# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_exp_8277_auto
_database_code_depnum_ccdc_archive 'CCDC 2363143'
loop_
_audit_author_name
_audit_author_address
'Shiyong Peng'
;Wuyi University
China
;
_audit_update_record             
;
2024-07-01 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-06-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), 4(C45 H41 N O4)'
_chemical_formula_sum            'C182 H166 Cl6 N4 O16'
_chemical_formula_weight         2877.88
_chemical_absolute_configuration ?
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   18.3009(3)
_cell_length_b                   19.4720(2)
_cell_length_c                   43.4558(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.201(2)
_cell_angle_gamma                90
_cell_volume                     15485.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41960
_cell_measurement_temperature    264(50)
_cell_measurement_theta_max      74.7250
_cell_measurement_theta_min      3.4550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6064
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            94806
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.464
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      264(50)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -75.00   0.50    2.21    --  -48.30 169.00 -26.00   50
  2  ω    -85.00 -51.00   0.50    2.21    --  -48.30-169.00 -43.00   68
  3  ω    -67.00 -41.00   0.50    2.21    --  -48.30 115.00-170.00   52
  4  ω     90.00 115.00   0.50    2.21    --   48.30-169.00 -43.00   50
  5  ω     70.00  95.00   0.50    2.21    --   48.30 169.00 -26.00   50
  6  ω     27.00  87.00   0.50    2.21    --   48.30-115.00 100.00  120
  7  ω   -114.00 -89.00   0.50    8.83    --  -91.75-169.00 -43.00   50
  8  ω   -131.00 -84.00   0.50    8.83    --  -91.75-115.00 100.00   94
  9  ω   -106.00 -81.00   0.50    8.83    --  -91.75 169.00 -26.00   50
 10  ω    -76.00 -46.00   0.50    8.83    --  -91.75 115.00-170.00   60
 11  ω     85.00 110.00   0.50    8.83    --  109.14 169.00 -26.00   50
 12  ω     62.00 139.00   0.50    8.83    --  109.14-169.00 -43.00  154
 13  ω     78.00 104.00   0.50    8.83    --  109.14-115.00 100.00   52
 14  ω    101.00 161.00   0.50    8.83    --  109.14 115.00-170.00  120
 15  ω    -24.00  27.00   0.50    2.21    --  -48.30  19.00 120.00  102
 16  ω   -120.00 -33.00   0.50    2.21    --  -48.30 -57.00-150.00  174
 17  ω   -121.00 -31.00   0.50    2.21    --  -48.30 -77.00   0.00  180
 18  ω    -19.00  22.00   0.50    2.21    --   48.30 -19.00-150.00   82
 19  ω    -26.00  26.00   0.50    2.21    --   48.30 -19.00   0.00  104
 20  ω   -161.00 -88.00   0.50    8.83    --  -91.75 -19.00 150.00  146
 21  ω    -53.00 -22.00   0.50    8.83    --  -91.75 125.00-120.00   62
 22  ω   -163.00 -78.00   0.50    8.83    --  -91.75 -57.00 120.00  170
 23  ω    -56.00 -20.00   0.50    8.83    --  -91.75  57.00 -30.00   72
 24  ω   -130.00 -75.00   0.50    8.83    --  -91.75-125.00-180.00  110
 25  ω     98.00 170.00   0.50    8.83    --  109.14  19.00   0.00  144
 26  ω     39.00  65.00   0.50    8.83    --  109.14 -57.00 150.00   52
 27  ω     75.00 102.00   0.50    8.83    --  109.14 -99.00 120.00   54
 28  ω     50.00 108.00   0.50    8.83    --  109.14-108.00 124.50  116
 29  ω     60.00 109.00   0.50    8.83    --  109.14-125.00  30.00   98
 30  ω     41.00 100.00   0.50    8.83    --  109.14 -99.00 -60.00  118
 31  ω     37.00  62.00   0.50    8.83    --  109.14 -57.00 -30.00   50
 32  ω     37.00  62.00   0.50    8.83    --  109.14 -57.00  60.00   50
 33  ω    108.00 166.00   0.50    8.83    --  109.14  38.00  60.00  116
 34  ω     41.00  66.00   0.50    8.83    --  109.14 -57.00 -60.00   50
 35  ω     38.00  65.00   0.50    8.83    --  109.14 -57.00-180.00   54
 36  ω     41.00  66.00   0.50    8.83    --  109.14 -57.00  90.00   50
 37  ω     98.00 143.00   0.50    8.83    --  109.14 125.00 -30.00   90
 38  ω     59.00  91.00   0.50    8.83    --  109.14 -99.00 -30.00   64
 39  ω     49.00 106.00   0.50    8.83    --  109.14-125.00 -60.00  114
 40  ω     37.00  66.00   0.50    8.83    --  109.14 -57.00 120.00   58
 41  ω     82.00 109.00   0.50    8.83    --  109.14-125.00-150.00   54
 42  ω     40.00  65.00   0.50    8.83    --  109.14 -57.00   0.00   50
 43  ω     51.00  78.00   0.50    8.83    --  109.14-125.00-150.00   54
 44  ω     43.00 108.00   0.50    8.83    --  109.14-114.00  45.48  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0352908000
_diffrn_orient_matrix_UB_12      -0.0328222000
_diffrn_orient_matrix_UB_13      0.0286992000
_diffrn_orient_matrix_UB_21      0.0627979000
_diffrn_orient_matrix_UB_22      -0.0276564000
_diffrn_orient_matrix_UB_23      -0.0199926000
_diffrn_orient_matrix_UB_31      0.0435589000
_diffrn_orient_matrix_UB_32      0.0664387000
_diffrn_orient_matrix_UB_33      0.0058423000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.888
_reflns_Friedel_fraction_max     0.888
_reflns_number_gt                22670
_reflns_number_total             25804
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1654
_refine_ls_number_reflns         25804
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0941
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1815P)²+13.9616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2790
_refine_ls_wR_factor_ref         0.2854
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.88(4)
 0.12(4)
2. 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
3. Rigid bond restraints
 C051
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C051, O05R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C02B, C051
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O04S, C051
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C058, C05B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C05N) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C05I) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C05A) \\sim Ueq, Uanis(C058) \\sim Ueq, Uanis(C05B) \\sim Ueq,
Uanis(C05Q) \\sim Ueq, Uanis(C056) \\sim Ueq, Uanis(C04V) \\sim Ueq,
Uanis(C04R) \\sim Ueq, Uanis(C05C) \\sim Ueq, Uanis(C05P) \\sim Ueq,
Uanis(C05L) \\sim Ueq, Uanis(C04L) \\sim Ueq, Uanis(C052) \\sim Ueq,
Uanis(C05D) \\sim Ueq, Uanis(C059) \\sim Ueq, Uanis(C05O) \\sim Ueq,
Uanis(C057) \\sim Ueq, Uanis(C04W) \\sim Ueq, Uanis(C04Z) \\sim Ueq,
Uanis(C04D) \\sim Ueq, Uanis(C050) \\sim Ueq, Uanis(C045) \\sim Ueq,
Uanis(C02S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C05G) \\sim Ueq, Uanis(C05J) \\sim Ueq, Uanis(C05E) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C05E) \\sim Ueq, Uanis(C05J) \\sim Ueq, Uanis(C05G) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C053) \\sim Ueq, Uanis(C05E) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C053) \\sim Ueq, Uanis(C05E) \\sim Ueq, Uanis(C05J) \\sim Ueq,
Uanis(C05G) \\sim Ueq, Uanis(C04Q) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O04S) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O05R) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C051) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 C055(H055), C05K(H05)
5.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00Y(H00C,H00D), C016(H01B,H01C), C02C(H02A,H02B), C02F(H02F,
 H02G), C02J(H02C,H02D), C02T(H02N,H02Q), C02V(H02J,H02K), C033(H03M,H03N),
 C037(H03A,H03B), C038(H03R,H03S), C03F(H03T,H03U), C03J(H03C,H03D), C03T(H03E,
 H03F), C03U(H1,H), C046(H04E,H04G), C047(H04A,H04B), C04E(H04L,H04M), C04H(H6,
 HA), C04N(H04H,H04I)
5.c Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C01K(H01K), C00U(H00U), C025(H025), C02Y(H02Y), C044(H044),
 C04M(H04Y), C01W(H01W), C01Z(H01Z), C012(H012), C015(H015), C04A(H04J),
 C04X(H04X), C03G(H03G), C03K(H03K), C049(H049), C03H(H03H), C02O(H02O),
 C027(H027), C04K(H04K), C042(H042), C030(H030), C018(H018), C011(H011),
 C02W(H02W), C02U(H02U), C04C(H04C), C023(H023), C017(H017), C01A(H01A),
 C01L(H01L), C02M(H02M), C00W(H00W), C00R(H00R), C01O(H01O), C02H(H02H),
 C02P(H02P), C01U(H01U), C02X(H02X), C02Z(H02Z), C02E(H02E), C03P(H03P),
 C02G(H02I), C031(H031), C00X(H00X), C03D(H03I), C035(H035), C03A(H03J),
 C03X(H03X), C02L(H02L), C041(H041), C03E(H03L), C04W(H04W), C04Z(H04Z),
 C04D(H04D), C050(H050), C045(H045), C032(H032), C01E(H01E), C00N(H00N),
 C014(H014), C03V(H03V), C04O(H04O), C04P(H04P), C04F(H04F), C03Y(H03Y),
 C03L(H03W), C03O(H03O), C03Q(H03Q), C03S(H03Z), C02A(H02R), C04J(H04),
 C03I(H03), C03W(H2), C04G(H3), C04B(H4), C03B(H5), C029(H029), C052(H052),
 C05D(H05O), C059(H059), C05O(H05P), C057(H057), C048(H048), C04I(H7), C04L(H8),
  C04R(H9), C056(H056), C05Q(H05Q), C05B(H05D), C058(H058), C05A(H05F),
 C04Q(H04Q), C05G(H05G), C05J(H05J), C05E(H05E), C053(H053), C05C(H05R),
 C05L(H05V), C05P(H05Z)
5.d Fitted hexagon refined as free rotating group:
 C00F(C00P,C01K,C00M,C00U,C025), C00H(C02Y,C044,C04M,C01W,C01Z), C00J(C012,
 C015,C04A,C04X,C03G), C00L(C03K,C049,C03H,C02O,C027), C00S(C04K,C042,C01V,C030,
 C018), C00T(C011,C02W,C02U,C04C,C023), C00V(C017,C01A,C01M,C01L,C02M),
 C01D(C00R,C01O,C01Q,C02H,C02P), C01Y(C02X,C02Z,C00Z,C02E,C03P), C02I(C031,C00X,
 C01F,C03D,C035), C02R(C03A,C03X,C02L,C041,C03E), C02S(C04W,C04Z,C04D,C050,
 C045), C032(C01E,C022,C00N,C014,C01N), C034(C03V,C04O,C04P,C04F,C03Y),
 C03S(C02A,C02Q,C04J,C03I,C02K), C03W(C04G,C04B,C03B,C029,C01R), C03Z(C052,C05D,
 C059,C05O,C057), C04V(C056,C05Q,C05B,C058,C05A), C03M(C04Q,C05G,C05J,C05E,C053)
5.e Idealised Me refined as rotating group:
 C04T(H04N,H04R,H04S), C04Y(H04T,H04U,H04V), C05F(H05H,H05I,H05K), C05H(H05L,
 H05M,H05N), C05I(H05S,H05T,H05U), C05M(H05W,H05X,H05Y), C05N(H05A,H05B,H05C),
 C1(H1A,H1B,H1C)
;
_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
Cl3 Cl 0.7791(2) 1.2615(3) 0.51542(9) 0.1519(15) Uani 1 1 d . . . . .
Cl5 Cl 0.8686(2) 1.3102(2) 0.56615(11) 0.1485(13) Uani 1 1 d . . . . .
Cl4 Cl 0.8477(3) 1.1672(2) 0.55652(13) 0.173(2) Uani 1 1 d . . . . .
Cl Cl 0.6210(3) 0.5529(5) 0.43004(18) 0.222(3) Uani 1 1 d . . . . .
N005 N 0.5996(4) 0.6519(3) 0.56988(13) 0.0674(13) Uani 1 1 d . . . . .
Cl2 Cl 0.5296(4) 0.4984(6) 0.47902(14) 0.236(3) Uani 1 1 d . . . . .
O007 O 0.2959(4) 0.2364(4) 0.43872(19) 0.108(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5821(6) 0.4078(5) 0.4304(2) 0.282(5) Uani 1 1 d . . . . .
O009 O 0.5459(4) 0.9855(3) 0.56361(16) 0.0939(18) Uani 1 1 d . . . . .
N00A N 0.5370(4) 1.1680(3) 0.57756(15) 0.0710(14) Uani 1 1 d . . . . .
N00B N 0.2842(4) 0.4213(3) 0.42360(14) 0.0712(14) Uani 1 1 d . . . . .
N00C N 0.3457(3) -0.0938(3) 0.42018(15) 0.0713(14) Uani 1 1 d . . . . .
O00D O 0.5826(4) 1.3392(3) 0.57593(17) 0.0991(19) Uani 1 1 d . . . . .
C00E C 0.6313(5) 0.7268(4) 0.63054(17) 0.0700(17) Uani 1 1 d . . . . .
H00A H 0.613814 0.679931 0.632535 0.084 Uiso 1 1 calc R U . . .
H00B H 0.683155 0.729557 0.634963 0.084 Uiso 1 1 calc R U . . .
C00F C 0.5567(2) 1.2954(2) 0.69715(7) 0.0590(14) Uani 1 1 d G . . . .
C00P C 0.5134(3) 1.3478(2) 0.70897(9) 0.0693(17) Uani 1 1 d G . . . .
H00P H 0.486640 1.375722 0.695734 0.083 Uiso 1 1 calc R U . . .
C01K C 0.5101(3) 1.3583(2) 0.74057(9) 0.0742(19) Uani 1 1 d G . . . .
H01K H 0.481179 1.393337 0.748476 0.089 Uiso 1 1 calc R U . . .
C00M C 0.5501(2) 1.3165(2) 0.76035(7) 0.0557(13) Uani 1 1 d G . . . .
C00U C 0.5934(2) 1.2642(2) 0.74853(8) 0.0636(15) Uani 1 1 d G . . . .
H00U H 0.620140 1.236247 0.761765 0.076 Uiso 1 1 calc R U . . .
C025 C 0.5967(2) 1.2536(2) 0.71693(9) 0.0676(16) Uani 1 1 d G . . . .
H025 H 0.625600 1.218631 0.709022 0.081 Uiso 1 1 calc R U . . .
O00G O 0.6790(4) 1.2832(6) 0.59375(18) 0.121(3) Uani 1 1 d . . . . .
C00H C 0.3106(3) -0.1789(2) 0.22446(10) 0.0671(17) Uani 1 1 d G . . . .
C02Y C 0.3412(3) -0.2359(2) 0.21017(13) 0.084(2) Uani 1 1 d G . . . .
H02Y H 0.357673 -0.272706 0.221926 0.101 Uiso 1 1 calc R U . . .
C044 C 0.3470(4) -0.2379(3) 0.17830(13) 0.098(3) Uani 1 1 d G . . . .
H044 H 0.367401 -0.276038 0.168732 0.117 Uiso 1 1 calc R U . . .
C04M C 0.3223(4) -0.1829(4) 0.16072(10) 0.099(3) Uani 1 1 d G . . . .
H04Y H 0.326200 -0.184234 0.139397 0.119 Uiso 1 1 calc R U . . .
C01W C 0.2918(4) -0.1259(3) 0.17502(12) 0.098(3) Uani 1 1 d G . . . .
H01W H 0.275270 -0.089097 0.163258 0.118 Uiso 1 1 calc R U . . .
C01Z C 0.2860(3) -0.1239(2) 0.20689(13) 0.079(2) Uani 1 1 d G . . . .
H01Z H 0.265541 -0.085764 0.216452 0.094 Uiso 1 1 calc R U . . .
O00I O 0.7347(5) 0.7945(6) 0.59136(19) 0.128(3) Uani 1 1 d . . . . .
C00J C 0.5631(3) 1.0689(2) 0.78993(9) 0.0640(16) Uani 1 1 d G . . . .
C012 C 0.5386(3) 1.1278(2) 0.80473(11) 0.0722(18) Uani 1 1 d G . . . .
H012 H 0.519619 1.164100 0.793297 0.087 Uiso 1 1 calc R U . . .
C015 C 0.5424(3) 1.1325(2) 0.83661(11) 0.086(2) Uani 1 1 d G . . . .
H015 H 0.525994 1.171915 0.846511 0.103 Uiso 1 1 calc R U . . .
C04A C 0.5707(3) 1.0783(3) 0.85370(9) 0.087(2) Uani 1 1 d G . . . .
H04J H 0.573289 1.081423 0.875030 0.105 Uiso 1 1 calc R U . . .
C04X C 0.5953(3) 1.0194(3) 0.83890(12) 0.092(3) Uani 1 1 d G . . . .
H04X H 0.614209 0.983117 0.850335 0.110 Uiso 1 1 calc R U . . .
C03G C 0.5914(3) 1.0147(2) 0.80702(12) 0.083(2) Uani 1 1 d G . . . .
H03G H 0.607835 0.975300 0.797120 0.099 Uiso 1 1 calc R U . . .
O00K O 0.4541(4) 0.9690(4) 0.59491(17) 0.1020(19) Uani 1 1 d . . . . .
C00L C 0.3056(2) 0.5703(2) 0.20577(8) 0.0597(14) Uani 1 1 d G . . . .
C03K C 0.3615(2) 0.5425(3) 0.18812(11) 0.0752(19) Uani 1 1 d G . . . .
H03K H 0.400282 0.520049 0.197639 0.090 Uiso 1 1 calc R U . . .
C049 C 0.3593(3) 0.5483(3) 0.15625(10) 0.089(2) Uani 1 1 d G . . . .
H049 H 0.396730 0.529716 0.144443 0.107 Uiso 1 1 calc R U . . .
C03H C 0.3013(4) 0.5819(3) 0.14202(8) 0.096(3) Uani 1 1 d G . . . .
H03H H 0.299890 0.585728 0.120698 0.115 Uiso 1 1 calc R U . . .
C02O C 0.2454(3) 0.6096(3) 0.15967(11) 0.087(2) Uani 1 1 d G . . . .
H02O H 0.206600 0.632072 0.150149 0.105 Uiso 1 1 calc R U . . .
C027 C 0.2475(2) 0.6038(3) 0.19154(11) 0.0724(18) Uani 1 1 d G . . . .
H027 H 0.210151 0.622405 0.203344 0.087 Uiso 1 1 calc R U . . .
C00O C 0.6154(5) 1.2935(4) 0.59467(19) 0.0742(19) Uani 1 1 d . . . . .
C00Q C 0.5884(4) 0.7758(4) 0.64702(16) 0.0659(16) Uani 1 1 d . . . . .
C00S C 0.2989(3) 0.3027(3) 0.31148(9) 0.0676(17) Uani 1 1 d G . . . .
C04K C 0.3545(2) 0.2691(3) 0.29579(11) 0.081(2) Uani 1 1 d G . . . .
H04K H 0.389849 0.244691 0.306662 0.097 Uiso 1 1 calc R U . . .
C042 C 0.3572(3) 0.2719(2) 0.26385(11) 0.079(2) Uani 1 1 d G . . . .
H042 H 0.394406 0.249394 0.253358 0.094 Uiso 1 1 calc R U . . .
C01V C 0.3044(3) 0.3083(2) 0.24760(9) 0.0697(17) Uani 1 1 d G . . . .
C030 C 0.2488(2) 0.3419(2) 0.26329(11) 0.0739(18) Uani 1 1 d G . . . .
H030 H 0.213465 0.366290 0.252417 0.089 Uiso 1 1 calc R U . . .
C018 C 0.2461(2) 0.3391(2) 0.29523(11) 0.0736(18) Uani 1 1 d G . . . .
H018 H 0.208906 0.361589 0.305721 0.088 Uiso 1 1 calc R U . . .
C00T C 0.5580(2) 0.8184(2) 0.77806(8) 0.0591(14) Uani 1 1 d G . . . .
C011 C 0.4987(2) 0.8536(3) 0.79025(10) 0.0716(17) Uani 1 1 d G . . . .
H011 H 0.463370 0.872069 0.777221 0.086 Uiso 1 1 calc R U . . .
C02W C 0.4922(3) 0.8613(3) 0.82193(11) 0.083(2) Uani 1 1 d G . . . .
H02W H 0.452571 0.884903 0.830086 0.099 Uiso 1 1 calc R U . . .
C02U C 0.5450(3) 0.8338(3) 0.84141(8) 0.087(2) Uani 1 1 d G . . . .
H02U H 0.540700 0.838939 0.862597 0.105 Uiso 1 1 calc R U . . .
C04C C 0.6043(3) 0.7986(3) 0.82921(10) 0.090(2) Uani 1 1 d G . . . .
H04C H 0.639629 0.780139 0.842244 0.108 Uiso 1 1 calc R U . . .
C023 C 0.6108(2) 0.7909(3) 0.79754(11) 0.0723(18) Uani 1 1 d G . . . .
H023 H 0.650430 0.767304 0.789378 0.087 Uiso 1 1 calc R U . . .
C00V C 0.3102(3) 0.5454(2) 0.30393(8) 0.0656(16) Uani 1 1 d G . . . .
C017 C 0.3479(3) 0.4997(2) 0.28519(10) 0.0689(17) Uani 1 1 d G . . . .
H017 H 0.373583 0.463347 0.293883 0.083 Uiso 1 1 calc R U . . .
C01A C 0.3472(3) 0.5085(2) 0.25344(9) 0.0720(18) Uani 1 1 d G . . . .
H01A H 0.372375 0.477993 0.240901 0.086 Uiso 1 1 calc R U . . .
C01M C 0.3088(3) 0.5629(2) 0.24044(8) 0.0588(14) Uani 1 1 d G . . . .
C01L C 0.2711(3) 0.60856(19) 0.25919(10) 0.0698(17) Uani 1 1 d G . . . .
H01L H 0.245438 0.644958 0.250493 0.084 Uiso 1 1 calc R U . . .
C02M C 0.2718(3) 0.5998(2) 0.29093(9) 0.0719(18) Uani 1 1 d G . . . .
H02M H 0.246645 0.630314 0.303475 0.086 Uiso 1 1 calc R U . . .
C00W C 0.4816(4) 0.5937(4) 0.61469(19) 0.0731(18) Uani 1 1 d . . . . .
H00W H 0.443007 0.624393 0.616777 0.088 Uiso 1 1 calc R U . . .
C00Y C 0.5973(4) 1.2338(4) 0.64601(17) 0.0679(16) Uani 1 1 d . . . . .
H00C H 0.583537 1.186750 0.650501 0.081 Uiso 1 1 calc R U . . .
H00D H 0.649995 1.239166 0.646696 0.081 Uiso 1 1 calc R U . . .
O010 O 0.4788(5) 0.0543(6) 0.3973(2) 0.131(3) Uani 1 1 d . . . . .
O013 O 0.3259(4) 0.5932(4) 0.42576(17) 0.103(2) Uani 1 1 d . . . . .
C016 C 0.2545(4) 0.4703(4) 0.40150(17) 0.0667(16) Uani 1 1 d . . . . .
H01B H 0.220406 0.500067 0.412162 0.080 Uiso 1 1 calc R U . . .
H01C H 0.227029 0.445144 0.386061 0.080 Uiso 1 1 calc R U . . .
C019 C 0.5277(4) 0.5660(3) 0.63480(18) 0.0662(16) Uani 1 1 d . . . . .
C01B C 0.4496(5) -0.1397(5) 0.44979(17) 0.0773(19) Uani 1 1 d . . . . .
C01C C 0.5620(4) 1.2623(4) 0.61616(16) 0.0628(15) Uani 1 1 d . . . . .
C01D C 0.5361(2) 0.5695(2) 0.66861(8) 0.0642(16) Uani 1 1 d G . . . .
C00R C 0.4861(2) 0.6060(2) 0.68618(10) 0.0714(18) Uani 1 1 d G . . . .
H00R H 0.448704 0.630435 0.676579 0.086 Uiso 1 1 calc R U . . .
C01O C 0.4918(2) 0.6060(2) 0.71808(10) 0.0716(18) Uani 1 1 d G . . . .
H01O H 0.458266 0.630425 0.729829 0.086 Uiso 1 1 calc R U . . .
C01Q C 0.5476(3) 0.5695(2) 0.73242(8) 0.0622(15) Uani 1 1 d G . . . .
C02H C 0.5977(2) 0.5331(2) 0.71486(10) 0.0772(19) Uani 1 1 d G . . . .
H02H H 0.635032 0.508654 0.724455 0.093 Uiso 1 1 calc R U . . .
C02P C 0.5920(2) 0.5331(2) 0.68296(10) 0.0711(17) Uani 1 1 d G . . . .
H02P H 0.625471 0.508663 0.671206 0.085 Uiso 1 1 calc R U . . .
C01G C 0.6715(6) 0.7984(5) 0.5846(2) 0.088(2) Uani 1 1 d . . . . .
O01H O 0.6468(5) 0.8378(5) 0.5624(2) 0.136(3) Uani 1 1 d . . . . .
C01I C 0.5596(4) 1.2827(4) 0.66385(15) 0.0612(14) Uani 1 1 d . . . . .
C01J C 0.5450(4) 1.0514(4) 0.65770(18) 0.0678(16) Uani 1 1 d . . . . .
C01P C 0.4151(5) 0.0553(5) 0.4045(2) 0.089(2) Uani 1 1 d . . . . .
O01S O 0.3906(5) 0.0933(5) 0.4276(3) 0.140(4) Uani 1 1 d . . . . .
C01T C 0.3612(5) 0.5505(5) 0.4070(2) 0.083(2) Uani 1 1 d . . . . .
C01U C 0.4962(4) 1.0737(4) 0.63650(19) 0.0716(18) Uani 1 1 d . . . . .
H01U H 0.450371 1.093913 0.638134 0.086 Uiso 1 1 calc R U . . .
C01X C 0.5430(4) 1.0539(4) 0.60904(18) 0.0696(17) Uani 1 1 d . . . . .
C01Y C 0.5781(3) 0.7868(2) 0.68030(7) 0.0621(15) Uani 1 1 d G . . . .
C02X C 0.5360(3) 0.8410(2) 0.69119(9) 0.0759(19) Uani 1 1 d G . . . .
H02X H 0.512147 0.869964 0.677415 0.091 Uiso 1 1 calc R U . . .
C02Z C 0.5294(3) 0.8518(2) 0.72268(10) 0.0722(18) Uani 1 1 d G . . . .
H02Z H 0.501253 0.888039 0.729968 0.087 Uiso 1 1 calc R U . . .
C00Z C 0.5650(3) 0.8085(2) 0.74327(7) 0.0562(13) Uani 1 1 d G . . . .
C02E C 0.6071(3) 0.7543(2) 0.73238(9) 0.0689(17) Uani 1 1 d G . . . .
H02E H 0.630905 0.725362 0.746156 0.083 Uiso 1 1 calc R U . . .
C03P C 0.6136(3) 0.7435(2) 0.70089(9) 0.0692(16) Uani 1 1 d G . . . .
H03P H 0.641799 0.707285 0.693603 0.083 Uiso 1 1 calc R U . . .
C020 C 0.5083(4) 1.0000(4) 0.5885(2) 0.0758(19) Uani 1 1 d . . . . .
C021 C 0.6090(4) 0.7613(3) 0.60001(17) 0.0675(16) Uani 1 1 d . . . . .
C024 C 0.3103(4) 0.5346(3) 0.33756(18) 0.0640(15) Uani 1 1 d . . . . .
O026 O 0.2048(4) 0.2204(4) 0.40611(19) 0.113(2) Uani 1 1 d . . . . .
C028 C 0.2752(4) -0.1832(3) 0.35634(19) 0.0683(17) Uani 1 1 d . . . . .
C02B C 0.5144(5) 0.5571(4) 0.5869(2) 0.0837(18) Uani 1 1 d . U . . .
C02C C 0.5630(4) 0.7154(4) 0.57813(17) 0.0690(16) Uani 1 1 d . . . . .
H02A H 0.517008 0.704503 0.588001 0.083 Uiso 1 1 calc R U . . .
H02B H 0.552124 0.740979 0.559511 0.083 Uiso 1 1 calc R U . . .
O02D O 0.4250(4) 0.5413(6) 0.4082(2) 0.140(3) Uani 1 1 d . . . . .
C02F C 0.5065(4) 1.2186(3) 0.59884(18) 0.0671(16) Uani 1 1 d . . . . .
H02F H 0.476648 1.194607 0.613779 0.080 Uiso 1 1 calc R U . . .
H02G H 0.474517 1.248996 0.587313 0.080 Uiso 1 1 calc R U . . .
C02G C 0.5250(4) 1.3148(3) 0.63809(16) 0.0657(16) Uani 1 1 d . . . . .
H02I H 0.493479 1.351859 0.635508 0.079 Uiso 1 1 calc R U . . .
C02I C 0.5489(2) 1.0554(2) 0.69139(8) 0.0641(16) Uani 1 1 d G . . . .
C031 C 0.4977(2) 1.0933(2) 0.70775(10) 0.0706(17) Uani 1 1 d G . . . .
H031 H 0.460211 1.115875 0.697374 0.085 Uiso 1 1 calc R U . . .
C00X C 0.5025(2) 1.0974(2) 0.73963(10) 0.0684(17) Uani 1 1 d G . . . .
H00X H 0.468222 1.122745 0.750578 0.082 Uiso 1 1 calc R U . . .
C01F C 0.5585(3) 1.0637(2) 0.75515(8) 0.0641(16) Uani 1 1 d G . . . .
C03D C 0.6097(2) 1.0258(2) 0.73878(10) 0.0731(18) Uani 1 1 d G . . . .
H03I H 0.647153 1.003197 0.749164 0.088 Uiso 1 1 calc R U . . .
C035 C 0.6049(2) 1.0217(2) 0.70691(10) 0.0739(19) Uani 1 1 d G . . . .
H035 H 0.639143 0.996324 0.695961 0.089 Uiso 1 1 calc R U . . .
C02J C 0.5692(5) 0.5275(4) 0.6110(2) 0.0759(19) Uani 1 1 d . . . . .
H02C H 0.566910 0.478022 0.613285 0.091 Uiso 1 1 calc R U . . .
H02D H 0.619095 0.543100 0.608363 0.091 Uiso 1 1 calc R U . . .
C02N C 0.2595(5) 0.2510(4) 0.4131(2) 0.083(2) Uani 1 1 d . . . . .
C02R C 0.5449(2) 1.3260(2) 0.79523(8) 0.0572(14) Uani 1 1 d G . . . .
C03A C 0.4809(2) 1.3507(3) 0.80828(10) 0.0731(18) Uani 1 1 d G . . . .
H03J H 0.440999 1.361265 0.795818 0.088 Uiso 1 1 calc R U . . .
C03X C 0.4764(3) 1.3597(3) 0.83995(11) 0.082(2) Uani 1 1 d G . . . .
H03X H 0.433563 1.376282 0.848677 0.098 Uiso 1 1 calc R U . . .
C02L C 0.5360(3) 1.3440(3) 0.85857(8) 0.089(2) Uani 1 1 d G . . . .
H02L H 0.533039 1.350036 0.879757 0.107 Uiso 1 1 calc R U . . .
C041 C 0.6001(3) 1.3193(3) 0.84552(10) 0.085(2) Uani 1 1 d G . . . .
H041 H 0.639952 1.308776 0.857980 0.102 Uiso 1 1 calc R U . . .
C03E C 0.6045(2) 1.3103(3) 0.81385(11) 0.0720(18) Uani 1 1 d G . . . .
H03L H 0.647389 1.293760 0.805122 0.086 Uiso 1 1 calc R U . . .
C02S C 0.3075(3) 0.3114(3) 0.21267(11) 0.079(2) Uani 1 1 d G U . . .
C04W C 0.3375(4) 0.2579(3) 0.19568(16) 0.104(3) Uani 1 1 d G U . . .
H04W H 0.356796 0.219758 0.205686 0.124 Uiso 1 1 calc R U . . .
C04Z C 0.3385(5) 0.2615(4) 0.16374(16) 0.121(4) Uani 1 1 d G U . . .
H04Z H 0.358536 0.225693 0.152372 0.146 Uiso 1 1 calc R U . . .
C04D C 0.3096(5) 0.3185(5) 0.14879(11) 0.115(4) Uani 1 1 d G U . . .
H04D H 0.310294 0.320858 0.127419 0.138 Uiso 1 1 calc R U . . .
C050 C 0.2797(4) 0.3719(4) 0.16578(15) 0.115(3) Uani 1 1 d G U . . .
H050 H 0.260312 0.410088 0.155779 0.138 Uiso 1 1 calc R U . . .
C045 C 0.2786(3) 0.3684(3) 0.19772(15) 0.092(2) Uani 1 1 d G U . . .
H045 H 0.258572 0.404155 0.209092 0.111 Uiso 1 1 calc R U . . .
C02T C 0.3767(5) -0.0173(4) 0.35818(19) 0.0749(18) Uani 1 1 d . . . . .
H02N H 0.428503 -0.012883 0.353892 0.090 Uiso 1 1 calc R U . . .
H02Q H 0.361120 -0.064602 0.355886 0.090 Uiso 1 1 calc R U . . .
C02V C 0.5959(4) 1.0210(4) 0.6340(2) 0.0740(18) Uani 1 1 d . . . . .
H02J H 0.597076 0.971235 0.633844 0.089 Uiso 1 1 calc R U . . .
H02K H 0.644739 1.040300 0.634262 0.089 Uiso 1 1 calc R U . . .
C032 C 0.3435(2) -0.2159(2) 0.30958(11) 0.079(2) Uani 1 1 d G . . . .
H032 H 0.376066 -0.240386 0.321818 0.094 Uiso 1 1 calc R U . . .
C01E C 0.3520(2) -0.2151(2) 0.27781(11) 0.0751(19) Uani 1 1 d G . . . .
H01E H 0.390254 -0.239072 0.268791 0.090 Uiso 1 1 calc R U . . .
C022 C 0.3032(2) -0.1784(2) 0.25951(8) 0.0654(16) Uani 1 1 d G . . . .
C00N C 0.2460(2) -0.1425(2) 0.27298(10) 0.0681(16) Uani 1 1 d G . . . .
H00N H 0.213399 -0.118008 0.260742 0.082 Uiso 1 1 calc R U . . .
C014 C 0.2375(2) -0.1433(2) 0.30475(10) 0.0708(18) Uani 1 1 d G . . . .
H014 H 0.199210 -0.119321 0.313770 0.085 Uiso 1 1 calc R U . . .
C01N C 0.2862(3) -0.1800(2) 0.32305(8) 0.0677(17) Uani 1 1 d G . . . .
C033 C 0.5813(4) 1.1132(4) 0.59167(18) 0.0704(17) Uani 1 1 d . . . . .
H03M H 0.614929 1.134848 0.605973 0.085 Uiso 1 1 calc R U . . .
H03N H 0.610508 1.092796 0.575496 0.085 Uiso 1 1 calc R U . . .
C034 C 0.5531(3) 0.5677(2) 0.76769(9) 0.0699(17) Uani 1 1 d G . . . .
C03V C 0.5246(3) 0.6213(2) 0.78500(13) 0.0783(19) Uani 1 1 d G . . . .
H03V H 0.504337 0.659339 0.775208 0.094 Uiso 1 1 calc R U . . .
C04O C 0.5262(3) 0.6181(3) 0.81695(12) 0.095(3) Uani 1 1 d G . . . .
H04O H 0.507109 0.654017 0.828533 0.114 Uiso 1 1 calc R U . . .
C04P C 0.5564(4) 0.5613(4) 0.83159(9) 0.101(3) Uani 1 1 d G . . . .
H04P H 0.557543 0.559186 0.852969 0.121 Uiso 1 1 calc R U . . .
C04F C 0.5850(4) 0.5077(3) 0.81428(13) 0.108(4) Uani 1 1 d G . . . .
H04F H 0.605204 0.469676 0.824080 0.130 Uiso 1 1 calc R U . . .
C03Y C 0.5833(3) 0.5109(2) 0.78234(13) 0.084(2) Uani 1 1 d G . . . .
H03Y H 0.602432 0.474996 0.770755 0.101 Uiso 1 1 calc R U . . .
O036 O 0.1892(6) -0.2906(5) 0.4048(2) 0.148(4) Uani 1 1 d . . . . .
C037 C 0.5476(5) 0.6011(4) 0.56025(18) 0.0733(18) Uani 1 1 d . . . . .
H03A H 0.571120 0.570388 0.545764 0.088 Uiso 1 1 calc R U . . .
H03B H 0.507977 0.623928 0.549443 0.088 Uiso 1 1 calc R U . . .
C038 C 0.3162(5) -0.2208(4) 0.3816(2) 0.0745(18) Uani 1 1 d . . . . .
H03R H 0.366217 -0.205471 0.384377 0.089 Uiso 1 1 calc R U . . .
H03S H 0.313669 -0.270444 0.380028 0.089 Uiso 1 1 calc R U . . .
C039 C 0.3106(4) 0.5152(3) 0.38515(17) 0.0658(15) Uani 1 1 d . . . . .
C03C C 0.3543(5) 0.0148(4) 0.3893(2) 0.0744(18) Uani 1 1 d . . . . .
C03F C 0.3094(4) -0.0301(4) 0.4113(2) 0.0737(18) Uani 1 1 d . . . . .
H03T H 0.298705 -0.003799 0.429673 0.088 Uiso 1 1 calc R U . . .
H03U H 0.263197 -0.041225 0.401440 0.088 Uiso 1 1 calc R U . . .
C03J C 0.3309(5) 0.3666(4) 0.41107(19) 0.0736(18) Uani 1 1 d . . . . .
H03C H 0.359018 0.347574 0.428000 0.088 Uiso 1 1 calc R U . . .
H03D H 0.365282 0.387770 0.397061 0.088 Uiso 1 1 calc R U . . .
C03L C 0.2269(4) -0.1568(4) 0.3768(2) 0.0769(19) Uani 1 1 d . . . . .
H03W H 0.186473 -0.128352 0.374161 0.092 Uiso 1 1 calc R U . . .
C03N C 0.3331(4) 0.0295(4) 0.34139(19) 0.0693(17) Uani 1 1 d . . . . .
C03O C 0.5631(5) 0.8100(4) 0.62005(19) 0.0740(18) Uani 1 1 d . . . . .
H03O H 0.531733 0.846559 0.616166 0.089 Uiso 1 1 calc R U . . .
C03Q C 0.2483(4) 0.3235(4) 0.36554(19) 0.0720(18) Uani 1 1 d . . . . .
H03Q H 0.202522 0.343702 0.363384 0.086 Uiso 1 1 calc R U . . .
C03R C 0.2606(5) -0.1890(4) 0.4057(2) 0.078(2) Uani 1 1 d . . . . .
C03S C 0.3600(3) -0.0001(2) 0.28752(11) 0.0717(18) Uani 1 1 d G . . . .
H03Z H 0.391000 -0.034582 0.294630 0.086 Uiso 1 1 calc R U . . .
C02A C 0.3519(3) 0.0108(2) 0.25609(10) 0.0744(18) Uani 1 1 d G . . . .
H02R H 0.377479 -0.016279 0.242164 0.089 Uiso 1 1 calc R U . . .
C02Q C 0.3057(3) 0.0623(2) 0.24546(9) 0.0671(17) Uani 1 1 d G . . . .
C04J C 0.2675(3) 0.1028(2) 0.26627(12) 0.080(2) Uani 1 1 d G . . . .
H04 H 0.236558 0.137251 0.259157 0.096 Uiso 1 1 calc R U . . .
C03I C 0.2756(3) 0.0918(3) 0.29770(11) 0.087(2) Uani 1 1 d G . . . .
H03 H 0.250078 0.118948 0.311623 0.104 Uiso 1 1 calc R U . . .
C02K C 0.3219(3) 0.0404(2) 0.30833(9) 0.0674(17) Uani 1 1 d G . . . .
C03T C 0.3485(4) 0.4847(4) 0.35615(19) 0.0743(18) Uani 1 1 d . . . . .
H03E H 0.401218 0.490264 0.356120 0.089 Uiso 1 1 calc R U . . .
H03F H 0.334941 0.437567 0.351782 0.089 Uiso 1 1 calc R U . . .
C03U C 0.2951(5) -0.1462(4) 0.4311(2) 0.079(2) Uani 1 1 d . . . . .
H1 H 0.256550 -0.124015 0.442667 0.095 Uiso 1 1 calc R U . . .
H H 0.321041 -0.176603 0.445022 0.095 Uiso 1 1 calc R U . . .
C03W C 0.3535(2) 0.0553(3) 0.19070(13) 0.082(2) Uani 1 1 d G . . . .
H2 H 0.396897 0.037704 0.198624 0.098 Uiso 1 1 calc R U . . .
C04G C 0.3448(3) 0.0630(3) 0.15910(12) 0.096(3) Uani 1 1 d G . . . .
H3 H 0.382450 0.050603 0.145879 0.115 Uiso 1 1 calc R U . . .
C04B C 0.2800(4) 0.0893(3) 0.14725(10) 0.101(3) Uani 1 1 d G . . . .
H4 H 0.274196 0.094512 0.126107 0.121 Uiso 1 1 calc R U . . .
C03B C 0.2238(3) 0.1079(3) 0.16701(14) 0.086(2) Uani 1 1 d G . . . .
H5 H 0.180386 0.125523 0.159079 0.104 Uiso 1 1 calc R U . . .
C029 C 0.2324(2) 0.1002(3) 0.19861(13) 0.079(2) Uani 1 1 d G . . . .
H029 H 0.194831 0.112625 0.211825 0.094 Uiso 1 1 calc R U . . .
C01R C 0.2973(3) 0.0739(3) 0.21045(10) 0.0693(17) Uani 1 1 d G . . . .
C03Z C 0.4695(5) 1.2018(3) 0.53138(14) 0.097(3) Uani 1 1 d G . . . .
C052 C 0.5273(4) 1.2283(4) 0.51441(19) 0.119(4) Uani 1 1 d G U . . .
H052 H 0.574400 1.211721 0.517529 0.142 Uiso 1 1 calc R U . . .
C05D C 0.5146(6) 1.2795(4) 0.49276(19) 0.129(4) Uani 1 1 d G U . . .
H05O H 0.553281 1.297241 0.481405 0.155 Uiso 1 1 calc R U . . .
C059 C 0.4442(7) 1.3043(4) 0.48809(19) 0.146(5) Uani 1 1 d G U . . .
H059 H 0.435774 1.338592 0.473614 0.175 Uiso 1 1 calc R U . . .
C05O C 0.3865(5) 1.2778(5) 0.5051(2) 0.151(5) Uani 1 1 d G U . . .
H05P H 0.339387 1.294424 0.501946 0.181 Uiso 1 1 calc R U . . .
C057 C 0.3991(4) 1.2266(5) 0.5267(2) 0.121(4) Uani 1 1 d G U . . .
H057 H 0.360505 1.208904 0.538070 0.145 Uiso 1 1 calc R U . . .
C040 C 0.2940(4) 0.3057(4) 0.39383(18) 0.0686(16) Uani 1 1 d . . . . .
C043 C 0.2960(4) 0.3002(4) 0.3449(2) 0.0719(18) Uani 1 1 d . . . . .
C046 C 0.3485(5) 0.2741(4) 0.3693(2) 0.0774(19) Uani 1 1 d . . . . .
H04E H 0.396154 0.295868 0.368950 0.093 Uiso 1 1 calc R U . . .
H04G H 0.352645 0.224515 0.370194 0.093 Uiso 1 1 calc R U . . .
C047 C 0.6556(5) 0.6615(4) 0.5456(2) 0.083(2) Uani 1 1 d . . . . .
H04A H 0.631563 0.667108 0.525807 0.100 Uiso 1 1 calc R U . . .
H04B H 0.683360 0.702906 0.549795 0.100 Uiso 1 1 calc R U . . .
C048 C 0.2749(4) 0.5651(4) 0.36206(18) 0.0693(17) Uani 1 1 d . . . . .
H048 H 0.242283 0.601448 0.363894 0.083 Uiso 1 1 calc R U . . .
C04E C 0.4856(6) 1.1452(4) 0.5547(2) 0.089(2) Uani 1 1 d . . . . .
H04L H 0.440489 1.131596 0.564696 0.107 Uiso 1 1 calc R U . . .
H04M H 0.505127 1.105408 0.544149 0.107 Uiso 1 1 calc R U . . .
C04H C 0.4006(6) -0.0805(5) 0.4447(2) 0.088(2) Uani 1 1 d . . . . .
H6 H 0.429721 -0.040803 0.438990 0.106 Uiso 1 1 calc R U . . .
HA H 0.375592 -0.069730 0.463697 0.106 Uiso 1 1 calc R U . . .
C04I C 0.3065(5) 0.0637(3) 0.3689(2) 0.0757(19) Uani 1 1 d . . . . .
H7 H 0.274381 0.099608 0.372748 0.091 Uiso 1 1 calc R U . . .
C04L C 0.4568(7) -0.1709(7) 0.4788(3) 0.111(3) Uani 1 1 d . U . . .
H8 H 0.429718 -0.154987 0.495414 0.133 Uiso 1 1 calc R U . . .
C04N C 0.2303(6) 0.3980(5) 0.4465(2) 0.088(2) Uani 1 1 d . . . . .
H04H H 0.250454 0.360326 0.458394 0.106 Uiso 1 1 calc R U . . .
H04I H 0.186578 0.381833 0.436120 0.106 Uiso 1 1 calc R U . . .
C04R C 0.4908(5) -0.1655(6) 0.4264(3) 0.099(3) Uani 1 1 d . U . . .
H9 H 0.485841 -0.146372 0.406921 0.119 Uiso 1 1 calc R U . . .
O04S O 0.4535(6) 0.4509(6) 0.5844(2) 0.137(2) Uani 1 1 d . U . . .
C04T C 0.6295(9) 1.3754(6) 0.5538(3) 0.129(5) Uani 1 1 d . . . . .
H04N H 0.608638 1.419449 0.549117 0.194 Uiso 1 1 calc R U . . .
H04R H 0.633331 1.348846 0.535282 0.194 Uiso 1 1 calc R U . . .
H04S H 0.677288 1.381667 0.562595 0.194 Uiso 1 1 calc R U . . .
C04U C 0.2127(6) -0.2431(5) 0.4206(3) 0.098(3) Uani 1 1 d . . . . .
C04V C 0.2116(5) 0.4563(3) 0.46738(14) 0.091(2) Uani 1 1 d G U . . .
C056 C 0.2664(4) 0.4843(4) 0.48570(18) 0.112(3) Uani 1 1 d G U . . .
H056 H 0.313953 0.467790 0.484280 0.134 Uiso 1 1 calc R U . . .
C05Q C 0.2501(6) 0.5370(4) 0.50614(19) 0.142(5) Uani 1 1 d G U . . .
H05Q H 0.286814 0.555727 0.518400 0.171 Uiso 1 1 calc R U . . .
C05B C 0.1791(7) 0.5617(4) 0.5083(2) 0.151(5) Uani 1 1 d G U . . .
H05D H 0.168188 0.596916 0.521939 0.181 Uiso 1 1 calc R U . . .
C058 C 0.1243(5) 0.5337(5) 0.4899(3) 0.168(6) Uani 1 1 d G U . . .
H058 H 0.076700 0.550168 0.491358 0.202 Uiso 1 1 calc R U . . .
C05A C 0.1405(4) 0.4810(5) 0.4695(2) 0.121(4) Uani 1 1 d G U . . .
H05F H 0.103838 0.462230 0.457238 0.145 Uiso 1 1 calc R U . . .
C04Y C 0.5122(8) 0.9347(6) 0.5429(3) 0.119(4) Uani 1 1 d . . . . .
H04T H 0.546748 0.921561 0.527371 0.178 Uiso 1 1 calc R U . . .
H04U H 0.469875 0.954480 0.533238 0.178 Uiso 1 1 calc R U . . .
H04V H 0.498040 0.894950 0.554474 0.178 Uiso 1 1 calc R U . . .
C051 C 0.4628(9) 0.5059(8) 0.5721(4) 0.132(2) Uani 1 1 d . U . . .
C03M C 0.7058(4) 0.6020(3) 0.54424(18) 0.088(2) Uani 1 1 d G . . . .
C04Q C 0.7472(5) 0.5851(4) 0.57003(16) 0.119(4) Uani 1 1 d G U . . .
H04Q H 0.743190 0.611100 0.587904 0.143 Uiso 1 1 calc R U . . .
C05G C 0.7947(6) 0.5294(5) 0.5691(2) 0.150(5) Uani 1 1 d G U . . .
H05G H 0.822371 0.518128 0.586363 0.180 Uiso 1 1 calc R U . . .
C05J C 0.8007(6) 0.4906(5) 0.5424(3) 0.174(7) Uani 1 1 d G U . . .
H05J H 0.832447 0.453325 0.541779 0.209 Uiso 1 1 calc R U . . .
C05E C 0.7593(6) 0.5075(5) 0.5166(2) 0.146(5) Uani 1 1 d G U . . .
H05E H 0.763342 0.481493 0.498736 0.175 Uiso 1 1 calc R U . . .
C053 C 0.7119(5) 0.5632(4) 0.51753(16) 0.115(3) Uani 1 1 d G U . . .
H053 H 0.684160 0.574465 0.500276 0.138 Uiso 1 1 calc R U . . .
O054 O 0.2058(8) -0.2477(8) 0.4472(3) 0.182(6) Uani 1 1 d . . . . .
C055 C 0.8079(5) 1.2463(7) 0.5531(3) 0.104(3) Uani 1 1 d . . . . .
H055 H 0.764731 1.247110 0.566322 0.125 Uiso 1 1 calc R U . . .
C05C C 0.5405(7) -0.2195(8) 0.4306(4) 0.126(4) Uani 1 1 d . U . . .
H05R H 0.569139 -0.235172 0.414438 0.151 Uiso 1 1 calc R U . . .
C05F C 0.3693(10) 0.6303(8) 0.4477(3) 0.143(5) Uani 1 1 d . . . . .
H05H H 0.411119 0.649582 0.437545 0.214 Uiso 1 1 calc R U . . .
H05I H 0.385294 0.599638 0.463628 0.214 Uiso 1 1 calc R U . . .
H05K H 0.340673 0.666535 0.456508 0.214 Uiso 1 1 calc R U . . .
C05H C 0.2629(8) 0.1833(7) 0.4570(3) 0.128(4) Uani 1 1 d . . . . .
H05L H 0.226838 0.159584 0.444981 0.191 Uiso 1 1 calc R U . . .
H05M H 0.240169 0.203434 0.474730 0.191 Uiso 1 1 calc R U . . .
H05N H 0.299876 0.151435 0.463582 0.191 Uiso 1 1 calc R U . . .
C05I C 0.1487(10) -0.3438(8) 0.4224(5) 0.159(6) Uani 1 1 d . U . . .
H05S H 0.147291 -0.385633 0.410736 0.238 Uiso 1 1 calc R U . . .
H05T H 0.099705 -0.328190 0.426069 0.238 Uiso 1 1 calc R U . . .
H05U H 0.172831 -0.351826 0.441697 0.238 Uiso 1 1 calc R U . . .
C05K C 0.5580(8) 0.4899(11) 0.4402(4) 0.161(7) Uani 1 1 d . . . . .
H05 H 0.514354 0.499883 0.427867 0.193 Uiso 1 1 calc R U . . .
C05L C 0.5041(10) -0.2253(9) 0.4825(4) 0.148(5) Uani 1 1 d . U . . .
H05V H 0.507422 -0.246336 0.501608 0.178 Uiso 1 1 calc R U . . .
C05M C 0.4421(10) 0.1365(9) 0.4443(5) 0.169(8) Uani 1 1 d . . . . .
H05W H 0.443071 0.181463 0.435231 0.253 Uiso 1 1 calc R U . . .
H05X H 0.489971 0.116555 0.443386 0.253 Uiso 1 1 calc R U . . .
H05Y H 0.427122 0.140098 0.465420 0.253 Uiso 1 1 calc R U . . .
C05N C 0.4104(11) 0.4000(8) 0.5684(5) 0.173(7) Uani 1 1 d . U . . .
H05A H 0.436101 0.384805 0.550450 0.259 Uiso 1 1 calc R U . . .
H05B H 0.364418 0.419703 0.562408 0.259 Uiso 1 1 calc R U . . .
H05C H 0.401910 0.361576 0.581796 0.259 Uiso 1 1 calc R U . . .
C05P C 0.5455(9) -0.2489(8) 0.4595(5) 0.141(5) Uani 1 1 d . U . . .
H05Z H 0.577701 -0.285019 0.462898 0.169 Uiso 1 1 calc R U . . .
O05R O 0.4531(7) 0.5037(7) 0.5424(3) 0.161(3) Uani 1 1 d . U . . .
C1 C 0.7028(10) 0.8792(12) 0.5466(6) 0.223(13) Uani 1 1 d . . . . .
H1A H 0.679471 0.911145 0.532938 0.334 Uiso 1 1 calc R U . . .
H1B H 0.734236 0.849403 0.535039 0.334 Uiso 1 1 calc R U . . .
H1C H 0.731163 0.903812 0.561593 0.334 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl3 C055 1.742(12) . ?
Cl5 C055 1.761(13) . ?
Cl4 C055 1.709(13) . ?
Cl C05K 1.74(2) . ?
N005 C02C 1.451(10) . ?
N005 C037 1.436(10) . ?
N005 C047 1.485(10) . ?
Cl2 C05K 1.775(17) . ?
O007 C02N 1.328(12) . ?
O007 C05H 1.438(14) . ?
Cl1 C05K 1.71(2) . ?
O009 C020 1.314(11) . ?
O009 C04Y 1.472(12) . ?
N00A C02F 1.464(9) . ?
N00A C033 1.472(10) . ?
N00A C04E 1.436(11) . ?
N00B C016 1.458(9) . ?
N00B C03J 1.471(10) . ?
N00B C04N 1.474(11) . ?
N00C C03F 1.459(10) . ?
N00C C03U 1.459(10) . ?
N00C C04H 1.484(11) . ?
O00D C00O 1.346(11) . ?
O00D C04T 1.471(12) . ?
C00E H00A 0.9700 . ?
C00E H00B 0.9700 . ?
C00E C00Q 1.429(11) . ?
C00E C021 1.541(11) . ?
C00F C00P 1.3900 . ?
C00F C025 1.3900 . ?
C00F C01I 1.469(7) . ?
C00P H00P 0.9300 . ?
C00P C01K 1.3900 . ?
C01K H01K 0.9300 . ?
C01K C00M 1.3900 . ?
C00M C00U 1.3900 . ?
C00M C02R 1.530(4) . ?
C00U H00U 0.9300 . ?
C00U C025 1.3900 . ?
C025 H025 0.9300 . ?
O00G C00O 1.183(11) . ?
C00H C02Y 1.3900 . ?
C00H C01Z 1.3900 . ?
C00H C022 1.529(5) . ?
C02Y H02Y 0.9300 . ?
C02Y C044 1.3900 . ?
C044 H044 0.9300 . ?
C044 C04M 1.3900 . ?
C04M H04Y 0.9300 . ?
C04M C01W 1.3900 . ?
C01W H01W 0.9300 . ?
C01W C01Z 1.3900 . ?
C01Z H01Z 0.9300 . ?
O00I C01G 1.194(13) . ?
C00J C012 1.3900 . ?
C00J C03G 1.3900 . ?
C00J C01F 1.517(5) . ?
C012 H012 0.9300 . ?
C012 C015 1.3900 . ?
C015 H015 0.9300 . ?
C015 C04A 1.3900 . ?
C04A H04J 0.9300 . ?
C04A C04X 1.3900 . ?
C04X H04X 0.9300 . ?
C04X C03G 1.3900 . ?
C03G H03G 0.9300 . ?
O00K C020 1.196(10) . ?
C00L C03K 1.3900 . ?
C00L C027 1.3900 . ?
C00L C01M 1.515(5) . ?
C03K H03K 0.9300 . ?
C03K C049 1.3900 . ?
C049 H049 0.9300 . ?
C049 C03H 1.3900 . ?
C03H H03H 0.9300 . ?
C03H C02O 1.3900 . ?
C02O H02O 0.9300 . ?
C02O C027 1.3900 . ?
C027 H027 0.9300 . ?
C00O C01C 1.484(11) . ?
C00Q C01Y 1.475(8) . ?
C00Q C03O 1.424(11) . ?
C00S C04K 1.3900 . ?
C00S C018 1.3900 . ?
C00S C043 1.456(10) . ?
C04K H04K 0.9300 . ?
C04K C042 1.3900 . ?
C042 H042 0.9300 . ?
C042 C01V 1.3900 . ?
C01V C030 1.3900 . ?
C01V C02S 1.520(6) . ?
C030 H030 0.9300 . ?
C030 C018 1.3900 . ?
C018 H018 0.9300 . ?
C00T C011 1.3900 . ?
C00T C023 1.3900 . ?
C00T C00Z 1.530(5) . ?
C011 H011 0.9300 . ?
C011 C02W 1.3900 . ?
C02W H02W 0.9300 . ?
C02W C02U 1.3900 . ?
C02U H02U 0.9300 . ?
C02U C04C 1.3900 . ?
C04C H04C 0.9300 . ?
C04C C023 1.3900 . ?
C023 H023 0.9300 . ?
C00V C017 1.3900 . ?
C00V C02M 1.3900 . ?
C00V C024 1.476(8) . ?
C017 H017 0.9300 . ?
C017 C01A 1.3900 . ?
C01A H01A 0.9300 . ?
C01A C01M 1.3900 . ?
C01M C01L 1.3900 . ?
C01L H01L 0.9300 . ?
C01L C02M 1.3900 . ?
C02M H02M 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C019 1.326(11) . ?
C00W C02B 1.526(13) . ?
C00Y H00C 0.9700 . ?
C00Y H00D 0.9700 . ?
C00Y C01C 1.550(10) . ?
C00Y C01I 1.410(10) . ?
O010 C01P 1.210(12) . ?
O013 C01T 1.332(12) . ?
O013 C05F 1.433(13) . ?
C016 H01B 0.9700 . ?
C016 H01C 0.9700 . ?
C016 C039 1.526(10) . ?
C019 C01D 1.478(8) . ?
C019 C02J 1.487(11) . ?
C01B C04H 1.477(14) . ?
C01B C04L 1.405(14) . ?
C01B C04R 1.362(14) . ?
C01C C02F 1.522(10) . ?
C01C C02G 1.554(9) . ?
C01D C00R 1.3900 . ?
C01D C02P 1.3900 . ?
C00R H00R 0.9300 . ?
C00R C01O 1.3900 . ?
C01O H01O 0.9300 . ?
C01O C01Q 1.3900 . ?
C01Q C02H 1.3900 . ?
C01Q C034 1.536(5) . ?
C02H H02H 0.9300 . ?
C02H C02P 1.3900 . ?
C02P H02P 0.9300 . ?
C01G O01H 1.313(13) . ?
C01G C021 1.511(12) . ?
O01H C1 1.474(16) . ?
C01I C02G 1.428(10) . ?
C01J C01U 1.352(12) . ?
C01J C02I 1.468(8) . ?
C01J C02V 1.510(11) . ?
C01P O01S 1.324(13) . ?
C01P C03C 1.513(13) . ?
O01S C05M 1.457(15) . ?
C01T O02D 1.183(11) . ?
C01T C039 1.492(12) . ?
C01U H01U 0.9300 . ?
C01U C01X 1.521(11) . ?
C01X C020 1.515(11) . ?
C01X C02V 1.586(11) . ?
C01X C033 1.548(11) . ?
C01Y C02X 1.3900 . ?
C01Y C03P 1.3900 . ?
C02X H02X 0.9300 . ?
C02X C02Z 1.3900 . ?
C02Z H02Z 0.9300 . ?
C02Z C00Z 1.3900 . ?
C00Z C02E 1.3900 . ?
C02E H02E 0.9300 . ?
C02E C03P 1.3900 . ?
C03P H03P 0.9300 . ?
C021 C02C 1.551(10) . ?
C021 C03O 1.538(11) . ?
C024 C03T 1.443(11) . ?
C024 C048 1.382(11) . ?
O026 C02N 1.203(12) . ?
C028 C01N 1.463(9) . ?
C028 C038 1.517(12) . ?
C028 C03L 1.358(11) . ?
C02B C02J 1.557(12) . ?
C02B C037 1.565(11) . ?
C02B C051 1.516(19) . ?
C02C H02A 0.9700 . ?
C02C H02B 0.9700 . ?
C02F H02F 0.9700 . ?
C02F H02G 0.9700 . ?
C02G H02I 0.9300 . ?
C02I C031 1.3900 . ?
C02I C035 1.3900 . ?
C031 H031 0.9300 . ?
C031 C00X 1.3900 . ?
C00X H00X 0.9300 . ?
C00X C01F 1.3900 . ?
C01F C03D 1.3900 . ?
C03D H03I 0.9300 . ?
C03D C035 1.3900 . ?
C035 H035 0.9300 . ?
C02J H02C 0.9700 . ?
C02J H02D 0.9700 . ?
C02N C040 1.495(12) . ?
C02R C03A 1.3900 . ?
C02R C03E 1.3900 . ?
C03A H03J 0.9300 . ?
C03A C03X 1.3900 . ?
C03X H03X 0.9300 . ?
C03X C02L 1.3900 . ?
C02L H02L 0.9300 . ?
C02L C041 1.3900 . ?
C041 H041 0.9300 . ?
C041 C03E 1.3900 . ?
C03E H03L 0.9300 . ?
C02S C04W 1.3900 . ?
C02S C045 1.3900 . ?
C04W H04W 0.9300 . ?
C04W C04Z 1.3900 . ?
C04Z H04Z 0.9300 . ?
C04Z C04D 1.3900 . ?
C04D H04D 0.9300 . ?
C04D C050 1.3900 . ?
C050 H050 0.9300 . ?
C050 C045 1.3900 . ?
C045 H045 0.9300 . ?
C02T H02N 0.9700 . ?
C02T H02Q 0.9700 . ?
C02T C03C 1.547(11) . ?
C02T C03N 1.412(11) . ?
C02V H02J 0.9700 . ?
C02V H02K 0.9700 . ?
C032 H032 0.9300 . ?
C032 C01E 1.3900 . ?
C032 C01N 1.3900 . ?
C01E H01E 0.9300 . ?
C01E C022 1.3900 . ?
C022 C00N 1.3900 . ?
C00N H00N 0.9300 . ?
C00N C014 1.3900 . ?
C014 H014 0.9300 . ?
C014 C01N 1.3900 . ?
C033 H03M 0.9700 . ?
C033 H03N 0.9700 . ?
C034 C03V 1.3900 . ?
C034 C03Y 1.3900 . ?
C03V H03V 0.9300 . ?
C03V C04O 1.3900 . ?
C04O H04O 0.9300 . ?
C04O C04P 1.3900 . ?
C04P H04P 0.9300 . ?
C04P C04F 1.3900 . ?
C04F H04F 0.9300 . ?
C04F C03Y 1.3900 . ?
C03Y H03Y 0.9300 . ?
O036 C04U 1.228(14) . ?
O036 C05I 1.486(15) . ?
C037 H03A 0.9700 . ?
C037 H03B 0.9700 . ?
C038 H03R 0.9700 . ?
C038 H03S 0.9700 . ?
C038 C03R 1.587(11) . ?
C039 C03T 1.559(11) . ?
C039 C048 1.540(10) . ?
C03C C03F 1.535(12) . ?
C03C C04I 1.567(12) . ?
C03F H03T 0.9700 . ?
C03F H03U 0.9700 . ?
C03J H03C 0.9700 . ?
C03J H03D 0.9700 . ?
C03J C040 1.555(11) . ?
C03L H03W 0.9300 . ?
C03L C03R 1.531(13) . ?
C03N C02K 1.466(9) . ?
C03N C04I 1.453(11) . ?
C03O H03O 0.9300 . ?
C03Q H03Q 0.9300 . ?
C03Q C040 1.524(11) . ?
C03Q C043 1.332(12) . ?
C03R C03U 1.518(12) . ?
C03R C04U 1.518(12) . ?
C03S H03Z 0.9300 . ?
C03S C02A 1.3900 . ?
C03S C02K 1.3900 . ?
C02A H02R 0.9300 . ?
C02A C02Q 1.3900 . ?
C02Q C04J 1.3900 . ?
C02Q C01R 1.545(6) . ?
C04J H04 0.9300 . ?
C04J C03I 1.3900 . ?
C03I H03 0.9300 . ?
C03I C02K 1.3900 . ?
C03T H03E 0.9700 . ?
C03T H03F 0.9700 . ?
C03U H1 0.9700 . ?
C03U H 0.9700 . ?
C03W H2 0.9300 . ?
C03W C04G 1.3900 . ?
C03W C01R 1.3900 . ?
C04G H3 0.9300 . ?
C04G C04B 1.3900 . ?
C04B H4 0.9300 . ?
C04B C03B 1.3900 . ?
C03B H5 0.9300 . ?
C03B C029 1.3900 . ?
C029 H029 0.9300 . ?
C029 C01R 1.3900 . ?
C03Z C052 1.3900 . ?
C03Z C057 1.3900 . ?
C03Z C04E 1.526(10) . ?
C052 H052 0.9300 . ?
C052 C05D 1.3900 . ?
C05D H05O 0.9300 . ?
C05D C059 1.3900 . ?
C059 H059 0.9300 . ?
C059 C05O 1.3900 . ?
C05O H05P 0.9300 . ?
C05O C057 1.3900 . ?
C057 H057 0.9300 . ?
C040 C046 1.586(11) . ?
C043 C046 1.516(11) . ?
C046 H04E 0.9700 . ?
C046 H04G 0.9700 . ?
C047 H04A 0.9700 . ?
C047 H04B 0.9700 . ?
C047 C03M 1.481(10) . ?
C048 H048 0.9300 . ?
C04E H04L 0.9700 . ?
C04E H04M 0.9700 . ?
C04H H6 0.9700 . ?
C04H HA 0.9700 . ?
C04I H7 0.9300 . ?
C04L H8 0.9300 . ?
C04L C05L 1.38(2) . ?
C04N H04H 0.9700 . ?
C04N H04I 0.9700 . ?
C04N C04V 1.493(11) . ?
C04R H9 0.9300 . ?
C04R C05C 1.402(18) . ?
O04S C051 1.209(18) . ?
O04S C05N 1.442(16) . ?
C04T H04N 0.9600 . ?
C04T H04R 0.9600 . ?
C04T H04S 0.9600 . ?
C04U O054 1.166(15) . ?
C04V C056 1.3900 . ?
C04V C05A 1.3900 . ?
C056 H056 0.9300 . ?
C056 C05Q 1.3900 . ?
C05Q H05Q 0.9300 . ?
C05Q C05B 1.3900 . ?
C05B H05D 0.9300 . ?
C05B C058 1.3900 . ?
C058 H058 0.9300 . ?
C058 C05A 1.3900 . ?
C05A H05F 0.9300 . ?
C04Y H04T 0.9600 . ?
C04Y H04U 0.9600 . ?
C04Y H04V 0.9600 . ?
C051 O05R 1.304(19) . ?
C03M C04Q 1.3900 . ?
C03M C053 1.3900 . ?
C04Q H04Q 0.9300 . ?
C04Q C05G 1.3900 . ?
C05G H05G 0.9300 . ?
C05G C05J 1.3900 . ?
C05J H05J 0.9300 . ?
C05J C05E 1.3900 . ?
C05E H05E 0.9300 . ?
C05E C053 1.3900 . ?
C053 H053 0.9300 . ?
C055 H055 0.9800 . ?
C05C H05R 0.9300 . ?
C05C C05P 1.38(2) . ?
C05F H05H 0.9600 . ?
C05F H05I 0.9600 . ?
C05F H05K 0.9600 . ?
C05H H05L 0.9600 . ?
C05H H05M 0.9600 . ?
C05H H05N 0.9600 . ?
C05I H05S 0.9600 . ?
C05I H05T 0.9600 . ?
C05I H05U 0.9600 . ?
C05K H05 0.9800 . ?
C05L H05V 0.9300 . ?
C05L C05P 1.34(2) . ?
C05M H05W 0.9600 . ?
C05M H05X 0.9600 . ?
C05M H05Y 0.9600 . ?
C05N H05A 0.9600 . ?
C05N H05B 0.9600 . ?
C05N H05C 0.9600 . ?
C05P H05Z 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C02C N005 C047 112.9(6) . . ?
C037 N005 C02C 110.7(6) . . ?
C037 N005 C047 109.7(6) . . ?
C02N O007 C05H 114.1(9) . . ?
C020 O009 C04Y 115.4(8) . . ?
C02F N00A C033 115.8(6) . . ?
C04E N00A C02F 113.2(7) . . ?
C04E N00A C033 115.0(6) . . ?
C016 N00B C03J 116.5(6) . . ?
C016 N00B C04N 113.4(7) . . ?
C03J N00B C04N 114.7(6) . . ?
C03F N00C C04H 110.4(6) . . ?
C03U N00C C03F 113.1(6) . . ?
C03U N00C C04H 108.6(7) . . ?
C00O O00D C04T 116.9(9) . . ?
H00A C00E H00B 110.9 . . ?
C00Q C00E H00A 113.7 . . ?
C00Q C00E H00B 113.7 . . ?
C00Q C00E C021 89.7(6) . . ?
C021 C00E H00A 113.7 . . ?
C021 C00E H00B 113.7 . . ?
C00P C00F C025 120.0 . . ?
C00P C00F C01I 120.7(4) . . ?
C025 C00F C01I 119.3(4) . . ?
C00F C00P H00P 120.0 . . ?
C00F C00P C01K 120.0 . . ?
C01K C00P H00P 120.0 . . ?
C00P C01K H01K 120.0 . . ?
C00M C01K C00P 120.0 . . ?
C00M C01K H01K 120.0 . . ?
C01K C00M C00U 120.0 . . ?
C01K C00M C02R 120.5(3) . . ?
C00U C00M C02R 119.5(3) . . ?
C00M C00U H00U 120.0 . . ?
C025 C00U C00M 120.0 . . ?
C025 C00U H00U 120.0 . . ?
C00F C025 H025 120.0 . . ?
C00U C025 C00F 120.0 . . ?
C00U C025 H025 120.0 . . ?
C02Y C00H C01Z 120.0 . . ?
C02Y C00H C022 119.2(4) . . ?
C01Z C00H C022 120.8(4) . . ?
C00H C02Y H02Y 120.0 . . ?
C044 C02Y C00H 120.0 . . ?
C044 C02Y H02Y 120.0 . . ?
C02Y C044 H044 120.0 . . ?
C02Y C044 C04M 120.0 . . ?
C04M C044 H044 120.0 . . ?
C044 C04M H04Y 120.0 . . ?
C01W C04M C044 120.0 . . ?
C01W C04M H04Y 120.0 . . ?
C04M C01W H01W 120.0 . . ?
C04M C01W C01Z 120.0 . . ?
C01Z C01W H01W 120.0 . . ?
C00H C01Z H01Z 120.0 . . ?
C01W C01Z C00H 120.0 . . ?
C01W C01Z H01Z 120.0 . . ?
C012 C00J C03G 120.0 . . ?
C012 C00J C01F 120.0(3) . . ?
C03G C00J C01F 120.0(3) . . ?
C00J C012 H012 120.0 . . ?
C00J C012 C015 120.0 . . ?
C015 C012 H012 120.0 . . ?
C012 C015 H015 120.0 . . ?
C012 C015 C04A 120.0 . . ?
C04A C015 H015 120.0 . . ?
C015 C04A H04J 120.0 . . ?
C04X C04A C015 120.0 . . ?
C04X C04A H04J 120.0 . . ?
C04A C04X H04X 120.0 . . ?
C04A C04X C03G 120.0 . . ?
C03G C04X H04X 120.0 . . ?
C00J C03G H03G 120.0 . . ?
C04X C03G C00J 120.0 . . ?
C04X C03G H03G 120.0 . . ?
C03K C00L C027 120.0 . . ?
C03K C00L C01M 119.1(3) . . ?
C027 C00L C01M 120.9(3) . . ?
C00L C03K H03K 120.0 . . ?
C049 C03K C00L 120.0 . . ?
C049 C03K H03K 120.0 . . ?
C03K C049 H049 120.0 . . ?
C03K C049 C03H 120.0 . . ?
C03H C049 H049 120.0 . . ?
C049 C03H H03H 120.0 . . ?
C02O C03H C049 120.0 . . ?
C02O C03H H03H 120.0 . . ?
C03H C02O H02O 120.0 . . ?
C03H C02O C027 120.0 . . ?
C027 C02O H02O 120.0 . . ?
C00L C027 H027 120.0 . . ?
C02O C027 C00L 120.0 . . ?
C02O C027 H027 120.0 . . ?
O00D C00O C01C 111.0(7) . . ?
O00G C00O O00D 121.9(8) . . ?
O00G C00O C01C 127.0(9) . . ?
C00E C00Q C01Y 131.4(6) . . ?
C03O C00Q C00E 94.4(6) . . ?
C03O C00Q C01Y 134.1(6) . . ?
C04K C00S C018 120.0 . . ?
C04K C00S C043 120.3(4) . . ?
C018 C00S C043 119.7(4) . . ?
C00S C04K H04K 120.0 . . ?
C00S C04K C042 120.0 . . ?
C042 C04K H04K 120.0 . . ?
C04K C042 H042 120.0 . . ?
C04K C042 C01V 120.0 . . ?
C01V C042 H042 120.0 . . ?
C042 C01V C030 120.0 . . ?
C042 C01V C02S 119.9(4) . . ?
C030 C01V C02S 120.1(4) . . ?
C01V C030 H030 120.0 . . ?
C018 C030 C01V 120.0 . . ?
C018 C030 H030 120.0 . . ?
C00S C018 H018 120.0 . . ?
C030 C018 C00S 120.0 . . ?
C030 C018 H018 120.0 . . ?
C011 C00T C023 120.0 . . ?
C011 C00T C00Z 120.5(3) . . ?
C023 C00T C00Z 119.5(3) . . ?
C00T C011 H011 120.0 . . ?
C00T C011 C02W 120.0 . . ?
C02W C011 H011 120.0 . . ?
C011 C02W H02W 120.0 . . ?
C02U C02W C011 120.0 . . ?
C02U C02W H02W 120.0 . . ?
C02W C02U H02U 120.0 . . ?
C02W C02U C04C 120.0 . . ?
C04C C02U H02U 120.0 . . ?
C02U C04C H04C 120.0 . . ?
C02U C04C C023 120.0 . . ?
C023 C04C H04C 120.0 . . ?
C00T C023 H023 120.0 . . ?
C04C C023 C00T 120.0 . . ?
C04C C023 H023 120.0 . . ?
C017 C00V C02M 120.0 . . ?
C017 C00V C024 119.4(4) . . ?
C02M C00V C024 120.6(4) . . ?
C00V C017 H017 120.0 . . ?
C01A C017 C00V 120.0 . . ?
C01A C017 H017 120.0 . . ?
C017 C01A H01A 120.0 . . ?
C01M C01A C017 120.0 . . ?
C01M C01A H01A 120.0 . . ?
C01A C01M C00L 119.6(3) . . ?
C01L C01M C00L 120.3(3) . . ?
C01L C01M C01A 120.0 . . ?
C01M C01L H01L 120.0 . . ?
C01M C01L C02M 120.0 . . ?
C02M C01L H01L 120.0 . . ?
C00V C02M H02M 120.0 . . ?
C01L C02M C00V 120.0 . . ?
C01L C02M H02M 120.0 . . ?
C019 C00W H00W 132.7 . . ?
C019 C00W C02B 94.6(6) . . ?
C02B C00W H00W 132.7 . . ?
H00C C00Y H00D 110.8 . . ?
C01C C00Y H00C 113.5 . . ?
C01C C00Y H00D 113.5 . . ?
C01I C00Y H00C 113.5 . . ?
C01I C00Y H00D 113.5 . . ?
C01I C00Y C01C 90.8(5) . . ?
C01T O013 C05F 116.8(10) . . ?
N00B C016 H01B 108.4 . . ?
N00B C016 H01C 108.4 . . ?
N00B C016 C039 115.6(6) . . ?
H01B C016 H01C 107.4 . . ?
C039 C016 H01B 108.4 . . ?
C039 C016 H01C 108.4 . . ?
C00W C019 C01D 134.4(7) . . ?
C00W C019 C02J 94.1(7) . . ?
C01D C019 C02J 131.4(6) . . ?
C04L C01B C04H 121.9(9) . . ?
C04R C01B C04H 120.8(9) . . ?
C04R C01B C04L 117.3(10) . . ?
C00O C01C C00Y 113.5(6) . . ?
C00O C01C C02F 110.9(6) . . ?
C00O C01C C02G 113.9(6) . . ?
C00Y C01C C02G 84.5(5) . . ?
C02F C01C C00Y 119.3(6) . . ?
C02F C01C C02G 112.3(6) . . ?
C00R C01D C019 120.1(4) . . ?
C00R C01D C02P 120.0 . . ?
C02P C01D C019 119.8(4) . . ?
C01D C00R H00R 120.0 . . ?
C01O C00R C01D 120.0 . . ?
C01O C00R H00R 120.0 . . ?
C00R C01O H01O 120.0 . . ?
C01Q C01O C00R 120.0 . . ?
C01Q C01O H01O 120.0 . . ?
C01O C01Q C02H 120.0 . . ?
C01O C01Q C034 120.3(3) . . ?
C02H C01Q C034 119.7(3) . . ?
C01Q C02H H02H 120.0 . . ?
C02P C02H C01Q 120.0 . . ?
C02P C02H H02H 120.0 . . ?
C01D C02P H02P 120.0 . . ?
C02H C02P C01D 120.0 . . ?
C02H C02P H02P 120.0 . . ?
O00I C01G O01H 123.3(9) . . ?
O00I C01G C021 126.4(9) . . ?
O01H C01G C021 110.2(9) . . ?
C01G O01H C1 115.0(12) . . ?
C00Y C01I C00F 132.4(6) . . ?
C00Y C01I C02G 94.7(6) . . ?
C02G C01I C00F 132.9(6) . . ?
C01U C01J C02I 133.8(6) . . ?
C01U C01J C02V 93.9(6) . . ?
C02I C01J C02V 132.3(6) . . ?
O010 C01P O01S 122.4(9) . . ?
O010 C01P C03C 125.8(9) . . ?
O01S C01P C03C 111.8(8) . . ?
C01P O01S C05M 118.8(11) . . ?
O013 C01T C039 112.1(7) . . ?
O02D C01T O013 123.3(9) . . ?
O02D C01T C039 124.6(10) . . ?
C01J C01U H01U 132.7 . . ?
C01J C01U C01X 94.7(6) . . ?
C01X C01U H01U 132.7 . . ?
C01U C01X C02V 84.8(6) . . ?
C01U C01X C033 116.7(6) . . ?
C020 C01X C01U 113.7(7) . . ?
C020 C01X C02V 112.2(6) . . ?
C020 C01X C033 114.7(7) . . ?
C033 C01X C02V 111.0(6) . . ?
C02X C01Y C00Q 121.2(4) . . ?
C02X C01Y C03P 120.0 . . ?
C03P C01Y C00Q 118.8(4) . . ?
C01Y C02X H02X 120.0 . . ?
C02Z C02X C01Y 120.0 . . ?
C02Z C02X H02X 120.0 . . ?
C02X C02Z H02Z 120.0 . . ?
C02X C02Z C00Z 120.0 . . ?
C00Z C02Z H02Z 120.0 . . ?
C02Z C00Z C00T 121.2(3) . . ?
C02E C00Z C00T 118.7(3) . . ?
C02E C00Z C02Z 120.0 . . ?
C00Z C02E H02E 120.0 . . ?
C00Z C02E C03P 120.0 . . ?
C03P C02E H02E 120.0 . . ?
C01Y C03P H03P 120.0 . . ?
C02E C03P C01Y 120.0 . . ?
C02E C03P H03P 120.0 . . ?
O009 C020 C01X 114.5(7) . . ?
O00K C020 O009 121.3(8) . . ?
O00K C020 C01X 124.0(8) . . ?
C00E C021 C02C 114.6(6) . . ?
C01G C021 C00E 113.1(7) . . ?
C01G C021 C02C 114.4(7) . . ?
C01G C021 C03O 111.9(6) . . ?
C03O C021 C00E 85.7(6) . . ?
C03O C021 C02C 113.9(6) . . ?
C03T C024 C00V 130.5(6) . . ?
C048 C024 C00V 134.6(6) . . ?
C048 C024 C03T 94.9(6) . . ?
C01N C028 C038 131.9(6) . . ?
C03L C028 C01N 136.4(7) . . ?
C03L C028 C038 91.7(7) . . ?
C00W C02B C02J 84.0(7) . . ?
C00W C02B C037 119.1(7) . . ?
C02J C02B C037 116.7(7) . . ?
C051 C02B C00W 113.4(9) . . ?
C051 C02B C02J 116.1(8) . . ?
C051 C02B C037 106.7(9) . . ?
N005 C02C C021 113.1(6) . . ?
N005 C02C H02A 109.0 . . ?
N005 C02C H02B 109.0 . . ?
C021 C02C H02A 109.0 . . ?
C021 C02C H02B 109.0 . . ?
H02A C02C H02B 107.8 . . ?
N00A C02F C01C 115.7(6) . . ?
N00A C02F H02F 108.4 . . ?
N00A C02F H02G 108.4 . . ?
C01C C02F H02F 108.4 . . ?
C01C C02F H02G 108.4 . . ?
H02F C02F H02G 107.4 . . ?
C01C C02G H02I 135.0 . . ?
C01I C02G C01C 90.0(5) . . ?
C01I C02G H02I 135.0 . . ?
C031 C02I C01J 120.5(4) . . ?
C031 C02I C035 120.0 . . ?
C035 C02I C01J 119.5(4) . . ?
C02I C031 H031 120.0 . . ?
C00X C031 C02I 120.0 . . ?
C00X C031 H031 120.0 . . ?
C031 C00X H00X 120.0 . . ?
C031 C00X C01F 120.0 . . ?
C01F C00X H00X 120.0 . . ?
C00X C01F C00J 119.3(3) . . ?
C03D C01F C00J 120.7(3) . . ?
C03D C01F C00X 120.0 . . ?
C01F C03D H03I 120.0 . . ?
C01F C03D C035 120.0 . . ?
C035 C03D H03I 120.0 . . ?
C02I C035 H035 120.0 . . ?
C03D C035 C02I 120.0 . . ?
C03D C035 H035 120.0 . . ?
C019 C02J C02B 87.2(6) . . ?
C019 C02J H02C 114.1 . . ?
C019 C02J H02D 114.1 . . ?
C02B C02J H02C 114.1 . . ?
C02B C02J H02D 114.1 . . ?
H02C C02J H02D 111.3 . . ?
O007 C02N C040 114.2(8) . . ?
O026 C02N O007 121.3(9) . . ?
O026 C02N C040 124.5(9) . . ?
C03A C02R C00M 120.1(3) . . ?
C03A C02R C03E 120.0 . . ?
C03E C02R C00M 119.9(3) . . ?
C02R C03A H03J 120.0 . . ?
C02R C03A C03X 120.0 . . ?
C03X C03A H03J 120.0 . . ?
C03A C03X H03X 120.0 . . ?
C02L C03X C03A 120.0 . . ?
C02L C03X H03X 120.0 . . ?
C03X C02L H02L 120.0 . . ?
C03X C02L C041 120.0 . . ?
C041 C02L H02L 120.0 . . ?
C02L C041 H041 120.0 . . ?
C03E C041 C02L 120.0 . . ?
C03E C041 H041 120.0 . . ?
C02R C03E H03L 120.0 . . ?
C041 C03E C02R 120.0 . . ?
C041 C03E H03L 120.0 . . ?
C04W C02S C01V 121.2(4) . . ?
C04W C02S C045 120.0 . . ?
C045 C02S C01V 118.8(4) . . ?
C02S C04W H04W 120.0 . . ?
C02S C04W C04Z 120.0 . . ?
C04Z C04W H04W 120.0 . . ?
C04W C04Z H04Z 120.0 . . ?
C04D C04Z C04W 120.0 . . ?
C04D C04Z H04Z 120.0 . . ?
C04Z C04D H04D 120.0 . . ?
C04Z C04D C050 120.0 . . ?
C050 C04D H04D 120.0 . . ?
C04D C050 H050 120.0 . . ?
C045 C050 C04D 120.0 . . ?
C045 C050 H050 120.0 . . ?
C02S C045 H045 120.0 . . ?
C050 C045 C02S 120.0 . . ?
C050 C045 H045 120.0 . . ?
H02N C02T H02Q 110.6 . . ?
C03C C02T H02N 113.2 . . ?
C03C C02T H02Q 113.2 . . ?
C03N C02T H02N 113.2 . . ?
C03N C02T H02Q 113.2 . . ?
C03N C02T C03C 92.3(6) . . ?
C01J C02V C01X 86.1(5) . . ?
C01J C02V H02J 114.3 . . ?
C01J C02V H02K 114.3 . . ?
C01X C02V H02J 114.3 . . ?
C01X C02V H02K 114.3 . . ?
H02J C02V H02K 111.4 . . ?
C01E C032 H032 120.0 . . ?
C01E C032 C01N 120.0 . . ?
C01N C032 H032 120.0 . . ?
C032 C01E H01E 120.0 . . ?
C032 C01E C022 120.0 . . ?
C022 C01E H01E 120.0 . . ?
C01E C022 C00H 120.5(3) . . ?
C00N C022 C00H 119.5(3) . . ?
C00N C022 C01E 120.0 . . ?
C022 C00N H00N 120.0 . . ?
C014 C00N C022 120.0 . . ?
C014 C00N H00N 120.0 . . ?
C00N C014 H014 120.0 . . ?
C00N C014 C01N 120.0 . . ?
C01N C014 H014 120.0 . . ?
C032 C01N C028 120.1(4) . . ?
C014 C01N C028 119.8(4) . . ?
C014 C01N C032 120.0 . . ?
N00A C033 C01X 119.6(6) . . ?
N00A C033 H03M 107.4 . . ?
N00A C033 H03N 107.4 . . ?
C01X C033 H03M 107.4 . . ?
C01X C033 H03N 107.4 . . ?
H03M C033 H03N 106.9 . . ?
C03V C034 C01Q 119.9(4) . . ?
C03V C034 C03Y 120.0 . . ?
C03Y C034 C01Q 120.0(4) . . ?
C034 C03V H03V 120.0 . . ?
C04O C03V C034 120.0 . . ?
C04O C03V H03V 120.0 . . ?
C03V C04O H04O 120.0 . . ?
C03V C04O C04P 120.0 . . ?
C04P C04O H04O 120.0 . . ?
C04O C04P H04P 120.0 . . ?
C04O C04P C04F 120.0 . . ?
C04F C04P H04P 120.0 . . ?
C04P C04F H04F 120.0 . . ?
C03Y C04F C04P 120.0 . . ?
C03Y C04F H04F 120.0 . . ?
C034 C03Y H03Y 120.0 . . ?
C04F C03Y C034 120.0 . . ?
C04F C03Y H03Y 120.0 . . ?
C04U O036 C05I 114.4(12) . . ?
N005 C037 C02B 114.8(7) . . ?
N005 C037 H03A 108.6 . . ?
N005 C037 H03B 108.6 . . ?
C02B C037 H03A 108.6 . . ?
C02B C037 H03B 108.6 . . ?
H03A C037 H03B 107.5 . . ?
C028 C038 H03R 113.9 . . ?
C028 C038 H03S 113.9 . . ?
C028 C038 C03R 88.4(6) . . ?
H03R C038 H03S 111.1 . . ?
C03R C038 H03R 113.9 . . ?
C03R C038 H03S 113.9 . . ?
C016 C039 C03T 117.4(6) . . ?
C016 C039 C048 112.3(6) . . ?
C01T C039 C016 112.6(6) . . ?
C01T C039 C03T 114.5(7) . . ?
C01T C039 C048 112.7(6) . . ?
C048 C039 C03T 84.4(5) . . ?
C01P C03C C02T 113.3(7) . . ?
C01P C03C C03F 114.9(8) . . ?
C01P C03C C04I 109.8(7) . . ?
C02T C03C C04I 84.2(6) . . ?
C03F C03C C02T 117.3(6) . . ?
C03F C03C C04I 113.5(7) . . ?
N00C C03F C03C 113.8(6) . . ?
N00C C03F H03T 108.8 . . ?
N00C C03F H03U 108.8 . . ?
C03C C03F H03T 108.8 . . ?
C03C C03F H03U 108.8 . . ?
H03T C03F H03U 107.7 . . ?
N00B C03J H03C 107.7 . . ?
N00B C03J H03D 107.7 . . ?
N00B C03J C040 118.6(7) . . ?
H03C C03J H03D 107.1 . . ?
C040 C03J H03C 107.7 . . ?
C040 C03J H03D 107.7 . . ?
C028 C03L H03W 131.6 . . ?
C028 C03L C03R 96.9(6) . . ?
C03R C03L H03W 131.6 . . ?
C02T C03N C02K 132.6(6) . . ?
C02T C03N C04I 93.5(7) . . ?
C04I C03N C02K 133.9(6) . . ?
C00Q C03O C021 90.1(6) . . ?
C00Q C03O H03O 135.0 . . ?
C021 C03O H03O 135.0 . . ?
C040 C03Q H03Q 131.9 . . ?
C043 C03Q H03Q 131.9 . . ?
C043 C03Q C040 96.1(6) . . ?
C03L C03R C038 83.0(6) . . ?
C03U C03R C038 115.3(7) . . ?
C03U C03R C03L 122.4(7) . . ?
C04U C03R C038 112.5(7) . . ?
C04U C03R C03L 113.8(8) . . ?
C04U C03R C03U 108.0(8) . . ?
C02A C03S H03Z 120.0 . . ?
C02A C03S C02K 120.0 . . ?
C02K C03S H03Z 120.0 . . ?
C03S C02A H02R 120.0 . . ?
C02Q C02A C03S 120.0 . . ?
C02Q C02A H02R 120.0 . . ?
C02A C02Q C01R 119.4(3) . . ?
C04J C02Q C02A 120.0 . . ?
C04J C02Q C01R 120.6(3) . . ?
C02Q C04J H04 120.0 . . ?
C02Q C04J C03I 120.0 . . ?
C03I C04J H04 120.0 . . ?
C04J C03I H03 120.0 . . ?
C04J C03I C02K 120.0 . . ?
C02K C03I H03 120.0 . . ?
C03S C02K C03N 119.1(4) . . ?
C03I C02K C03N 120.9(4) . . ?
C03I C02K C03S 120.0 . . ?
C024 C03T C039 88.9(6) . . ?
C024 C03T H03E 113.8 . . ?
C024 C03T H03F 113.8 . . ?
C039 C03T H03E 113.8 . . ?
C039 C03T H03F 113.8 . . ?
H03E C03T H03F 111.1 . . ?
N00C C03U C03R 114.3(7) . . ?
N00C C03U H1 108.7 . . ?
N00C C03U H 108.7 . . ?
C03R C03U H1 108.7 . . ?
C03R C03U H 108.7 . . ?
H1 C03U H 107.6 . . ?
C04G C03W H2 120.0 . . ?
C04G C03W C01R 120.0 . . ?
C01R C03W H2 120.0 . . ?
C03W C04G H3 120.0 . . ?
C04B C04G C03W 120.0 . . ?
C04B C04G H3 120.0 . . ?
C04G C04B H4 120.0 . . ?
C04G C04B C03B 120.0 . . ?
C03B C04B H4 120.0 . . ?
C04B C03B H5 120.0 . . ?
C04B C03B C029 120.0 . . ?
C029 C03B H5 120.0 . . ?
C03B C029 H029 120.0 . . ?
C01R C029 C03B 120.0 . . ?
C01R C029 H029 120.0 . . ?
C03W C01R C02Q 119.9(4) . . ?
C029 C01R C02Q 120.0(4) . . ?
C029 C01R C03W 120.0 . . ?
C052 C03Z C057 120.0 . . ?
C052 C03Z C04E 118.4(7) . . ?
C057 C03Z C04E 121.6(7) . . ?
C03Z C052 H052 120.0 . . ?
C05D C052 C03Z 120.0 . . ?
C05D C052 H052 120.0 . . ?
C052 C05D H05O 120.0 . . ?
C052 C05D C059 120.0 . . ?
C059 C05D H05O 120.0 . . ?
C05D C059 H059 120.0 . . ?
C05O C059 C05D 120.0 . . ?
C05O C059 H059 120.0 . . ?
C059 C05O H05P 120.0 . . ?
C059 C05O C057 120.0 . . ?
C057 C05O H05P 120.0 . . ?
C03Z C057 H057 120.0 . . ?
C05O C057 C03Z 120.0 . . ?
C05O C057 H057 120.0 . . ?
C02N C040 C03J 117.2(7) . . ?
C02N C040 C03Q 112.4(7) . . ?
C02N C040 C046 111.5(6) . . ?
C03J C040 C046 110.3(6) . . ?
C03Q C040 C03J 116.9(6) . . ?
C03Q C040 C046 83.7(6) . . ?
C00S C043 C046 133.1(6) . . ?
C03Q C043 C00S 133.4(6) . . ?
C03Q C043 C046 93.4(7) . . ?
C040 C046 H04E 114.2 . . ?
C040 C046 H04G 114.2 . . ?
C043 C046 C040 86.6(6) . . ?
C043 C046 H04E 114.2 . . ?
C043 C046 H04G 114.2 . . ?
H04E C046 H04G 111.4 . . ?
N005 C047 H04A 109.4 . . ?
N005 C047 H04B 109.4 . . ?
H04A C047 H04B 108.0 . . ?
C03M C047 N005 111.1(6) . . ?
C03M C047 H04A 109.4 . . ?
C03M C047 H04B 109.4 . . ?
C024 C048 C039 91.9(6) . . ?
C024 C048 H048 134.1 . . ?
C039 C048 H048 134.1 . . ?
N00A C04E C03Z 111.1(7) . . ?
N00A C04E H04L 109.4 . . ?
N00A C04E H04M 109.4 . . ?
C03Z C04E H04L 109.4 . . ?
C03Z C04E H04M 109.4 . . ?
H04L C04E H04M 108.0 . . ?
N00C C04H H6 109.1 . . ?
N00C C04H HA 109.1 . . ?
C01B C04H N00C 112.4(7) . . ?
C01B C04H H6 109.1 . . ?
C01B C04H HA 109.1 . . ?
H6 C04H HA 107.9 . . ?
C03C C04I H7 135.0 . . ?
C03N C04I C03C 90.0(6) . . ?
C03N C04I H7 135.0 . . ?
C01B C04L H8 120.2 . . ?
C05L C04L C01B 119.5(13) . . ?
C05L C04L H8 120.2 . . ?
N00B C04N H04H 109.8 . . ?
N00B C04N H04I 109.8 . . ?
N00B C04N C04V 109.4(7) . . ?
H04H C04N H04I 108.2 . . ?
C04V C04N H04H 109.8 . . ?
C04V C04N H04I 109.8 . . ?
C01B C04R H9 118.7 . . ?
C01B C04R C05C 122.7(12) . . ?
C05C C04R H9 118.7 . . ?
C051 O04S C05N 118.3(14) . . ?
O00D C04T H04N 109.5 . . ?
O00D C04T H04R 109.5 . . ?
O00D C04T H04S 109.5 . . ?
H04N C04T H04R 109.5 . . ?
H04N C04T H04S 109.5 . . ?
H04R C04T H04S 109.5 . . ?
O036 C04U C03R 119.0(10) . . ?
O054 C04U O036 117.2(10) . . ?
O054 C04U C03R 122.7(11) . . ?
C056 C04V C04N 118.6(7) . . ?
C056 C04V C05A 120.0 . . ?
C05A C04V C04N 121.3(7) . . ?
C04V C056 H056 120.0 . . ?
C05Q C056 C04V 120.0 . . ?
C05Q C056 H056 120.0 . . ?
C056 C05Q H05Q 120.0 . . ?
C05B C05Q C056 120.0 . . ?
C05B C05Q H05Q 120.0 . . ?
C05Q C05B H05D 120.0 . . ?
C05Q C05B C058 120.0 . . ?
C058 C05B H05D 120.0 . . ?
C05B C058 H058 120.0 . . ?
C05A C058 C05B 120.0 . . ?
C05A C058 H058 120.0 . . ?
C04V C05A H05F 120.0 . . ?
C058 C05A C04V 120.0 . . ?
C058 C05A H05F 120.0 . . ?
O009 C04Y H04T 109.5 . . ?
O009 C04Y H04U 109.5 . . ?
O009 C04Y H04V 109.5 . . ?
H04T C04Y H04U 109.5 . . ?
H04T C04Y H04V 109.5 . . ?
H04U C04Y H04V 109.5 . . ?
O04S C051 C02B 119.0(14) . . ?
O04S C051 O05R 112.9(14) . . ?
O05R C051 C02B 121.6(14) . . ?
C04Q C03M C047 119.4(7) . . ?
C04Q C03M C053 120.0 . . ?
C053 C03M C047 120.6(7) . . ?
C03M C04Q H04Q 120.0 . . ?
C03M C04Q C05G 120.0 . . ?
C05G C04Q H04Q 120.0 . . ?
C04Q C05G H05G 120.0 . . ?
C04Q C05G C05J 120.0 . . ?
C05J C05G H05G 120.0 . . ?
C05G C05J H05J 120.0 . . ?
C05E C05J C05G 120.0 . . ?
C05E C05J H05J 120.0 . . ?
C05J C05E H05E 120.0 . . ?
C05J C05E C053 120.0 . . ?
C053 C05E H05E 120.0 . . ?
C03M C053 H053 120.0 . . ?
C05E C053 C03M 120.0 . . ?
C05E C053 H053 120.0 . . ?
Cl3 C055 Cl5 111.8(7) . . ?
Cl3 C055 H055 107.9 . . ?
Cl5 C055 H055 107.9 . . ?
Cl4 C055 Cl3 111.3(7) . . ?
Cl4 C055 Cl5 109.9(6) . . ?
Cl4 C055 H055 107.9 . . ?
C04R C05C H05R 121.0 . . ?
C05P C05C C04R 118.0(13) . . ?
C05P C05C H05R 121.0 . . ?
O013 C05F H05H 109.5 . . ?
O013 C05F H05I 109.5 . . ?
O013 C05F H05K 109.5 . . ?
H05H C05F H05I 109.5 . . ?
H05H C05F H05K 109.5 . . ?
H05I C05F H05K 109.5 . . ?
O007 C05H H05L 109.5 . . ?
O007 C05H H05M 109.5 . . ?
O007 C05H H05N 109.5 . . ?
H05L C05H H05M 109.5 . . ?
H05L C05H H05N 109.5 . . ?
H05M C05H H05N 109.5 . . ?
O036 C05I H05S 109.5 . . ?
O036 C05I H05T 109.5 . . ?
O036 C05I H05U 109.5 . . ?
H05S C05I H05T 109.5 . . ?
H05S C05I H05U 109.5 . . ?
H05T C05I H05U 109.5 . . ?
Cl C05K Cl2 111.8(13) . . ?
Cl C05K H05 105.1 . . ?
Cl2 C05K H05 105.1 . . ?
Cl1 C05K Cl 115.0(8) . . ?
Cl1 C05K Cl2 113.6(11) . . ?
Cl1 C05K H05 105.1 . . ?
C04L C05L H05V 118.8 . . ?
C05P C05L C04L 122.4(15) . . ?
C05P C05L H05V 118.8 . . ?
O01S C05M H05W 109.5 . . ?
O01S C05M H05X 109.5 . . ?
O01S C05M H05Y 109.5 . . ?
H05W C05M H05X 109.5 . . ?
H05W C05M H05Y 109.5 . . ?
H05X C05M H05Y 109.5 . . ?
O04S C05N H05A 109.5 . . ?
O04S C05N H05B 109.5 . . ?
O04S C05N H05C 109.5 . . ?
H05A C05N H05B 109.5 . . ?
H05A C05N H05C 109.5 . . ?
H05B C05N H05C 109.5 . . ?
C05C C05P H05Z 120.0 . . ?
C05L C05P C05C 120.0(13) . . ?
C05L C05P H05Z 120.0 . . ?
O01H C1 H1A 109.5 . . ?
O01H C1 H1B 109.5 . . ?
O01H C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
N005 C047 C03M C04Q -60.2(9) . . . . ?
N005 C047 C03M C053 119.8(7) . . . . ?
O007 C02N C040 C03J -37.3(10) . . . . ?
O007 C02N C040 C03Q -176.9(8) . . . . ?
O007 C02N C040 C046 91.1(9) . . . . ?
N00B C016 C039 C01T -52.0(9) . . . . ?
N00B C016 C039 C03T 84.1(8) . . . . ?
N00B C016 C039 C048 179.5(6) . . . . ?
N00B C03J C040 C02N -78.5(8) . . . . ?
N00B C03J C040 C03Q 59.3(10) . . . . ?
N00B C03J C040 C046 152.6(6) . . . . ?
N00B C04N C04V C056 -63.0(9) . . . . ?
N00B C04N C04V C05A 119.3(7) . . . . ?
O00D C00O C01C C00Y -156.3(7) . . . . ?
O00D C00O C01C C02F 66.1(8) . . . . ?
O00D C00O C01C C02G -61.8(9) . . . . ?
C00E C00Q C01Y C02X 176.5(7) . . . . ?
C00E C00Q C01Y C03P -1.0(10) . . . . ?
C00E C00Q C03O C021 -1.6(6) . . . . ?
C00E C021 C02C N005 -57.9(9) . . . . ?
C00E C021 C03O C00Q 1.5(6) . . . . ?
C00F C00P C01K C00M 0.0 . . . . ?
C00F C01I C02G C01C -178.1(7) . . . . ?
C00P C00F C025 C00U 0.0 . . . . ?
C00P C00F C01I C00Y -179.2(7) . . . . ?
C00P C00F C01I C02G 0.2(10) . . . . ?
C00P C01K C00M C00U 0.0 . . . . ?
C00P C01K C00M C02R -177.9(4) . . . . ?
C01K C00M C00U C025 0.0 . . . . ?
C01K C00M C02R C03A 29.7(5) . . . . ?
C01K C00M C02R C03E -149.9(3) . . . . ?
C00M C00U C025 C00F 0.0 . . . . ?
C00M C02R C03A C03X -179.6(4) . . . . ?
C00M C02R C03E C041 179.6(4) . . . . ?
C00U C00M C02R C03A -148.2(3) . . . . ?
C00U C00M C02R C03E 32.2(5) . . . . ?
C025 C00F C00P C01K 0.0 . . . . ?
C025 C00F C01I C00Y -0.5(10) . . . . ?
C025 C00F C01I C02G 179.0(7) . . . . ?
O00G C00O C01C C00Y 21.4(12) . . . . ?
O00G C00O C01C C02F -116.1(10) . . . . ?
O00G C00O C01C C02G 115.9(10) . . . . ?
C00H C02Y C044 C04M 0.0 . . . . ?
C00H C022 C00N C014 178.2(4) . . . . ?
C02Y C00H C01Z C01W 0.0 . . . . ?
C02Y C00H C022 C01E 28.8(5) . . . . ?
C02Y C00H C022 C00N -149.4(3) . . . . ?
C02Y C044 C04M C01W 0.0 . . . . ?
C044 C04M C01W C01Z 0.0 . . . . ?
C04M C01W C01Z C00H 0.0 . . . . ?
C01Z C00H C02Y C044 0.0 . . . . ?
C01Z C00H C022 C01E -152.5(3) . . . . ?
C01Z C00H C022 C00N 29.3(5) . . . . ?
O00I C01G O01H C1 -2(2) . . . . ?
O00I C01G C021 C00E 11.4(13) . . . . ?
O00I C01G C021 C02C -122.3(11) . . . . ?
O00I C01G C021 C03O 106.2(11) . . . . ?
C00J C012 C015 C04A 0.0 . . . . ?
C00J C01F C03D C035 -179.7(4) . . . . ?
C012 C00J C03G C04X 0.0 . . . . ?
C012 C00J C01F C00X -30.7(5) . . . . ?
C012 C00J C01F C03D 149.0(3) . . . . ?
C012 C015 C04A C04X 0.0 . . . . ?
C015 C04A C04X C03G 0.0 . . . . ?
C04A C04X C03G C00J 0.0 . . . . ?
C03G C00J C012 C015 0.0 . . . . ?
C03G C00J C01F C00X 148.9(3) . . . . ?
C03G C00J C01F C03D -31.4(5) . . . . ?
C00L C03K C049 C03H 0.0 . . . . ?
C00L C01M C01L C02M 177.3(4) . . . . ?
C03K C00L C027 C02O 0.0 . . . . ?
C03K C00L C01M C01A -25.8(5) . . . . ?
C03K C00L C01M C01L 156.9(3) . . . . ?
C03K C049 C03H C02O 0.0 . . . . ?
C049 C03H C02O C027 0.0 . . . . ?
C03H C02O C027 C00L 0.0 . . . . ?
C027 C00L C03K C049 0.0 . . . . ?
C027 C00L C01M C01A 153.8(3) . . . . ?
C027 C00L C01M C01L -23.5(5) . . . . ?
C00O C01C C02F N00A 50.9(8) . . . . ?
C00O C01C C02G C01I -114.7(7) . . . . ?
C00Q C00E C021 C01G 110.6(7) . . . . ?
C00Q C00E C021 C02C -115.9(7) . . . . ?
C00Q C00E C021 C03O -1.5(6) . . . . ?
C00Q C01Y C02X C02Z -177.5(5) . . . . ?
C00Q C01Y C03P C02E 177.5(5) . . . . ?
C00S C04K C042 C01V 0.0 . . . . ?
C00S C043 C046 C040 173.5(7) . . . . ?
C04K C00S C018 C030 0.0 . . . . ?
C04K C00S C043 C03Q -175.6(7) . . . . ?
C04K C00S C043 C046 9.0(10) . . . . ?
C04K C042 C01V C030 0.0 . . . . ?
C04K C042 C01V C02S 180.0(4) . . . . ?
C042 C01V C030 C018 0.0 . . . . ?
C042 C01V C02S C04W 29.6(5) . . . . ?
C042 C01V C02S C045 -151.5(4) . . . . ?
C01V C030 C018 C00S 0.0 . . . . ?
C01V C02S C04W C04Z 178.9(5) . . . . ?
C01V C02S C045 C050 -178.9(5) . . . . ?
C030 C01V C02S C04W -150.5(4) . . . . ?
C030 C01V C02S C045 28.4(5) . . . . ?
C018 C00S C04K C042 0.0 . . . . ?
C018 C00S C043 C03Q 4.7(11) . . . . ?
C018 C00S C043 C046 -170.7(7) . . . . ?
C00T C011 C02W C02U 0.0 . . . . ?
C00T C00Z C02E C03P 179.1(4) . . . . ?
C011 C00T C023 C04C 0.0 . . . . ?
C011 C00T C00Z C02Z 22.3(5) . . . . ?
C011 C00T C00Z C02E -156.8(3) . . . . ?
C011 C02W C02U C04C 0.0 . . . . ?
C02W C02U C04C C023 0.0 . . . . ?
C02U C04C C023 C00T 0.0 . . . . ?
C023 C00T C011 C02W 0.0 . . . . ?
C023 C00T C00Z C02Z -158.8(3) . . . . ?
C023 C00T C00Z C02E 22.1(5) . . . . ?
C00V C017 C01A C01M 0.0 . . . . ?
C00V C024 C03T C039 -178.2(7) . . . . ?
C00V C024 C048 C039 178.1(7) . . . . ?
C017 C00V C02M C01L 0.0 . . . . ?
C017 C00V C024 C03T 4.8(9) . . . . ?
C017 C00V C024 C048 -173.4(7) . . . . ?
C017 C01A C01M C00L -177.3(4) . . . . ?
C017 C01A C01M C01L 0.0 . . . . ?
C01A C01M C01L C02M 0.0 . . . . ?
C01M C00L C03K C049 179.6(4) . . . . ?
C01M C00L C027 C02O -179.6(5) . . . . ?
C01M C01L C02M C00V 0.0 . . . . ?
C02M C00V C017 C01A 0.0 . . . . ?
C02M C00V C024 C03T -176.4(6) . . . . ?
C02M C00V C024 C048 5.4(10) . . . . ?
C00W C019 C01D C00R 3.5(10) . . . . ?
C00W C019 C01D C02P 179.9(7) . . . . ?
C00W C019 C02J C02B -1.8(6) . . . . ?
C00W C02B C02J C019 1.5(5) . . . . ?
C00W C02B C037 N005 51.5(10) . . . . ?
C00W C02B C051 O04S -76.7(16) . . . . ?
C00W C02B C051 O05R 133.4(14) . . . . ?
C00Y C01C C02F N00A -83.9(8) . . . . ?
C00Y C01C C02G C01I -1.4(6) . . . . ?
C00Y C01I C02G C01C 1.5(6) . . . . ?
O010 C01P O01S C05M 1(2) . . . . ?
O010 C01P C03C C02T -13.1(15) . . . . ?
O010 C01P C03C C03F 125.5(12) . . . . ?
O010 C01P C03C C04I -105.3(12) . . . . ?
O013 C01T C039 C016 -62.2(9) . . . . ?
O013 C01T C039 C03T 160.3(7) . . . . ?
O013 C01T C039 C048 66.1(9) . . . . ?
C016 N00B C03J C040 -75.9(9) . . . . ?
C016 N00B C04N C04V -68.6(9) . . . . ?
C016 C039 C03T C024 111.8(7) . . . . ?
C016 C039 C048 C024 -116.9(6) . . . . ?
C019 C00W C02B C02J -1.7(6) . . . . ?
C019 C00W C02B C037 -119.1(8) . . . . ?
C019 C00W C02B C051 114.1(9) . . . . ?
C019 C01D C00R C01O 176.4(5) . . . . ?
C019 C01D C02P C02H -176.4(5) . . . . ?
C01B C04L C05L C05P 2(2) . . . . ?
C01B C04R C05C C05P 2.1(19) . . . . ?
C01C C00Y C01I C00F 178.1(7) . . . . ?
C01C C00Y C01I C02G -1.5(6) . . . . ?
C01D C019 C02J C02B 177.3(7) . . . . ?
C01D C00R C01O C01Q 0.0 . . . . ?
C00R C01D C02P C02H 0.0 . . . . ?
C00R C01O C01Q C02H 0.0 . . . . ?
C00R C01O C01Q C034 -178.4(4) . . . . ?
C01O C01Q C02H C02P 0.0 . . . . ?
C01O C01Q C034 C03V -26.4(5) . . . . ?
C01O C01Q C034 C03Y 150.4(3) . . . . ?
C01Q C02H C02P C01D 0.0 . . . . ?
C01Q C034 C03V C04O 176.8(5) . . . . ?
C01Q C034 C03Y C04F -176.8(5) . . . . ?
C02H C01Q C034 C03V 155.3(3) . . . . ?
C02H C01Q C034 C03Y -28.0(5) . . . . ?
C02P C01D C00R C01O 0.0 . . . . ?
C01G C021 C02C N005 75.0(9) . . . . ?
C01G C021 C03O C00Q -111.7(7) . . . . ?
O01H C01G C021 C00E -167.4(8) . . . . ?
O01H C01G C021 C02C 58.9(10) . . . . ?
O01H C01G C021 C03O -72.6(10) . . . . ?
C01I C00F C00P C01K 178.8(5) . . . . ?
C01I C00F C025 C00U -178.8(5) . . . . ?
C01I C00Y C01C C00O 115.1(6) . . . . ?
C01I C00Y C01C C02F -111.2(7) . . . . ?
C01I C00Y C01C C02G 1.4(6) . . . . ?
C01J C01U C01X C020 117.5(7) . . . . ?
C01J C01U C01X C02V 5.5(6) . . . . ?
C01J C01U C01X C033 -105.4(7) . . . . ?
C01J C02I C031 C00X -179.2(5) . . . . ?
C01J C02I C035 C03D 179.2(5) . . . . ?
C01P C03C C03F N00C -77.8(9) . . . . ?
C01P C03C C04I C03N 111.8(7) . . . . ?
O01S C01P C03C C02T 167.1(9) . . . . ?
O01S C01P C03C C03F -54.3(11) . . . . ?
O01S C01P C03C C04I 75.0(11) . . . . ?
C01T C039 C03T C024 -112.9(7) . . . . ?
C01T C039 C048 C024 114.7(7) . . . . ?
C01U C01J C02I C031 -6.1(10) . . . . ?
C01U C01J C02I C035 174.7(7) . . . . ?
C01U C01J C02V C01X 5.6(6) . . . . ?
C01U C01X C020 O009 175.9(7) . . . . ?
C01U C01X C020 O00K -9.2(12) . . . . ?
C01U C01X C02V C01J -5.0(5) . . . . ?
C01U C01X C033 N00A -59.8(9) . . . . ?
C01Y C00Q C03O C021 176.2(8) . . . . ?
C01Y C02X C02Z C00Z 0.0 . . . . ?
C02X C01Y C03P C02E 0.0 . . . . ?
C02X C02Z C00Z C00T -179.1(4) . . . . ?
C02X C02Z C00Z C02E 0.0 . . . . ?
C02Z C00Z C02E C03P 0.0 . . . . ?
C00Z C00T C011 C02W 178.9(4) . . . . ?
C00Z C00T C023 C04C -178.9(4) . . . . ?
C00Z C02E C03P C01Y 0.0 . . . . ?
C03P C01Y C02X C02Z 0.0 . . . . ?
C020 C01X C02V C01J -118.5(7) . . . . ?
C020 C01X C033 N00A 76.9(8) . . . . ?
C021 C00E C00Q C01Y -176.3(7) . . . . ?
C021 C00E C00Q C03O 1.6(6) . . . . ?
C021 C01G O01H C1 177.2(16) . . . . ?
C024 C00V C017 C01A 178.8(5) . . . . ?
C024 C00V C02M C01L -178.8(5) . . . . ?
O026 C02N C040 C03J 144.9(9) . . . . ?
O026 C02N C040 C03Q 5.3(12) . . . . ?
O026 C02N C040 C046 -86.7(11) . . . . ?
C028 C038 C03R C03L 0.8(5) . . . . ?
C028 C038 C03R C03U -121.8(7) . . . . ?
C028 C038 C03R C04U 113.6(9) . . . . ?
C028 C03L C03R C038 -0.9(6) . . . . ?
C028 C03L C03R C03U 114.7(8) . . . . ?
C028 C03L C03R C04U -112.4(8) . . . . ?
C02B C00W C019 C01D -177.2(7) . . . . ?
C02B C00W C019 C02J 1.8(6) . . . . ?
C02C N005 C037 C02B -86.9(8) . . . . ?
C02C N005 C047 C03M 163.3(7) . . . . ?
C02C C021 C03O C00Q 116.6(7) . . . . ?
O02D C01T C039 C016 116.7(11) . . . . ?
O02D C01T C039 C03T -20.8(13) . . . . ?
O02D C01T C039 C048 -115.1(11) . . . . ?
C02F N00A C033 C01X 75.6(8) . . . . ?
C02F N00A C04E C03Z 70.8(10) . . . . ?
C02F C01C C02G C01I 118.1(6) . . . . ?
C02G C01C C02F N00A 179.7(6) . . . . ?
C02I C01J C01U C01X 173.5(8) . . . . ?
C02I C01J C02V C01X -173.8(7) . . . . ?
C02I C031 C00X C01F 0.0 . . . . ?
C031 C02I C035 C03D 0.0 . . . . ?
C031 C00X C01F C00J 179.7(4) . . . . ?
C031 C00X C01F C03D 0.0 . . . . ?
C00X C01F C03D C035 0.0 . . . . ?
C01F C00J C012 C015 179.6(4) . . . . ?
C01F C00J C03G C04X -179.6(4) . . . . ?
C01F C03D C035 C02I 0.0 . . . . ?
C035 C02I C031 C00X 0.0 . . . . ?
C02J C019 C01D C00R -175.2(6) . . . . ?
C02J C019 C01D C02P 1.2(9) . . . . ?
C02J C02B C037 N005 -46.9(10) . . . . ?
C02J C02B C051 O04S 18.2(19) . . . . ?
C02J C02B C051 O05R -131.7(14) . . . . ?
C02N C040 C046 C043 114.3(7) . . . . ?
C02R C00M C00U C025 177.9(4) . . . . ?
C02R C03A C03X C02L 0.0 . . . . ?
C03A C02R C03E C041 0.0 . . . . ?
C03A C03X C02L C041 0.0 . . . . ?
C03X C02L C041 C03E 0.0 . . . . ?
C02L C041 C03E C02R 0.0 . . . . ?
C03E C02R C03A C03X 0.0 . . . . ?
C02S C01V C030 C018 -180.0(4) . . . . ?
C02S C04W C04Z C04D 0.0 . . . . ?
C04W C02S C045 C050 0.0 . . . . ?
C04W C04Z C04D C050 0.0 . . . . ?
C04Z C04D C050 C045 0.0 . . . . ?
C04D C050 C045 C02S 0.0 . . . . ?
C045 C02S C04W C04Z 0.0 . . . . ?
C02T C03C C03F N00C 59.1(10) . . . . ?
C02T C03C C04I C03N -0.9(6) . . . . ?
C02T C03N C02K C03S -1.2(10) . . . . ?
C02T C03N C02K C03I -179.1(7) . . . . ?
C02T C03N C04I C03C 1.0(6) . . . . ?
C02V C01J C01U C01X -5.8(6) . . . . ?
C02V C01J C02I C031 173.0(6) . . . . ?
C02V C01J C02I C035 -6.2(9) . . . . ?
C02V C01X C020 O009 -90.0(9) . . . . ?
C02V C01X C020 O00K 84.8(10) . . . . ?
C02V C01X C033 N00A -154.7(6) . . . . ?
C032 C01E C022 C00H -178.2(4) . . . . ?
C032 C01E C022 C00N 0.0 . . . . ?
C01E C032 C01N C028 177.2(5) . . . . ?
C01E C032 C01N C014 0.0 . . . . ?
C01E C022 C00N C014 0.0 . . . . ?
C022 C00H C02Y C044 178.7(4) . . . . ?
C022 C00H C01Z C01W -178.7(4) . . . . ?
C022 C00N C014 C01N 0.0 . . . . ?
C00N C014 C01N C028 -177.2(5) . . . . ?
C00N C014 C01N C032 0.0 . . . . ?
C01N C028 C038 C03R 179.8(7) . . . . ?
C01N C028 C03L C03R -179.8(8) . . . . ?
C01N C032 C01E C022 0.0 . . . . ?
C033 N00A C02F C01C 64.1(8) . . . . ?
C033 N00A C04E C03Z -152.9(7) . . . . ?
C033 C01X C020 O009 37.9(10) . . . . ?
C033 C01X C020 O00K -147.3(9) . . . . ?
C033 C01X C02V C01J 111.7(6) . . . . ?
C034 C01Q C02H C02P 178.4(4) . . . . ?
C034 C03V C04O C04P 0.0 . . . . ?
C03V C034 C03Y C04F 0.0 . . . . ?
C03V C04O C04P C04F 0.0 . . . . ?
C04O C04P C04F C03Y 0.0 . . . . ?
C04P C04F C03Y C034 0.0 . . . . ?
C03Y C034 C03V C04O 0.0 . . . . ?
C037 N005 C02C C021 157.6(6) . . . . ?
C037 N005 C047 C03M -72.7(9) . . . . ?
C037 C02B C02J C019 121.1(8) . . . . ?
C037 C02B C051 O04S 150.3(13) . . . . ?
C037 C02B C051 O05R 0.4(17) . . . . ?
C038 C028 C01N C032 -0.2(9) . . . . ?
C038 C028 C01N C014 177.0(6) . . . . ?
C038 C028 C03L C03R 0.9(6) . . . . ?
C038 C03R C03U N00C 50.4(10) . . . . ?
C038 C03R C04U O036 -39.5(15) . . . . ?
C038 C03R C04U O054 128.9(15) . . . . ?
C03C C01P O01S C05M -178.9(13) . . . . ?
C03C C02T C03N C02K 177.0(7) . . . . ?
C03C C02T C03N C04I -1.0(6) . . . . ?
C03F N00C C03U C03R 84.8(9) . . . . ?
C03F N00C C04H C01B -167.8(7) . . . . ?
C03F C03C C04I C03N -118.2(7) . . . . ?
C03J N00B C016 C039 -64.8(9) . . . . ?
C03J N00B C04N C04V 154.1(7) . . . . ?
C03J C040 C046 C043 -113.6(6) . . . . ?
C03L C028 C01N C032 -179.3(7) . . . . ?
C03L C028 C01N C014 -2.0(10) . . . . ?
C03L C028 C038 C03R -0.9(6) . . . . ?
C03L C03R C03U N00C -47.6(11) . . . . ?
C03L C03R C04U O036 52.7(14) . . . . ?
C03L C03R C04U O054 -138.9(15) . . . . ?
C03N C02T C03C C01P -108.1(8) . . . . ?
C03N C02T C03C C03F 114.4(7) . . . . ?
C03N C02T C03C C04I 0.9(6) . . . . ?
C03O C00Q C01Y C02X -0.6(11) . . . . ?
C03O C00Q C01Y C03P -178.1(7) . . . . ?
C03O C021 C02C N005 -154.4(6) . . . . ?
C03Q C040 C046 C043 2.8(6) . . . . ?
C03Q C043 C046 C040 -3.1(6) . . . . ?
C03S C02A C02Q C04J 0.0 . . . . ?
C03S C02A C02Q C01R 180.0(4) . . . . ?
C02A C03S C02K C03N -177.9(5) . . . . ?
C02A C03S C02K C03I 0.0 . . . . ?
C02A C02Q C04J C03I 0.0 . . . . ?
C02A C02Q C01R C03W -26.0(5) . . . . ?
C02A C02Q C01R C029 151.3(3) . . . . ?
C02Q C04J C03I C02K 0.0 . . . . ?
C04J C02Q C01R C03W 153.9(3) . . . . ?
C04J C02Q C01R C029 -28.7(5) . . . . ?
C04J C03I C02K C03N 177.9(5) . . . . ?
C04J C03I C02K C03S 0.0 . . . . ?
C02K C03N C04I C03C -177.0(8) . . . . ?
C02K C03S C02A C02Q 0.0 . . . . ?
C03T C024 C048 C039 -0.5(6) . . . . ?
C03T C039 C048 C024 0.5(6) . . . . ?
C03U N00C C03F C03C -158.7(7) . . . . ?
C03U N00C C04H C01B 67.7(9) . . . . ?
C03U C03R C04U O036 -167.9(12) . . . . ?
C03U C03R C04U O054 0.5(17) . . . . ?
C03W C04G C04B C03B 0.0 . . . . ?
C04G C03W C01R C02Q 177.3(5) . . . . ?
C04G C03W C01R C029 0.0 . . . . ?
C04G C04B C03B C029 0.0 . . . . ?
C04B C03B C029 C01R 0.0 . . . . ?
C03B C029 C01R C02Q -177.3(5) . . . . ?
C03B C029 C01R C03W 0.0 . . . . ?
C01R C02Q C04J C03I -180.0(4) . . . . ?
C01R C03W C04G C04B 0.0 . . . . ?
C03Z C052 C05D C059 0.0 . . . . ?
C052 C03Z C057 C05O 0.0 . . . . ?
C052 C03Z C04E N00A 59.4(9) . . . . ?
C052 C05D C059 C05O 0.0 . . . . ?
C05D C059 C05O C057 0.0 . . . . ?
C059 C05O C057 C03Z 0.0 . . . . ?
C057 C03Z C052 C05D 0.0 . . . . ?
C057 C03Z C04E N00A -121.1(8) . . . . ?
C040 C03Q C043 C00S -173.3(7) . . . . ?
C040 C03Q C043 C046 3.3(7) . . . . ?
C043 C00S C04K C042 -179.7(5) . . . . ?
C043 C00S C018 C030 179.7(5) . . . . ?
C043 C03Q C040 C02N -113.8(7) . . . . ?
C043 C03Q C040 C03J 106.4(8) . . . . ?
C043 C03Q C040 C046 -3.1(6) . . . . ?
C047 N005 C02C C021 -78.9(8) . . . . ?
C047 N005 C037 C02B 147.9(7) . . . . ?
C047 C03M C04Q C05G -180.0(8) . . . . ?
C047 C03M C053 C05E 180.0(8) . . . . ?
C048 C024 C03T C039 0.5(6) . . . . ?
C048 C039 C03T C024 -0.4(5) . . . . ?
C04E N00A C02F C01C -160.1(7) . . . . ?
C04E N00A C033 C01X -59.6(9) . . . . ?
C04E C03Z C052 C05D 179.5(6) . . . . ?
C04E C03Z C057 C05O -179.5(7) . . . . ?
C04H N00C C03F C03C 79.3(9) . . . . ?
C04H N00C C03U C03R -152.2(7) . . . . ?
C04H C01B C04L C05L -178.8(12) . . . . ?
C04H C01B C04R C05C 176.9(10) . . . . ?
C04I C03C C03F N00C 154.8(6) . . . . ?
C04I C03N C02K C03S 176.1(7) . . . . ?
C04I C03N C02K C03I -1.8(10) . . . . ?
C04L C01B C04H N00C -123.0(10) . . . . ?
C04L C01B C04R C05C -1.8(16) . . . . ?
C04L C05L C05P C05C -1(3) . . . . ?
C04N N00B C016 C039 158.7(7) . . . . ?
C04N N00B C03J C040 60.0(9) . . . . ?
C04N C04V C056 C05Q -177.8(7) . . . . ?
C04N C04V C05A C058 177.7(7) . . . . ?
C04R C01B C04H N00C 58.3(12) . . . . ?
C04R C01B C04L C05L -0.1(18) . . . . ?
C04R C05C C05P C05L 0(2) . . . . ?
C04T O00D C00O O00G 0.8(14) . . . . ?
C04T O00D C00O C01C 178.6(9) . . . . ?
C04U C03R C03U N00C 177.2(8) . . . . ?
C04V C056 C05Q C05B 0.0 . . . . ?
C056 C04V C05A C058 0.0 . . . . ?
C056 C05Q C05B C058 0.0 . . . . ?
C05Q C05B C058 C05A 0.0 . . . . ?
C05B C058 C05A C04V 0.0 . . . . ?
C05A C04V C056 C05Q 0.0 . . . . ?
C04Y O009 C020 O00K 6.7(14) . . . . ?
C04Y O009 C020 C01X -178.3(9) . . . . ?
C051 C02B C02J C019 -111.6(9) . . . . ?
C051 C02B C037 N005 -178.6(9) . . . . ?
C03M C04Q C05G C05J 0.0 . . . . ?
C04Q C03M C053 C05E 0.0 . . . . ?
C04Q C05G C05J C05E 0.0 . . . . ?
C05G C05J C05E C053 0.0 . . . . ?
C05J C05E C053 C03M 0.0 . . . . ?
C053 C03M C04Q C05G 0.0 . . . . ?
C05F O013 C01T O02D 1.5(16) . . . . ?
C05F O013 C01T C039 -179.6(10) . . . . ?
C05H O007 C02N O026 -1.5(15) . . . . ?
C05H O007 C02N C040 -179.4(10) . . . . ?
C05I O036 C04U C03R 174.7(12) . . . . ?
C05I O036 C04U O054 6(2) . . . . ?
C05N O04S C051 C02B -173.6(14) . . . . ?
C05N O04S C051 O05R -21(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.569
_oxdiff_exptl_absorpt_empirical_full_min 0.573
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.88(4)
2 0.12(4)

