ?
C01K C020 C024 C01L -178.5(4) . . . . ?
C01K C020 C024 C01T -2.0(7) . . . . ?
C01M C013 C01V C01H -0.5(6) . . . . ?
C01M C021 C02B C019 -117.1(4) . . . . ?
C01N C00N C027 N00I -0.9(7) . . . . ?
C01N C00N C028 O004 166.9(3) . . . . ?
C01N C00N C028 O009 -11.4(6) . . . . ?
C01N C01I C02A N00I -1.3(7) . . . . ?
C01O C00T C00W O003 0.9(5) . . . . ?
C01O C00T C00W C010 -172.5(3) . . . . ?
C01O C00T C00Y C00J 170.5(3) . . . . ?
C01P C00J C00Y C00T -170.3(4) . . . . ?
C01P C00J C01S C010 172.0(3) . . . . ?
C01Q C01I C01N C00N -179.3(4) . . . . ?
C01Q C01I C02A N00I 177.9(4) . . . . ?
C01R C026 C02E O008 -5.1(7) . . . . ?
C01R C026 C02E O00E 174.0(5) . . . . ?
C01R C026 C039 N030 -0.2(12) . . . . ?
C01R C02M C03B N030 1.2(13) . . . . ?
C01S C00J C00Y C00T 3.1(6) . . . . ?
C01S C010 C011 C00Q 44.0(5) . . . . ?
C01T N00C C02O C01K -0.3(8) . . . . ?
C01U O003 C00W C00T 101.3(4) . . . . ?
C01U O003 C00W C010 -85.2(5) . . . . ?
C01U C029 C02K C02T 180.0(5) . . . . ?
C01V C013 C01M C021 1.1(6) . . . . ?
C01W O004 C028 O009 5.9(6) . . . . ?
C01W O004 C028 C00N -172.4(3) . . . . ?
C01X C013 C01M C021 -179.2(4) . . . . ?
C01X C013 C01V C01H 179.8(4) . . . . ?
C01Y C02G C02P N02L -176.8(4) . . . . ?
C01Y C02G C02S C02Q 177.2(4) . . . . ?
C01Z C00Z C01E N00D 0.3(7) . . . . ?
C01Z C00Z C02D O00A -9.3(7) . . . . ?
C01Z C00Z C02D O00B 170.7(5) . . . . ?
C01Z C01D C025 N00D 0.2(7) . . . . ?
C020 C01K C02C O007 9.0(8) . . . . ?
C020 C01K C02C O00R -170.5(6) . . . . ?
C020 C01K C02O N00C -0.9(8) . . . . ?
C021 C016 C01H C00S -175.8(3) . . . . ?
C021 C016 C01H C01V 2.2(6) . . . . ?
C022 O002 C00V C00P 94.6(4) . . . . ?
C022 O002 C00V C019 -87.8(5) . . . . ?
C022 C02I C02N C02W 178.0(5) . . . . ?
C023 C00U C01F C019 179.7(4) . . . . ?
C023 C00U C01J C00P -179.9(4) . . . . ?
C025 N00D C01E C00Z -0.3(7) . . . . ?
C025 C01D C01Z C00Z -0.2(7) . . . . ?
C026 C01R C02M C02J 173.7(5) . . . . ?
C026 C01R C02M C03B -0.4(9) . . . . ?
C027 N00I C02A C01I 1.5(7) . . . . ?
C027 C00N C01N C01I 1.1(6) . . . . ?
C027 C00N C028 O004 -11.8(6) . . . . ?
C027 C00N C028 O009 169.9(5) . . . . ?
C028 C00N C01N C01I -177.6(4) . . . . ?
C028 C00N C027 N00I 177.8(4) . . . . ?
C029 C02K C02T C037 69.6(7) . . . . ?
C029 C02K C02T C03E -167.4(6) . . . . ?
C02A N00I C027 C00N -0.4(7) . . . . ?
C02A C01I C01N C00N -0.1(6) . . . . ?
C02B C019 C01F C00U 178.8(4) . . . . ?
C02C C01K C020 C024 178.9(5) . . . . ?
C02C C01K C02O N00C -177.9(5) . . . . ?
C02D C00Z C01E N00D 179.6(5) . . . . ?
C02D C00Z C01Z C01D -179.3(4) . . . . ?
C02E C026 C039 N030 172.9(8) . . . . ?
C02I C02N C02W C031 -71.3(7) . . . . ?
C02I C02N C02W C03A 163.6(6) . . . . ?
C02J C02M C03B N030 -172.8(8) . . . . ?
C02M C01R C026 C02E -173.0(5) . . . . ?
C02M C01R C026 C039 -0.1(8) . . . . ?
C02O N00C C01T C024 0.2(8) . . . . ?
C02O C01K C020 C024 2.0(7) . . . . ?
C02O C01K C02C O007 -174.1(5) . . . . ?
C02O C01K C02C O00R 6.4(9) . . . . ?
C02P C02G C02S C02Q -0.8(6) . . . . ?
C02P N02L C02Z C02Q -1.4(9) . . . . ?
C02R C02X C034 C033 177.6(5) . . . . ?
C02R C02X C034 C03D -49.4(10) . . . . ?
C02S C02G C02P N02L 1.3(7) . . . . ?
C02S C02Q C02Z N02L 1.9(9) . . . . ?
C02S C02Q C03C O01B 5.4(10) . . . . ?
C02S C02Q C03C O02F -173.1(6) . . . . ?
C02U O005 C00X C00K 86.9(5) . . . . ?
C02U O005 C00X C017 -94.6(5) . . . . ?
C02U C03H C03M C03L -53.0(16) . . . . ?
C02U C03H C03M C1 -128.8(16) . . . . ?
C02V O007 C02C O00R 3.2(9) . . . . ?
C02V O007 C02C C01K -176.3(5) . . . . ?
C02X C02R C02Y O006 -177.6(5) . . . . ?
C02Y O006 C016 C01H -118.2(5) . . . . ?
C02Y O006 C016 C021 67.5(6) . . . . ?
C02Y C02R C02X C034 -173.3(6) . . . . ?
C02Z N02L C02P C02G -0.2(8) . . . . ?
C02Z C02Q C02S C02G -0.6(7) . . . . ?
C02Z C02Q C03C O01B -175.7(6) . . . . ?
C02Z C02Q C03C O02F 5.8(10) . . . . ?
C032 O00A C02D O00B -1.5(8) . . . . ?
C032 O00A C02D C00Z 178.5(5) . . . . ?
C038 O008 C02E O00E -2.9(8) . . . . ?
C038 O008 C02E C026 176.3(5) . . . . ?
C039 C026 C02E O008 -178.0(6) . . . . ?
C039 C026 C02E O00E 1.1(9) . . . . ?
C039 N030 C03B C02M -1.4(14) . . . . ?
C03B N030 C039 C026 0.9(14) . . . . ?
C03C C02Q C02S C02G 178.3(5) . . . . ?
C03C C02Q C02Z N02L -177.2(6) . . . . ?
C03F C03L C03M C03H -171.8(10) . . . . ?
C03G C035 C036 C02H -64.3(8) . . . . ?
C03H C03M C1 C03F 147.1(15) . . . . ?
C03H C03M C1 C2A -19(3) . . . . ?
C03J O01B C03C O02F 2.5(11) . . . . ?
C03J O01B C03C C02Q -176.0(6) . . . . ?
C03K C035 C036 C02H 174.7(7) . . . . ?
C2 C03L C03M C03H -59.3(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 242.3 52.8 ?
2 0.217 0.861 0.365 11.3 0.0 ?
3 0.271 0.217 0.965 10.2 0.5 ?
4 0.354 0.372 0.470 11.4 0.0 ?
5 0.439 -0.027 0.681 10.0 0.0 ?
6 0.561 0.027 0.319 10.0 0.0 ?
7 0.646 0.628 0.530 11.4 0.0 ?
8 0.729 0.783 0.035 10.2 0.5 ?
9 0.783 0.139 0.635 11.3 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'
