# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_co_full
_database_code_depnum_ccdc_archive 'CCDC 1934790'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-07-24 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C83 H75 N9 O10'
_chemical_formula_sum            'C85 H77 Cl6 N9 O10'
_chemical_formula_weight         1597.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H80 N10 O12 Cl9'
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      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                   13.2948(5)
_cell_length_b                   18.1431(10)
_cell_length_c                   20.1869(9)
_cell_angle_alpha                109.695(5)
_cell_angle_beta                 98.506(4)
_cell_angle_gamma                100.557(4)
_cell_volume                     4389.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11404
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.7000
_cell_measurement_theta_min      3.4300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62904
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.529
_diffrn_reflns_theta_min         2.387
_diffrn_ambient_temperature      150
_diffrn_detector                 'Pilatus 200K'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -195.00 -15.00   1.00   20.00    -- -105.00  12.00 108.00  180
  2  ω    -60.00 -14.00   1.00    1.00    --    5.00  12.00-180.00   46
  3  ω   -195.00 -15.00   1.00   20.00    -- -105.00  60.00 -72.00  180
  4  ω   -195.00 -15.00   1.00   20.00    -- -105.00  60.00 108.00  180
  5  ω   -131.00  49.00   1.00    5.00    --  -41.00  60.00 -72.00  180
  6  ω   -195.00 -15.00   1.00   20.00    -- -105.00  60.00   0.00  180
  7  ω    -91.00  49.00   1.00    5.00    --  -41.00  60.00-180.00  140
  8  ω   -169.00 -15.00   1.00   20.00    -- -105.00  60.00-180.00  154
  9  ω   -195.00 -33.00   1.00   20.00    -- -105.00  12.00 -72.00  162
 10  ω   -100.00  49.00   1.00    5.00    --  -41.00  48.00  72.00  149
 11  ω   -167.00 -33.00   1.00   20.00    -- -105.00  60.00  72.00  134
 12  ω   -137.00 -29.00   1.00   20.00    -- -105.00  48.00 -36.00  108
 13  ω   -171.00 -59.00   1.00   20.00    -- -105.00  60.00-144.00  112
 14  ω   -174.00-106.00   1.00   20.00    -- -105.00  48.00 144.00   68
 15  ω   -160.00 -33.00   1.00   20.00    -- -105.00  60.00  36.00  127
 16  ω    -44.00  49.00   1.00    5.00    --  -41.00  60.00-108.00   93
 17  ω   -117.00 -55.00   1.00    5.00    --  -41.00  36.00  36.00   62
 18  ω   -160.00 -83.00   1.00   20.00    -- -105.00  36.00 144.00   77
 19  ω   -165.00 -96.00   1.00   20.00    -- -105.00  60.00-108.00   69
 20  ω    -26.00  49.00   1.00    5.00    --  -41.00  60.00   0.00   75
 21  ω   -164.00 -95.00   1.00   20.00    -- -105.00  60.00 -36.00   69
 22  ω   -164.00-119.00   1.00   20.00    -- -105.00  60.00 144.00   45
 23  ω      4.00  49.00   1.00    5.00    --  -41.00  60.00  72.00   45
 24  ω   -195.00 -35.00   1.00   20.00    -- -105.00  36.00   0.00  160
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0487779000
_diffrn_orient_matrix_UB_12      0.0842929000
_diffrn_orient_matrix_UB_13      0.0596333000
_diffrn_orient_matrix_UB_21      -0.0211125000
_diffrn_orient_matrix_UB_22      -0.0349855000
_diffrn_orient_matrix_UB_23      0.0577899000
_diffrn_orient_matrix_UB_31      0.1087217000
_diffrn_orient_matrix_UB_32      -0.0186584000
_diffrn_orient_matrix_UB_33      0.0054512000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Rigaku FRX (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10480
_reflns_number_total             17124
_reflns_odcompleteness_completeness 96.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.37
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         17124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.1084
_refine_ls_restrained_S_all      1.172
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3137
_refine_ls_wR_factor_ref         0.3534
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01V(H01V), C02B(H1AA), C02Z(H0AA), C034(H034), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C01J(H01G,H01H), C02P(H02P,H02Q), C02U(H02W,H02X)
2.c Aromatic/amide H refined with riding coordinates:
 N00D(H00D), N00I(H00I), N00J(H00J), C011(H011), C01A(H01D), C01B(H01E),
 C01D(H01F), C01K(H01K), C01L(H01L), C01N(H01N), C01P(H01P), C01R(H01R),
 C01T(H01T), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C023(H023),
 C024(H024), C026(H026), C027(H027), C02C(H02C), C02E(H02E), C02H(H02H),
 C02K(H02K), C02M(H02M), C02N(H02N), C02Q(H02R), C02T(H02V), C02V(H02Y),
 C02X(H02Z), C02Y(H02), C030(H030)
2.d Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C), C02J(H02A,H02B,H02D), C02L(H02F,H02G,H02I), C02O(H02J,
 H02L,H02O), C02R(H02S,H02T,H02U), C031(H03A,H03B,H03C), C032(H03D,H03E,H03F),
 C033(H03G,H03H,H03I), C035(H03J,H03K,H03L), C036(H03M,H03N,H03O), C4(H4A,H4B,
 H4C)
;
_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
Cl01 Cl 0.74624(11) 0.44959(10) 0.09556(8) 0.0887(4) Uani 1 1 d . . . . .
Cl02 Cl 0.92956(12) 0.49390(11) 0.21188(12) 0.1116(6) Uani 1 1 d . . . . .
Cl03 Cl 0.75220(13) 0.36499(13) 0.19183(13) 0.1177(7) Uani 1 1 d . . . . .
Cl00 Cl 0.1016(2) 0.64875(16) 0.37889(14) 0.1429(8) Uani 1 1 d . . . . .
O005 O 0.5386(2) 0.65255(18) 0.11899(17) 0.0582(7) Uani 1 1 d . . . . .
O006 O 0.3892(2) 0.55728(18) 0.05850(18) 0.0637(7) Uani 1 1 d . . . . .
O007 O 0.1139(2) 0.72323(18) 0.08642(18) 0.0626(7) Uani 1 1 d . . . . .
O008 O 0.6321(2) 1.04840(18) 0.28730(19) 0.0663(8) Uani 1 1 d . . . . .
O009 O 0.3130(2) 0.9021(2) 0.3538(2) 0.0700(9) Uani 1 1 d . . . . .
Cl1 Cl -0.0512(4) 0.6943(2) 0.4605(2) 0.1903(14) Uani 1 1 d . . . . .
N00B N 0.7276(2) 0.8789(2) 0.28483(19) 0.0548(8) Uani 1 1 d . . . . .
O00C O 0.7204(2) 0.6051(2) 0.2802(2) 0.0747(9) Uani 1 1 d . . . . .
N00D N 0.7034(2) 0.7292(2) 0.2836(2) 0.0563(8) Uani 1 1 d . . . . .
H00D H 0.656391 0.755709 0.281717 0.068 Uiso 1 1 calc R . . . .
N00E N 0.4375(2) 0.7669(2) 0.15525(19) 0.0539(8) Uani 1 1 d . . . . .
N00F N 0.5039(2) 0.6919(2) 0.2895(2) 0.0565(8) Uani 1 1 d . . . . .
O00G O 1.0226(2) 1.0342(2) 0.3355(3) 0.0845(11) Uani 1 1 d . . . . .
N00I N 0.5554(2) 0.9126(2) 0.2369(2) 0.0580(8) Uani 1 1 d . . . . .
H00I H 0.571013 0.866799 0.227964 0.070 Uiso 1 1 calc R . . . .
N00J N 0.4191(3) 0.8140(2) 0.3364(2) 0.0617(9) Uani 1 1 d . . . . .
H00J H 0.483952 0.813265 0.346595 0.074 Uiso 1 1 calc R . . . .
N00K N 0.3304(3) 0.4468(2) 0.1972(2) 0.0630(9) Uani 1 1 d . . . . .
O00L O 0.5981(3) 1.1735(2) 0.4671(3) 0.0993(13) Uani 1 1 d . . . . .
O00M O 0.8531(3) 0.8647(3) 0.4596(2) 0.1008(14) Uani 1 1 d . . . . .
N00N N 0.5839(3) 0.9297(3) 0.4180(2) 0.0667(9) Uani 1 1 d . . . . .
C00P C 0.4346(3) 0.6262(3) 0.0947(2) 0.0536(9) Uani 1 1 d . . . . .
C00Q C 0.3867(3) 0.8275(2) 0.1705(2) 0.0552(9) Uani 1 1 d . . . . .
C00R C 0.8062(3) 0.7723(3) 0.2910(2) 0.0537(9) Uani 1 1 d . . . . .
C00S C 0.4492(3) 0.9074(3) 0.2121(3) 0.0572(9) Uani 1 1 d . . . . .
C00T C 0.3797(3) 0.6931(3) 0.1157(2) 0.0544(9) Uani 1 1 d . . . . .
C00U C 0.2769(3) 0.8147(3) 0.1461(3) 0.0574(9) Uani 1 1 d . . . . .
C00W C 0.8171(3) 0.8531(3) 0.2950(2) 0.0531(9) Uani 1 1 d . . . . .
C00X C 0.2191(3) 0.7335(3) 0.1056(3) 0.0578(10) Uani 1 1 d . . . . .
C00Y C 0.6366(3) 0.9774(3) 0.2722(3) 0.0577(9) Uani 1 1 d . . . . .
N00Z N 0.7710(3) 0.8849(3) 0.4667(2) 0.0821(13) Uani 1 1 d . . . . .
C010 C 0.7370(3) 0.9539(3) 0.2898(2) 0.0564(9) Uani 1 1 d . . . . .
C011 C 0.2691(3) 0.6727(3) 0.0896(2) 0.0562(9) Uani 1 1 d . . . . .
H011 H 0.231913 0.619532 0.062478 0.067 Uiso 1 1 calc R . . . .
O012 O 0.6924(3) 0.8391(3) 0.4690(3) 0.1079(15) Uani 1 1 d . . . . .
C013 C 0.3962(3) 0.6718(3) 0.2752(2) 0.0563(9) Uani 1 1 d . . . . .
C014 C 0.3864(3) 0.5287(3) 0.2281(2) 0.0575(9) Uani 1 1 d . . . . .
C015 C 0.9185(3) 0.9045(3) 0.3092(2) 0.0585(10) Uani 1 1 d . . . . .
C016 C 0.5491(3) 0.6311(3) 0.2707(2) 0.0565(9) Uani 1 1 d . . . . .
C017 C 0.5956(3) 0.5915(3) 0.0974(3) 0.0628(10) Uani 1 1 d . . . . .
H01A H 0.586730 0.571453 0.045837 0.094 Uiso 1 1 calc GR . . . .
H01B H 0.569273 0.547827 0.111918 0.094 Uiso 1 1 calc GR . . . .
H01C H 0.668862 0.614434 0.119962 0.094 Uiso 1 1 calc GR . . . .
C018 C 0.3827(3) 0.3872(3) 0.1608(3) 0.0595(10) Uani 1 1 d . . . . .
C01A C 0.8330(3) 1.0117(3) 0.3084(3) 0.0619(10) Uani 1 1 d . . . . .
H01D H 0.835112 1.065083 0.314103 0.074 Uiso 1 1 calc R . . . .
C01B C 0.4947(3) 0.5501(3) 0.2421(3) 0.0610(10) Uani 1 1 d . . . . .
H01E H 0.531478 0.510112 0.232436 0.073 Uiso 1 1 calc R . . . .
C01C C 0.6671(3) 0.6536(3) 0.2789(2) 0.0576(9) Uani 1 1 d . . . . .
C01D C 0.4036(3) 0.9717(3) 0.2262(3) 0.0622(10) Uani 1 1 d . . . . .
H01F H 0.444474 1.024151 0.251902 0.075 Uiso 1 1 calc R . . . .
C01E C 0.3495(3) 0.7392(3) 0.2961(3) 0.0589(10) Uani 1 1 d . . . . .
C01F C 0.4860(3) 0.2748(3) 0.0914(3) 0.0612(10) Uani 1 1 d . . . . .
Cl6 Cl 0.0488(7) 0.5671(3) 0.4706(3) 0.299(4) Uani 1 1 d . . . . .
C01H C 0.3334(3) 0.5924(3) 0.2409(2) 0.0577(9) Uani 1 1 d . . . . .
C01I C 0.2406(3) 0.4174(3) 0.2210(3) 0.0611(10) Uani 1 1 d . . . . .
C01J C 0.0493(3) 0.6425(3) 0.0447(3) 0.0621(10) Uani 1 1 d . . . . .
H01G H 0.060449 0.606551 0.069788 0.075 Uiso 1 1 calc R . . . .
H01H H 0.066717 0.621786 -0.001994 0.075 Uiso 1 1 calc R . . . .
C01K C 0.2219(3) 0.5813(3) 0.2199(3) 0.0613(10) Uani 1 1 d . . . . .
H01K H 0.178185 0.529658 0.194956 0.074 Uiso 1 1 calc R . . . .
C01L C 0.3947(3) 0.3255(3) 0.1854(3) 0.0609(10) Uani 1 1 d . . . . .
H01L H 0.369288 0.322304 0.225158 0.073 Uiso 1 1 calc R . . . .
C01M C 0.4453(3) 0.2686(3) 0.1495(3) 0.0601(10) Uani 1 1 d . . . . .
C01N C 0.2309(3) 0.8807(3) 0.1626(3) 0.0650(11) Uani 1 1 d . . . . .
H01N H 0.158830 0.872828 0.147762 0.078 Uiso 1 1 calc R . . . .
C01O C 0.9241(3) 0.9867(3) 0.3179(3) 0.0632(10) Uani 1 1 d . . . . .
C01P C 1.0074(3) 0.8720(3) 0.3143(3) 0.0677(12) Uani 1 1 d . . . . .
H01P H 1.074435 0.903983 0.321850 0.081 Uiso 1 1 calc R . . . .
C01Q C 0.5358(4) 0.2081(3) 0.0655(3) 0.0664(11) Uani 1 1 d . . . . .
C01R C 0.2944(3) 0.9572(3) 0.2012(3) 0.0691(12) Uani 1 1 d . . . . .
H01R H 0.264180 1.000905 0.211074 0.083 Uiso 1 1 calc R . . . .
C01S C 0.4993(3) 0.9541(3) 0.4023(3) 0.0647(11) Uani 1 1 d . . . . .
C01T C 0.1804(3) 0.6472(3) 0.2370(3) 0.0673(11) Uani 1 1 d . . . . .
H01T H 0.108311 0.639271 0.222116 0.081 Uiso 1 1 calc R . . . .
C01U C 0.3993(3) 0.8888(3) 0.3621(3) 0.0616(10) Uani 1 1 d . . . . .
C01V C -0.0636(3) 0.6479(3) 0.0352(3) 0.0647(11) Uani 1 1 d . . . . .
H01V H -0.070872 0.687076 0.012376 0.078 Uiso 1 1 calc R . . . .
C01W C 0.2322(4) 0.4523(3) 0.2917(3) 0.0720(12) Uani 1 1 d . . . . .
H01W H 0.284330 0.496729 0.324208 0.086 Uiso 1 1 calc R . . . .
C01X C 0.8942(3) 0.7433(3) 0.2968(3) 0.0630(10) Uani 1 1 d . . . . .
H01X H 0.887862 0.690118 0.293107 0.076 Uiso 1 1 calc R . . . .
C01Y C 0.4216(3) 0.3925(3) 0.1022(3) 0.0628(10) Uani 1 1 d . . . . .
H01Y H 0.412957 0.434066 0.086433 0.075 Uiso 1 1 calc R . . . .
C01Z C 0.9935(3) 0.7939(3) 0.3082(3) 0.0677(12) Uani 1 1 d . . . . .
H01Z H 1.052097 0.773039 0.311757 0.081 Uiso 1 1 calc R . . . .
C021 C 0.6748(4) 0.9876(3) 0.4527(3) 0.0708(12) Uani 1 1 d . . . . .
C022 C 0.5243(4) 0.1620(3) 0.1092(3) 0.0678(11) Uani 1 1 d . . . . .
C023 C 0.4728(4) 0.3370(3) 0.0667(3) 0.0640(10) Uani 1 1 d . . . . .
H023 H 0.498125 0.340536 0.027084 0.077 Uiso 1 1 calc R . . . .
C024 C 0.1640(3) 0.3512(3) 0.1711(3) 0.0699(12) Uani 1 1 d . . . . .
H024 H 0.168946 0.328830 0.123291 0.084 Uiso 1 1 calc R . . . .
C025 C 0.4630(4) 0.1951(3) 0.1654(3) 0.0691(11) Uani 1 1 d . . . . .
C026 C 0.2417(3) 0.7257(3) 0.2758(3) 0.0680(12) Uani 1 1 d . . . . .
H026 H 0.210396 0.768812 0.287941 0.082 Uiso 1 1 calc R . . . .
C027 C 0.4951(4) 1.0349(3) 0.4183(3) 0.0699(12) Uani 1 1 d . . . . .
H027 H 0.432168 1.048454 0.407599 0.084 Uiso 1 1 calc R . . . .
C028 C 0.0777(3) 0.3188(3) 0.1954(4) 0.0770(14) Uani 1 1 d . . . . .
C029 C 0.0712(4) 0.3557(4) 0.2666(4) 0.0770(14) Uani 1 1 d . . . . .
C02A C 0.7701(4) 0.9658(4) 0.4736(3) 0.0813(15) Uani 1 1 d . . . . .
C02B C 0.7933(4) 0.4587(3) 0.1842(3) 0.0728(12) Uani 1 1 d . . . . .
H1AA H 0.762301 0.497527 0.216121 0.087 Uiso 1 1 calc R . . . .
C02C C 0.5874(4) 0.1874(3) 0.0099(3) 0.0733(12) Uani 1 1 d . . . . .
H02C H 0.594722 0.218123 -0.018611 0.088 Uiso 1 1 calc R . . . .
C02E C 0.1465(4) 0.4214(4) 0.3139(3) 0.0789(14) Uani 1 1 d . . . . .
H02E H 0.140255 0.445476 0.361182 0.095 Uiso 1 1 calc R . . . .
C02F C 0.5878(4) 1.0928(3) 0.4503(3) 0.0797(14) Uani 1 1 d . . . . .
C02G C 0.6814(4) 1.0698(4) 0.4682(3) 0.0775(14) Uani 1 1 d . . . . .
C02H C 0.6283(4) 0.1201(3) -0.0025(3) 0.0797(14) Uani 1 1 d . . . . .
H02H H 0.663621 0.105858 -0.039544 0.096 Uiso 1 1 calc R . . . .
C02I C -0.0244(4) 0.3086(4) 0.2786(4) 0.0874(18) Uani 1 1 d . . . . .
C02J C 0.5236(5) 0.2173(4) 0.2414(3) 0.0786(14) Uani 1 1 d . . . . .
H02A H 0.590650 0.253331 0.249180 0.118 Uiso 1 1 calc GR . . . .
H02B H 0.533858 0.169308 0.248594 0.118 Uiso 1 1 calc GR . . . .
H02D H 0.485078 0.243566 0.274906 0.118 Uiso 1 1 calc GR . . . .
C02K C 0.5647(5) 0.0939(3) 0.0956(3) 0.0797(14) Uani 1 1 d . . . . .
H02K H 0.556887 0.062365 0.123355 0.096 Uiso 1 1 calc R . . . .
C02L C -0.0951(4) 0.6772(4) 0.1072(3) 0.0817(15) Uani 1 1 d . . . . .
H02F H -0.087922 0.639883 0.130795 0.123 Uiso 1 1 calc GR . . . .
H02G H -0.166756 0.680621 0.099126 0.123 Uiso 1 1 calc GR . . . .
H02I H -0.050388 0.729600 0.137157 0.123 Uiso 1 1 calc GR . . . .
C02M C 0.6171(5) 0.0741(4) 0.0395(3) 0.0856(16) Uani 1 1 d . . . . .
H02M H 0.644926 0.029120 0.030259 0.103 Uiso 1 1 calc R . . . .
C02N C 0.7808(4) 1.1279(4) 0.4992(3) 0.0944(19) Uani 1 1 d . . . . .
H02N H 0.784866 1.182277 0.508504 0.113 Uiso 1 1 calc R . . . .
C02O C -0.1337(4) 0.5657(3) -0.0160(3) 0.0818(15) Uani 1 1 d . . . . .
H02J H -0.110319 0.548901 -0.060212 0.123 Uiso 1 1 calc GR . . . .
H02L H -0.204949 0.569716 -0.026004 0.123 Uiso 1 1 calc GR . . . .
H02O H -0.130089 0.526684 0.006184 0.123 Uiso 1 1 calc GR . . . .
C02P C 1.0366(4) 1.1183(3) 0.3429(4) 0.0842(16) Uani 1 1 d . . . . .
H02P H 0.997391 1.144615 0.376591 0.101 Uiso 1 1 calc R . . . .
H02Q H 1.010607 1.121113 0.296501 0.101 Uiso 1 1 calc R . . . .
C02Q C 0.8642(4) 1.0247(5) 0.5043(3) 0.0921(19) Uani 1 1 d . . . . .
H02R H 0.925186 1.010035 0.517800 0.111 Uiso 1 1 calc R . . . .
C02R C 0.3560(5) 0.1343(3) 0.1492(4) 0.0879(16) Uani 1 1 d . . . . .
H02S H 0.313491 0.158987 0.180261 0.132 Uiso 1 1 calc GR . . . .
H02T H 0.367236 0.087092 0.157541 0.132 Uiso 1 1 calc GR . . . .
H02U H 0.320907 0.119167 0.099708 0.132 Uiso 1 1 calc GR . . . .
C02S C -0.0719(4) 0.2428(4) 0.2122(4) 0.0912(18) Uani 1 1 d . . . . .
C02T C 0.8688(5) 1.1040(5) 0.5151(4) 0.104(2) Uani 1 1 d . . . . .
H02V H 0.933347 1.141986 0.533490 0.124 Uiso 1 1 calc R . . . .
C02U C 0.5083(5) 1.2006(4) 0.4463(5) 0.099(2) Uani 1 1 d . . . . .
H02W H 0.452360 1.183971 0.468123 0.119 Uiso 1 1 calc R . . . .
H02X H 0.482958 1.176823 0.394267 0.119 Uiso 1 1 calc R . . . .
C02V C -0.2034(5) 0.1984(5) 0.2661(6) 0.107(2) Uani 1 1 d . . . . .
H02Y H -0.263982 0.160647 0.262075 0.129 Uiso 1 1 calc R . . . .
C02W C -0.0096(4) 0.2461(4) 0.1546(4) 0.0887(16) Uani 1 1 d . . . . .
C02X C -0.1603(6) 0.2595(6) 0.3297(6) 0.110(3) Uani 1 1 d . . . . .
H02Z H -0.191442 0.263738 0.368704 0.131 Uiso 1 1 calc R . . . .
C02Y C -0.0667(5) 0.3183(5) 0.3381(5) 0.101(2) Uani 1 1 d . . . . .
H02 H -0.035994 0.361107 0.381808 0.122 Uiso 1 1 calc R . . . .
C02Z C 0.5397(6) 1.2925(4) 0.4716(5) 0.104(2) Uani 1 1 d . . . . .
H0AA H 0.484433 1.312188 0.450260 0.125 Uiso 1 1 calc R . . . .
C030 C -0.1609(5) 0.1898(5) 0.2066(5) 0.102(2) Uani 1 1 d . . . . .
H030 H -0.193509 0.147558 0.162845 0.123 Uiso 1 1 calc R . . . .
C031 C 0.0342(6) 0.1690(4) 0.1308(5) 0.106(2) Uani 1 1 d . . . . .
H03A H 0.083981 0.175448 0.102000 0.158 Uiso 1 1 calc GR . . . .
H03B H -0.022694 0.122462 0.102985 0.158 Uiso 1 1 calc GR . . . .
H03C H 0.068066 0.161956 0.172862 0.158 Uiso 1 1 calc GR . . . .
C032 C -0.0754(5) 0.2525(5) 0.0886(4) 0.106(2) Uani 1 1 d . . . . .
H03D H -0.096073 0.302525 0.102951 0.158 Uiso 1 1 calc GR . . . .
H03E H -0.136865 0.208099 0.068533 0.158 Uiso 1 1 calc GR . . . .
H03F H -0.034429 0.250819 0.052983 0.158 Uiso 1 1 calc GR . . . .
C033 C 1.2151(7) 1.1144(5) 0.3308(7) 0.150(4) Uani 1 1 d . . . . .
H03G H 1.216998 1.068302 0.343802 0.224 Uiso 1 1 calc GR . . . .
H03H H 1.284999 1.148221 0.343087 0.224 Uiso 1 1 calc GR . . . .
H03I H 1.187114 1.096554 0.279825 0.224 Uiso 1 1 calc GR . . . .
C034 C 1.1496(5) 1.1595(4) 0.3695(5) 0.107(2) Uani 1 1 d . . . . .
H034 H 1.169756 1.166162 0.420251 0.129 Uiso 1 1 calc R . . . .
C035 C 1.1692(6) 1.2427(6) 0.3660(7) 0.149(4) Uani 1 1 d . . . . .
H03J H 1.166827 1.237914 0.316914 0.223 Uiso 1 1 calc GR . . . .
H03K H 1.237131 1.274482 0.395548 0.223 Uiso 1 1 calc GR . . . .
H03L H 1.116206 1.268469 0.383272 0.223 Uiso 1 1 calc GR . . . .
C036 C 0.5602(15) 1.3265(6) 0.5487(6) 0.201(7) Uani 1 1 d . . . . .
H03M H 0.494920 1.321650 0.563840 0.302 Uiso 1 1 calc GR . . . .
H03N H 0.596577 1.382525 0.565714 0.302 Uiso 1 1 calc GR . . . .
H03O H 0.602722 1.298077 0.568398 0.302 Uiso 1 1 calc GR . . . .
C3 C 0.0091(14) 0.6188(7) 0.4178(6) 0.186(6) Uani 1 1 d . . . . .
H3 H -0.046546 0.578585 0.377767 0.224 Uiso 1 1 calc R . . . .
C4 C 0.6346(9) 1.3200(7) 0.4570(10) 0.183(6) Uani 1 1 d . . . . .
H4A H 0.690128 1.333739 0.498636 0.275 Uiso 1 1 calc GR . . . .
H4B H 0.633071 1.367061 0.445465 0.275 Uiso 1 1 calc GR . . . .
H4C H 0.646467 1.278487 0.416805 0.275 Uiso 1 1 calc GR . . . .


_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
Cl01 C02B 1.746(6) . ?
Cl02 C02B 1.743(5) . ?
Cl03 C02B 1.754(6) . ?
Cl00 C3 1.659(13) . ?
O005 C00P 1.335(5) . ?
O005 C017 1.439(5) . ?
O006 C00P 1.200(5) . ?
O007 C00X 1.356(5) . ?
O007 C01J 1.444(5) . ?
O008 C00Y 1.236(5) . ?
O009 C01U 1.213(5) . ?
Cl1 C3 1.753(15) . ?
N00B C00W 1.369(5) . ?
N00B C010 1.311(6) . ?
O00C C01C 1.231(5) . ?
N00D H00D 0.8600 . ?
N00D C00R 1.403(5) . ?
N00D C01C 1.334(6) . ?
N00E C00Q 1.366(5) . ?
N00E C00T 1.319(5) . ?
N00F C013 1.372(5) . ?
N00F C016 1.323(5) . ?
O00G C01O 1.352(5) . ?
O00G C02P 1.456(7) . ?
N00I H00I 0.8600 . ?
N00I C00S 1.400(5) . ?
N00I C00Y 1.341(6) . ?
N00J H00J 0.8600 . ?
N00J C01E 1.391(6) . ?
N00J C01U 1.370(6) . ?
N00K C014 1.408(6) . ?
N00K C018 1.442(6) . ?
N00K C01I 1.432(5) . ?
O00L C02F 1.361(7) . ?
O00L C02U 1.431(8) . ?
O00M N00Z 1.225(6) . ?
N00N C01S 1.317(6) . ?
N00N C021 1.357(6) . ?
C00P C00T 1.500(5) . ?
C00Q C00S 1.424(6) . ?
C00Q C00U 1.418(5) . ?
C00R C00W 1.420(6) . ?
C00R C01X 1.373(6) . ?
C00S C01D 1.377(6) . ?
C00T C011 1.421(5) . ?
C00U C00X 1.419(6) . ?
C00U C01N 1.408(6) . ?
C00W C015 1.419(6) . ?
C00X C011 1.362(6) . ?
C00Y C010 1.503(5) . ?
N00Z O012 1.228(7) . ?
N00Z C02A 1.430(9) . ?
C010 C01A 1.405(6) . ?
C011 H011 0.9300 . ?
C013 C01E 1.437(6) . ?
C013 C01H 1.402(6) . ?
C014 C01B 1.381(6) . ?
C014 C01H 1.432(6) . ?
C015 C01O 1.427(7) . ?
C015 C01P 1.420(6) . ?
C016 C01B 1.391(6) . ?
C016 C01C 1.516(5) . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 0.9600 . ?
C018 C01L 1.394(6) . ?
C018 C01Y 1.385(7) . ?
C01A H01D 0.9300 . ?
C01A C01O 1.379(6) . ?
C01B H01E 0.9300 . ?
C01D H01F 0.9300 . ?
C01D C01R 1.409(6) . ?
C01E C026 1.382(6) . ?
C01F C01M 1.392(7) . ?
C01F C01Q 1.466(6) . ?
C01F C023 1.405(7) . ?
Cl6 C3 1.728(14) . ?
C01H C01K 1.438(6) . ?
C01I C01W 1.384(7) . ?
C01I C024 1.388(7) . ?
C01J H01G 0.9700 . ?
C01J H01H 0.9700 . ?
C01J C01V 1.509(6) . ?
C01K H01K 0.9300 . ?
C01K C01T 1.369(7) . ?
C01L H01L 0.9300 . ?
C01L C01M 1.391(6) . ?
C01M C025 1.524(6) . ?
C01N H01N 0.9300 . ?
C01N C01R 1.375(7) . ?
C01P H01P 0.9300 . ?
C01P C01Z 1.356(7) . ?
C01Q C022 1.410(7) . ?
C01Q C02C 1.382(7) . ?
C01R H01R 0.9300 . ?
C01S C01U 1.511(6) . ?
C01S C027 1.405(7) . ?
C01T H01T 0.9300 . ?
C01T C026 1.393(7) . ?
C01V H01V 0.9800 . ?
C01V C02L 1.520(8) . ?
C01V C02O 1.526(7) . ?
C01W H01W 0.9300 . ?
C01W C02E 1.378(7) . ?
C01X H01X 0.9300 . ?
C01X C01Z 1.400(6) . ?
C01Y H01Y 0.9300 . ?
C01Y C023 1.378(7) . ?
C01Z H01Z 0.9300 . ?
C021 C02A 1.441(7) . ?
C021 C02G 1.400(9) . ?
C022 C025 1.519(7) . ?
C022 C02K 1.396(7) . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C024 C028 1.421(7) . ?
C025 C02J 1.504(8) . ?
C025 C02R 1.545(8) . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C027 C02F 1.369(7) . ?
C028 C029 1.390(9) . ?
C028 C02W 1.479(8) . ?
C029 C02E 1.359(9) . ?
C029 C02I 1.495(7) . ?
C02A C02Q 1.388(8) . ?
C02B H1AA 0.9800 . ?
C02C H02C 0.9300 . ?
C02C C02H 1.388(8) . ?
C02E H02E 0.9300 . ?
C02F C02G 1.419(8) . ?
C02G C02N 1.432(8) . ?
C02H H02H 0.9300 . ?
C02H C02M 1.382(9) . ?
C02I C02S 1.420(10) . ?
C02I C02Y 1.372(10) . ?
C02J H02A 0.9600 . ?
C02J H02B 0.9600 . ?
C02J H02D 0.9600 . ?
C02K H02K 0.9300 . ?
C02K C02M 1.395(9) . ?
C02L H02F 0.9600 . ?
C02L H02G 0.9600 . ?
C02L H02I 0.9600 . ?
C02M H02M 0.9300 . ?
C02N H02N 0.9300 . ?
C02N C02T 1.351(10) . ?
C02O H02J 0.9600 . ?
C02O H02L 0.9600 . ?
C02O H02O 0.9600 . ?
C02P H02P 0.9700 . ?
C02P H02Q 0.9700 . ?
C02P C034 1.478(8) . ?
C02Q H02R 0.9300 . ?
C02Q C02T 1.370(11) . ?
C02R H02S 0.9600 . ?
C02R H02T 0.9600 . ?
C02R H02U 0.9600 . ?
C02S C02W 1.534(10) . ?
C02S C030 1.345(9) . ?
C02T H02V 0.9300 . ?
C02U H02W 0.9700 . ?
C02U H02X 0.9700 . ?
C02U C02Z 1.524(9) . ?
C02V H02Y 0.9300 . ?
C02V C02X 1.340(12) . ?
C02V C030 1.376(12) . ?
C02W C031 1.566(10) . ?
C02W C032 1.533(9) . ?
C02X H02Z 0.9300 . ?
C02X C02Y 1.429(10) . ?
C02Y H02 0.9300 . ?
C02Z H0AA 0.9800 . ?
C02Z C036 1.429(13) . ?
C02Z C4 1.380(14) . ?
C030 H030 0.9300 . ?
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 1.438(11) . ?
C034 H034 0.9800 . ?
C034 C035 1.512(11) . ?
C035 H03J 0.9600 . ?
C035 H03K 0.9600 . ?
C035 H03L 0.9600 . ?
C036 H03M 0.9600 . ?
C036 H03N 0.9600 . ?
C036 H03O 0.9600 . ?
C3 H3 0.9800 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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
C00P O005 C017 114.9(3) . . ?
C00X O007 C01J 118.3(3) . . ?
C010 N00B C00W 118.3(3) . . ?
C00R N00D H00D 114.9 . . ?
C01C N00D H00D 114.9 . . ?
C01C N00D C00R 130.3(3) . . ?
C00T N00E C00Q 117.1(3) . . ?
C016 N00F C013 116.4(4) . . ?
C01O O00G C02P 119.0(4) . . ?
C00S N00I H00I 114.7 . . ?
C00Y N00I H00I 114.7 . . ?
C00Y N00I C00S 130.5(4) . . ?
C01E N00J H00J 115.3 . . ?
C01U N00J H00J 115.3 . . ?
C01U N00J C01E 129.3(3) . . ?
C014 N00K C018 118.7(3) . . ?
C014 N00K C01I 121.5(4) . . ?
C01I N00K C018 116.2(4) . . ?
C02F O00L C02U 118.9(4) . . ?
C01S N00N C021 117.2(5) . . ?
O005 C00P C00T 112.5(3) . . ?
O006 C00P O005 124.3(3) . . ?
O006 C00P C00T 123.1(3) . . ?
N00E C00Q C00S 117.2(3) . . ?
N00E C00Q C00U 123.4(4) . . ?
C00U C00Q C00S 119.4(4) . . ?
N00D C00R C00W 115.4(3) . . ?
C01X C00R N00D 125.4(4) . . ?
C01X C00R C00W 119.2(4) . . ?
N00I C00S C00Q 114.7(3) . . ?
C01D C00S N00I 125.3(4) . . ?
C01D C00S C00Q 120.0(4) . . ?
N00E C00T C00P 118.1(3) . . ?
N00E C00T C011 124.5(4) . . ?
C011 C00T C00P 117.5(4) . . ?
C00X C00U C00Q 116.6(4) . . ?
C01N C00U C00Q 119.9(4) . . ?
C01N C00U C00X 123.5(4) . . ?
N00B C00W C00R 117.9(3) . . ?
N00B C00W C015 122.0(4) . . ?
C015 C00W C00R 120.1(3) . . ?
O007 C00X C00U 114.8(3) . . ?
O007 C00X C011 124.7(4) . . ?
C011 C00X C00U 120.5(3) . . ?
O008 C00Y N00I 125.1(4) . . ?
O008 C00Y C010 122.9(4) . . ?
N00I C00Y C010 112.0(4) . . ?
O00M N00Z O012 122.6(6) . . ?
O00M N00Z C02A 117.2(5) . . ?
O012 N00Z C02A 120.2(5) . . ?
N00B C010 C00Y 116.4(4) . . ?
N00B C010 C01A 124.8(4) . . ?
C01A C010 C00Y 118.9(4) . . ?
C00T C011 H011 121.0 . . ?
C00X C011 C00T 118.0(4) . . ?
C00X C011 H011 121.0 . . ?
N00F C013 C01E 115.1(4) . . ?
N00F C013 C01H 124.1(4) . . ?
C01H C013 C01E 120.8(3) . . ?
N00K C014 C01H 121.5(4) . . ?
C01B C014 N00K 120.7(4) . . ?
C01B C014 C01H 117.6(4) . . ?
C00W C015 C01O 117.1(4) . . ?
C00W C015 C01P 118.8(4) . . ?
C01P C015 C01O 124.1(4) . . ?
N00F C016 C01B 124.1(4) . . ?
N00F C016 C01C 116.4(4) . . ?
C01B C016 C01C 119.5(4) . . ?
O005 C017 H01A 109.5 . . ?
O005 C017 H01B 109.5 . . ?
O005 C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
C01L C018 N00K 119.9(4) . . ?
C01Y C018 N00K 119.5(4) . . ?
C01Y C018 C01L 120.6(4) . . ?
C010 C01A H01D 121.2 . . ?
C01O C01A C010 117.7(4) . . ?
C01O C01A H01D 121.2 . . ?
C014 C01B C016 120.2(4) . . ?
C014 C01B H01E 119.9 . . ?
C016 C01B H01E 119.9 . . ?
O00C C01C N00D 125.7(4) . . ?
O00C C01C C016 121.6(4) . . ?
N00D C01C C016 112.6(3) . . ?
C00S C01D H01F 120.3 . . ?
C00S C01D C01R 119.3(4) . . ?
C01R C01D H01F 120.3 . . ?
N00J C01E C013 115.6(3) . . ?
C026 C01E N00J 125.2(4) . . ?
C026 C01E C013 119.2(4) . . ?
C01M C01F C01Q 108.2(4) . . ?
C01M C01F C023 120.1(4) . . ?
C023 C01F C01Q 131.6(5) . . ?
C013 C01H C014 117.0(3) . . ?
C013 C01H C01K 117.9(4) . . ?
C014 C01H C01K 125.1(4) . . ?
C01W C01I N00K 121.1(4) . . ?
C01W C01I C024 121.4(4) . . ?
C024 C01I N00K 117.5(5) . . ?
O007 C01J H01G 110.3 . . ?
O007 C01J H01H 110.3 . . ?
O007 C01J C01V 107.1(4) . . ?
H01G C01J H01H 108.5 . . ?
C01V C01J H01G 110.3 . . ?
C01V C01J H01H 110.3 . . ?
C01H C01K H01K 120.2 . . ?
C01T C01K C01H 119.5(4) . . ?
C01T C01K H01K 120.2 . . ?
C018 C01L H01L 120.6 . . ?
C01M C01L C018 118.9(4) . . ?
C01M C01L H01L 120.6 . . ?
C01F C01M C025 112.1(4) . . ?
C01L C01M C01F 120.5(4) . . ?
C01L C01M C025 127.4(4) . . ?
C00U C01N H01N 120.6 . . ?
C01R C01N C00U 118.9(4) . . ?
C01R C01N H01N 120.6 . . ?
O00G C01O C015 114.8(4) . . ?
O00G C01O C01A 125.3(4) . . ?
C01A C01O C015 119.9(4) . . ?
C015 C01P H01P 120.4 . . ?
C01Z C01P C015 119.3(4) . . ?
C01Z C01P H01P 120.4 . . ?
C022 C01Q C01F 107.8(4) . . ?
C02C C01Q C01F 131.1(5) . . ?
C02C C01Q C022 121.1(5) . . ?
C01D C01R H01R 118.8 . . ?
C01N C01R C01D 122.4(4) . . ?
C01N C01R H01R 118.8 . . ?
N00N C01S C01U 116.6(4) . . ?
N00N C01S C027 125.5(4) . . ?
C027 C01S C01U 117.9(4) . . ?
C01K C01T H01T 118.6 . . ?
C01K C01T C026 122.7(4) . . ?
C026 C01T H01T 118.6 . . ?
O009 C01U N00J 125.1(4) . . ?
O009 C01U C01S 123.5(4) . . ?
N00J C01U C01S 111.4(3) . . ?
C01J C01V H01V 108.0 . . ?
C01J C01V C02L 111.8(4) . . ?
C01J C01V C02O 108.8(4) . . ?
C02L C01V H01V 108.0 . . ?
C02L C01V C02O 112.1(4) . . ?
C02O C01V H01V 108.0 . . ?
C01I C01W H01W 120.0 . . ?
C02E C01W C01I 120.0(5) . . ?
C02E C01W H01W 120.0 . . ?
C00R C01X H01X 120.0 . . ?
C00R C01X C01Z 120.1(4) . . ?
C01Z C01X H01X 120.0 . . ?
C018 C01Y H01Y 119.5 . . ?
C023 C01Y C018 120.9(4) . . ?
C023 C01Y H01Y 119.5 . . ?
C01P C01Z C01X 122.5(4) . . ?
C01P C01Z H01Z 118.8 . . ?
C01X C01Z H01Z 118.8 . . ?
N00N C021 C02A 120.5(5) . . ?
N00N C021 C02G 122.4(5) . . ?
C02G C021 C02A 117.1(5) . . ?
C01Q C022 C025 111.6(4) . . ?
C02K C022 C01Q 119.5(5) . . ?
C02K C022 C025 128.8(5) . . ?
C01F C023 H023 120.5 . . ?
C01Y C023 C01F 119.0(4) . . ?
C01Y C023 H023 120.5 . . ?
C01I C024 H024 121.1 . . ?
C01I C024 C028 117.8(5) . . ?
C028 C024 H024 121.1 . . ?
C01M C025 C02R 109.4(4) . . ?
C022 C025 C01M 100.1(4) . . ?
C022 C025 C02R 110.0(5) . . ?
C02J C025 C01M 112.5(4) . . ?
C02J C025 C022 112.7(4) . . ?
C02J C025 C02R 111.5(5) . . ?
C01E C026 C01T 119.5(4) . . ?
C01E C026 H026 120.2 . . ?
C01T C026 H026 120.2 . . ?
C01S C027 H027 121.5 . . ?
C02F C027 C01S 117.0(5) . . ?
C02F C027 H027 121.5 . . ?
C024 C028 C02W 128.2(6) . . ?
C029 C028 C024 119.3(5) . . ?
C029 C028 C02W 112.5(5) . . ?
C028 C029 C02I 108.5(6) . . ?
C02E C029 C028 121.5(5) . . ?
C02E C029 C02I 130.0(6) . . ?
N00Z C02A C021 122.1(5) . . ?
C02Q C02A N00Z 117.7(5) . . ?
C02Q C02A C021 120.1(6) . . ?
Cl01 C02B Cl03 109.3(3) . . ?
Cl01 C02B H1AA 108.2 . . ?
Cl02 C02B Cl01 112.5(3) . . ?
Cl02 C02B Cl03 110.5(3) . . ?
Cl02 C02B H1AA 108.2 . . ?
Cl03 C02B H1AA 108.2 . . ?
C01Q C02C H02C 120.6 . . ?
C01Q C02C C02H 118.8(5) . . ?
C02H C02C H02C 120.6 . . ?
C01W C02E H02E 120.0 . . ?
C029 C02E C01W 120.0(6) . . ?
C029 C02E H02E 120.0 . . ?
O00L C02F C027 124.5(5) . . ?
O00L C02F C02G 115.9(5) . . ?
C027 C02F C02G 119.6(5) . . ?
C021 C02G C02F 118.1(5) . . ?
C021 C02G C02N 120.3(5) . . ?
C02F C02G C02N 121.6(6) . . ?
C02C C02H H02H 119.6 . . ?
C02M C02H C02C 120.8(5) . . ?
C02M C02H H02H 119.6 . . ?
C02S C02I C029 106.5(6) . . ?
C02Y C02I C029 132.5(7) . . ?
C02Y C02I C02S 121.0(6) . . ?
C025 C02J H02A 109.5 . . ?
C025 C02J H02B 109.5 . . ?
C025 C02J H02D 109.5 . . ?
H02A C02J H02B 109.5 . . ?
H02A C02J H02D 109.5 . . ?
H02B C02J H02D 109.5 . . ?
C022 C02K H02K 120.6 . . ?
C02M C02K C022 118.8(5) . . ?
C02M C02K H02K 120.6 . . ?
C01V C02L H02F 109.5 . . ?
C01V C02L H02G 109.5 . . ?
C01V C02L H02I 109.5 . . ?
H02F C02L H02G 109.5 . . ?
H02F C02L H02I 109.5 . . ?
H02G C02L H02I 109.5 . . ?
C02H C02M C02K 121.0(5) . . ?
C02H C02M H02M 119.5 . . ?
C02K C02M H02M 119.5 . . ?
C02G C02N H02N 119.9 . . ?
C02T C02N C02G 120.3(7) . . ?
C02T C02N H02N 119.9 . . ?
C01V C02O H02J 109.5 . . ?
C01V C02O H02L 109.5 . . ?
C01V C02O H02O 109.5 . . ?
H02J C02O H02L 109.5 . . ?
H02J C02O H02O 109.5 . . ?
H02L C02O H02O 109.5 . . ?
O00G C02P H02P 109.9 . . ?
O00G C02P H02Q 109.9 . . ?
O00G C02P C034 108.8(5) . . ?
H02P C02P H02Q 108.3 . . ?
C034 C02P H02P 109.9 . . ?
C034 C02P H02Q 109.9 . . ?
C02A C02Q H02R 119.4 . . ?
C02T C02Q C02A 121.1(6) . . ?
C02T C02Q H02R 119.4 . . ?
C025 C02R H02S 109.5 . . ?
C025 C02R H02T 109.5 . . ?
C025 C02R H02U 109.5 . . ?
H02S C02R H02T 109.5 . . ?
H02S C02R H02U 109.5 . . ?
H02T C02R H02U 109.5 . . ?
C02I C02S C02W 110.6(5) . . ?
C030 C02S C02I 119.8(7) . . ?
C030 C02S C02W 129.5(8) . . ?
C02N C02T C02Q 120.8(6) . . ?
C02N C02T H02V 119.6 . . ?
C02Q C02T H02V 119.6 . . ?
O00L C02U H02W 109.9 . . ?
O00L C02U H02X 109.9 . . ?
O00L C02U C02Z 108.8(5) . . ?
H02W C02U H02X 108.3 . . ?
C02Z C02U H02W 109.9 . . ?
C02Z C02U H02X 109.9 . . ?
C02X C02V H02Y 119.0 . . ?
C02X C02V C030 122.0(7) . . ?
C030 C02V H02Y 119.0 . . ?
C028 C02W C02S 101.9(6) . . ?
C028 C02W C031 110.1(5) . . ?
C028 C02W C032 112.8(5) . . ?
C02S C02W C031 109.0(5) . . ?
C032 C02W C02S 112.7(5) . . ?
C032 C02W C031 110.1(6) . . ?
C02V C02X H02Z 119.7 . . ?
C02V C02X C02Y 120.5(7) . . ?
C02Y C02X H02Z 119.7 . . ?
C02I C02Y C02X 116.9(8) . . ?
C02I C02Y H02 121.5 . . ?
C02X C02Y H02 121.5 . . ?
C02U C02Z H0AA 110.8 . . ?
C036 C02Z C02U 109.0(8) . . ?
C036 C02Z H0AA 110.8 . . ?
C4 C02Z C02U 112.0(8) . . ?
C4 C02Z H0AA 110.8 . . ?
C4 C02Z C036 103.3(11) . . ?
C02S C030 C02V 119.6(8) . . ?
C02S C030 H030 120.2 . . ?
C02V C030 H030 120.2 . . ?
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 . . ?
C02W C032 H03D 109.5 . . ?
C02W C032 H03E 109.5 . . ?
C02W 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 . . ?
C02P C034 H034 107.9 . . ?
C02P C034 C035 110.2(6) . . ?
C033 C034 C02P 113.1(7) . . ?
C033 C034 H034 107.9 . . ?
C033 C034 C035 109.9(8) . . ?
C035 C034 H034 107.9 . . ?
C034 C035 H03J 109.5 . . ?
C034 C035 H03K 109.5 . . ?
C034 C035 H03L 109.5 . . ?
H03J C035 H03K 109.5 . . ?
H03J C035 H03L 109.5 . . ?
H03K C035 H03L 109.5 . . ?
C02Z C036 H03M 109.5 . . ?
C02Z C036 H03N 109.5 . . ?
C02Z C036 H03O 109.5 . . ?
H03M C036 H03N 109.5 . . ?
H03M C036 H03O 109.5 . . ?
H03N C036 H03O 109.5 . . ?
Cl00 C3 Cl1 114.3(7) . . ?
Cl00 C3 Cl6 112.9(11) . . ?
Cl00 C3 H3 104.9 . . ?
Cl1 C3 H3 104.9 . . ?
Cl6 C3 Cl1 113.7(6) . . ?
Cl6 C3 H3 104.9 . . ?
C02Z C4 H4A 109.5 . . ?
C02Z C4 H4B 109.5 . . ?
C02Z C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_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 0.000 444.0 117.8 ?
2 0.500 0.500 0.500 346.2 119.5 ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.807
_oxdiff_exptl_absorpt_empirical_full_min 0.539
_chemical_properties_physical    Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aa-q4fluo_a
_database_code_depnum_ccdc_archive 'CCDC 1934840'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-07-24 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
b.kauffmann@iecb.u-bordeaux.fr
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C H Cl3), C6 H14, C71 H61 N9 O10'
_chemical_formula_sum            'C80 H78 Cl9 N9 O10'
_chemical_formula_weight         1644.56
_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      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                   13.4624(3)
_cell_length_b                   17.3266(2)
_cell_length_c                   17.4125(3)
_cell_angle_alpha                78.3760(10)
_cell_angle_beta                 82.129(2)
_cell_angle_gamma                88.2630(10)
_cell_volume                     3940.80(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15424
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.492
_cell_measurement_theta_min      2.604
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.339
_exptl_absorpt_coefficient_mu    3.451
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  0.43893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52189
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.492
_diffrn_reflns_theta_min         2.604
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku FRX AFC10'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14927
_reflns_number_total             15424
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.636
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.00035(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         15424
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0780
_refine_ls_restrained_S_all      1.054
_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)+(0.1371P)²+6.8080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2247
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C02T-C02Y
 1.54 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C022(H022), C02G(H02J), C02I(H6AA), C02P(H7AA), C02R(H8AA), C02T(H02Z)
3.b Secondary CH2 refined with riding coordinates:
 C01Z(H01A,H01C), C02B(H02B,H02C), C02N(H02V,H02W), C02S(H1AA,HB), C02U(H2AA,
 HC), C02V(H3AA,HD), C02X(H4AA,HG)
3.c Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C010(H010), C014(H014), C015(H015), C01B(H01B), C01D(H01D),
 C01F(H01F), C01I(H01I), C01J(H01J), C01K(H01K), C01N(H01N), C01R(H01R),
 C01S(H01S), C01U(H01U), C01W(H01W), C020(H020), C023(H023), C025(H025),
 C026(H026), C027(H027), C028(H028), C02A(H02A), C02C(H02D), C02D(H02E),
 C02F(H02I), C02H(H02K), C02L(H02R), C02O(H02X)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C02E(H02F,H02G,H02H), C02J(H02L,H02M,H02N), C02K(H02O,H02P,
 H02Q), C02M(H02S,H02T,H02U), C02Q(H02Y,H,HA), C02W(H02,HE,HF), C02Y(H0AA,HH,
 HI), C02Z(H5AA,HJ,HK)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.74331(6) 0.13864(5) 0.43645(5) 0.0376(2) Uani 1 1 d . . . . .
Cl2 Cl 0.78401(6) 0.30424(5) 0.41906(5) 0.0394(2) Uani 1 1 d . . . . .
C2 C 0.8388(8) -0.1351(6) -0.0178(5) 0.123(3) Uani 1 1 d . . . . .
H2A H 0.778083 -0.111106 -0.037690 0.184 Uiso 1 1 calc GR . . . .
H2B H 0.840200 -0.126728 0.036041 0.184 Uiso 1 1 calc GR . . . .
H2C H 0.839013 -0.191745 -0.017356 0.184 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.68769(7) 0.21667(6) 0.56804(5) 0.0425(2) Uani 1 1 d . . . . .
Cl4 Cl 0.29556(7) 0.74739(6) 0.25180(6) 0.0470(2) Uani 1 1 d . . . . .
Cl5 Cl 0.14715(10) 0.67623(8) 0.18600(8) 0.0701(4) Uani 1 1 d . . . . .
H00I H 0.348(3) 0.350(3) 0.292(3) 0.037(11) Uiso 1 1 d . . . . .
Cl6 Cl 0.69183(11) 0.00280(7) 0.04369(8) 0.0694(3) Uani 1 1 d . . . . .
Cl7 Cl 0.54267(11) 0.11018(9) -0.01701(9) 0.0753(4) Uani 1 1 d . . . . .
Cl8 Cl 0.10837(10) 0.69984(10) 0.34789(10) 0.0868(5) Uani 1 1 d . . . . .
Cl9 Cl 0.74588(12) 0.16347(9) -0.02966(10) 0.0826(4) Uani 1 1 d . . . . .
H00M H 0.555(3) 0.371(2) 0.348(2) 0.018(10) Uiso 1 1 d . . . . .
O00A O 0.66531(15) 0.48939(12) 0.23772(12) 0.0245(4) Uani 1 1 d . . . . .
O00B O 0.46456(16) 0.18574(11) 0.51206(12) 0.0258(4) Uani 1 1 d . . . . .
O00C O 0.24568(15) 0.47360(12) 0.58999(12) 0.0246(4) Uani 1 1 d . . . . .
O00D O 0.88828(15) 0.27944(13) 0.12351(12) 0.0271(4) Uani 1 1 d . . . . .
O00E O 0.43698(16) 0.03801(12) 0.36347(14) 0.0307(5) Uani 1 1 d . . . . .
O00F O 0.26353(17) 0.50941(12) 0.28970(14) 0.0321(5) Uani 1 1 d . . . . .
O0G O 0.56438(18) 0.63494(14) 0.09761(14) 0.0361(5) Uani 1 1 d . . . . .
O00H O 0.41169(17) 0.29081(14) 0.08591(15) 0.0359(5) Uani 1 1 d . . . . .
N00I N 0.30923(17) 0.37988(14) 0.30753(14) 0.0196(4) Uani 1 1 d . . . . .
N00J N 0.32727(16) 0.22602(13) 0.36214(13) 0.0177(4) Uani 1 1 d . . . . .
N00K N 0.44900(17) 0.34174(13) 0.46543(13) 0.0195(4) Uani 1 1 d . . . . .
N00L N 0.61948(16) 0.28504(14) 0.27112(13) 0.0199(4) Uani 1 1 d . . . . .
N00M N 0.56286(18) 0.40801(16) 0.33476(14) 0.0213(5) Uani 1 1 d . . . . .
N00N N 0.43496(17) 0.41222(14) 0.17006(13) 0.0208(5) Uani 1 1 d . . . . .
O00O O 0.3530(2) 0.18634(14) 0.61972(15) 0.0436(6) Uani 1 1 d . . . . .
N00P N -0.10035(17) -0.06214(14) 0.69416(14) 0.0221(5) Uani 1 1 d . . . . .
O0Q O 0.5537(2) 0.23200(15) 0.10237(17) 0.0446(6) Uani 1 1 d . . . . .
N00R N 0.49968(18) 0.16192(15) 0.31341(15) 0.0231(5) Uani 1 1 d . . . . .
N0S N 0.5017(2) 0.29095(15) 0.08829(14) 0.0266(5) Uani 1 1 d . . . . .
C00T C 0.24889(19) 0.26256(15) 0.39780(15) 0.0169(5) Uani 1 1 d . . . . .
C00U C 0.24145(19) 0.34660(15) 0.37346(15) 0.0183(5) Uani 1 1 d . . . . .
C00V C 0.4398(2) 0.42155(16) 0.44307(15) 0.0189(5) Uani 1 1 d . . . . .
C00W C 0.3721(2) 0.46824(16) 0.48394(16) 0.0203(5) Uani 1 1 d . . . . .
C00X C 0.50418(19) 0.45924(16) 0.37450(15) 0.0191(5) Uani 1 1 d . . . . .
C00Y C -0.0302(2) -0.01069(15) 0.64198(15) 0.0198(5) Uani 1 1 d . . . . .
C00Z C -0.0626(2) 0.04722(16) 0.58265(16) 0.0209(5) Uani 1 1 d . . . . .
H00Z H -0.131935 0.052276 0.577288 0.025 Uiso 1 1 calc R . . . .
C010 C 0.1059(2) 0.26694(16) 0.50045(16) 0.0216(5) Uani 1 1 d . . . . .
H010 H 0.058684 0.241006 0.542648 0.026 Uiso 1 1 calc R . . . .
H00R H 0.481(3) 0.204(3) 0.314(2) 0.027(9) Uiso 1 1 d . . . . .
C011 C 0.18432(19) 0.13813(15) 0.47839(15) 0.0184(5) Uani 1 1 d . . . . .
C012 C 0.3161(2) 0.45593(16) 0.27002(16) 0.0209(5) Uani 1 1 d . . . . .
C013 C 0.17700(19) 0.22221(15) 0.45935(15) 0.0177(5) Uani 1 1 d . . . . .
C014 C 0.0066(2) 0.09760(16) 0.53131(16) 0.0206(5) Uani 1 1 d . . . . .
H014 H -0.016128 0.138005 0.492033 0.025 Uiso 1 1 calc R . . . .
C015 C 0.1405(2) 0.03094(16) 0.59667(16) 0.0204(5) Uani 1 1 d . . . . .
H015 H 0.209854 0.024897 0.601502 0.024 Uiso 1 1 calc R . . . .
C016 C 0.3908(2) 0.30840(16) 0.53016(16) 0.0205(5) Uani 1 1 d . . . . .
C017 C 0.3991(2) 0.47261(16) 0.20091(16) 0.0213(5) Uani 1 1 d . . . . .
C018 C 0.6339(2) 0.42363(16) 0.27090(15) 0.0203(5) Uani 1 1 d . . . . .
C019 C 0.33521(19) 0.14891(16) 0.38513(16) 0.0194(5) Uani 1 1 d . . . . .
C01A C 0.1094(2) 0.08946(15) 0.53683(15) 0.0188(5) Uani 1 1 d . . . . .
C01B C 0.1056(2) 0.34716(17) 0.47925(17) 0.0235(5) Uani 1 1 d . . . . .
H01B H 0.059644 0.376501 0.508658 0.028 Uiso 1 1 calc R . . . .
C01C C 0.3107(2) 0.42818(17) 0.55248(16) 0.0213(5) Uani 1 1 d . . . . .
C01D C 0.0717(2) -0.01841(16) 0.64907(16) 0.0215(5) Uani 1 1 d . . . . .
H01D H 0.093973 -0.057444 0.689761 0.026 Uiso 1 1 calc R . . . .
C01E C -0.0918(2) -0.14425(16) 0.71369(16) 0.0197(5) Uani 1 1 d . . . . .
C01F C 0.1719(2) 0.38784(16) 0.41462(16) 0.0212(5) Uani 1 1 d . . . . .
H01F H 0.168250 0.443594 0.399755 0.025 Uiso 1 1 calc R . . . .
C01G C 0.65628(19) 0.21750(16) 0.24961(16) 0.0201(5) Uani 1 1 d . . . . .
C01H C 0.67353(19) 0.34992(16) 0.24360(15) 0.0203(5) Uani 1 1 d . . . . .
C01I C 0.4353(2) 0.58548(16) 0.39322(17) 0.0233(5) Uani 1 1 d . . . . .
H01I H 0.434763 0.641152 0.376417 0.028 Uiso 1 1 calc R . . . .
C01J C 0.3699(2) 0.55100(16) 0.45752(17) 0.0229(5) Uani 1 1 d . . . . .
H01J H 0.323530 0.582374 0.484142 0.028 Uiso 1 1 calc R . . . .
C01K C 0.3206(2) 0.34791(17) 0.57601(16) 0.0220(5) Uani 1 1 d . . . . .
H01K H 0.281017 0.319979 0.622020 0.026 Uiso 1 1 calc R . . . .
C01L C 0.5119(2) 0.42830(17) 0.10938(16) 0.0217(5) Uani 1 1 d . . . . .
C01M C -0.1790(2) -0.17442(16) 0.76440(16) 0.0214(5) Uani 1 1 d . . . . .
C01N C 0.5037(2) 0.54009(16) 0.35128(16) 0.0217(5) Uani 1 1 d . . . . .
H01N H 0.548982 0.565256 0.307304 0.026 Uiso 1 1 calc R . . . .
C01O C 0.5583(2) 0.50343(18) 0.08400(16) 0.0244(6) Uani 1 1 d . . . . .
C01P C 0.5165(2) 0.56520(17) 0.12071(17) 0.0261(6) Uani 1 1 d . . . . .
C01Q C 0.4284(2) 0.10946(16) 0.35219(16) 0.0218(5) Uani 1 1 d . . . . .
C01R C -0.0157(2) -0.19381(17) 0.68934(16) 0.0221(5) Uani 1 1 d . . . . .
H01R H 0.043006 -0.173192 0.655647 0.027 Uiso 1 1 calc R . . . .
C01S C 0.7646(2) 0.35392(17) 0.19253(16) 0.0216(5) Uani 1 1 d . . . . .
H01S H 0.798728 0.402537 0.172681 0.026 Uiso 1 1 calc R . . . .
C01T C 0.8026(2) 0.28499(18) 0.17233(16) 0.0230(6) Uani 1 1 d . . . . .
C01U C 0.4335(2) 0.55055(17) 0.17703(17) 0.0238(6) Uani 1 1 d . . . . .
H01U H 0.400504 0.591881 0.199074 0.029 Uiso 1 1 calc R . . . .
C01V C -0.1924(2) -0.03989(17) 0.73183(17) 0.0242(6) Uani 1 1 d . . . . .
C01W C 0.2641(2) 0.10245(16) 0.44076(16) 0.0203(5) Uani 1 1 d . . . . .
H01W H 0.271197 0.046748 0.452300 0.024 Uiso 1 1 calc R . . . .
C01X C 0.7500(2) 0.21286(17) 0.20277(16) 0.0221(5) Uani 1 1 d . . . . .
C01Y C 0.3999(2) 0.22074(17) 0.55940(17) 0.0244(6) Uani 1 1 d . . . . .
C01Z C 0.1901(2) 0.43670(17) 0.66446(17) 0.0241(6) Uani 1 1 d . . . . .
H01A H 0.236658 0.415933 0.703107 0.029 Uiso 1 1 calc R . . . .
H01C H 0.150156 0.392279 0.657177 0.029 Uiso 1 1 calc R . . . .
C020 C -0.1903(2) -0.25601(17) 0.79042(17) 0.0245(6) Uani 1 1 d . . . . .
H020 H -0.248615 -0.277175 0.824348 0.029 Uiso 1 1 calc R . . . .
C021 C 0.5948(2) 0.14854(16) 0.27582(16) 0.0218(5) Uani 1 1 d . . . . .
C022 C 0.1217(2) 0.49785(18) 0.69432(18) 0.0268(6) Uani 1 1 d . . . . .
H022 H 0.162709 0.545382 0.692979 0.032 Uiso 1 1 calc R . . . .
C023 C 0.6367(2) 0.37704(19) 0.01602(17) 0.0280(6) Uani 1 1 d . . . . .
H023 H 0.663952 0.333864 -0.006059 0.034 Uiso 1 1 calc R . . . .
C024 C -0.2426(2) -0.10819(17) 0.77580(17) 0.0242(6) Uani 1 1 d . . . . .
C025 C 0.6309(2) 0.07697(17) 0.26121(18) 0.0259(6) Uani 1 1 d . . . . .
H025 H 0.591357 0.030752 0.279567 0.031 Uiso 1 1 calc R . . . .
C026 C -0.0287(2) -0.27430(17) 0.71605(17) 0.0247(6) Uani 1 1 d . . . . .
H026 H 0.022076 -0.309311 0.700228 0.030 Uiso 1 1 calc R . . . .
C027 C 0.7280(2) 0.07317(18) 0.21829(19) 0.0286(6) Uani 1 1 d . . . . .
H027 H 0.753821 0.023375 0.210183 0.034 Uiso 1 1 calc R . . . .
C028 C 0.6430(2) 0.51341(19) 0.02511(18) 0.0285(6) Uani 1 1 d . . . . .
H028 H 0.673128 0.563901 0.007830 0.034 Uiso 1 1 calc R . . . .
C029 C 0.5531(2) 0.36766(17) 0.07079(16) 0.0242(6) Uani 1 1 d . . . . .
C02A C -0.1150(2) -0.30521(17) 0.76579(18) 0.0251(6) Uani 1 1 d . . . . .
H02A H -0.121886 -0.360657 0.782833 0.030 Uiso 1 1 calc R . . . .
C02B C 0.9439(2) 0.35075(19) 0.09102(18) 0.0285(6) Uani 1 1 d . . . . .
H02B H 0.967497 0.372258 0.133867 0.034 Uiso 1 1 calc R . . . .
H02C H 0.901023 0.390814 0.062340 0.034 Uiso 1 1 calc R . . . .
C02C C 0.6821(2) 0.4518(2) -0.00734(18) 0.0315(7) Uani 1 1 d . . . . .
H02D H 0.740133 0.459429 -0.045767 0.038 Uiso 1 1 calc R . . . .
C02D C 0.7855(2) 0.13888(19) 0.18826(18) 0.0278(6) Uani 1 1 d . . . . .
H02E H 0.848983 0.134779 0.157847 0.033 Uiso 1 1 calc R . . . .
C02E C 0.4799(3) 0.10239(17) 0.5431(2) 0.0334(7) Uani 1 1 d . . . . .
H02F H 0.414916 0.075564 0.556446 0.050 Uiso 1 1 calc GR . . . .
H02G H 0.513012 0.096340 0.590722 0.050 Uiso 1 1 calc GR . . . .
H02H H 0.522024 0.079155 0.503105 0.050 Uiso 1 1 calc GR . . . .
C02F C -0.2324(2) 0.03504(18) 0.7323(2) 0.0328(7) Uani 1 1 d . . . . .
H02I H -0.197635 0.080903 0.703149 0.039 Uiso 1 1 calc R . . . .
C02G C 1.0325(2) 0.3306(2) 0.03491(18) 0.0323(7) Uani 1 1 d . . . . .
H02J H 1.069661 0.285611 0.063813 0.039 Uiso 1 1 calc R . . . .
C02H C -0.3360(2) -0.10127(19) 0.8208(2) 0.0316(7) Uani 1 1 d . . . . .
H02K H -0.370848 -0.146779 0.850608 0.038 Uiso 1 1 calc R . . . .
C02I C 0.7000(2) 0.22723(19) 0.46493(18) 0.0287(6) Uani 1 1 d . . . . .
H6AA H 0.632869 0.240412 0.447177 0.034 Uiso 1 1 calc R . . . .
C02J C 0.0784(3) 0.4655(2) 0.7802(2) 0.0389(8) Uani 1 1 d . . . . .
H02L H 0.035054 0.505375 0.800505 0.058 Uiso 1 1 calc GR . . . .
H02M H 0.133233 0.452237 0.812279 0.058 Uiso 1 1 calc GR . . . .
H02N H 0.039103 0.418068 0.782974 0.058 Uiso 1 1 calc GR . . . .
C02K C 0.0399(3) 0.5225(2) 0.6415(2) 0.0397(8) Uani 1 1 d . . . . .
H02O H 0.070722 0.539123 0.586467 0.060 Uiso 1 1 calc GR . . . .
H02P H 0.001134 0.566269 0.658496 0.060 Uiso 1 1 calc GR . . . .
H02Q H -0.004769 0.477743 0.645572 0.060 Uiso 1 1 calc GR . . . .
C02L C -0.3763(3) -0.0269(2) 0.8209(2) 0.0404(8) Uani 1 1 d . . . . .
H02R H -0.439515 -0.021259 0.851061 0.048 Uiso 1 1 calc R . . . .
C02M C 0.9972(3) 0.3055(3) -0.0357(2) 0.0438(9) Uani 1 1 d . . . . .
H02S H 0.960137 0.348898 -0.064515 0.066 Uiso 1 1 calc GR . . . .
H02T H 0.953347 0.259512 -0.017113 0.066 Uiso 1 1 calc GR . . . .
H02U H 1.055405 0.291891 -0.070849 0.066 Uiso 1 1 calc GR . . . .
C02N C 0.5345(3) 0.6968(2) 0.1416(3) 0.0450(9) Uani 1 1 d . . . . .
H02V H 0.514655 0.673282 0.198124 0.054 Uiso 1 1 calc R . . . .
H02W H 0.476200 0.725952 0.120939 0.054 Uiso 1 1 calc R . . . .
C02O C -0.3251(3) 0.0401(2) 0.7771(2) 0.0413(8) Uani 1 1 d . . . . .
H02X H -0.354499 0.090460 0.777959 0.050 Uiso 1 1 calc R . . . .
C02P C 0.1987(3) 0.67846(19) 0.2729(2) 0.0377(7) Uani 1 1 d . . . . .
H7AA H 0.227683 0.625327 0.291871 0.045 Uiso 1 1 calc R . . . .
C02Q C 1.1027(3) 0.4012(3) 0.0091(2) 0.0465(9) Uani 1 1 d . . . . .
H02Y H 1.163597 0.386394 -0.022468 0.070 Uiso 1 1 calc GR . . . .
H H 1.120711 0.417822 0.055993 0.070 Uiso 1 1 calc GR . . . .
HA H 1.069093 0.444699 -0.022695 0.070 Uiso 1 1 calc GR . . . .
C02R C 0.6528(3) 0.1013(3) 0.0282(3) 0.0497(9) Uani 1 1 d . . . . .
H8AA H 0.637313 0.117135 0.080664 0.060 Uiso 1 1 calc R . . . .
C02S C 0.9287(4) -0.0982(3) -0.0701(3) 0.0603(11) Uani 1 1 d . . . . .
H1AA H 0.936187 -0.118223 -0.119962 0.072 Uiso 1 1 calc R . . . .
HB H 0.988910 -0.114552 -0.043906 0.072 Uiso 1 1 calc R . . . .
C02T C 0.6218(4) 0.7528(3) 0.1329(3) 0.0614(12) Uani 1 1 d D . . . .
H02Z H 0.637680 0.778828 0.075977 0.074 Uiso 1 1 calc R . . . .
C02U C 0.9243(4) -0.0103(4) -0.0894(3) 0.0665(13) Uani 1 1 d . . . . .
H2AA H 0.919304 0.009655 -0.039627 0.080 Uiso 1 1 calc R . . . .
HC H 0.862680 0.005914 -0.113675 0.080 Uiso 1 1 calc R . . . .
C02V C 1.0125(4) 0.0273(4) -0.1443(3) 0.0691(14) Uani 1 1 d . . . . .
H3AA H 1.073450 0.011741 -0.118845 0.083 Uiso 1 1 calc R . . . .
HD H 1.018698 0.004993 -0.192783 0.083 Uiso 1 1 calc R . . . .
C02W C 0.5890(5) 0.8161(3) 0.1814(3) 0.0738(15) Uani 1 1 d . . . . .
H02 H 0.646419 0.849454 0.181545 0.111 Uiso 1 1 calc GR . . . .
HE H 0.563780 0.790691 0.235849 0.111 Uiso 1 1 calc GR . . . .
HF H 0.535827 0.848496 0.157784 0.111 Uiso 1 1 calc GR . . . .
C02X C 1.0121(5) 0.1147(4) -0.1686(4) 0.0825(17) Uani 1 1 d . . . . .
H4AA H 1.010822 0.136958 -0.120409 0.099 Uiso 1 1 calc R . . . .
HG H 0.948680 0.130470 -0.190408 0.099 Uiso 1 1 calc R . . . .
C02Y C 0.7102(5) 0.7142(4) 0.1590(5) 0.0865(18) Uani 1 1 d D . . . .
H0AA H 0.738545 0.681216 0.121817 0.130 Uiso 1 1 calc GR . . . .
HH H 0.692957 0.681152 0.211673 0.130 Uiso 1 1 calc GR . . . .
HI H 0.759496 0.753781 0.161450 0.130 Uiso 1 1 calc GR . . . .
C02Z C 1.0969(7) 0.1529(6) -0.2280(5) 0.124(3) Uani 1 1 d . . . . .
H5AA H 1.092707 0.138977 -0.279354 0.186 Uiso 1 1 calc GR . . . .
HJ H 1.160954 0.134284 -0.210171 0.186 Uiso 1 1 calc GR . . . .
HK H 1.092353 0.210208 -0.233373 0.186 Uiso 1 1 calc GR . . . .


_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
Cl1 C02I 1.765(3) . ?
Cl2 C02I 1.764(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C02S 1.487(11) . ?
Cl3 C02I 1.753(3) . ?
Cl4 C02P 1.746(4) . ?
Cl5 C02P 1.756(4) . ?
Cl6 C02R 1.750(4) . ?
Cl7 C02R 1.760(4) . ?
Cl8 C02P 1.748(4) . ?
Cl9 C02R 1.744(5) . ?
O00A C018 1.228(4) . ?
O00B C01Y 1.333(4) . ?
O00B C02E 1.455(3) . ?
O00C C01C 1.350(3) . ?
O00C C01Z 1.442(3) . ?
O00D C01T 1.349(3) . ?
O00D C02B 1.438(4) . ?
O00E C01Q 1.218(4) . ?
O00F C012 1.224(4) . ?
O0G C01P 1.348(4) . ?
O0G C02N 1.455(5) . ?
O00H N0S 1.218(4) . ?
N00I H00I 0.79(5) . ?
N00I C00U 1.401(3) . ?
N00I C012 1.347(4) . ?
N00J C00T 1.356(3) . ?
N00J C019 1.321(4) . ?
N00K C00V 1.366(4) . ?
N00K C016 1.320(4) . ?
N00L C01G 1.359(4) . ?
N00L C01H 1.327(4) . ?
N00M H00M 0.65(4) . ?
N00M C00X 1.395(4) . ?
N00M C018 1.352(4) . ?
N00N C017 1.320(4) . ?
N00N C01L 1.366(4) . ?
O00O C01Y 1.202(4) . ?
N00P C00Y 1.415(3) . ?
N00P C01E 1.400(4) . ?
N00P C01V 1.402(4) . ?
O0Q N0S 1.223(4) . ?
N00R H00R 0.77(4) . ?
N00R C01Q 1.354(4) . ?
N00R C021 1.391(3) . ?
N0S C029 1.475(4) . ?
C00T C00U 1.437(4) . ?
C00T C013 1.424(4) . ?
C00U C01F 1.372(4) . ?
C00V C00W 1.414(4) . ?
C00V C00X 1.428(4) . ?
C00W C01C 1.421(4) . ?
C00W C01J 1.416(4) . ?
C00X C01N 1.378(4) . ?
C00Y C00Z 1.394(4) . ?
C00Y C01D 1.394(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.392(4) . ?
C010 H010 0.9500 . ?
C010 C013 1.421(4) . ?
C010 C01B 1.364(4) . ?
C011 C013 1.431(4) . ?
C011 C01A 1.479(4) . ?
C011 C01W 1.377(4) . ?
C012 C017 1.514(4) . ?
C014 H014 0.9500 . ?
C014 C01A 1.402(4) . ?
C015 H015 0.9500 . ?
C015 C01A 1.398(4) . ?
C015 C01D 1.387(4) . ?
C016 C01K 1.405(4) . ?
C016 C01Y 1.508(4) . ?
C017 C01U 1.404(4) . ?
C018 C01H 1.509(4) . ?
C019 C01Q 1.509(4) . ?
C019 C01W 1.407(4) . ?
C01B H01B 0.9500 . ?
C01B C01F 1.415(4) . ?
C01C C01K 1.376(4) . ?
C01D H01D 0.9500 . ?
C01E C01M 1.414(4) . ?
C01E C01R 1.393(4) . ?
C01F H01F 0.9500 . ?
C01G C01X 1.415(4) . ?
C01G C021 1.434(4) . ?
C01H C01S 1.407(4) . ?
C01I H01I 0.9500 . ?
C01I C01J 1.370(4) . ?
C01I C01N 1.415(4) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01L C01O 1.422(4) . ?
C01L C029 1.418(4) . ?
C01M C020 1.401(4) . ?
C01M C024 1.440(4) . ?
C01N H01N 0.9500 . ?
C01O C01P 1.418(5) . ?
C01O C028 1.414(4) . ?
C01P C01U 1.375(4) . ?
C01R H01R 0.9500 . ?
C01R C026 1.387(4) . ?
C01S H01S 0.9500 . ?
C01S C01T 1.376(4) . ?
C01T C01X 1.424(4) . ?
C01U H01U 0.9500 . ?
C01V C024 1.409(4) . ?
C01V C02F 1.391(4) . ?
C01W H01W 0.9500 . ?
C01X C02D 1.413(4) . ?
C01Z H01A 0.9900 . ?
C01Z H01C 0.9900 . ?
C01Z C022 1.507(4) . ?
C020 H020 0.9500 . ?
C020 C02A 1.384(4) . ?
C021 C025 1.377(4) . ?
C022 H022 1.0000 . ?
C022 C02J 1.528(4) . ?
C022 C02K 1.527(4) . ?
C023 H023 0.9500 . ?
C023 C029 1.363(4) . ?
C023 C02C 1.409(5) . ?
C024 C02H 1.402(4) . ?
C025 H025 0.9500 . ?
C025 C027 1.421(4) . ?
C026 H026 0.9500 . ?
C026 C02A 1.400(4) . ?
C027 H027 0.9500 . ?
C027 C02D 1.368(5) . ?
C028 H028 0.9500 . ?
C028 C02C 1.365(5) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9900 . ?
C02B H02C 0.9900 . ?
C02B C02G 1.513(4) . ?
C02C H02D 0.9500 . ?
C02D H02E 0.9500 . ?
C02E H02F 0.9800 . ?
C02E H02G 0.9800 . ?
C02E H02H 0.9800 . ?
C02F H02I 0.9500 . ?
C02F C02O 1.389(4) . ?
C02G H02J 1.0000 . ?
C02G C02M 1.521(5) . ?
C02G C02Q 1.524(5) . ?
C02H H02K 0.9500 . ?
C02H C02L 1.384(5) . ?
C02I H6AA 1.0000 . ?
C02J H02L 0.9800 . ?
C02J H02M 0.9800 . ?
C02J H02N 0.9800 . ?
C02K H02O 0.9800 . ?
C02K H02P 0.9800 . ?
C02K H02Q 0.9800 . ?
C02L H02R 0.9500 . ?
C02L C02O 1.396(5) . ?
C02M H02S 0.9800 . ?
C02M H02T 0.9800 . ?
C02M H02U 0.9800 . ?
C02N H02V 0.9900 . ?
C02N H02W 0.9900 . ?
C02N C02T 1.519(5) . ?
C02O H02X 0.9500 . ?
C02P H7AA 1.0000 . ?
C02Q H02Y 0.9800 . ?
C02Q H 0.9800 . ?
C02Q HA 0.9800 . ?
C02R H8AA 1.0000 . ?
C02S H1AA 0.9900 . ?
C02S HB 0.9900 . ?
C02S C02U 1.493(8) . ?
C02T H02Z 1.0000 . ?
C02T C02W 1.533(7) . ?
C02T C02Y 1.430(8) . ?
C02U H2AA 0.9900 . ?
C02U HC 0.9900 . ?
C02U C02V 1.494(8) . ?
C02V H3AA 0.9900 . ?
C02V HD 0.9900 . ?
C02V C02X 1.488(9) . ?
C02W H02 0.9800 . ?
C02W HE 0.9800 . ?
C02W HF 0.9800 . ?
C02X H4AA 0.9900 . ?
C02X HG 0.9900 . ?
C02X C02Z 1.502(10) . ?
C02Y H0AA 0.9800 . ?
C02Y HH 0.9800 . ?
C02Y HI 0.9800 . ?
C02Z H5AA 0.9800 . ?
C02Z HJ 0.9800 . ?
C02Z HK 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C02S C2 H2A 109.5 . . ?
C02S C2 H2B 109.5 . . ?
C02S C2 H2C 109.5 . . ?
C01Y O00B C02E 113.8(2) . . ?
C01C O00C C01Z 117.5(2) . . ?
C01T O00D C02B 117.3(2) . . ?
C01P O0G C02N 118.1(3) . . ?
C00U N00I H00I 115(3) . . ?
C012 N00I H00I 118(3) . . ?
C012 N00I C00U 127.7(2) . . ?
C019 N00J C00T 117.6(2) . . ?
C016 N00K C00V 116.0(2) . . ?
C01H N00L C01G 117.3(2) . . ?
C00X N00M H00M 116(3) . . ?
C018 N00M H00M 114(3) . . ?
C018 N00M C00X 130.1(3) . . ?
C017 N00N C01L 116.1(2) . . ?
C01E N00P C00Y 125.7(2) . . ?
C01E N00P C01V 108.5(2) . . ?
C01V N00P C00Y 125.7(2) . . ?
C01Q N00R H00R 110(3) . . ?
C01Q N00R C021 129.5(3) . . ?
C021 N00R H00R 121(3) . . ?
O00H N0S O0Q 125.0(3) . . ?
O00H N0S C029 118.0(2) . . ?
O0Q N0S C029 117.0(3) . . ?
N00J C00T C00U 117.4(2) . . ?
N00J C00T C013 123.3(2) . . ?
C013 C00T C00U 119.3(2) . . ?
N00I C00U C00T 115.0(2) . . ?
C01F C00U N00I 125.2(2) . . ?
C01F C00U C00T 119.8(2) . . ?
N00K C00V C00W 124.1(2) . . ?
N00K C00V C00X 117.0(2) . . ?
C00W C00V C00X 118.9(2) . . ?
C00V C00W C01C 116.8(2) . . ?
C00V C00W C01J 120.1(3) . . ?
C01J C00W C01C 123.1(3) . . ?
N00M C00X C00V 114.8(2) . . ?
C01N C00X N00M 125.0(3) . . ?
C01N C00X C00V 120.2(2) . . ?
C00Z C00Y N00P 120.1(2) . . ?
C01D C00Y N00P 120.1(2) . . ?
C01D C00Y C00Z 119.8(2) . . ?
C00Y C00Z H00Z 120.0 . . ?
C014 C00Z C00Y 120.0(2) . . ?
C014 C00Z H00Z 120.0 . . ?
C013 C010 H010 120.0 . . ?
C01B C010 H010 120.0 . . ?
C01B C010 C013 119.9(3) . . ?
C013 C011 C01A 122.0(2) . . ?
C01W C011 C013 118.2(2) . . ?
C01W C011 C01A 119.8(2) . . ?
O00F C012 N00I 124.9(3) . . ?
O00F C012 C017 120.7(2) . . ?
N00I C012 C017 114.4(2) . . ?
C00T C013 C011 117.1(2) . . ?
C010 C013 C00T 119.0(2) . . ?
C010 C013 C011 123.9(2) . . ?
C00Z C014 H014 119.6 . . ?
C00Z C014 C01A 120.8(2) . . ?
C01A C014 H014 119.6 . . ?
C01A C015 H015 119.4 . . ?
C01D C015 H015 119.4 . . ?
C01D C015 C01A 121.1(2) . . ?
N00K C016 C01K 125.5(2) . . ?
N00K C016 C01Y 118.5(2) . . ?
C01K C016 C01Y 116.0(2) . . ?
N00N C017 C012 117.2(2) . . ?
N00N C017 C01U 125.7(3) . . ?
C01U C017 C012 117.1(3) . . ?
O00A C018 N00M 125.5(3) . . ?
O00A C018 C01H 122.0(2) . . ?
N00M C018 C01H 112.4(2) . . ?
N00J C019 C01Q 117.6(2) . . ?
N00J C019 C01W 123.8(2) . . ?
C01W C019 C01Q 118.5(2) . . ?
C014 C01A C011 121.2(2) . . ?
C015 C01A C011 120.3(2) . . ?
C015 C01A C014 118.4(2) . . ?
C010 C01B H01B 119.1 . . ?
C010 C01B C01F 121.8(3) . . ?
C01F C01B H01B 119.1 . . ?
O00C C01C C00W 115.9(2) . . ?
O00C C01C C01K 124.7(3) . . ?
C01K C01C C00W 119.4(3) . . ?
C00Y C01D H01D 120.0 . . ?
C015 C01D C00Y 120.0(2) . . ?
C015 C01D H01D 120.0 . . ?
N00P C01E C01M 108.5(2) . . ?
C01R C01E N00P 129.9(2) . . ?
C01R C01E C01M 121.5(3) . . ?
C00U C01F C01B 119.9(2) . . ?
C00U C01F H01F 120.1 . . ?
C01B C01F H01F 120.1 . . ?
N00L C01G C01X 123.4(3) . . ?
N00L C01G C021 117.0(2) . . ?
C01X C01G C021 119.6(3) . . ?
N00L C01H C018 116.6(2) . . ?
N00L C01H C01S 124.7(3) . . ?
C01S C01H C018 118.7(2) . . ?
C01J C01I H01I 119.2 . . ?
C01J C01I C01N 121.5(3) . . ?
C01N C01I H01I 119.2 . . ?
C00W C01J H01J 120.3 . . ?
C01I C01J C00W 119.4(3) . . ?
C01I C01J H01J 120.3 . . ?
C016 C01K H01K 120.9 . . ?
C01C C01K C016 118.2(3) . . ?
C01C C01K H01K 120.9 . . ?
N00N C01L C01O 123.4(3) . . ?
N00N C01L C029 120.2(3) . . ?
C029 C01L C01O 116.4(3) . . ?
C01E C01M C024 107.2(2) . . ?
C020 C01M C01E 119.6(3) . . ?
C020 C01M C024 133.1(3) . . ?
C00X C01N C01I 119.7(3) . . ?
C00X C01N H01N 120.1 . . ?
C01I C01N H01N 120.1 . . ?
C01P C01O C01L 117.1(3) . . ?
C028 C01O C01L 119.7(3) . . ?
C028 C01O C01P 123.2(3) . . ?
O0G C01P C01O 115.7(3) . . ?
O0G C01P C01U 124.9(3) . . ?
C01U C01P C01O 119.4(3) . . ?
O00E C01Q N00R 125.6(3) . . ?
O00E C01Q C019 121.9(2) . . ?
N00R C01Q C019 112.5(2) . . ?
C01E C01R H01R 121.2 . . ?
C026 C01R C01E 117.6(3) . . ?
C026 C01R H01R 121.2 . . ?
C01H C01S H01S 121.1 . . ?
C01T C01S C01H 117.7(3) . . ?
C01T C01S H01S 121.1 . . ?
O00D C01T C01S 124.7(3) . . ?
O00D C01T C01X 115.2(3) . . ?
C01S C01T C01X 120.1(2) . . ?
C017 C01U H01U 121.0 . . ?
C01P C01U C017 117.9(3) . . ?
C01P C01U H01U 121.0 . . ?
N00P C01V C024 108.7(2) . . ?
C02F C01V N00P 129.5(3) . . ?
C02F C01V C024 121.8(3) . . ?
C011 C01W C019 119.7(2) . . ?
C011 C01W H01W 120.2 . . ?
C019 C01W H01W 120.2 . . ?
C01G C01X C01T 116.6(3) . . ?
C02D C01X C01G 119.4(3) . . ?
C02D C01X C01T 124.0(3) . . ?
O00B C01Y C016 113.5(2) . . ?
O00O C01Y O00B 123.8(3) . . ?
O00O C01Y C016 122.7(3) . . ?
O00C C01Z H01A 110.1 . . ?
O00C C01Z H01C 110.1 . . ?
O00C C01Z C022 108.0(2) . . ?
H01A C01Z H01C 108.4 . . ?
C022 C01Z H01A 110.1 . . ?
C022 C01Z H01C 110.1 . . ?
C01M C020 H020 120.6 . . ?
C02A C020 C01M 118.8(3) . . ?
C02A C020 H020 120.6 . . ?
N00R C021 C01G 114.6(2) . . ?
C025 C021 N00R 125.5(3) . . ?
C025 C021 C01G 119.9(2) . . ?
C01Z C022 H022 108.2 . . ?
C01Z C022 C02J 108.9(3) . . ?
C01Z C022 C02K 111.0(3) . . ?
C02J C022 H022 108.2 . . ?
C02K C022 H022 108.2 . . ?
C02K C022 C02J 112.2(3) . . ?
C029 C023 H023 120.5 . . ?
C029 C023 C02C 118.9(3) . . ?
C02C C023 H023 120.5 . . ?
C01V C024 C01M 107.2(2) . . ?
C02H C024 C01M 133.2(3) . . ?
C02H C024 C01V 119.7(3) . . ?
C021 C025 H025 120.5 . . ?
C021 C025 C027 119.1(3) . . ?
C027 C025 H025 120.5 . . ?
C01R C026 H026 119.2 . . ?
C01R C026 C02A 121.6(3) . . ?
C02A C026 H026 119.2 . . ?
C025 C027 H027 118.9 . . ?
C02D C027 C025 122.1(3) . . ?
C02D C027 H027 118.9 . . ?
C01O C028 H028 119.4 . . ?
C02C C028 C01O 121.2(3) . . ?
C02C C028 H028 119.4 . . ?
C01L C029 N0S 118.9(2) . . ?
C023 C029 N0S 117.6(3) . . ?
C023 C029 C01L 123.5(3) . . ?
C020 C02A C026 120.8(3) . . ?
C020 C02A H02A 119.6 . . ?
C026 C02A H02A 119.6 . . ?
O00D C02B H02B 110.2 . . ?
O00D C02B H02C 110.2 . . ?
O00D C02B C02G 107.6(3) . . ?
H02B C02B H02C 108.5 . . ?
C02G C02B H02B 110.2 . . ?
C02G C02B H02C 110.2 . . ?
C023 C02C H02D 119.9 . . ?
C028 C02C C023 120.2(3) . . ?
C028 C02C H02D 119.9 . . ?
C01X C02D H02E 120.2 . . ?
C027 C02D C01X 119.6(3) . . ?
C027 C02D H02E 120.2 . . ?
O00B C02E H02F 109.5 . . ?
O00B C02E H02G 109.5 . . ?
O00B C02E H02H 109.5 . . ?
H02F C02E H02G 109.5 . . ?
H02F C02E H02H 109.5 . . ?
H02G C02E H02H 109.5 . . ?
C01V C02F H02I 121.4 . . ?
C02O C02F C01V 117.3(3) . . ?
C02O C02F H02I 121.4 . . ?
C02B C02G H02J 108.4 . . ?
C02B C02G C02M 110.6(3) . . ?
C02B C02G C02Q 109.4(3) . . ?
C02M C02G H02J 108.4 . . ?
C02M C02G C02Q 111.6(3) . . ?
C02Q C02G H02J 108.4 . . ?
C024 C02H H02K 120.6 . . ?
C02L C02H C024 118.7(3) . . ?
C02L C02H H02K 120.6 . . ?
Cl1 C02I H6AA 108.8 . . ?
Cl2 C02I Cl1 109.68(17) . . ?
Cl2 C02I H6AA 108.8 . . ?
Cl3 C02I Cl1 110.51(17) . . ?
Cl3 C02I Cl2 110.25(18) . . ?
Cl3 C02I H6AA 108.8 . . ?
C022 C02J H02L 109.5 . . ?
C022 C02J H02M 109.5 . . ?
C022 C02J H02N 109.5 . . ?
H02L C02J H02M 109.5 . . ?
H02L C02J H02N 109.5 . . ?
H02M C02J H02N 109.5 . . ?
C022 C02K H02O 109.5 . . ?
C022 C02K H02P 109.5 . . ?
C022 C02K H02Q 109.5 . . ?
H02O C02K H02P 109.5 . . ?
H02O C02K H02Q 109.5 . . ?
H02P C02K H02Q 109.5 . . ?
C02H C02L H02R 119.7 . . ?
C02H C02L C02O 120.7(3) . . ?
C02O C02L H02R 119.7 . . ?
C02G C02M H02S 109.5 . . ?
C02G C02M H02T 109.5 . . ?
C02G C02M H02U 109.5 . . ?
H02S C02M H02T 109.5 . . ?
H02S C02M H02U 109.5 . . ?
H02T C02M H02U 109.5 . . ?
O0G C02N H02V 109.8 . . ?
O0G C02N H02W 109.8 . . ?
O0G C02N C02T 109.2(3) . . ?
H02V C02N H02W 108.3 . . ?
C02T C02N H02V 109.8 . . ?
C02T C02N H02W 109.8 . . ?
C02F C02O C02L 121.9(3) . . ?
C02F C02O H02X 119.1 . . ?
C02L C02O H02X 119.1 . . ?
Cl4 C02P Cl5 109.4(2) . . ?
Cl4 C02P Cl8 110.5(2) . . ?
Cl4 C02P H7AA 108.3 . . ?
Cl5 C02P H7AA 108.3 . . ?
Cl8 C02P Cl5 112.0(2) . . ?
Cl8 C02P H7AA 108.3 . . ?
C02G C02Q H02Y 109.5 . . ?
C02G C02Q H 109.5 . . ?
C02G C02Q HA 109.5 . . ?
H02Y C02Q H 109.5 . . ?
H02Y C02Q HA 109.5 . . ?
H C02Q HA 109.5 . . ?
Cl6 C02R Cl7 109.1(2) . . ?
Cl6 C02R H8AA 108.5 . . ?
Cl7 C02R H8AA 108.5 . . ?
Cl9 C02R Cl6 111.5(3) . . ?
Cl9 C02R Cl7 110.5(2) . . ?
Cl9 C02R H8AA 108.5 . . ?
C2 C02S H1AA 108.8 . . ?
C2 C02S HB 108.8 . . ?
C2 C02S C02U 113.7(5) . . ?
H1AA C02S HB 107.7 . . ?
C02U C02S H1AA 108.8 . . ?
C02U C02S HB 108.8 . . ?
C02N C02T H02Z 108.8 . . ?
C02N C02T C02W 108.0(4) . . ?
C02W C02T H02Z 108.8 . . ?
C02Y C02T C02N 113.0(4) . . ?
C02Y C02T H02Z 108.8 . . ?
C02Y C02T C02W 109.4(5) . . ?
C02S C02U H2AA 108.7 . . ?
C02S C02U HC 108.7 . . ?
C02S C02U C02V 114.2(5) . . ?
H2AA C02U HC 107.6 . . ?
C02V C02U H2AA 108.7 . . ?
C02V C02U HC 108.7 . . ?
C02U C02V H3AA 107.9 . . ?
C02U C02V HD 107.9 . . ?
H3AA C02V HD 107.2 . . ?
C02X C02V C02U 117.5(5) . . ?
C02X C02V H3AA 107.9 . . ?
C02X C02V HD 107.9 . . ?
C02T C02W H02 109.5 . . ?
C02T C02W HE 109.5 . . ?
C02T C02W HF 109.5 . . ?
H02 C02W HE 109.5 . . ?
H02 C02W HF 109.5 . . ?
HE C02W HF 109.5 . . ?
C02V C02X H4AA 107.8 . . ?
C02V C02X HG 107.8 . . ?
C02V C02X C02Z 117.9(7) . . ?
H4AA C02X HG 107.2 . . ?
C02Z C02X H4AA 107.8 . . ?
C02Z C02X HG 107.8 . . ?
C02T C02Y H0AA 109.5 . . ?
C02T C02Y HH 109.5 . . ?
C02T C02Y HI 109.5 . . ?
H0AA C02Y HH 109.5 . . ?
H0AA C02Y HI 109.5 . . ?
HH C02Y HI 109.5 . . ?
C02X C02Z H5AA 109.5 . . ?
C02X C02Z HJ 109.5 . . ?
C02X C02Z HK 109.5 . . ?
H5AA C02Z HJ 109.5 . . ?
H5AA C02Z HK 109.5 . . ?
HJ C02Z HK 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
C2 C02S C02U C02V -177.9(6) . . . . ?
O00A C018 C01H N00L -164.8(2) . . . . ?
O00A C018 C01H C01S 16.1(4) . . . . ?
O00C C01C C01K C016 179.1(2) . . . . ?
O00C C01Z C022 C02J -168.4(2) . . . . ?
O00C C01Z C022 C02K 67.6(3) . . . . ?
O00D C01T C01X C01G -175.6(2) . . . . ?
O00D C01T C01X C02D 3.8(4) . . . . ?
O00D C02B C02G C02M 65.7(4) . . . . ?
O00D C02B C02G C02Q -171.0(3) . . . . ?
O00F C012 C017 N00N -162.8(3) . . . . ?
O00F C012 C017 C01U 19.3(4) . . . . ?
O0G C01P C01U C017 -173.0(3) . . . . ?
O0G C02N C02T C02W -178.7(4) . . . . ?
O0G C02N C02T C02Y -57.4(6) . . . . ?
O00H N0S C029 C01L 48.9(4) . . . . ?
O00H N0S C029 C023 -129.1(3) . . . . ?
N00I C00U C01F C01B 178.4(2) . . . . ?
N00I C012 C017 N00N 19.5(3) . . . . ?
N00I C012 C017 C01U -158.4(2) . . . . ?
N00J C00T C00U N00I 8.3(3) . . . . ?
N00J C00T C00U C01F -171.3(2) . . . . ?
N00J C00T C013 C010 171.3(2) . . . . ?
N00J C00T C013 C011 -5.8(4) . . . . ?
N00J C019 C01Q O00E -172.0(3) . . . . ?
N00J C019 C01Q N00R 10.9(4) . . . . ?
N00J C019 C01W C011 -4.5(4) . . . . ?
N00K C00V C00W C01C 0.1(4) . . . . ?
N00K C00V C00W C01J 178.2(2) . . . . ?
N00K C00V C00X N00M 5.3(3) . . . . ?
N00K C00V C00X C01N -175.9(2) . . . . ?
N00K C016 C01K C01C -0.1(4) . . . . ?
N00K C016 C01Y O00B -3.4(4) . . . . ?
N00K C016 C01Y O00O 176.6(3) . . . . ?
N00L C01G C01X C01T -5.3(4) . . . . ?
N00L C01G C01X C02D 175.3(3) . . . . ?
N00L C01G C021 N00R 6.5(4) . . . . ?
N00L C01G C021 C025 -175.1(3) . . . . ?
N00L C01H C01S C01T -2.9(4) . . . . ?
N00M C00X C01N C01I 175.3(2) . . . . ?
N00M C018 C01H N00L 15.8(3) . . . . ?
N00M C018 C01H C01S -163.2(2) . . . . ?
N00N C017 C01U C01P -5.2(4) . . . . ?
N00N C01L C01O C01P -4.7(4) . . . . ?
N00N C01L C01O C028 174.7(2) . . . . ?
N00N C01L C029 N0S 9.7(4) . . . . ?
N00N C01L C029 C023 -172.5(3) . . . . ?
N00P C00Y C00Z C014 -179.8(2) . . . . ?
N00P C00Y C01D C015 178.5(3) . . . . ?
N00P C01E C01M C020 177.9(2) . . . . ?
N00P C01E C01M C024 0.1(3) . . . . ?
N00P C01E C01R C026 -177.6(3) . . . . ?
N00P C01V C024 C01M -0.1(3) . . . . ?
N00P C01V C024 C02H 178.4(3) . . . . ?
N00P C01V C02F C02O -178.1(3) . . . . ?
O0Q N0S C029 C01L -132.7(3) . . . . ?
O0Q N0S C029 C023 49.3(4) . . . . ?
N00R C021 C025 C027 176.6(3) . . . . ?
C00T N00J C019 C01Q -173.3(2) . . . . ?
C00T N00J C019 C01W 3.9(4) . . . . ?
C00T C00U C01F C01B -2.1(4) . . . . ?
C00U N00I C012 O00F 1.6(5) . . . . ?
C00U N00I C012 C017 179.2(2) . . . . ?
C00U C00T C013 C010 -6.3(4) . . . . ?
C00U C00T C013 C011 176.6(2) . . . . ?
C00V N00K C016 C01K 1.0(4) . . . . ?
C00V N00K C016 C01Y -178.0(2) . . . . ?
C00V C00W C01C O00C -179.1(2) . . . . ?
C00V C00W C01C C01K 0.9(4) . . . . ?
C00V C00W C01J C01I -1.4(4) . . . . ?
C00V C00X C01N C01I -3.3(4) . . . . ?
C00W C00V C00X N00M -175.4(2) . . . . ?
C00W C00V C00X C01N 3.3(4) . . . . ?
C00W C01C C01K C016 -0.9(4) . . . . ?
C00X N00M C018 O00A 5.0(5) . . . . ?
C00X N00M C018 C01H -175.7(2) . . . . ?
C00X C00V C00W C01C -179.1(2) . . . . ?
C00X C00V C00W C01J -1.0(4) . . . . ?
C00Y N00P C01E C01M -177.2(2) . . . . ?
C00Y N00P C01E C01R 1.2(5) . . . . ?
C00Y N00P C01V C024 177.2(3) . . . . ?
C00Y N00P C01V C02F -5.4(5) . . . . ?
C00Y C00Z C014 C01A 1.9(4) . . . . ?
C00Z C00Y C01D C015 -0.6(4) . . . . ?
C00Z C014 C01A C011 174.7(3) . . . . ?
C00Z C014 C01A C015 -1.8(4) . . . . ?
C010 C01B C01F C00U -2.6(4) . . . . ?
C012 N00I C00U C00T 176.8(2) . . . . ?
C012 N00I C00U C01F -3.7(4) . . . . ?
C012 C017 C01U C01P 172.5(2) . . . . ?
C013 C00T C00U N00I -174.0(2) . . . . ?
C013 C00T C00U C01F 6.5(4) . . . . ?
C013 C010 C01B C01F 2.7(4) . . . . ?
C013 C011 C01A C014 52.3(4) . . . . ?
C013 C011 C01A C015 -131.3(3) . . . . ?
C013 C011 C01W C019 -0.2(4) . . . . ?
C016 N00K C00V C00W -1.0(4) . . . . ?
C016 N00K C00V C00X 178.2(2) . . . . ?
C017 N00N C01L C01O 5.4(4) . . . . ?
C017 N00N C01L C029 -178.0(2) . . . . ?
C018 N00M C00X C00V -176.7(3) . . . . ?
C018 N00M C00X C01N 4.6(5) . . . . ?
C018 C01H C01S C01T 176.0(2) . . . . ?
C019 N00J C00T C00U 179.0(2) . . . . ?
C019 N00J C00T C013 1.4(4) . . . . ?
C01A C011 C013 C00T -175.2(2) . . . . ?
C01A C011 C013 C010 7.8(4) . . . . ?
C01A C011 C01W C019 179.9(2) . . . . ?
C01A C015 C01D C00Y 0.7(4) . . . . ?
C01B C010 C013 C00T 1.8(4) . . . . ?
C01B C010 C013 C011 178.7(3) . . . . ?
C01C O00C C01Z C022 -179.1(2) . . . . ?
C01C C00W C01J C01I 176.6(3) . . . . ?
C01D C00Y C00Z C014 -0.7(4) . . . . ?
C01D C015 C01A C011 -176.1(3) . . . . ?
C01D C015 C01A C014 0.5(4) . . . . ?
C01E N00P C00Y C00Z 131.4(3) . . . . ?
C01E N00P C00Y C01D -47.7(4) . . . . ?
C01E N00P C01V C024 0.2(3) . . . . ?
C01E N00P C01V C02F 177.6(3) . . . . ?
C01E C01M C020 C02A 0.2(4) . . . . ?
C01E C01M C024 C01V 0.0(3) . . . . ?
C01E C01M C024 C02H -178.2(3) . . . . ?
C01E C01R C026 C02A -0.1(4) . . . . ?
C01G N00L C01H C018 -177.4(2) . . . . ?
C01G N00L C01H C01S 1.5(4) . . . . ?
C01G C01X C02D C027 1.3(4) . . . . ?
C01G C021 C025 C027 -1.7(4) . . . . ?
C01H N00L C01G C01X 2.7(4) . . . . ?
C01H N00L C01G C021 -176.5(2) . . . . ?
C01H C01S C01T O00D 179.3(2) . . . . ?
C01H C01S C01T C01X 0.1(4) . . . . ?
C01J C00W C01C O00C 2.8(4) . . . . ?
C01J C00W C01C C01K -177.2(3) . . . . ?
C01J C01I C01N C00X 0.9(4) . . . . ?
C01K C016 C01Y O00B 177.5(2) . . . . ?
C01K C016 C01Y O00O -2.6(4) . . . . ?
C01L N00N C017 C012 -178.1(2) . . . . ?
C01L N00N C017 C01U -0.3(4) . . . . ?
C01L C01O C01P O0G 177.6(2) . . . . ?
C01L C01O C01P C01U -1.2(4) . . . . ?
C01L C01O C028 C02C -0.9(4) . . . . ?
C01M C01E C01R C026 0.6(4) . . . . ?
C01M C020 C02A C026 0.3(4) . . . . ?
C01M C024 C02H C02L 177.8(3) . . . . ?
C01N C01I C01J C00W 1.5(4) . . . . ?
C01O C01L C029 N0S -173.4(2) . . . . ?
C01O C01L C029 C023 4.4(4) . . . . ?
C01O C01P C01U C017 5.7(4) . . . . ?
C01O C028 C02C C023 1.7(4) . . . . ?
C01P O0G C02N C02T 154.6(3) . . . . ?
C01P C01O C028 C02C 178.5(3) . . . . ?
C01Q N00R C021 C01G -172.0(3) . . . . ?
C01Q N00R C021 C025 9.6(5) . . . . ?
C01Q C019 C01W C011 172.7(2) . . . . ?
C01R C01E C01M C020 -0.7(4) . . . . ?
C01R C01E C01M C024 -178.4(3) . . . . ?
C01R C026 C02A C020 -0.4(4) . . . . ?
C01S C01T C01X C01G 3.7(4) . . . . ?
C01S C01T C01X C02D -176.9(3) . . . . ?
C01T O00D C02B C02G -176.6(2) . . . . ?
C01T C01X C02D C027 -178.1(3) . . . . ?
C01V N00P C00Y C00Z -45.1(4) . . . . ?
C01V N00P C00Y C01D 135.7(3) . . . . ?
C01V N00P C01E C01M -0.2(3) . . . . ?
C01V N00P C01E C01R 178.2(3) . . . . ?
C01V C024 C02H C02L -0.2(5) . . . . ?
C01V C02F C02O C02L 0.7(6) . . . . ?
C01W C011 C013 C00T 5.0(4) . . . . ?
C01W C011 C013 C010 -172.0(3) . . . . ?
C01W C011 C01A C014 -127.9(3) . . . . ?
C01W C011 C01A C015 48.5(4) . . . . ?
C01W C019 C01Q O00E 10.6(4) . . . . ?
C01W C019 C01Q N00R -166.5(3) . . . . ?
C01X C01G C021 N00R -172.8(2) . . . . ?
C01X C01G C021 C025 5.6(4) . . . . ?
C01Y C016 C01K C01C 178.9(2) . . . . ?
C01Z O00C C01C C00W -173.3(2) . . . . ?
C01Z O00C C01C C01K 6.8(4) . . . . ?
C020 C01M C024 C01V -177.3(3) . . . . ?
C020 C01M C024 C02H 4.5(6) . . . . ?
C021 N00R C01Q O00E 2.6(5) . . . . ?
C021 N00R C01Q C019 179.6(3) . . . . ?
C021 C01G C01X C01T 174.0(2) . . . . ?
C021 C01G C01X C02D -5.4(4) . . . . ?
C021 C025 C027 C02D -2.6(5) . . . . ?
C024 C01M C020 C02A 177.3(3) . . . . ?
C024 C01V C02F C02O -1.0(5) . . . . ?
C024 C02H C02L C02O 0.0(6) . . . . ?
C025 C027 C02D C01X 2.7(5) . . . . ?
C028 C01O C01P O0G -1.8(4) . . . . ?
C028 C01O C01P C01U 179.4(3) . . . . ?
C029 C01L C01O C01P 178.6(2) . . . . ?
C029 C01L C01O C028 -2.0(4) . . . . ?
C029 C023 C02C C028 0.5(4) . . . . ?
C02B O00D C01T C01S 0.5(4) . . . . ?
C02B O00D C01T C01X 179.8(2) . . . . ?
C02C C023 C029 N0S 174.2(2) . . . . ?
C02C C023 C029 C01L -3.7(4) . . . . ?
C02E O00B C01Y O00O -4.7(4) . . . . ?
C02E O00B C01Y C016 175.2(2) . . . . ?
C02F C01V C024 C01M -177.8(3) . . . . ?
C02F C01V C024 C02H 0.7(5) . . . . ?
C02H C02L C02O C02F -0.3(7) . . . . ?
C02N O0G C01P C01O -170.8(3) . . . . ?
C02N O0G C01P C01U 7.9(5) . . . . ?
C02S C02U C02V C02X 178.0(5) . . . . ?
C02U C02V C02X C02Z -175.9(6) . . . . ?

