# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_9120-hb-100k_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2317906'
loop_
_audit_author_name
_audit_author_address
'Ming Hu'
;Huazhong university of science and technology 
China
;
_audit_update_record             
;
2024-06-01 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2023-09-18
_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         '4(Cl), C98 H108 N8 O8, 2(C4 H8 O2), 0.111[]'
_chemical_formula_sum            'C106 H124 Cl4 N8 O12'
_chemical_formula_weight         1843.92
_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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   30.0580(2)
_cell_length_b                   30.0580(2)
_cell_length_c                   45.2905(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     35437.1(5)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    84658
_cell_measurement_temperature    100.02(13)
_cell_measurement_theta_max      51.0370
_cell_measurement_theta_min      1.9620
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022)
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    0.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8820
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.113
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            146901
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        51.217
_diffrn_reflns_theta_max         51.217
_diffrn_reflns_theta_min         1.958
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00  93.00   0.50    0.80    --   61.94 147.00 141.00   54
  2  ω     77.00 105.00   0.50    0.80    --   61.94 124.00 -24.00   56
  3  ω     37.00 134.00   0.50    0.80    --   61.94  57.00   0.00  194
  4  ω     37.00 137.00   0.50    0.80    --   61.94  57.00 -30.00  200
  5  ω     -6.00  30.00   0.50    0.20    --    0.00  77.00  90.00   72
  6  ω     38.00  73.00   0.50    0.20    --    0.00  77.00  90.00   70
  7  ω     29.00  74.00   0.50    0.20    --    0.00  57.00-180.00   90
  8  ω    -20.00   5.00   0.50    0.20    --    0.00  57.00-180.00   50
  9  ω    -90.00 -65.00   0.50    0.80    --  -52.00 124.00 -24.00   50
 10  ω   -103.00 -78.00   0.50    0.80    --  -52.00 147.00 141.00   50
 11  ω    -13.00  52.00   0.50    0.80    --   61.94 -57.00 -90.00  130
 12  ω    -12.00  63.00   0.50    0.80    --   61.94 -57.00-120.00  150
 13  ω    -11.00  60.00   0.50    0.80    --   61.94 -57.00 -30.00  142
 14  ω    -19.00   6.00   0.50    0.80    --   61.94 -19.00-150.00   50
 15  ω     12.00  38.00   0.50    0.80    --   61.94 -37.00 -90.00   52
 16  ω    -19.00  20.00   0.50    0.80    --   61.94 -19.00 -60.00   78
 17  ω    -18.00  13.00   0.50    0.80    --   61.94 -19.00 -90.00   62
 18  ω    -17.00  22.00   0.50    0.80    --   61.94 -19.00  60.00   78
 19  ω    -10.00  58.00   0.50    0.80    --   61.94 -57.00 120.00  136
 20  ω    -16.00  36.00   0.50    0.80    --   61.94 -37.00 120.00  104
 21  ω    -98.00 -68.00   0.50    0.80    --  -52.00-147.00  91.00   60
 22  ω    -11.00  44.00   0.50    0.20    --    0.00 -99.00 -30.00  110
 23  ω     53.00 108.00   0.50    0.80    --   61.94-147.00  91.00  110
 24  ω     25.00 108.00   0.50    0.80    --   61.94-125.00  30.00  166
 25  ω     33.00 108.00   0.50    0.80    --   61.94-124.00-103.00  150
 26  ω     18.00  84.00   0.50    0.80    --   61.94-125.00-120.00  132
 27  ω     42.00  84.00   0.50    0.80    --   61.94  77.00 150.00   84
 28  ω     -1.00  43.00   0.50    0.20    --    0.00 -99.00-150.00   88
 29  ω    -23.00   2.00   0.50    0.80    --   61.94 -19.00 -90.00   50
 30  ω     35.00  61.00   0.50    0.80    --   61.94  77.00  30.00   52
 31  ω     28.00  74.00   0.50    0.80    --   61.94  77.00   0.00   92
 32  ω     88.00 113.00   0.50    0.80    --   61.94  96.00  82.00   50
 33  ω    -25.00  21.00   0.50    0.20    --    0.00 -57.00  90.00   92
 34  ω    -72.00 -28.00   0.50    0.20    --    0.00 -57.00  90.00   88
 35  ω    -17.00  18.00   0.50    0.20    --   24.00  96.00 -87.77   70
 36  ω    -36.00 -11.00   0.50    0.80    --  -52.00 -91.00 145.96   50
 37  ω    -38.00 -12.00   0.50    0.80    --  -52.00 -89.00 -31.68   52
 38  ω    -41.00 -15.00   0.50    0.80    --  -52.00 -82.00-102.53   52
 39  ω    -40.00 -14.00   0.50    0.80    --  -52.00 -85.00-146.44   52
 40  ω    -41.00 -16.00   0.50    0.80    --  -52.00 -85.00  74.77   50
 41  ω    -41.00 -15.00   0.50    0.80    --  -52.00 -85.00   0.16   52
 42  ω     27.00  92.00   0.50    0.80    --   61.94  77.00 -90.00  130
 43  ω     27.00  88.00   0.50    0.80    --   61.94 -77.00  60.00  122
 44  ω     70.00 137.00   0.50    0.80    --   61.94  78.00 126.14  134
 45  ω     -8.00  23.00   0.50    0.80    --   61.94 -77.00  60.00   62
 46  ω     28.00 103.00   0.50    0.80    --   61.94  78.00  79.02  150
 47  ω     27.00  65.00   0.50    0.80    --   61.94  78.00 126.14   76
 48  ω     27.00 113.00   0.50    0.80    --   61.94  77.00  60.00  172
 49  ω     27.00 122.00   0.50    0.80    --   61.94  77.00-150.00  190
 50  ω     94.00 120.00   0.50    0.80    --   61.94  77.00 -90.00   52
 51  ω     27.00  62.00   0.50    0.80    --   61.94  77.00 -73.35   70
 52  ω     79.00 106.00   0.50    0.80    --   61.94  77.00 -73.35   54
 53  ω     27.00 119.00   0.50    0.80    --   61.94  77.00-173.59  184
 54  ω     -9.00   5.50   0.50    0.80    --   61.94 -57.00  60.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                15874
_reflns_number_total             16963
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_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         0.561
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         16963
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.056
_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)+(0.1493P)²+51.5653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2131
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.89(3)
 0.11(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C154-O132
 1.45 with sigma of 0.005
 C130-C139
 1.45 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C165 \\sim O17 \\sim C195 \\sim C181 \\sim C154 \\sim O132: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5.a Riding coordinates:
 C163(H16E,H16F,H16G)
5.b Ternary CH refined with riding coordinates:
 C75(H75), C182(H182), C3(H3), C20(H20), C217(H217), C205(H205), C160(H160),
 C171(H171)
5.c Secondary CH2 refined with riding coordinates:
 N208(H20A,H20B), N219(H21A,H21B), N73(H73A,H73B), N196(H19A,H19B), C221(H22A,
 H22B), C172(H17A,H17B), C218(H21C,H21D), C85(H85A,H85B), C199(H19C,H19D),
 C142(H14A,H14B), C167(H16A,H16B), C141(H14C,H14D), C135(H13A,H13B), C169(H16C,
 H16D), C151(H15A,H15B), C185(H18A,H18B), C144(H14E,H14F), C130(H13I,H13J),
 C140(H14G,H14H), C152(H15C,H15D), C137(H13C,H13D), C164(H16H,H16I), C136(H13E,
 H13F), C147(H14I,H14J), C150(H15E,H15F), C154(H15J,H15K), C138(H13G,H13H),
 C139(H13K,H13L), C195(H19E,H19F), C161(H16J,H16K), C165(H16L,H16M), C181(H18C,
 H18D)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N18(H18), C180(H180), N213(H213), N198(H198), C200(H200), C10(H10),
 C61(H61), C192(H192), C206(H206), C8(H8), C77(H77), C211(H211), C222(H222),
 C215(H215), C81(H81), C220(H220), C87(H87), C201(H201), C203(H203), C126(H126),
  C183(H183), C159(H159), C133(H133), C145(H145), C128(H128), C129(H129),
 C156(H156), C143(H143), C157(H157), C175(H175), C170(H170), C168(H168),
 C187(H187), C158(H158), C134(H134), C146(H146), C153(H153), C131(H131),
 C189(H189)
5.e Idealised Me refined as rotating group:
 C177(H17C,H17D,H17E), C155(H15G,H15H,H15I), C179(H17F,H17G,H17H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl20 Cl 0.74407(8) 0.47811(9) 0.59667(5) 0.0820(6) Uani 1 1 d . . . . .
Cl17 Cl 0.65011(10) 0.75676(9) 0.33437(6) 0.0926(7) Uani 1 1 d . . . . .
Cl1 Cl 1.01163(15) 0.61259(11) 0.54458(8) 0.1305(11) Uani 1 1 d . . . . .
Cl4 Cl 1.0127(2) 0.51806(17) 0.33049(11) 0.1631(15) Uani 1 1 d . . . . .
O210 O 1.0376(2) 0.7894(2) 0.18909(12) 0.0750(15) Uani 1 1 d . . . . .
O22 O 0.6459(3) 0.5286(2) 0.72002(12) 0.0834(16) Uani 1 1 d . . . . .
O9 O 0.6102(2) 0.4555(2) 0.69506(12) 0.0746(15) Uani 1 1 d . . . . .
O59 O 0.8327(3) 0.8796(3) 0.46970(18) 0.111(2) Uani 1 1 d . . . . .
O194 O 1.0400(3) 0.7248(2) 0.16661(14) 0.0854(17) Uani 1 1 d . . . . .
C83 C 0.6184(3) 0.4991(3) 0.6973(2) 0.069(2) Uani 1 1 d . . . . .
N208 N 0.5338(2) 0.4083(2) 0.59025(13) 0.0636(16) Uani 1 1 d . . . . .
H20A H 0.565961 0.426619 0.598038 0.076 Uiso 1 1 calc R U . . .
H20B H 0.524019 0.431273 0.584874 0.076 Uiso 1 1 calc R U . . .
N1 N 1.1679(3) 0.8491(2) 0.26938(14) 0.0676(17) Uani 1 1 d . . . . .
H1 H 1.174198 0.847836 0.288246 0.081 Uiso 1 1 calc R U . . .
N219 N 1.1511(2) 0.9189(2) 0.29783(14) 0.0684(17) Uani 1 1 d . . . . .
H21A H 1.125976 0.920342 0.287411 0.082 Uiso 1 1 calc R U . . .
H21B H 1.140047 0.885313 0.301773 0.082 Uiso 1 1 calc R U . . .
N73 N 0.7217(3) 0.7465(2) 0.65206(17) 0.0759(19) Uani 1 1 d . . . . .
H73A H 0.698555 0.730806 0.637262 0.091 Uiso 1 1 calc R U . . .
H73B H 0.738337 0.728548 0.654969 0.091 Uiso 1 1 calc R U . . .
N18 N 0.5484(2) 0.4458(3) 0.64905(16) 0.0739(18) Uani 1 1 d . . . . .
H18 H 0.569541 0.434207 0.652620 0.089 Uiso 1 1 calc R U . . .
O67 O 1.1396(3) 0.7733(3) 0.31473(16) 0.106(2) Uani 1 1 d . . . . .
C180 C 0.6663(3) 0.4644(3) 0.52826(18) 0.077(2) Uani 1 1 d . . . . .
H180 H 0.699858 0.468943 0.530010 0.092 Uiso 1 1 calc R U . . .
N196 N 0.9726(3) 0.5856(3) 0.24155(18) 0.087(2) Uani 1 1 d . . . . .
H19A H 0.972318 0.614402 0.235676 0.104 Uiso 1 1 calc R U . . .
H19B H 0.994347 0.594458 0.257210 0.104 Uiso 1 1 calc R U . . .
O65 O 0.9153(3) 0.9690(4) 0.4939(2) 0.137(3) Uani 1 1 d . . . . .
C174 C 0.5776(3) 0.4188(3) 0.54407(17) 0.071(2) Uani 1 1 d . . . . .
C186 C 0.6004(3) 0.5251(3) 0.67643(18) 0.062(2) Uani 1 1 d . . . . .
N213 N 1.0506(3) 0.6625(3) 0.20714(16) 0.0782(19) Uani 1 1 d . . . . .
H213 H 1.031622 0.663463 0.192606 0.094 Uiso 1 1 calc R U . . .
C190 C 0.8294(3) 0.7649(3) 0.52974(19) 0.073(2) Uani 1 1 d . . . . .
C16 C 0.6053(3) 0.6056(3) 0.66103(19) 0.070(2) Uani 1 1 d . . . . .
C75 C 0.9943(3) 0.5694(3) 0.2171(2) 0.081(2) Uani 1 1 d . . . . .
H75 H 0.973491 0.565127 0.198990 0.097 Uiso 1 1 calc R U . . .
O69 O 1.1802(3) 0.7328(3) 0.29730(17) 0.112(2) Uani 1 1 d . . . . .
N198 N 0.6278(3) 0.6584(2) 0.66309(17) 0.0781(19) Uani 1 1 d . . . . .
H198 H 0.623502 0.675265 0.648560 0.094 Uiso 1 1 calc R U . . .
C200 C 0.8368(3) 0.6559(4) 0.38672(19) 0.076(2) Uani 1 1 d . . . . .
H200 H 0.831090 0.684232 0.386234 0.091 Uiso 1 1 calc R U . . .
C182 C 1.0482(3) 0.6146(3) 0.2118(2) 0.076(2) Uani 1 1 d . . . . .
H182 H 1.068709 0.618411 0.229965 0.092 Uiso 1 1 calc R U . . .
C10 C 0.6271(4) 0.4272(4) 0.54596(17) 0.077(2) Uani 1 1 d . . . . .
H10 H 0.634645 0.407591 0.559390 0.093 Uiso 1 1 calc R U . . .
C79 C 1.1356(3) 0.7571(3) 0.26335(19) 0.068(2) Uani 1 1 d . . . . .
C221 C 0.8422(5) 0.9296(4) 0.4621(2) 0.101(3) Uani 1 1 d . . . . .
H22A H 0.809020 0.927733 0.457618 0.121 Uiso 1 1 calc R U . . .
H22B H 0.863495 0.941290 0.444023 0.121 Uiso 1 1 calc R U . . .
C61 C 0.8726(4) 0.5829(3) 0.2787(2) 0.079(2) Uani 1 1 d . . . . .
H61 H 0.862827 0.591389 0.260590 0.095 Uiso 1 1 calc R U . . .
C184 C 0.5655(3) 0.4974(3) 0.65378(17) 0.0591(19) Uani 1 1 d . . . . .
C192 C 0.5686(3) 0.4483(4) 0.5232(2) 0.084(3) Uani 1 1 d . . . . .
H192 H 0.534919 0.443255 0.520836 0.100 Uiso 1 1 calc R U . . .
C71 C 1.1557(4) 0.7536(4) 0.2925(2) 0.086(3) Uani 1 1 d . . . . .
C63 C 1.1169(3) 0.9138(3) 0.34715(18) 0.072(2) Uani 1 1 d . . . . .
C3 C 1.1986(3) 0.9398(3) 0.27877(17) 0.0621(19) Uani 1 1 d . . . . .
H3 H 1.228068 0.943657 0.290961 0.074 Uiso 1 1 calc R U . . .
C19 C 1.1399(3) 0.8028(3) 0.25325(18) 0.063(2) Uani 1 1 d . . . . .
C209 C 1.0514(3) 0.7550(3) 0.1884(2) 0.072(2) Uani 1 1 d . . . . .
C172 C 0.4441(3) 0.3386(3) 0.6026(2) 0.077(2) Uani 1 1 d . . . . .
H17A H 0.429902 0.358534 0.593222 0.092 Uiso 1 1 calc R U . . .
H17B H 0.445935 0.315842 0.587395 0.092 Uiso 1 1 calc R U . . .
C5 C 0.6587(3) 0.4940(4) 0.50882(17) 0.076(2) Uani 1 1 d . . . . .
C176 C 0.8993(4) 0.5582(4) 0.2773(2) 0.086(3) Uani 1 1 d . . . . .
C206 C 0.7938(3) 0.7426(3) 0.50807(17) 0.071(2) Uani 1 1 d . . . . .
H206 H 0.761798 0.741516 0.510004 0.085 Uiso 1 1 calc R U . . .
C8 C 1.0830(3) 0.8465(3) 0.38410(19) 0.075(2) Uani 1 1 d . . . . .
H8 H 1.087654 0.823196 0.396100 0.090 Uiso 1 1 calc R U . . .
C188 C 0.7007(3) 0.5344(4) 0.49148(16) 0.072(2) Uani 1 1 d . . . . .
C77 C 1.1111(3) 0.7995(3) 0.22845(17) 0.0597(19) Uani 1 1 d . . . . .
H77 H 1.112666 0.829888 0.221114 0.072 Uiso 1 1 calc R U . . .
C211 C 0.8452(3) 0.6376(4) 0.36098(19) 0.075(2) Uani 1 1 d . . . . .
H211 H 0.843085 0.652562 0.342939 0.090 Uiso 1 1 calc R U . . .
C222 C 1.1213(3) 0.8789(3) 0.3656(2) 0.081(3) Uani 1 1 d . . . . .
H222 H 1.152368 0.877761 0.365268 0.097 Uiso 1 1 calc R U . . .
O17 O 1.0259(3) 0.9395(4) 0.6083(3) 0.141(3) Uani 1 1 d . U . . .
C216 C 0.9929(3) 0.8096(3) 0.40429(16) 0.065(2) Uani 1 1 d . . . . .
C57 C 0.5676(3) 0.5766(3) 0.63988(19) 0.071(2) Uani 1 1 d . . . . .
C20 C 1.1868(3) 0.9000(3) 0.25477(18) 0.0628(19) Uani 1 1 d . . . . .
H20 H 1.158195 0.897827 0.242388 0.075 Uiso 1 1 calc R U . . .
O214 O 0.5119(4) 0.5696(3) 0.6026(3) 0.147(4) Uani 1 1 d . . . . .
C215 C 0.5509(3) 0.5254(3) 0.63597(17) 0.0606(19) Uani 1 1 d . . . . .
H215 H 0.527936 0.508100 0.620119 0.073 Uiso 1 1 calc R U . . .
C81 C 0.6953(4) 0.5471(4) 0.4628(2) 0.091(3) Uani 1 1 d . . . . .
H81 H 0.662480 0.529458 0.453681 0.109 Uiso 1 1 calc R U . . .
C21 C 0.7826(3) 0.7971(3) 0.61331(19) 0.070(2) Uani 1 1 d . . . . .
C15 C 0.7844(3) 0.6136(4) 0.46003(18) 0.073(2) Uani 1 1 d . . . . .
C217 C 0.4988(3) 0.3758(3) 0.61432(18) 0.068(2) Uani 1 1 d . . . . .
H217 H 0.513041 0.354963 0.623048 0.081 Uiso 1 1 calc R U . . .
C218 C 0.5378(3) 0.3828(4) 0.5625(2) 0.085(3) Uani 1 1 d . . . . .
H21C H 0.544824 0.354955 0.567814 0.102 Uiso 1 1 calc R U . . .
H21D H 0.504758 0.367373 0.551762 0.102 Uiso 1 1 calc R U . . .
C85 C 0.8684(5) 0.9677(4) 0.4858(3) 0.110(4) Uani 1 1 d . . . . .
H85A H 0.876151 1.002089 0.478908 0.132 Uiso 1 1 calc R U . . .
H85B H 0.845601 0.958489 0.503230 0.132 Uiso 1 1 calc R U . . .
C220 C 0.8581(3) 0.5971(4) 0.3045(2) 0.078(2) Uani 1 1 d . . . . .
H220 H 0.840480 0.615870 0.303707 0.093 Uiso 1 1 calc R U . . .
C87 C 0.8760(4) 0.7657(4) 0.52581(19) 0.085(3) Uani 1 1 d . . . . .
H87 H 0.901335 0.780421 0.540824 0.101 Uiso 1 1 calc R U . . .
C223 C 1.0363(3) 0.8470(3) 0.38561(16) 0.065(2) Uani 1 1 d . . . . .
C11 C 0.8365(3) 0.6334(4) 0.41373(18) 0.079(3) Uani 1 1 d . . . . .
C89 C 0.8698(3) 0.5833(4) 0.3321(2) 0.081(3) Uani 1 1 d . . . . .
C225 C 0.8561(3) 0.5998(4) 0.35987(19) 0.078(2) Uani 1 1 d . . . . .
C199 C 1.2326(3) 0.9168(3) 0.23527(18) 0.072(2) Uani 1 1 d . . . . .
H19C H 1.223405 0.892121 0.218755 0.087 Uiso 1 1 calc R U . . .
H19D H 1.260394 0.916198 0.246731 0.087 Uiso 1 1 calc R U . . .
C205 C 0.4967(3) 0.4099(3) 0.63835(16) 0.0611(19) Uani 1 1 d . . . . .
H205 H 0.481965 0.430311 0.629600 0.073 Uiso 1 1 calc R U . . .
C201 C 0.8423(4) 0.5898(5) 0.4123(2) 0.096(3) Uani 1 1 d . . . . .
H201 H 0.839044 0.571283 0.429948 0.115 Uiso 1 1 calc R U . . .
C203 C 0.6093(3) 0.4853(4) 0.50584(19) 0.081(3) Uani 1 1 d . . . . .
H203 H 0.602524 0.504676 0.491791 0.097 Uiso 1 1 calc R U . . .
C142 C 0.7604(3) 0.8004(3) 0.6424(2) 0.088(3) Uani 1 1 d . . . . .
H14A H 0.743441 0.821270 0.640275 0.106 Uiso 1 1 calc R U . . .
H14B H 0.787993 0.816992 0.657343 0.106 Uiso 1 1 calc R U . . .
C197 C 0.8481(3) 0.7231(4) 0.47919(18) 0.078(2) Uani 1 1 d . . . . .
C126 C 0.6200(3) 0.5768(3) 0.68006(19) 0.071(2) Uani 1 1 d . . . . .
H126 H 0.643803 0.594091 0.695534 0.085 Uiso 1 1 calc R U . . .
C127 C 0.8167(3) 0.7809(3) 0.5575(2) 0.074(2) Uani 1 1 d . . . . .
C183 C 0.8025(3) 0.7215(3) 0.48345(18) 0.069(2) Uani 1 1 d . . . . .
H183 H 0.776217 0.705402 0.469050 0.083 Uiso 1 1 calc R U . . .
C159 C 1.1067(3) 0.7118(3) 0.24799(19) 0.070(2) Uani 1 1 d . . . . .
H159 H 1.105849 0.681716 0.255246 0.084 Uiso 1 1 calc R U . . .
C167 C 0.4096(4) 0.3068(3) 0.6269(2) 0.095(3) Uani 1 1 d . . . . .
H16A H 0.421632 0.283832 0.634657 0.114 Uiso 1 1 calc R U . . .
H16B H 0.374444 0.285011 0.619020 0.114 Uiso 1 1 calc R U . . .
C149 C 0.9073(3) 0.7379(4) 0.43634(17) 0.077(3) Uani 1 1 d . . . . .
O132 O 1.0297(4) 0.8682(4) 0.5705(3) 0.168(4) Uani 1 1 d D U . . .
C133 C 0.7496(3) 0.5629(3) 0.50396(16) 0.072(2) Uani 1 1 d . . . . .
H133 H 0.754975 0.555564 0.523617 0.086 Uiso 1 1 calc R U . . .
C145 C 0.8237(3) 0.7875(3) 0.61089(19) 0.072(2) Uani 1 1 d . . . . .
H145 H 0.839582 0.785367 0.628517 0.086 Uiso 1 1 calc R U . . .
C128 C 0.9428(4) 0.7253(4) 0.42558(19) 0.087(3) Uani 1 1 d . . . . .
H128 H 0.937751 0.691840 0.428721 0.105 Uiso 1 1 calc R U . . .
C193 C 0.5457(4) 0.6024(4) 0.6213(2) 0.082(2) Uani 1 1 d . . . . .
C141 C 0.4083(4) 0.3400(3) 0.6519(2) 0.090(3) Uani 1 1 d . . . . .
H14C H 0.391693 0.359380 0.644771 0.107 Uiso 1 1 calc R U . . .
H14D H 0.387416 0.317689 0.668337 0.107 Uiso 1 1 calc R U . . .
C162 C 0.8596(3) 0.7002(4) 0.45218(17) 0.074(2) Uani 1 1 d . . . . .
C129 C 0.9588(3) 0.8233(3) 0.41591(17) 0.067(2) Uani 1 1 d . . . . .
H129 H 0.964308 0.857082 0.413362 0.081 Uiso 1 1 calc R U . . .
C135 C 1.2619(3) 1.0095(3) 0.24759(17) 0.074(2) Uani 1 1 d . . . . .
H13A H 1.272258 1.043527 0.238909 0.088 Uiso 1 1 calc R U . . .
H13B H 1.289899 1.013046 0.260634 0.088 Uiso 1 1 calc R U . . .
C169 C 0.4616(4) 0.3773(3) 0.6629(2) 0.083(3) Uani 1 1 d . . . . .
H16C H 0.459459 0.399938 0.678033 0.100 Uiso 1 1 calc R U . . .
H16D H 0.476403 0.357925 0.672384 0.100 Uiso 1 1 calc R U . . .
C156 C 0.9857(3) 0.7614(3) 0.41024(17) 0.071(2) Uani 1 1 d . . . . .
H156 H 1.010498 0.752864 0.403716 0.085 Uiso 1 1 calc R U . . .
C151 C 1.2525(4) 0.9705(3) 0.2228(2) 0.082(3) Uani 1 1 d . . . . .
H15A H 1.227129 0.969869 0.208576 0.098 Uiso 1 1 calc R U . . .
H15B H 1.284978 0.981337 0.211979 0.098 Uiso 1 1 calc R U . . .
C173 C 0.8290(3) 0.6540(4) 0.44269(19) 0.078(2) Uani 1 1 d . . . . .
C143 C 0.8417(3) 0.7813(3) 0.58487(18) 0.070(2) Uani 1 1 d . . . . .
H143 H 0.871006 0.777161 0.584519 0.084 Uiso 1 1 calc R U . . .
C157 C 0.7908(3) 0.6019(4) 0.48831(16) 0.076(2) Uani 1 1 d . . . . .
H157 H 0.823537 0.620549 0.497464 0.092 Uiso 1 1 calc R U . . .
C175 C 0.7614(5) 0.8005(4) 0.5867(3) 0.096(3) Uani 1 1 d . . . . .
H175 H 0.733951 0.807569 0.587276 0.115 Uiso 1 1 calc R U . . .
C148 C 1.0787(3) 0.7074(3) 0.22248(19) 0.065(2) Uani 1 1 d . . . . .
C170 C 1.0702(3) 0.9131(3) 0.34864(17) 0.068(2) Uani 1 1 d . . . . .
H170 H 1.064574 0.934852 0.335870 0.081 Uiso 1 1 calc R U . . .
C168 C 0.8865(3) 0.7461(4) 0.5011(2) 0.082(3) Uani 1 1 d . . . . .
H168 H 0.918790 0.747888 0.498851 0.099 Uiso 1 1 calc R U . . .
C185 C 0.9179(4) 0.5464(4) 0.2525(3) 0.093(3) Uani 1 1 d . . . . .
H18A H 0.893688 0.540207 0.236117 0.112 Uiso 1 1 calc R U . . .
H18B H 0.917047 0.513513 0.256301 0.112 Uiso 1 1 calc R U . . .
C144 C 1.1584(3) 0.9461(3) 0.32580(16) 0.0626(19) Uani 1 1 d . . . . .
H14E H 1.158252 0.978484 0.322199 0.075 Uiso 1 1 calc R U . . .
H14F H 1.192093 0.954805 0.334334 0.075 Uiso 1 1 calc R U . . .
C160 C 0.6931(4) 0.7443(3) 0.6799(2) 0.081(3) Uani 1 1 d . . . . .
H160 H 0.670731 0.759345 0.675650 0.097 Uiso 1 1 calc R U . . .
C187 C 0.7779(4) 0.7942(4) 0.5604(2) 0.090(3) Uani 1 1 d . . . . .
H187 H 0.762912 0.798769 0.543003 0.107 Uiso 1 1 calc R U . . .
C158 C 0.9161(3) 0.7864(4) 0.43145(18) 0.079(2) Uani 1 1 d . . . . .
H158 H 0.892219 0.795466 0.438939 0.095 Uiso 1 1 calc R U . . .
C134 C 0.7349(4) 0.5835(4) 0.44755(18) 0.088(3) Uani 1 1 d . . . . .
H134 H 0.729634 0.589361 0.427578 0.106 Uiso 1 1 calc R U . . .
C166 C 1.0808(3) 0.7544(3) 0.21444(17) 0.0595(19) Uani 1 1 d . . . . .
C171 C 0.6577(4) 0.6862(3) 0.6879(2) 0.086(3) Uani 1 1 d . . . . .
H171 H 0.680603 0.672047 0.692944 0.103 Uiso 1 1 calc R U . . .
C146 C 1.0316(3) 0.8814(3) 0.3683(2) 0.077(2) Uani 1 1 d . . . . .
H146 H 1.001414 0.883862 0.369620 0.093 Uiso 1 1 calc R U . . .
C163 C 0.6670(4) 0.5096(4) 0.7407(2) 0.087(3) Uani 1 1 d . . . . .
H16E H 0.659929 0.475383 0.734645 0.130 Uiso 1 1 d R U . . .
H16F H 0.651669 0.507383 0.760165 0.130 Uiso 1 1 d R U . . .
H16G H 0.704249 0.532803 0.741845 0.130 Uiso 1 1 d R U . . .
C153 C 0.8525(4) 0.5728(4) 0.3860(2) 0.098(3) Uani 1 1 d . . . . .
H153 H 0.857025 0.543693 0.385719 0.117 Uiso 1 1 calc R U . . .
C130 C 0.8822(5) 0.8846(4) 0.4793(2) 0.099(3) Uani 1 1 d D . . . .
H13I H 0.876231 0.850511 0.485454 0.119 Uiso 1 1 calc R U . . .
H13J H 0.906148 0.896223 0.462314 0.119 Uiso 1 1 calc R U . . .
O191 O 0.5504(4) 0.6426(4) 0.6237(3) 0.163(4) Uani 1 1 d . . . . .
C131 C 0.9123(5) 0.5440(5) 0.3064(3) 0.111(4) Uani 1 1 d . . . . .
H131 H 0.930639 0.525913 0.307675 0.133 Uiso 1 1 calc R U . . .
C140 C 1.0722(4) 0.6005(4) 0.1870(2) 0.089(3) Uani 1 1 d . . . . .
H14G H 1.054087 0.599327 0.168447 0.106 Uiso 1 1 calc R U . . .
H14H H 1.108291 0.628353 0.184835 0.106 Uiso 1 1 calc R U . . .
C152 C 1.0186(4) 0.5086(4) 0.1963(3) 0.112(4) Uani 1 1 d . . . . .
H15C H 1.019843 0.476993 0.200662 0.134 Uiso 1 1 calc R U . . .
H15D H 0.997206 0.502039 0.178396 0.134 Uiso 1 1 calc R U . . .
C137 C 0.9928(4) 0.5202(3) 0.2226(3) 0.113(4) Uani 1 1 d . . . . .
H13C H 0.956684 0.492270 0.224701 0.135 Uiso 1 1 calc R U . . .
H13D H 1.011189 0.522442 0.241146 0.135 Uiso 1 1 calc R U . . .
C164 C 0.7278(4) 0.7734(3) 0.7046(2) 0.087(3) Uani 1 1 d . . . . .
H16H H 0.748948 0.809966 0.698961 0.104 Uiso 1 1 calc R U . . .
H16I H 0.751149 0.759828 0.708711 0.104 Uiso 1 1 calc R U . . .
C136 C 0.6266(4) 0.6823(4) 0.7158(2) 0.098(3) Uani 1 1 d . . . . .
H13E H 0.602997 0.695283 0.711142 0.117 Uiso 1 1 calc R U . . .
H13F H 0.605435 0.645632 0.721352 0.117 Uiso 1 1 calc R U . . .
C189 C 0.8964(5) 0.5587(5) 0.3315(3) 0.116(4) Uani 1 1 d . . . . .
H189 H 0.905300 0.550385 0.350010 0.139 Uiso 1 1 calc R U . . .
C147 C 1.2120(3) 0.9905(3) 0.2657(2) 0.077(2) Uani 1 1 d . . . . .
H14I H 1.217302 1.015383 0.281477 0.093 Uiso 1 1 calc R U . . .
H14J H 1.183859 0.986842 0.252717 0.093 Uiso 1 1 calc R U . . .
C150 C 1.0716(4) 0.5513(4) 0.1901(3) 0.113(4) Uani 1 1 d . . . . .
H15E H 1.094704 0.553959 0.206431 0.135 Uiso 1 1 calc R U . . .
H15F H 1.084464 0.543889 0.171690 0.135 Uiso 1 1 calc R U . . .
C177 C 0.4829(7) 0.5950(6) 0.5877(5) 0.196(10) Uani 1 1 d . . . . .
H17C H 0.497073 0.607326 0.567982 0.294 Uiso 1 1 calc R U . . .
H17D H 0.487205 0.623912 0.599800 0.294 Uiso 1 1 calc R U . . .
H17E H 0.446272 0.569509 0.586096 0.294 Uiso 1 1 calc R U . . .
C154 C 0.9842(5) 0.8726(6) 0.5722(4) 0.152(4) Uani 1 1 d D U . . .
H15J H 0.960172 0.848484 0.587150 0.183 Uiso 1 1 calc R U . . .
H15K H 0.966544 0.864597 0.552891 0.183 Uiso 1 1 calc R U . . .
C155 C 1.0092(5) 0.7905(5) 0.1622(3) 0.119(4) Uani 1 1 d . . . . .
H15G H 1.033685 0.808642 0.146274 0.179 Uiso 1 1 calc R U . . .
H15H H 0.990211 0.808280 0.166839 0.179 Uiso 1 1 calc R U . . .
H15I H 0.985031 0.755230 0.155968 0.179 Uiso 1 1 calc R U . . .
C138 C 0.6958(4) 0.7686(4) 0.7329(2) 0.101(3) Uani 1 1 d . . . . .
H13G H 0.719608 0.786540 0.749537 0.121 Uiso 1 1 calc R U . . .
H13H H 0.675360 0.785613 0.729398 0.121 Uiso 1 1 calc R U . . .
C139 C 0.9047(4) 0.9191(6) 0.5025(3) 0.109(3) Uani 1 1 d D . . . .
H13K H 0.937079 0.920340 0.508304 0.131 Uiso 1 1 calc R U . . .
H13L H 0.881352 0.907310 0.519702 0.131 Uiso 1 1 calc R U . . .
C179 C 1.1521(6) 0.7658(5) 0.3448(3) 0.121(4) Uani 1 1 d . . . . .
H17F H 1.189431 0.785366 0.347552 0.181 Uiso 1 1 calc R U . . .
H17G H 1.139645 0.729249 0.348104 0.181 Uiso 1 1 calc R U . . .
H17H H 1.135656 0.777848 0.358868 0.181 Uiso 1 1 calc R U . . .
C195 C 1.0695(6) 0.9331(6) 0.6081(4) 0.142(4) Uani 1 1 d . U . . .
H19E H 1.085114 0.939984 0.628018 0.171 Uiso 1 1 calc R U . . .
H19F H 1.095440 0.957772 0.594105 0.171 Uiso 1 1 calc R U . . .
C161 C 0.6592(5) 0.7114(4) 0.7415(2) 0.107(4) Uani 1 1 d . . . . .
H16J H 0.679681 0.695754 0.748085 0.128 Uiso 1 1 calc R U . . .
H16K H 0.636948 0.709673 0.758146 0.128 Uiso 1 1 calc R U . . .
C165 C 1.0541(6) 0.8818(7) 0.5994(5) 0.160(5) Uani 1 1 d . U . . .
H16L H 1.029906 0.857737 0.614267 0.192 Uiso 1 1 calc R U . . .
H16M H 1.084700 0.877504 0.599130 0.192 Uiso 1 1 calc R U . . .
C181 C 1.0014(7) 0.9263(7) 0.5808(5) 0.167(5) Uani 1 1 d . U . . .
H18C H 1.025305 0.949717 0.565590 0.201 Uiso 1 1 calc R U . . .
H18D H 0.971231 0.931307 0.581369 0.201 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
O210 C209 1.291(10) . ?
O210 C155 1.497(13) . ?
O22 C83 1.341(11) . ?
O22 C163 1.405(11) . ?
O9 C83 1.209(10) . ?
O59 C221 1.425(13) . ?
O59 C130 1.481(14) . ?
O194 C209 1.267(11) . ?
C83 C186 1.489(12) . ?
N208 H20A 0.9100 . ?
N208 H20B 0.9100 . ?
N208 C217 1.491(10) . ?
N208 C218 1.505(12) . ?
N1 H1 0.8800 . ?
N1 C19 1.417(10) . ?
N1 C20 1.495(10) . ?
N219 H21A 0.9100 . ?
N219 H21B 0.9100 . ?
N219 C3 1.510(9) . ?
N219 C144 1.463(9) . ?
N73 H73A 0.9100 . ?
N73 H73B 0.9100 . ?
N73 C142 1.512(11) . ?
N73 C160 1.511(11) . ?
N18 H18 0.8800 . ?
N18 C184 1.385(10) . ?
N18 C205 1.463(10) . ?
O67 C71 1.373(13) . ?
O67 C179 1.460(13) . ?
C180 H180 0.9500 . ?
C180 C10 1.401(12) . ?
C180 C5 1.351(13) . ?
N196 H19A 0.9100 . ?
N196 H19B 0.9100 . ?
N196 C75 1.486(12) . ?
N196 C185 1.548(12) . ?
O65 C85 1.438(15) . ?
O65 C139 1.424(15) . ?
C174 C10 1.382(12) . ?
C174 C192 1.413(13) . ?
C174 C218 1.416(12) . ?
C186 C184 1.403(11) . ?
C186 C126 1.370(12) . ?
N213 H213 0.8800 . ?
N213 C182 1.421(11) . ?
N213 C148 1.370(11) . ?
C190 C206 1.357(12) . ?
C190 C87 1.400(13) . ?
C190 C127 1.465(13) . ?
C16 N198 1.381(11) . ?
C16 C57 1.406(12) . ?
C16 C126 1.438(12) . ?
C75 H75 1.0000 . ?
C75 C182 1.525(13) . ?
C75 C137 1.477(14) . ?
O69 C71 1.204(12) . ?
N198 H198 0.8800 . ?
N198 C171 1.419(13) . ?
C200 H200 0.9500 . ?
C200 C211 1.365(13) . ?
C200 C11 1.395(12) . ?
C182 H182 1.0000 . ?
C182 C140 1.506(12) . ?
C10 H10 0.9500 . ?
C79 C71 1.476(13) . ?
C79 C19 1.390(11) . ?
C79 C159 1.382(12) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C221 C85 1.477(16) . ?
C61 H61 0.9500 . ?
C61 C176 1.339(13) . ?
C61 C220 1.387(13) . ?
C184 C215 1.386(11) . ?
C192 H192 0.9500 . ?
C192 C203 1.411(12) . ?
C63 C222 1.402(13) . ?
C63 C170 1.392(12) . ?
C63 C144 1.490(12) . ?
C3 H3 1.0000 . ?
C3 C20 1.522(11) . ?
C3 C147 1.489(12) . ?
C19 C77 1.392(11) . ?
C209 C166 1.479(12) . ?
C172 H17A 0.9900 . ?
C172 H17B 0.9900 . ?
C172 C217 1.548(12) . ?
C172 C167 1.485(13) . ?
C5 C188 1.466(12) . ?
C5 C203 1.381(13) . ?
C176 C185 1.379(14) . ?
C176 C131 1.497(16) . ?
C206 H206 0.9500 . ?
C206 C183 1.372(12) . ?
C8 H8 0.9500 . ?
C8 C222 1.362(12) . ?
C8 C223 1.415(12) . ?
C188 C81 1.387(12) . ?
C188 C133 1.397(12) . ?
C77 H77 0.9500 . ?
C77 C166 1.355(11) . ?
C211 H211 0.9500 . ?
C211 C225 1.332(13) . ?
C222 H222 0.9500 . ?
O17 C195 1.416(16) . ?
O17 C181 1.40(2) . ?
C216 C223 1.489(12) . ?
C216 C129 1.386(12) . ?
C216 C156 1.379(12) . ?
C57 C215 1.370(12) . ?
C57 C193 1.501(13) . ?
C20 H20 1.0000 . ?
C20 C199 1.497(11) . ?
O214 C193 1.312(13) . ?
O214 C177 1.568(15) . ?
C215 H215 0.9500 . ?
C81 H81 0.9500 . ?
C81 C134 1.336(13) . ?
C21 C142 1.504(14) . ?
C21 C145 1.402(12) . ?
C21 C175 1.389(14) . ?
C15 C173 1.504(12) . ?
C15 C157 1.366(11) . ?
C15 C134 1.417(13) . ?
C217 H217 1.0000 . ?
C217 C205 1.518(11) . ?
C218 H21C 0.9900 . ?
C218 H21D 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C220 H220 0.9500 . ?
C220 C89 1.413(12) . ?
C87 H87 0.9500 . ?
C87 C168 1.373(14) . ?
C223 C146 1.358(12) . ?
C11 C201 1.408(15) . ?
C11 C173 1.514(14) . ?
C89 C225 1.483(14) . ?
C89 C189 1.335(14) . ?
C225 C153 1.410(13) . ?
C199 H19C 0.9900 . ?
C199 H19D 0.9900 . ?
C199 C151 1.522(12) . ?
C205 H205 1.0000 . ?
C205 C169 1.508(12) . ?
C201 H201 0.9500 . ?
C201 C153 1.388(15) . ?
C203 H203 0.9500 . ?
C142 H14A 0.9900 . ?
C142 H14B 0.9900 . ?
C197 C183 1.361(12) . ?
C197 C162 1.525(14) . ?
C197 C168 1.413(13) . ?
C126 H126 0.9500 . ?
C127 C143 1.444(12) . ?
C127 C187 1.416(14) . ?
C183 H183 0.9500 . ?
C159 H159 0.9500 . ?
C159 C148 1.397(12) . ?
C167 H16A 0.9900 . ?
C167 H16B 0.9900 . ?
C167 C141 1.523(13) . ?
C149 C128 1.386(13) . ?
C149 C162 1.493(12) . ?
C149 C158 1.364(14) . ?
O132 C154 1.440(7) . ?
O132 C165 1.45(2) . ?
C133 H133 0.9500 . ?
C133 C157 1.401(12) . ?
C145 H145 0.9500 . ?
C145 C143 1.349(12) . ?
C128 H128 0.9500 . ?
C128 C156 1.387(13) . ?
C193 O191 1.151(12) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C141 C169 1.510(15) . ?
C162 C173 1.297(13) . ?
C129 H129 0.9500 . ?
C129 C158 1.395(12) . ?
C135 H13A 0.9900 . ?
C135 H13B 0.9900 . ?
C135 C151 1.545(12) . ?
C135 C147 1.545(12) . ?
C169 H16C 0.9900 . ?
C169 H16D 0.9900 . ?
C156 H156 0.9500 . ?
C151 H15A 0.9900 . ?
C151 H15B 0.9900 . ?
C143 H143 0.9500 . ?
C157 H157 0.9500 . ?
C175 H175 0.9500 . ?
C175 C187 1.342(15) . ?
C148 C166 1.429(11) . ?
C170 H170 0.9500 . ?
C170 C146 1.393(12) . ?
C168 H168 0.9500 . ?
C185 H18A 0.9900 . ?
C185 H18B 0.9900 . ?
C144 H14E 0.9900 . ?
C144 H14F 0.9900 . ?
C160 H160 1.0000 . ?
C160 C171 1.565(12) . ?
C160 C164 1.477(14) . ?
C187 H187 0.9500 . ?
C158 H158 0.9500 . ?
C134 H134 0.9500 . ?
C171 H171 1.0000 . ?
C171 C136 1.541(14) . ?
C146 H146 0.9500 . ?
C163 H16E 0.9797 . ?
C163 H16F 0.9808 . ?
C163 H16G 0.9800 . ?
C153 H153 0.9500 . ?
C130 H13I 0.9900 . ?
C130 H13J 0.9900 . ?
C130 C139 1.390(15) . ?
C131 H131 0.9500 . ?
C131 C189 1.386(17) . ?
C140 H14G 0.9900 . ?
C140 H14H 0.9900 . ?
C140 C150 1.479(14) . ?
C152 H15C 0.9900 . ?
C152 H15D 0.9900 . ?
C152 C137 1.555(16) . ?
C152 C150 1.491(14) . ?
C137 H13C 0.9900 . ?
C137 H13D 0.9900 . ?
C164 H16H 0.9900 . ?
C164 H16I 0.9900 . ?
C164 C138 1.567(14) . ?
C136 H13E 0.9900 . ?
C136 H13F 0.9900 . ?
C136 C161 1.493(16) . ?
C189 H189 0.9500 . ?
C147 H14I 0.9900 . ?
C147 H14J 0.9900 . ?
C150 H15E 0.9900 . ?
C150 H15F 0.9900 . ?
C177 H17C 0.9800 . ?
C177 H17D 0.9800 . ?
C177 H17E 0.9800 . ?
C154 H15J 0.9900 . ?
C154 H15K 0.9900 . ?
C154 C181 1.48(2) . ?
C155 H15G 0.9800 . ?
C155 H15H 0.9800 . ?
C155 H15I 0.9800 . ?
C138 H13G 0.9900 . ?
C138 H13H 0.9900 . ?
C138 C161 1.557(16) . ?
C139 H13K 0.9900 . ?
C139 H13L 0.9900 . ?
C179 H17F 0.9800 . ?
C179 H17G 0.9800 . ?
C179 H17H 0.9800 . ?
C195 H19E 0.9900 . ?
C195 H19F 0.9900 . ?
C195 C165 1.43(2) . ?
C161 H16J 0.9900 . ?
C161 H16K 0.9900 . ?
C165 H16L 0.9900 . ?
C165 H16M 0.9900 . ?
C181 H18C 0.9900 . ?
C181 H18D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C209 O210 C155 114.4(8) . . ?
C83 O22 C163 119.8(7) . . ?
C221 O59 C130 107.6(8) . . ?
O22 C83 C186 113.9(7) . . ?
O9 C83 O22 120.4(8) . . ?
O9 C83 C186 125.7(9) . . ?
H20A N208 H20B 107.0 . . ?
C217 N208 H20A 107.5 . . ?
C217 N208 H20B 107.5 . . ?
C217 N208 C218 119.1(6) . . ?
C218 N208 H20A 107.5 . . ?
C218 N208 H20B 107.5 . . ?
C19 N1 H1 119.6 . . ?
C19 N1 C20 120.8(6) . . ?
C20 N1 H1 119.6 . . ?
H21A N219 H21B 107.6 . . ?
C3 N219 H21A 108.6 . . ?
C3 N219 H21B 108.6 . . ?
C144 N219 H21A 108.6 . . ?
C144 N219 H21B 108.6 . . ?
C144 N219 C3 114.7(6) . . ?
H73A N73 H73B 107.7 . . ?
C142 N73 H73A 108.8 . . ?
C142 N73 H73B 108.8 . . ?
C160 N73 H73A 108.8 . . ?
C160 N73 H73B 108.8 . . ?
C160 N73 C142 113.9(7) . . ?
C184 N18 H18 118.6 . . ?
C184 N18 C205 122.7(6) . . ?
C205 N18 H18 118.6 . . ?
C71 O67 C179 116.3(8) . . ?
C10 C180 H180 118.4 . . ?
C5 C180 H180 118.4 . . ?
C5 C180 C10 123.1(9) . . ?
H19A N196 H19B 107.2 . . ?
C75 N196 H19A 107.9 . . ?
C75 N196 H19B 107.9 . . ?
C75 N196 C185 117.6(7) . . ?
C185 N196 H19A 107.9 . . ?
C185 N196 H19B 107.9 . . ?
C139 O65 C85 109.9(8) . . ?
C10 C174 C192 117.0(7) . . ?
C10 C174 C218 121.6(8) . . ?
C192 C174 C218 121.4(8) . . ?
C184 C186 C83 120.9(7) . . ?
C126 C186 C83 117.2(8) . . ?
C126 C186 C184 121.9(8) . . ?
C182 N213 H213 116.0 . . ?
C148 N213 H213 116.0 . . ?
C148 N213 C182 128.0(8) . . ?
C206 C190 C87 116.8(9) . . ?
C206 C190 C127 121.0(8) . . ?
C87 C190 C127 121.7(8) . . ?
N198 C16 C57 122.6(8) . . ?
N198 C16 C126 121.9(8) . . ?
C57 C16 C126 115.4(7) . . ?
N196 C75 H75 107.7 . . ?
N196 C75 C182 105.7(7) . . ?
C182 C75 H75 107.7 . . ?
C137 C75 N196 113.7(8) . . ?
C137 C75 H75 107.7 . . ?
C137 C75 C182 114.0(8) . . ?
C16 N198 H198 118.9 . . ?
C16 N198 C171 122.2(7) . . ?
C171 N198 H198 118.9 . . ?
C211 C200 H200 119.6 . . ?
C211 C200 C11 120.8(9) . . ?
C11 C200 H200 119.6 . . ?
N213 C182 C75 114.8(7) . . ?
N213 C182 H182 107.0 . . ?
N213 C182 C140 112.7(7) . . ?
C75 C182 H182 107.0 . . ?
C140 C182 C75 108.1(7) . . ?
C140 C182 H182 107.0 . . ?
C180 C10 H10 119.7 . . ?
C174 C10 C180 120.7(8) . . ?
C174 C10 H10 119.7 . . ?
C19 C79 C71 121.6(8) . . ?
C159 C79 C71 117.3(8) . . ?
C159 C79 C19 120.7(8) . . ?
O59 C221 H22A 109.0 . . ?
O59 C221 H22B 109.0 . . ?
O59 C221 C85 112.9(9) . . ?
H22A C221 H22B 107.8 . . ?
C85 C221 H22A 109.0 . . ?
C85 C221 H22B 109.0 . . ?
C176 C61 H61 117.4 . . ?
C176 C61 C220 125.3(9) . . ?
C220 C61 H61 117.4 . . ?
N18 C184 C186 121.6(7) . . ?
C215 C184 N18 122.4(7) . . ?
C215 C184 C186 115.9(7) . . ?
C174 C192 H192 119.9 . . ?
C203 C192 C174 120.3(8) . . ?
C203 C192 H192 119.9 . . ?
O67 C71 C79 112.4(9) . . ?
O69 C71 O67 122.1(8) . . ?
O69 C71 C79 125.3(10) . . ?
C222 C63 C144 120.8(8) . . ?
C170 C63 C222 115.6(7) . . ?
C170 C63 C144 123.4(8) . . ?
N219 C3 H3 109.3 . . ?
N219 C3 C20 106.3(6) . . ?
C20 C3 H3 109.3 . . ?
C147 C3 N219 111.7(6) . . ?
C147 C3 H3 109.3 . . ?
C147 C3 C20 110.9(7) . . ?
C79 C19 N1 121.1(7) . . ?
C79 C19 C77 116.7(7) . . ?
C77 C19 N1 121.8(6) . . ?
O210 C209 C166 115.0(8) . . ?
O194 C209 O210 120.8(8) . . ?
O194 C209 C166 124.2(7) . . ?
H17A C172 H17B 108.0 . . ?
C217 C172 H17A 109.4 . . ?
C217 C172 H17B 109.4 . . ?
C167 C172 H17A 109.4 . . ?
C167 C172 H17B 109.4 . . ?
C167 C172 C217 111.0(8) . . ?
C180 C5 C188 122.3(8) . . ?
C180 C5 C203 117.3(8) . . ?
C203 C5 C188 120.3(8) . . ?
C61 C176 C185 127.9(10) . . ?
C61 C176 C131 115.5(9) . . ?
C185 C176 C131 116.5(9) . . ?
C190 C206 H206 119.0 . . ?
C190 C206 C183 122.0(8) . . ?
C183 C206 H206 119.0 . . ?
C222 C8 H8 119.6 . . ?
C222 C8 C223 120.8(8) . . ?
C223 C8 H8 119.6 . . ?
C81 C188 C5 124.0(8) . . ?
C81 C188 C133 116.2(7) . . ?
C133 C188 C5 119.8(7) . . ?
C19 C77 H77 119.0 . . ?
C166 C77 C19 122.1(7) . . ?
C166 C77 H77 119.0 . . ?
C200 C211 H211 118.3 . . ?
C225 C211 C200 123.4(8) . . ?
C225 C211 H211 118.3 . . ?
C63 C222 H222 118.7 . . ?
C8 C222 C63 122.6(8) . . ?
C8 C222 H222 118.7 . . ?
C181 O17 C195 110.3(13) . . ?
C129 C216 C223 119.3(8) . . ?
C156 C216 C223 121.6(7) . . ?
C156 C216 C129 119.1(7) . . ?
C16 C57 C193 119.1(8) . . ?
C215 C57 C16 120.9(7) . . ?
C215 C57 C193 119.9(8) . . ?
N1 C20 C3 108.0(6) . . ?
N1 C20 H20 107.9 . . ?
N1 C20 C199 114.9(7) . . ?
C3 C20 H20 107.9 . . ?
C199 C20 C3 110.0(6) . . ?
C199 C20 H20 107.9 . . ?
C193 O214 C177 108.8(11) . . ?
C184 C215 H215 118.1 . . ?
C57 C215 C184 123.8(7) . . ?
C57 C215 H215 118.1 . . ?
C188 C81 H81 119.0 . . ?
C134 C81 C188 122.0(9) . . ?
C134 C81 H81 119.0 . . ?
C145 C21 C142 123.2(8) . . ?
C175 C21 C142 121.2(9) . . ?
C175 C21 C145 115.5(8) . . ?
C157 C15 C173 120.9(8) . . ?
C157 C15 C134 116.6(7) . . ?
C134 C15 C173 122.4(7) . . ?
N208 C217 C172 111.7(7) . . ?
N208 C217 H217 108.4 . . ?
N208 C217 C205 109.6(6) . . ?
C172 C217 H217 108.4 . . ?
C205 C217 C172 110.3(6) . . ?
C205 C217 H217 108.4 . . ?
N208 C218 H21C 109.5 . . ?
N208 C218 H21D 109.5 . . ?
C174 C218 N208 110.8(8) . . ?
C174 C218 H21C 109.5 . . ?
C174 C218 H21D 109.5 . . ?
H21C C218 H21D 108.1 . . ?
O65 C85 C221 110.1(9) . . ?
O65 C85 H85A 109.6 . . ?
O65 C85 H85B 109.6 . . ?
C221 C85 H85A 109.6 . . ?
C221 C85 H85B 109.6 . . ?
H85A C85 H85B 108.1 . . ?
C61 C220 H220 120.2 . . ?
C61 C220 C89 119.5(8) . . ?
C89 C220 H220 120.2 . . ?
C190 C87 H87 118.7 . . ?
C168 C87 C190 122.7(9) . . ?
C168 C87 H87 118.7 . . ?
C8 C223 C216 121.2(7) . . ?
C146 C223 C8 117.5(7) . . ?
C146 C223 C216 121.3(8) . . ?
C200 C11 C201 115.9(9) . . ?
C200 C11 C173 121.9(9) . . ?
C201 C11 C173 122.2(7) . . ?
C220 C89 C225 120.0(8) . . ?
C189 C89 C220 116.7(9) . . ?
C189 C89 C225 123.1(9) . . ?
C211 C225 C89 123.0(7) . . ?
C211 C225 C153 118.6(9) . . ?
C153 C225 C89 118.4(9) . . ?
C20 C199 H19C 109.1 . . ?
C20 C199 H19D 109.1 . . ?
C20 C199 C151 112.5(7) . . ?
H19C C199 H19D 107.8 . . ?
C151 C199 H19C 109.1 . . ?
C151 C199 H19D 109.1 . . ?
N18 C205 C217 110.4(6) . . ?
N18 C205 H205 108.1 . . ?
N18 C205 C169 112.0(7) . . ?
C217 C205 H205 108.1 . . ?
C169 C205 C217 110.0(6) . . ?
C169 C205 H205 108.1 . . ?
C11 C201 H201 118.8 . . ?
C153 C201 C11 122.3(8) . . ?
C153 C201 H201 118.8 . . ?
C192 C203 H203 119.3 . . ?
C5 C203 C192 121.5(8) . . ?
C5 C203 H203 119.3 . . ?
N73 C142 H14A 110.1 . . ?
N73 C142 H14B 110.1 . . ?
C21 C142 N73 108.1(7) . . ?
C21 C142 H14A 110.1 . . ?
C21 C142 H14B 110.1 . . ?
H14A C142 H14B 108.4 . . ?
C183 C197 C162 123.3(8) . . ?
C183 C197 C168 118.6(9) . . ?
C168 C197 C162 118.1(8) . . ?
C186 C126 C16 121.6(8) . . ?
C186 C126 H126 119.2 . . ?
C16 C126 H126 119.2 . . ?
C143 C127 C190 121.3(8) . . ?
C187 C127 C190 123.9(8) . . ?
C187 C127 C143 114.7(8) . . ?
C206 C183 H183 119.3 . . ?
C197 C183 C206 121.4(8) . . ?
C197 C183 H183 119.3 . . ?
C79 C159 H159 117.9 . . ?
C79 C159 C148 124.2(7) . . ?
C148 C159 H159 117.9 . . ?
C172 C167 H16A 109.3 . . ?
C172 C167 H16B 109.3 . . ?
C172 C167 C141 111.5(7) . . ?
H16A C167 H16B 108.0 . . ?
C141 C167 H16A 109.3 . . ?
C141 C167 H16B 109.3 . . ?
C128 C149 C162 122.7(9) . . ?
C158 C149 C128 118.0(8) . . ?
C158 C149 C162 119.3(8) . . ?
C154 O132 C165 107.1(13) . . ?
C188 C133 H133 119.1 . . ?
C188 C133 C157 121.8(7) . . ?
C157 C133 H133 119.1 . . ?
C21 C145 H145 118.2 . . ?
C143 C145 C21 123.5(8) . . ?
C143 C145 H145 118.2 . . ?
C149 C128 H128 119.9 . . ?
C149 C128 C156 120.2(9) . . ?
C156 C128 H128 119.9 . . ?
O214 C193 C57 110.4(8) . . ?
O191 C193 C57 129.4(11) . . ?
O191 C193 O214 119.6(11) . . ?
C167 C141 H14C 109.3 . . ?
C167 C141 H14D 109.3 . . ?
H14C C141 H14D 108.0 . . ?
C169 C141 C167 111.5(8) . . ?
C169 C141 H14C 109.3 . . ?
C169 C141 H14D 109.3 . . ?
C149 C162 C197 113.1(9) . . ?
C173 C162 C197 123.3(8) . . ?
C173 C162 C149 123.5(9) . . ?
C216 C129 H129 120.8 . . ?
C216 C129 C158 118.5(8) . . ?
C158 C129 H129 120.8 . . ?
H13A C135 H13B 108.3 . . ?
C151 C135 H13A 109.8 . . ?
C151 C135 H13B 109.8 . . ?
C151 C135 C147 109.2(7) . . ?
C147 C135 H13A 109.8 . . ?
C147 C135 H13B 109.8 . . ?
C205 C169 C141 112.0(8) . . ?
C205 C169 H16C 109.2 . . ?
C205 C169 H16D 109.2 . . ?
C141 C169 H16C 109.2 . . ?
C141 C169 H16D 109.2 . . ?
H16C C169 H16D 107.9 . . ?
C216 C156 C128 121.1(8) . . ?
C216 C156 H156 119.4 . . ?
C128 C156 H156 119.4 . . ?
C199 C151 C135 111.1(7) . . ?
C199 C151 H15A 109.4 . . ?
C199 C151 H15B 109.4 . . ?
C135 C151 H15A 109.4 . . ?
C135 C151 H15B 109.4 . . ?
H15A C151 H15B 108.0 . . ?
C15 C173 C11 112.2(9) . . ?
C162 C173 C15 124.1(9) . . ?
C162 C173 C11 123.6(8) . . ?
C127 C143 H143 119.8 . . ?
C145 C143 C127 120.4(8) . . ?
C145 C143 H143 119.8 . . ?
C15 C157 C133 120.7(8) . . ?
C15 C157 H157 119.6 . . ?
C133 C157 H157 119.6 . . ?
C21 C175 H175 118.5 . . ?
C187 C175 C21 123.0(10) . . ?
C187 C175 H175 118.5 . . ?
N213 C148 C159 123.9(7) . . ?
N213 C148 C166 123.0(7) . . ?
C159 C148 C166 113.0(7) . . ?
C63 C170 H170 119.0 . . ?
C63 C170 C146 121.9(8) . . ?
C146 C170 H170 119.0 . . ?
C87 C168 C197 118.4(8) . . ?
C87 C168 H168 120.8 . . ?
C197 C168 H168 120.8 . . ?
N196 C185 H18A 107.7 . . ?
N196 C185 H18B 107.7 . . ?
C176 C185 N196 118.6(9) . . ?
C176 C185 H18A 107.7 . . ?
C176 C185 H18B 107.7 . . ?
H18A C185 H18B 107.1 . . ?
N219 C144 C63 110.9(6) . . ?
N219 C144 H14E 109.5 . . ?
N219 C144 H14F 109.5 . . ?
C63 C144 H14E 109.5 . . ?
C63 C144 H14F 109.5 . . ?
H14E C144 H14F 108.0 . . ?
N73 C160 H160 108.3 . . ?
N73 C160 C171 107.2(7) . . ?
C171 C160 H160 108.3 . . ?
C164 C160 N73 112.8(7) . . ?
C164 C160 H160 108.3 . . ?
C164 C160 C171 111.8(8) . . ?
C127 C187 H187 118.8 . . ?
C175 C187 C127 122.3(9) . . ?
C175 C187 H187 118.8 . . ?
C149 C158 C129 122.9(8) . . ?
C149 C158 H158 118.6 . . ?
C129 C158 H158 118.6 . . ?
C81 C134 C15 122.5(8) . . ?
C81 C134 H134 118.7 . . ?
C15 C134 H134 118.7 . . ?
C77 C166 C209 117.9(7) . . ?
C77 C166 C148 123.1(7) . . ?
C148 C166 C209 118.9(7) . . ?
N198 C171 C160 110.7(8) . . ?
N198 C171 H171 107.4 . . ?
N198 C171 C136 115.0(8) . . ?
C160 C171 H171 107.4 . . ?
C136 C171 C160 108.7(8) . . ?
C136 C171 H171 107.4 . . ?
C223 C146 C170 121.5(8) . . ?
C223 C146 H146 119.3 . . ?
C170 C146 H146 119.3 . . ?
O22 C163 H16E 109.5 . . ?
O22 C163 H16F 109.5 . . ?
O22 C163 H16G 109.4 . . ?
H16E C163 H16F 109.4 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?
C225 C153 H153 120.8 . . ?
C201 C153 C225 118.5(9) . . ?
C201 C153 H153 120.8 . . ?
O59 C130 H13I 109.0 . . ?
O59 C130 H13J 109.0 . . ?
H13I C130 H13J 107.8 . . ?
C139 C130 O59 112.9(9) . . ?
C139 C130 H13I 109.0 . . ?
C139 C130 H13J 109.0 . . ?
C176 C131 H131 121.6 . . ?
C189 C131 C176 116.7(9) . . ?
C189 C131 H131 121.6 . . ?
C182 C140 H14G 108.2 . . ?
C182 C140 H14H 108.2 . . ?
H14G C140 H14H 107.4 . . ?
C150 C140 C182 116.3(8) . . ?
C150 C140 H14G 108.2 . . ?
C150 C140 H14H 108.2 . . ?
H15C C152 H15D 107.8 . . ?
C137 C152 H15C 109.0 . . ?
C137 C152 H15D 109.0 . . ?
C150 C152 H15C 109.0 . . ?
C150 C152 H15D 109.0 . . ?
C150 C152 C137 112.9(9) . . ?
C75 C137 C152 109.0(9) . . ?
C75 C137 H13C 109.9 . . ?
C75 C137 H13D 109.9 . . ?
C152 C137 H13C 109.9 . . ?
C152 C137 H13D 109.9 . . ?
H13C C137 H13D 108.3 . . ?
C160 C164 H16H 109.6 . . ?
C160 C164 H16I 109.6 . . ?
C160 C164 C138 110.3(8) . . ?
H16H C164 H16I 108.1 . . ?
C138 C164 H16H 109.6 . . ?
C138 C164 H16I 109.6 . . ?
C171 C136 H13E 108.8 . . ?
C171 C136 H13F 108.8 . . ?
H13E C136 H13F 107.7 . . ?
C161 C136 C171 113.7(9) . . ?
C161 C136 H13E 108.8 . . ?
C161 C136 H13F 108.8 . . ?
C89 C189 C131 126.2(10) . . ?
C89 C189 H189 116.9 . . ?
C131 C189 H189 116.9 . . ?
C3 C147 C135 107.8(7) . . ?
C3 C147 H14I 110.1 . . ?
C3 C147 H14J 110.1 . . ?
C135 C147 H14I 110.1 . . ?
C135 C147 H14J 110.1 . . ?
H14I C147 H14J 108.5 . . ?
C140 C150 C152 110.6(9) . . ?
C140 C150 H15E 109.5 . . ?
C140 C150 H15F 109.5 . . ?
C152 C150 H15E 109.5 . . ?
C152 C150 H15F 109.5 . . ?
H15E C150 H15F 108.1 . . ?
O214 C177 H17C 109.5 . . ?
O214 C177 H17D 109.5 . . ?
O214 C177 H17E 109.5 . . ?
H17C C177 H17D 109.5 . . ?
H17C C177 H17E 109.5 . . ?
H17D C177 H17E 109.5 . . ?
O132 C154 H15J 110.4 . . ?
O132 C154 H15K 110.4 . . ?
O132 C154 C181 106.6(12) . . ?
H15J C154 H15K 108.6 . . ?
C181 C154 H15J 110.4 . . ?
C181 C154 H15K 110.4 . . ?
O210 C155 H15G 109.5 . . ?
O210 C155 H15H 109.5 . . ?
O210 C155 H15I 109.5 . . ?
H15G C155 H15H 109.5 . . ?
H15G C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
C164 C138 H13G 109.3 . . ?
C164 C138 H13H 109.3 . . ?
H13G C138 H13H 108.0 . . ?
C161 C138 C164 111.6(8) . . ?
C161 C138 H13G 109.3 . . ?
C161 C138 H13H 109.3 . . ?
O65 C139 H13K 109.6 . . ?
O65 C139 H13L 109.6 . . ?
C130 C139 O65 110.4(10) . . ?
C130 C139 H13K 109.6 . . ?
C130 C139 H13L 109.6 . . ?
H13K C139 H13L 108.1 . . ?
O67 C179 H17F 109.5 . . ?
O67 C179 H17G 109.5 . . ?
O67 C179 H17H 109.5 . . ?
H17F C179 H17G 109.5 . . ?
H17F C179 H17H 109.5 . . ?
H17G C179 H17H 109.5 . . ?
O17 C195 H19E 109.9 . . ?
O17 C195 H19F 109.9 . . ?
O17 C195 C165 109.1(12) . . ?
H19E C195 H19F 108.3 . . ?
C165 C195 H19E 109.9 . . ?
C165 C195 H19F 109.9 . . ?
C136 C161 C138 110.3(9) . . ?
C136 C161 H16J 109.6 . . ?
C136 C161 H16K 109.6 . . ?
C138 C161 H16J 109.6 . . ?
C138 C161 H16K 109.6 . . ?
H16J C161 H16K 108.1 . . ?
O132 C165 H16L 108.9 . . ?
O132 C165 H16M 108.9 . . ?
C195 C165 O132 113.4(15) . . ?
C195 C165 H16L 108.9 . . ?
C195 C165 H16M 108.9 . . ?
H16L C165 H16M 107.7 . . ?
O17 C181 C154 112.9(15) . . ?
O17 C181 H18C 109.0 . . ?
O17 C181 H18D 109.0 . . ?
C154 C181 H18C 109.0 . . ?
C154 C181 H18D 109.0 . . ?
H18C C181 H18D 107.8 . . ?

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
O210 C209 C166 C77 -31.0(10) . . . . ?
O210 C209 C166 C148 153.0(7) . . . . ?
O22 C83 C186 C184 -171.3(7) . . . . ?
O22 C83 C186 C126 9.8(10) . . . . ?
O9 C83 C186 C184 8.5(12) . . . . ?
O9 C83 C186 C126 -170.3(8) . . . . ?
O59 C221 C85 O65 55.4(14) . . . . ?
O59 C130 C139 O65 -60.6(12) . . . . ?
O194 C209 C166 C77 148.8(8) . . . . ?
O194 C209 C166 C148 -27.2(12) . . . . ?
C83 C186 C184 N18 -3.0(11) . . . . ?
C83 C186 C184 C215 179.2(6) . . . . ?
C83 C186 C126 C16 179.6(7) . . . . ?
N208 C217 C205 N18 -55.4(8) . . . . ?
N208 C217 C205 C169 -179.5(7) . . . . ?
N1 C19 C77 C166 -174.2(7) . . . . ?
N1 C20 C199 C151 -175.9(7) . . . . ?
N219 C3 C20 N1 -52.0(8) . . . . ?
N219 C3 C20 C199 -178.1(7) . . . . ?
N219 C3 C147 C135 178.0(6) . . . . ?
N73 C160 C171 N198 -51.1(10) . . . . ?
N73 C160 C171 C136 -178.4(8) . . . . ?
N73 C160 C164 C138 -178.9(8) . . . . ?
N18 C184 C215 C57 -179.2(7) . . . . ?
N18 C205 C169 C141 -179.7(7) . . . . ?
C180 C5 C188 C81 145.2(10) . . . . ?
C180 C5 C188 C133 -35.5(13) . . . . ?
C180 C5 C203 C192 2.4(15) . . . . ?
N196 C75 C182 N213 -53.0(11) . . . . ?
N196 C75 C182 C140 -179.7(8) . . . . ?
N196 C75 C137 C152 -177.6(9) . . . . ?
C174 C192 C203 C5 -0.5(15) . . . . ?
C186 C184 C215 C57 -1.5(11) . . . . ?
N213 C182 C140 C150 179.7(10) . . . . ?
N213 C148 C166 C209 0.0(11) . . . . ?
N213 C148 C166 C77 -175.7(7) . . . . ?
C190 C206 C183 C197 -1.7(13) . . . . ?
C190 C87 C168 C197 -1.5(13) . . . . ?
C190 C127 C143 C145 -168.5(8) . . . . ?
C190 C127 C187 C175 168.7(9) . . . . ?
C16 N198 C171 C160 160.5(7) . . . . ?
C16 N198 C171 C136 -75.8(11) . . . . ?
C16 C57 C215 C184 6.3(12) . . . . ?
C16 C57 C193 O214 178.8(9) . . . . ?
C16 C57 C193 O191 -10.5(17) . . . . ?
C75 N196 C185 C176 172.6(9) . . . . ?
C75 C182 C140 C150 -52.4(13) . . . . ?
N198 C16 C57 C215 171.5(7) . . . . ?
N198 C16 C57 C193 -8.1(12) . . . . ?
N198 C16 C126 C186 -174.9(7) . . . . ?
N198 C171 C136 C161 179.3(8) . . . . ?
C200 C211 C225 C89 -174.3(9) . . . . ?
C200 C211 C225 C153 8.4(15) . . . . ?
C200 C11 C201 C153 6.0(15) . . . . ?
C200 C11 C173 C15 123.7(9) . . . . ?
C200 C11 C173 C162 -60.4(12) . . . . ?
C182 N213 C148 C159 -6.8(13) . . . . ?
C182 N213 C148 C166 175.5(8) . . . . ?
C182 C75 C137 C152 -56.3(13) . . . . ?
C182 C140 C150 C152 52.6(16) . . . . ?
C10 C180 C5 C188 177.1(9) . . . . ?
C10 C180 C5 C203 -2.5(14) . . . . ?
C10 C174 C192 C203 -1.5(14) . . . . ?
C10 C174 C218 N208 91.5(11) . . . . ?
C79 C19 C77 C166 -1.0(11) . . . . ?
C79 C159 C148 N213 179.2(8) . . . . ?
C79 C159 C148 C166 -2.8(11) . . . . ?
C221 O59 C130 C139 56.4(12) . . . . ?
C61 C176 C185 N196 90.1(14) . . . . ?
C61 C176 C131 C189 -1.1(16) . . . . ?
C61 C220 C89 C225 177.9(9) . . . . ?
C61 C220 C89 C189 2.5(15) . . . . ?
C184 N18 C205 C217 135.4(8) . . . . ?
C184 N18 C205 C169 -101.7(9) . . . . ?
C184 C186 C126 C16 0.8(11) . . . . ?
C192 C174 C10 C180 1.5(13) . . . . ?
C192 C174 C218 N208 -87.5(10) . . . . ?
C71 C79 C19 N1 5.7(12) . . . . ?
C71 C79 C19 C77 -167.6(8) . . . . ?
C71 C79 C159 C148 169.9(8) . . . . ?
C63 C170 C146 C223 -4.6(13) . . . . ?
C3 N219 C144 C63 -160.9(7) . . . . ?
C3 C20 C199 C151 -53.8(10) . . . . ?
C19 N1 C20 C3 161.3(6) . . . . ?
C19 N1 C20 C199 -75.5(9) . . . . ?
C19 C79 C71 O67 50.1(11) . . . . ?
C19 C79 C71 O69 -135.1(10) . . . . ?
C19 C79 C159 C148 -2.4(13) . . . . ?
C19 C77 C166 C209 179.6(7) . . . . ?
C19 C77 C166 C148 -4.6(12) . . . . ?
C172 C217 C205 N18 -178.8(7) . . . . ?
C172 C217 C205 C169 57.1(9) . . . . ?
C172 C167 C141 C169 -54.1(12) . . . . ?
C5 C180 C10 C174 0.5(14) . . . . ?
C5 C188 C81 C134 -178.6(10) . . . . ?
C5 C188 C133 C157 -179.7(9) . . . . ?
C176 C61 C220 C89 -2.7(15) . . . . ?
C176 C131 C189 C89 1(2) . . . . ?
C206 C190 C87 C168 1.3(13) . . . . ?
C206 C190 C127 C143 150.0(8) . . . . ?
C206 C190 C127 C187 -26.0(12) . . . . ?
C8 C223 C146 C170 3.3(13) . . . . ?
C188 C5 C203 C192 -177.2(9) . . . . ?
C188 C81 C134 C15 -3.6(17) . . . . ?
C188 C133 C157 C15 0.1(15) . . . . ?
C211 C200 C11 C201 -3.6(13) . . . . ?
C211 C200 C11 C173 178.0(8) . . . . ?
C211 C225 C153 C201 -5.7(15) . . . . ?
C222 C63 C170 C146 3.0(12) . . . . ?
C222 C63 C144 N219 87.1(9) . . . . ?
C222 C8 C223 C216 176.1(8) . . . . ?
C222 C8 C223 C146 -0.8(13) . . . . ?
O17 C195 C165 O132 58(2) . . . . ?
C216 C223 C146 C170 -173.6(8) . . . . ?
C216 C129 C158 C149 1.8(13) . . . . ?
C57 C16 N198 C171 166.8(8) . . . . ?
C57 C16 C126 C186 3.7(11) . . . . ?
C20 N1 C19 C79 160.3(7) . . . . ?
C20 N1 C19 C77 -26.7(11) . . . . ?
C20 C3 C147 C135 -63.7(9) . . . . ?
C20 C199 C151 C135 52.6(10) . . . . ?
C215 C57 C193 O214 -0.8(12) . . . . ?
C215 C57 C193 O191 169.9(12) . . . . ?
C81 C188 C133 C157 -0.3(14) . . . . ?
C21 C145 C143 C127 -4.0(13) . . . . ?
C21 C175 C187 C127 3.3(16) . . . . ?
C217 N208 C218 C174 -172.3(7) . . . . ?
C217 C172 C167 C141 55.3(12) . . . . ?
C217 C205 C169 C141 -56.6(9) . . . . ?
C218 N208 C217 C172 -51.3(10) . . . . ?
C218 N208 C217 C205 -173.8(7) . . . . ?
C218 C174 C10 C180 -177.6(9) . . . . ?
C218 C174 C192 C203 177.6(9) . . . . ?
C85 O65 C139 C130 60.0(12) . . . . ?
C220 C61 C176 C185 -174.9(10) . . . . ?
C220 C61 C176 C131 1.9(15) . . . . ?
C220 C89 C225 C211 -17.7(14) . . . . ?
C220 C89 C225 C153 159.7(9) . . . . ?
C220 C89 C189 C131 -2.0(19) . . . . ?
C87 C190 C206 C183 0.3(12) . . . . ?
C87 C190 C127 C143 -21.7(12) . . . . ?
C87 C190 C127 C187 162.2(8) . . . . ?
C223 C8 C222 C63 -0.6(14) . . . . ?
C223 C216 C129 C158 175.1(7) . . . . ?
C223 C216 C156 C128 -174.6(8) . . . . ?
C11 C200 C211 C225 -3.6(15) . . . . ?
C11 C201 C153 C225 -1.4(17) . . . . ?
C89 C225 C153 C201 176.8(9) . . . . ?
C225 C89 C189 C131 -177.2(12) . . . . ?
C205 N18 C184 C186 146.8(7) . . . . ?
C205 N18 C184 C215 -35.6(11) . . . . ?
C201 C11 C173 C15 -54.5(11) . . . . ?
C201 C11 C173 C162 121.3(10) . . . . ?
C203 C5 C188 C81 -35.2(14) . . . . ?
C203 C5 C188 C133 144.0(10) . . . . ?
C142 N73 C160 C171 -176.3(8) . . . . ?
C142 N73 C160 C164 -52.8(10) . . . . ?
C142 C21 C145 C143 175.7(8) . . . . ?
C142 C21 C175 C187 -175.3(9) . . . . ?
C197 C162 C173 C15 -13.1(13) . . . . ?
C197 C162 C173 C11 171.5(8) . . . . ?
C126 C186 C184 N18 175.7(7) . . . . ?
C126 C186 C184 C215 -2.0(10) . . . . ?
C126 C16 N198 C171 -14.7(12) . . . . ?
C126 C16 C57 C215 -7.1(11) . . . . ?
C126 C16 C57 C193 173.3(7) . . . . ?
C127 C190 C206 C183 -171.8(8) . . . . ?
C127 C190 C87 C168 173.3(8) . . . . ?
C183 C197 C162 C149 125.6(9) . . . . ?
C183 C197 C162 C173 -49.4(13) . . . . ?
C183 C197 C168 C87 0.1(13) . . . . ?
C159 C79 C71 O67 -122.1(9) . . . . ?
C159 C79 C71 O69 52.7(13) . . . . ?
C159 C79 C19 N1 177.7(7) . . . . ?
C159 C79 C19 C77 4.4(12) . . . . ?
C159 C148 C166 C209 -177.9(7) . . . . ?
C159 C148 C166 C77 6.3(11) . . . . ?
C167 C172 C217 N208 -179.6(7) . . . . ?
C167 C172 C217 C205 -57.4(10) . . . . ?
C167 C141 C169 C205 54.7(11) . . . . ?
C149 C128 C156 C216 -2.7(13) . . . . ?
C149 C162 C173 C15 172.4(8) . . . . ?
C149 C162 C173 C11 -3.0(13) . . . . ?
O132 C154 C181 O17 -61(2) . . . . ?
C133 C188 C81 C134 2.1(15) . . . . ?
C145 C21 C142 N73 -84.0(10) . . . . ?
C145 C21 C175 C187 1.2(14) . . . . ?
C128 C149 C162 C197 137.6(9) . . . . ?
C128 C149 C162 C173 -47.4(12) . . . . ?
C128 C149 C158 C129 0.7(13) . . . . ?
C193 C57 C215 C184 -174.1(7) . . . . ?
C162 C197 C183 C206 -179.9(8) . . . . ?
C162 C197 C168 C87 -178.6(8) . . . . ?
C162 C149 C128 C156 178.0(8) . . . . ?
C162 C149 C158 C129 -177.6(8) . . . . ?
C129 C216 C223 C8 151.4(8) . . . . ?
C129 C216 C223 C146 -31.8(11) . . . . ?
C129 C216 C156 C128 5.2(12) . . . . ?
C156 C216 C223 C8 -28.8(11) . . . . ?
C156 C216 C223 C146 148.0(8) . . . . ?
C156 C216 C129 C158 -4.7(11) . . . . ?
C151 C135 C147 C3 60.7(10) . . . . ?
C173 C15 C157 C133 -177.5(9) . . . . ?
C173 C15 C134 C81 179.2(10) . . . . ?
C173 C11 C201 C153 -175.7(10) . . . . ?
C143 C127 C187 C175 -7.6(13) . . . . ?
C157 C15 C173 C11 124.1(10) . . . . ?
C157 C15 C173 C162 -51.7(13) . . . . ?
C157 C15 C134 C81 3.2(16) . . . . ?
C175 C21 C142 N73 92.3(10) . . . . ?
C175 C21 C145 C143 -0.8(12) . . . . ?
C148 N213 C182 C75 123.7(10) . . . . ?
C148 N213 C182 C140 -112.0(10) . . . . ?
C170 C63 C222 C8 -0.5(13) . . . . ?
C170 C63 C144 N219 -87.7(9) . . . . ?
C168 C197 C183 C206 1.4(13) . . . . ?
C168 C197 C162 C149 -55.7(10) . . . . ?
C168 C197 C162 C173 129.2(9) . . . . ?
C185 N196 C75 C182 -178.4(8) . . . . ?
C185 N196 C75 C137 -52.6(12) . . . . ?
C185 C176 C131 C189 176.1(11) . . . . ?
C144 N219 C3 C20 167.4(7) . . . . ?
C144 N219 C3 C147 -71.6(9) . . . . ?
C144 C63 C222 C8 -175.7(8) . . . . ?
C144 C63 C170 C146 178.1(8) . . . . ?
C160 N73 C142 C21 -175.4(8) . . . . ?
C160 C171 C136 C161 -55.9(12) . . . . ?
C160 C164 C138 C161 55.6(12) . . . . ?
C187 C127 C143 C145 7.9(11) . . . . ?
C158 C149 C128 C156 -0.3(13) . . . . ?
C158 C149 C162 C197 -44.1(10) . . . . ?
C158 C149 C162 C173 130.9(10) . . . . ?
C134 C15 C173 C11 -51.7(12) . . . . ?
C134 C15 C173 C162 132.4(10) . . . . ?
C134 C15 C157 C133 -1.4(14) . . . . ?
C171 C160 C164 C138 -58.0(11) . . . . ?
C171 C136 C161 C138 54.7(12) . . . . ?
C163 O22 C83 O9 2.7(11) . . . . ?
C163 O22 C83 C186 -177.4(7) . . . . ?
C130 O59 C221 C85 -52.9(12) . . . . ?
C131 C176 C185 N196 -86.7(12) . . . . ?
C137 C75 C182 N213 -178.6(9) . . . . ?
C137 C75 C182 C140 54.7(12) . . . . ?
C137 C152 C150 C140 -51.9(16) . . . . ?
C164 C160 C171 N198 -175.2(8) . . . . ?
C164 C160 C171 C136 57.5(11) . . . . ?
C164 C138 C161 C136 -53.1(13) . . . . ?
C189 C89 C225 C211 157.4(11) . . . . ?
C189 C89 C225 C153 -25.2(15) . . . . ?
C147 C3 C20 N1 -173.6(6) . . . . ?
C147 C3 C20 C199 60.3(9) . . . . ?
C147 C135 C151 C199 -55.3(11) . . . . ?
C150 C152 C137 C75 54.5(15) . . . . ?
C177 O214 C193 C57 169.9(11) . . . . ?
C177 O214 C193 O191 -1.9(17) . . . . ?
C154 O132 C165 C195 -61.3(18) . . . . ?
C155 O210 C209 O194 -1.5(12) . . . . ?
C155 O210 C209 C166 178.4(7) . . . . ?
C139 O65 C85 C221 -56.4(13) . . . . ?
C179 O67 C71 O69 -2.4(15) . . . . ?
C179 O67 C71 C79 172.6(9) . . . . ?
C195 O17 C181 C154 59.2(18) . . . . ?
C165 O132 C154 C181 58.6(19) . . . . ?
C181 O17 C195 C165 -55.3(19) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 -0.025 -0.033 17281 4605 ' '

_platon_squeeze_void_probe_radius 1.20
_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.89(3)
2 0.11(3)

####################################################################### 
# 
# 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_6280-h-h4-100k_autored
_database_code_depnum_ccdc_archive 'CCDC 2351711'
loop_
_audit_author_name
_audit_author_address
'Ming Hu'
;Huazhong university of science and technology 
China
;
_audit_update_record             
;
2024-08-15 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2023-10-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C8 H6 Cl O3), C49 H54 N4 O4'
_chemical_formula_sum            'C65 H66 Cl2 N4 O10'
_chemical_formula_weight         1134.11
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   29.7705(3)
_cell_length_b                   26.2949(3)
_cell_length_c                   8.86230(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6937.52(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18563
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.3620
_cell_measurement_theta_min      2.1850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (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    1.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            38438
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.745
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_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 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -131.00 -98.00   0.50    0.05    --  -52.00 -94.00-180.00   66
  2  ω   -125.00 -98.00   0.50    0.05    --  -52.00 -94.00-150.00   54
  3  ω   -107.00 -50.00   0.50    0.05    --  -39.45-179.00  30.00  114
  4  ω   -120.00 -95.00   0.50    0.05    --  -52.00 -94.00  30.00   50
  5  ω   -129.00 -88.00   0.50    0.05    --  -52.00 -94.00   0.00   82
  6  ω     36.00  61.00   0.50    0.21    --  111.82-111.00   0.00   50
  7  ω     74.00 106.00   0.50    0.21    --  111.82-111.00   0.00   64
  8  ω     36.00  82.00   0.50    0.21    --  111.82 -94.00 150.00   92
  9  ω     32.00 101.00   0.50    0.21    --  111.82 -94.00 -90.00  138
 10  ω     66.00 105.00   0.50    0.21    --  111.82 -94.00-180.00   78
 11  ω    -36.00  56.00   0.50    0.05    --   39.45 -52.00-121.00  184
 12  ω     39.00  90.00   0.50    0.21    --  111.82 -77.00 -30.00  102
 13  ω     40.00  88.00   0.50    0.21    --  111.82 -75.00  33.00   96
 14  ω     90.00 117.00   0.50    0.21    --  111.82 102.00-109.00   54
 15  ω    129.00 175.00   0.50    0.21    --  111.82 102.00-109.00   92
 16  ω    124.00 170.00   0.50    0.21    --  111.82  45.00 -60.00   92
 17  ω     77.00 123.00   0.50    0.21    --  111.82  77.00  90.00   92
 18  ω    134.00 166.00   0.50    0.21    --  111.82  77.00  90.00   64
 19  ω    101.00 175.00   0.50    0.21    --  111.82  61.00 120.00  148
 20  ω     79.00 134.00   0.50    0.21    --  111.82  75.00 160.00  110
 21  ω     49.00 114.00   0.50    0.05    --   39.45  75.00 160.00  130
 22  ω     86.00 174.00   0.50    0.21    --  111.82  52.00  23.00  176
 23  ω     93.00 118.00   0.50    0.21    --  111.82  45.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0468732000
_diffrn_orient_matrix_UB_12      -0.0241609000
_diffrn_orient_matrix_UB_13      -0.0173770000
_diffrn_orient_matrix_UB_21      -0.0159720000
_diffrn_orient_matrix_UB_22      0.0280143000
_diffrn_orient_matrix_UB_23      0.1429013000
_diffrn_orient_matrix_UB_31      -0.0150393000
_diffrn_orient_matrix_UB_32      0.0454364000
_diffrn_orient_matrix_UB_33      -0.0973925000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                12242
_reflns_number_total             13986
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 4724 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.054(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         13986
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+1.0406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1509
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(Cl2)=Sof(C17)=Sof(H17)=Sof(C33)=Sof(C35)=Sof(H35)=Sof(C65)=Sof(C67)=
 Sof(H67)=Sof(H68A)=Sof(C69)=Sof(H69)=1-FVAR(1)
 Sof(Cl3)=Sof(C1)=Sof(H1A)=Sof(C2)=Sof(H2)=Sof(C29)=Sof(H29)=Sof(C31)=Sof(C61)=
 Sof(C63)=Sof(H63)=Sof(H68)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C44(H44), C68(H68), C68(H68A), C10(H10), C12(H12), C40(H40), C54(H54)
3.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N4(H4A,H4B), C13(H13A,H13B), C18(H18A,H18B), C19(H19A,H19B),
 C22(H22A,H22B), C26(H26A,H26B), C41(H41A,H41B), C42(H42A,H42B), C48(H48A,H48B),
  C56(H56A,H56B), C58(H58A,H58B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C15(H15), C47(H47), C59(H59), C1(H1A), C2(H2), C17(H17), C29(H29),
 C35(H35), C63(H63), C67(H67), C69(H69), N1(H1), N3(H3), C5(H5), C9(H9),
 C11(H11), C21(H21), C23(H23), C27(H27), C28(H28), C30(H30), C32(H32), C37(H37),
  C38(H38), C39(H39), C43(H43), C45(H45), C46(H46), C49(H49), C50(H50), C57(H57)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C66(H66A,H66B,H66C)
3.e Idealised tetrahedral OH refined as rotating group:
 O2(H2C), O6(H6)
;
_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
Cl1 Cl 0.08336(4) 0.23820(7) -0.12019(14) 0.0880(4) Uani 1 1 d . . . . .
O2 O 0.20564(12) 0.28637(16) -0.2383(3) 0.0752(9) Uani 1 1 d . . . . .
H2C H 0.226444 0.307594 -0.226672 0.113 Uiso 1 1 calc R U . . .
O3 O 0.18652(11) 0.31480(12) 0.1469(3) 0.0653(8) Uani 1 1 d . . . . .
O9 O 0.24350(13) 0.32984(16) -0.0152(4) 0.0810(10) Uani 1 1 d . . . . .
C3 C 0.20381(18) 0.14937(19) 0.0324(4) 0.0680(12) Uani 1 1 d . . . . .
H3A H 0.229108 0.129871 0.062845 0.082 Uiso 1 1 calc R U . . .
C15 C 0.12529(18) 0.1557(2) -0.0123(5) 0.0744(13) Uani 1 1 d . . . . .
H15 H 0.096132 0.141060 -0.012743 0.089 Uiso 1 1 calc R U . . .
C44 C 0.18015(13) 0.28299(17) -0.1038(4) 0.0545(9) Uani 1 1 d . . . . .
H44 H 0.150374 0.299775 -0.119564 0.065 Uiso 1 1 calc R U . . .
C47 C 0.20928(15) 0.19902(18) -0.0138(4) 0.0594(10) Uani 1 1 d . . . . .
H47 H 0.238553 0.213406 -0.014310 0.071 Uiso 1 1 calc R U . . .
C53 C 0.13175(14) 0.20546(19) -0.0590(4) 0.0618(10) Uani 1 1 d . . . . .
C59 C 0.1616(2) 0.1282(2) 0.0344(5) 0.0752(13) Uani 1 1 d . . . . .
H59 H 0.157699 0.094198 0.068449 0.090 Uiso 1 1 calc R U . . .
C70 C 0.20610(14) 0.31136(19) 0.0231(4) 0.0606(10) Uani 1 1 d . . . . .
C71 C 0.17290(12) 0.22873(17) -0.0600(4) 0.0528(8) Uani 1 1 d . . . . .
Cl2 Cl 0.17168(10) 0.70135(13) 1.0353(4) 0.0576(8) Uani 0.494(5) 1 d . . P A 2
Cl3 Cl 0.03125(8) 0.64460(9) 1.1242(2) 0.0471(7) Uani 0.506(5) 1 d . . P A 1
O1 O 0.13776(8) 0.58969(9) 0.8116(2) 0.0433(5) Uani 1 1 d . . . . .
O6 O 0.15469(8) 0.59158(11) 1.2089(2) 0.0487(6) Uani 1 1 d . . . . .
H6 H 0.181693 0.586982 1.185019 0.073 Uiso 1 1 calc R U . . .
O10 O 0.19743(7) 0.57587(11) 0.9605(3) 0.0479(5) Uani 1 1 d . . . . .
C1 C 0.1560(6) 0.6910(5) 1.0468(13) 0.063(4) Uani 0.506(5) 1 d . . P A 1
H1A H 0.184788 0.676426 1.030741 0.075 Uiso 0.506(5) 1 calc R U P A 1
C2 C 0.1520(3) 0.7457(3) 1.0434(8) 0.0554(19) Uani 0.506(5) 1 d . . P A 1
H2 H 0.177517 0.766899 1.030811 0.066 Uiso 0.506(5) 1 calc R U P A 1
C14 C 0.15767(10) 0.58730(12) 0.9366(3) 0.0382(6) Uani 1 1 d . . . . .
C17 C 0.0413(4) 0.7258(4) 1.0847(11) 0.064(2) Uani 0.494(5) 1 d . . P A 2
H17 H 0.021658 0.754247 1.089816 0.076 Uiso 0.494(5) 1 calc R U P A 2
C29 C 0.0723(5) 0.7334(8) 1.0847(19) 0.051(3) Uani 0.506(5) 1 d . . P A 1
H29 H 0.043002 0.746941 1.098335 0.061 Uiso 0.506(5) 1 calc R U P A 1
C31 C 0.0791(3) 0.6819(3) 1.0899(7) 0.0473(17) Uani 0.506(5) 1 d . . P A 1
C33 C 0.1151(2) 0.6911(5) 1.0625(9) 0.0477(18) Uani 0.494(5) 1 d . . P A 2
C35 C 0.0525(4) 0.6371(4) 1.0950(8) 0.0457(18) Uani 0.494(5) 1 d . . P A 2
H35 H 0.039671 0.604293 1.106640 0.055 Uiso 0.494(5) 1 calc R U P A 2
C61 C 0.1213(3) 0.6597(4) 1.0715(7) 0.0395(15) Uani 0.506(5) 1 d . . P A 1
C63 C 0.1088(3) 0.7661(3) 1.0594(10) 0.0579(19) Uani 0.506(5) 1 d . . P A 1
H63 H 0.104199 0.801838 1.053146 0.069 Uiso 0.506(5) 1 calc R U P A 1
C65 C 0.0988(3) 0.6415(3) 1.0758(7) 0.0422(16) Uani 0.494(5) 1 d . . P A 2
C67 C 0.0877(5) 0.7338(9) 1.064(2) 0.055(3) Uani 0.494(5) 1 d . . P A 2
H67 H 0.099654 0.767040 1.050878 0.066 Uiso 0.494(5) 1 calc R U P A 2
C68 C 0.12857(10) 0.59882(15) 1.0760(3) 0.0438(7) Uani 1 1 d . . . . .
H68 H 0.099707 0.579381 1.077271 0.053 Uiso 0.506(5) 1 calc R U P A 1
H68A H 0.107438 0.569276 1.078699 0.053 Uiso 0.494(5) 1 calc R U P A 2
C69 C 0.0247(3) 0.6793(4) 1.0975(9) 0.0533(18) Uani 0.494(5) 1 d . . P A 2
H69 H -0.006809 0.674743 1.108475 0.064 Uiso 0.494(5) 1 calc R U P A 2
O4 O 0.05546(8) 0.43389(9) 0.1066(2) 0.0448(5) Uani 1 1 d . . . . .
O5 O 0.14826(9) 0.46113(10) 0.8499(3) 0.0539(6) Uani 1 1 d . . . . .
O7 O 0.13384(14) 0.37900(12) 0.8216(3) 0.0724(9) Uani 1 1 d . . . . .
O8 O 0.04827(8) 0.51696(9) 0.1552(2) 0.0451(5) Uani 1 1 d . . . . .
N1 N 0.07028(9) 0.55004(10) 0.4339(3) 0.0383(5) Uani 1 1 d . . . . .
H1 H 0.066466 0.559507 0.339512 0.046 Uiso 1 1 calc R U . . .
N2 N 0.19569(10) 0.28383(12) 0.4309(3) 0.0463(6) Uani 1 1 d . . . . .
H2A H 0.196945 0.297427 0.336585 0.056 Uiso 1 1 calc R U . . .
H2B H 0.200212 0.309605 0.497720 0.056 Uiso 1 1 calc R U . . .
N3 N 0.12579(10) 0.34759(12) 0.5308(3) 0.0471(6) Uani 1 1 d . . . . .
H3 H 0.142060 0.341012 0.611389 0.057 Uiso 1 1 calc R U . . .
N4 N 0.14021(8) 0.61567(10) 0.5200(3) 0.0361(5) Uani 1 1 d . . . . .
H4A H 0.145600 0.601117 0.611433 0.043 Uiso 1 1 calc R U . . .
H4B H 0.143093 0.590929 0.448892 0.043 Uiso 1 1 calc R U . . .
C4 C 0.08290(9) 0.49992(12) 0.4588(3) 0.0345(6) Uani 1 1 d . . . . .
C5 C 0.29552(14) 0.2919(2) 0.3092(5) 0.0634(11) Uani 1 1 d . . . . .
H5 H 0.279681 0.286306 0.217674 0.076 Uiso 1 1 calc R U . . .
C6 C 0.07867(9) 0.46242(12) 0.3467(3) 0.0354(6) Uani 1 1 d . . . . .
C7 C 0.16671(14) 0.44972(17) 0.9983(4) 0.0573(9) Uani 1 1 d . . . . .
H7A H 0.192521 0.426881 0.987481 0.086 Uiso 1 1 calc R U . . .
H7B H 0.143656 0.433254 1.060323 0.086 Uiso 1 1 calc R U . . .
H7C H 0.176358 0.481349 1.047008 0.086 Uiso 1 1 calc R U . . .
C8 C 0.05898(10) 0.47461(13) 0.1964(3) 0.0375(6) Uani 1 1 d . . . . .
C9 C 0.34275(14) 0.30674(18) 0.5738(5) 0.0615(10) Uani 1 1 d . . . . .
H9 H 0.359433 0.310384 0.664554 0.074 Uiso 1 1 calc R U . . .
C10 C 0.09257(10) 0.63434(12) 0.5180(3) 0.0358(6) Uani 1 1 d . . . . .
H10 H 0.085662 0.647074 0.414272 0.043 Uiso 1 1 calc R U . . .
C11 C 0.38871(12) 0.59699(19) 0.3800(4) 0.0574(10) Uani 1 1 d . . . . .
H11 H 0.379136 0.622112 0.309959 0.069 Uiso 1 1 calc R U . . .
C12 C 0.06279(10) 0.58831(11) 0.5497(3) 0.0365(6) Uani 1 1 d . . . . .
H12 H 0.071737 0.573598 0.649294 0.044 Uiso 1 1 calc R U . . .
C13 C 0.05910(14) 0.24159(17) 0.3298(5) 0.0613(10) Uani 1 1 d . . . . .
H13A H 0.027828 0.229404 0.341545 0.074 Uiso 1 1 calc R U . . .
H13B H 0.063367 0.252434 0.223807 0.074 Uiso 1 1 calc R U . . .
C16 C 0.13391(13) 0.42115(14) 0.7722(4) 0.0487(8) Uani 1 1 d . . . . .
C18 C 0.08535(11) 0.67801(13) 0.6298(4) 0.0426(7) Uani 1 1 d . . . . .
H18A H 0.095772 0.667595 0.731329 0.051 Uiso 1 1 calc R U . . .
H18B H 0.103142 0.707949 0.597954 0.051 Uiso 1 1 calc R U . . .
C19 C 0.06755(12) 0.28665(15) 0.4362(5) 0.0522(8) Uani 1 1 d . . . . .
H19A H 0.046756 0.314682 0.410101 0.063 Uiso 1 1 calc R U . . .
H19B H 0.061106 0.276078 0.541197 0.063 Uiso 1 1 calc R U . . .
C20 C 0.11570(11) 0.43466(13) 0.6214(4) 0.0409(6) Uani 1 1 d . . . . .
C21 C 0.43264(13) 0.5806(2) 0.3792(5) 0.0649(11) Uani 1 1 d . . . . .
H21 H 0.452824 0.595129 0.308172 0.078 Uiso 1 1 calc R U . . .
C22 C 0.14113(13) 0.21728(14) 0.3540(4) 0.0508(8) Uani 1 1 d . . . . .
H22A H 0.161636 0.189307 0.383034 0.061 Uiso 1 1 calc R U . . .
H22B H 0.147573 0.226533 0.247862 0.061 Uiso 1 1 calc R U . . .
C23 C 0.53024(14) 0.6089(2) 0.5438(5) 0.0704(12) Uani 1 1 d . . . . .
H23 H 0.505731 0.614549 0.610319 0.084 Uiso 1 1 calc R U . . .
C24 C 0.11082(10) 0.39649(13) 0.5091(4) 0.0414(7) Uani 1 1 d . . . . .
C25 C 0.44855(13) 0.5442(2) 0.4770(5) 0.0692(12) Uani 1 1 d . . . . .
C26 C 0.03564(13) 0.69210(14) 0.6364(4) 0.0478(7) Uani 1 1 d . . . . .
H26A H 0.030978 0.718733 0.713754 0.057 Uiso 1 1 calc R U . . .
H26B H 0.026123 0.706038 0.537647 0.057 Uiso 1 1 calc R U . . .
C27 C 0.41811(14) 0.5258(2) 0.5858(5) 0.0678(12) Uani 1 1 d . . . . .
H27 H 0.428178 0.502116 0.659378 0.081 Uiso 1 1 calc R U . . .
C28 C 0.10245(10) 0.48451(13) 0.5950(3) 0.0385(6) Uani 1 1 d . . . . .
H28 H 0.106814 0.509068 0.672265 0.046 Uiso 1 1 calc R U . . .
C30 C 0.09230(10) 0.41230(13) 0.3715(4) 0.0404(6) Uani 1 1 d . . . . .
H30 H 0.088929 0.388157 0.292528 0.049 Uiso 1 1 calc R U . . .
C32 C 0.29101(12) 0.61663(16) 0.3558(4) 0.0508(8) Uani 1 1 d . . . . .
H32 H 0.308352 0.619246 0.266140 0.061 Uiso 1 1 calc R U . . .
C34 C 0.27797(13) 0.27330(16) 0.4441(4) 0.0546(9) Uani 1 1 d . . . . .
C36 C 0.22158(11) 0.63181(14) 0.4869(4) 0.0443(7) Uani 1 1 d . . . . .
C37 C 0.30277(14) 0.28073(16) 0.5747(4) 0.0562(9) Uani 1 1 d . . . . .
H37 H 0.291792 0.267450 0.667313 0.067 Uiso 1 1 calc R U . . .
C38 C 0.24707(12) 0.63440(15) 0.3568(4) 0.0480(8) Uani 1 1 d . . . . .
H38 H 0.234462 0.648409 0.267521 0.058 Uiso 1 1 calc R U . . .
C39 C 0.59984(14) 0.5962(2) 0.3422(5) 0.0719(13) Uani 1 1 d . . . . .
H39 H 0.623078 0.591815 0.269893 0.086 Uiso 1 1 calc R U . . .
C40 C 0.11596(12) 0.30593(13) 0.4264(4) 0.0461(7) Uani 1 1 d . . . . .
H40 H 0.121020 0.318718 0.321468 0.055 Uiso 1 1 calc R U . . .
C41 C 0.09173(15) 0.19900(16) 0.3676(6) 0.0620(10) Uani 1 1 d . . . . .
H41A H 0.086712 0.170076 0.298125 0.074 Uiso 1 1 calc R U . . .
H41B H 0.086092 0.186981 0.471787 0.074 Uiso 1 1 calc R U . . .
C42 C 0.01357(10) 0.60417(13) 0.5589(4) 0.0419(7) Uani 1 1 d . . . . .
H42A H 0.003332 0.616155 0.458733 0.050 Uiso 1 1 calc R U . . .
H42B H -0.005000 0.574488 0.587746 0.050 Uiso 1 1 calc R U . . .
C43 C 0.56495(14) 0.6444(2) 0.5383(5) 0.0700(12) Uani 1 1 d . . . . .
H43 H 0.563973 0.673144 0.603195 0.084 Uiso 1 1 calc R U . . .
C45 C 0.33529(14) 0.3183(2) 0.3065(5) 0.0640(11) Uani 1 1 d . . . . .
H45 H 0.346833 0.330082 0.212870 0.077 Uiso 1 1 calc R U . . .
C46 C 0.23963(12) 0.60982(17) 0.6149(4) 0.0523(9) Uani 1 1 d . . . . .
H46 H 0.222214 0.607599 0.704434 0.063 Uiso 1 1 calc R U . . .
C48 C 0.00747(11) 0.64629(15) 0.6742(4) 0.0463(7) Uani 1 1 d . . . . .
H48A H -0.024572 0.656313 0.677731 0.056 Uiso 1 1 calc R U . . .
H48B H 0.015976 0.633501 0.775304 0.056 Uiso 1 1 calc R U . . .
C49 C 0.37393(13) 0.54160(19) 0.5873(4) 0.0610(10) Uani 1 1 d . . . . .
H49 H 0.354036 0.528141 0.661028 0.073 Uiso 1 1 calc R U . . .
C50 C 0.28394(11) 0.59065(17) 0.6126(4) 0.0522(9) Uani 1 1 d . . . . .
H50 H 0.295945 0.574624 0.699837 0.063 Uiso 1 1 calc R U . . .
C51 C 0.53053(13) 0.5654(2) 0.4543(5) 0.0675(12) Uani 1 1 d . . . . .
C52 C 0.35905(13) 0.32797(19) 0.4393(5) 0.0611(10) Uani 1 1 d . . . . .
C54 C 0.14945(11) 0.26310(13) 0.4553(4) 0.0456(7) Uani 1 1 d . . . . .
H54 H 0.146655 0.252088 0.562877 0.055 Uiso 1 1 calc R U . . .
C55 C 0.49531(13) 0.5257(2) 0.4678(5) 0.0658(11) Uani 1 1 d . . . . .
C56 C 0.17526(11) 0.65490(14) 0.4923(4) 0.0441(7) Uani 1 1 d . . . . .
H56A H 0.174109 0.680705 0.573557 0.053 Uiso 1 1 calc R U . . .
H56B H 0.168986 0.672261 0.395426 0.053 Uiso 1 1 calc R U . . .
C57 C 0.56526(14) 0.5603(2) 0.3497(5) 0.0711(12) Uani 1 1 d . . . . .
H57 H 0.565397 0.532139 0.282684 0.085 Uiso 1 1 calc R U . . .
C58 C 0.23313(13) 0.24691(15) 0.4469(4) 0.0529(8) Uani 1 1 d . . . . .
H58A H 0.231724 0.221885 0.363583 0.064 Uiso 1 1 calc R U . . .
H58B H 0.229796 0.228221 0.543233 0.064 Uiso 1 1 calc R U . . .
C60 C 0.35798(12) 0.57656(18) 0.4842(4) 0.0553(9) Uani 1 1 d . . . . .
C62 C 0.30994(11) 0.59513(16) 0.4839(4) 0.0483(8) Uani 1 1 d . . . . .
C64 C 0.60113(13) 0.6387(2) 0.4394(5) 0.0649(11) Uani 1 1 d . . . . .
C66 C 0.03933(12) 0.44417(15) -0.0451(4) 0.0496(8) Uani 1 1 d . . . . .
H66A H 0.059281 0.468770 -0.094159 0.074 Uiso 1 1 calc R U . . .
H66B H 0.008863 0.458182 -0.039962 0.074 Uiso 1 1 calc R U . . .
H66C H 0.038964 0.412508 -0.103355 0.074 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
Cl1 C53 1.764(4) . ?
O2 H2C 0.8400 . ?
O2 C44 1.416(5) . ?
O3 C70 1.246(5) . ?
O9 C70 1.262(6) . ?
C3 H3A 0.9500 . ?
C3 C47 1.378(7) . ?
C3 C59 1.374(8) . ?
C15 H15 0.9500 . ?
C15 C53 1.385(7) . ?
C15 C59 1.366(8) . ?
C44 H44 1.0000 . ?
C44 C70 1.555(6) . ?
C44 C71 1.494(6) . ?
C47 H47 0.9500 . ?
C47 C71 1.397(5) . ?
C53 C71 1.369(6) . ?
C59 H59 0.9500 . ?
Cl2 C33 1.723(7) . ?
Cl3 C31 1.755(8) . ?
O1 C14 1.258(4) . ?
O6 H6 0.8400 . ?
O6 C68 1.424(4) . ?
O10 C14 1.239(4) . ?
C1 H1A 0.9500 . ?
C1 C2 1.444(16) . ?
C1 C61 1.338(16) . ?
C2 H2 0.9500 . ?
C2 C63 1.401(12) . ?
C14 C68 1.539(4) . ?
C17 H17 0.9500 . ?
C17 C67 1.408(13) . ?
C17 C69 1.326(15) . ?
C29 H29 0.9500 . ?
C29 C31 1.37(2) . ?
C29 C63 1.403(16) . ?
C31 C61 1.397(12) . ?
C33 C65 1.395(13) . ?
C33 C67 1.39(2) . ?
C35 H35 0.9500 . ?
C35 C65 1.394(14) . ?
C35 C69 1.383(15) . ?
C61 C68 1.615(12) . ?
C63 H63 0.9500 . ?
C65 C68 1.431(8) . ?
C67 H67 0.9500 . ?
C68 H68 1.0000 . ?
C68 H68A 1.0000 . ?
C69 H69 0.9500 . ?
O4 C8 1.338(4) . ?
O4 C66 1.452(4) . ?
O5 C7 1.456(4) . ?
O5 C16 1.327(5) . ?
O7 C16 1.192(5) . ?
O8 C8 1.214(4) . ?
N1 H1 0.8800 . ?
N1 C4 1.388(4) . ?
N1 C12 1.455(4) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C54 1.496(5) . ?
N2 C58 1.485(4) . ?
N3 H3 0.8800 . ?
N3 C24 1.374(5) . ?
N3 C40 1.464(4) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C10 1.501(4) . ?
N4 C56 1.488(4) . ?
C4 C6 1.406(4) . ?
C4 C28 1.400(4) . ?
C5 H5 0.9500 . ?
C5 C34 1.394(6) . ?
C5 C45 1.372(7) . ?
C6 C8 1.490(4) . ?
C6 C30 1.396(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C37 1.373(6) . ?
C9 C52 1.403(6) . ?
C10 H10 1.0000 . ?
C10 C12 1.526(4) . ?
C10 C18 1.532(4) . ?
C11 H11 0.9500 . ?
C11 C21 1.377(6) . ?
C11 C60 1.407(5) . ?
C12 H12 1.0000 . ?
C12 C42 1.526(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C19 1.535(6) . ?
C13 C41 1.520(6) . ?
C16 C20 1.485(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C26 1.527(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C40 1.530(5) . ?
C20 C24 1.421(5) . ?
C20 C28 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C25 1.376(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C41 1.552(6) . ?
C22 C54 1.523(5) . ?
C23 H23 0.9500 . ?
C23 C43 1.393(7) . ?
C23 C51 1.392(7) . ?
C24 C30 1.402(4) . ?
C25 C27 1.409(6) . ?
C25 C55 1.477(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C48 1.505(5) . ?
C27 H27 0.9500 . ?
C27 C49 1.379(6) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C32 H32 0.9500 . ?
C32 C38 1.389(5) . ?
C32 C62 1.388(5) . ?
C34 C37 1.386(6) . ?
C34 C58 1.505(6) . ?
C36 C38 1.382(4) . ?
C36 C46 1.382(5) . ?
C36 C56 1.507(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C57 1.397(7) . ?
C39 C64 1.412(7) . ?
C40 H40 1.0000 . ?
C40 C54 1.526(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C48 1.518(5) . ?
C43 H43 0.9500 . ?
C43 C64 1.397(6) . ?
C45 H45 0.9500 . ?
C45 C52 1.397(6) . ?
C46 H46 0.9500 . ?
C46 C50 1.412(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49 0.9500 . ?
C49 C60 1.381(6) . ?
C50 H50 0.9500 . ?
C50 C62 1.384(5) . ?
C51 C55 1.485(7) . ?
C51 C57 1.395(6) . ?
C52 C64 1.475(6) 2_665 ?
C54 H54 1.0000 . ?
C55 C55 1.378(11) 2_665 ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57 0.9500 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C60 C62 1.511(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
C44 O2 H2C 109.5 . . ?
C47 C3 H3A 120.1 . . ?
C59 C3 H3A 120.1 . . ?
C59 C3 C47 119.7(4) . . ?
C53 C15 H15 120.6 . . ?
C59 C15 H15 120.6 . . ?
C59 C15 C53 118.8(5) . . ?
O2 C44 H44 109.2 . . ?
O2 C44 C70 108.2(3) . . ?
O2 C44 C71 110.9(3) . . ?
C70 C44 H44 109.2 . . ?
C71 C44 H44 109.2 . . ?
C71 C44 C70 110.0(3) . . ?
C3 C47 H47 119.1 . . ?
C3 C47 C71 121.7(4) . . ?
C71 C47 H47 119.1 . . ?
C15 C53 Cl1 116.1(4) . . ?
C71 C53 Cl1 120.7(4) . . ?
C71 C53 C15 123.2(4) . . ?
C3 C59 H59 119.9 . . ?
C15 C59 C3 120.3(5) . . ?
C15 C59 H59 119.9 . . ?
O3 C70 O9 128.5(5) . . ?
O3 C70 C44 116.1(4) . . ?
O9 C70 C44 115.4(3) . . ?
C47 C71 C44 119.9(4) . . ?
C53 C71 C44 123.9(3) . . ?
C53 C71 C47 116.2(4) . . ?
C68 O6 H6 109.5 . . ?
C2 C1 H1A 118.2 . . ?
C61 C1 H1A 118.2 . . ?
C61 C1 C2 123.6(14) . . ?
C1 C2 H2 121.4 . . ?
C63 C2 C1 117.2(9) . . ?
C63 C2 H2 121.4 . . ?
O1 C14 C68 115.6(3) . . ?
O10 C14 O1 127.8(3) . . ?
O10 C14 C68 116.6(3) . . ?
C67 C17 H17 119.5 . . ?
C69 C17 H17 119.5 . . ?
C69 C17 C67 121.0(13) . . ?
C31 C29 H29 120.1 . . ?
C31 C29 C63 119.9(12) . . ?
C63 C29 H29 120.1 . . ?
C29 C31 Cl3 116.1(8) . . ?
C29 C31 C61 122.8(9) . . ?
C61 C31 Cl3 121.1(7) . . ?
C65 C33 Cl2 119.9(8) . . ?
C67 C33 Cl2 116.7(10) . . ?
C67 C33 C65 123.4(10) . . ?
C65 C35 H35 119.1 . . ?
C69 C35 H35 119.1 . . ?
C69 C35 C65 121.9(8) . . ?
C1 C61 C31 117.1(11) . . ?
C1 C61 C68 120.7(10) . . ?
C31 C61 C68 122.1(8) . . ?
C2 C63 C29 119.4(9) . . ?
C2 C63 H63 120.3 . . ?
C29 C63 H63 120.3 . . ?
C33 C65 C68 121.2(8) . . ?
C35 C65 C33 115.6(7) . . ?
C35 C65 C68 123.2(8) . . ?
C17 C67 H67 121.4 . . ?
C33 C67 C17 117.1(17) . . ?
C33 C67 H67 121.4 . . ?
O6 C68 C14 109.3(2) . . ?
O6 C68 C61 103.1(3) . . ?
O6 C68 C65 116.4(4) . . ?
O6 C68 H68 113.1 . . ?
O6 C68 H68A 102.7 . . ?
C14 C68 C61 104.5(3) . . ?
C14 C68 H68 113.1 . . ?
C14 C68 H68A 102.7 . . ?
C61 C68 H68 113.1 . . ?
C65 C68 C14 120.1(4) . . ?
C65 C68 H68A 102.7 . . ?
C17 C69 C35 121.0(8) . . ?
C17 C69 H69 119.5 . . ?
C35 C69 H69 119.5 . . ?
C8 O4 C66 115.3(3) . . ?
C16 O5 C7 115.3(3) . . ?
C4 N1 H1 117.1 . . ?
C4 N1 C12 125.9(2) . . ?
C12 N1 H1 117.1 . . ?
H2A N2 H2B 107.4 . . ?
C54 N2 H2A 108.3 . . ?
C54 N2 H2B 108.3 . . ?
C58 N2 H2A 108.3 . . ?
C58 N2 H2B 108.3 . . ?
C58 N2 C54 116.0(3) . . ?
C24 N3 H3 118.4 . . ?
C24 N3 C40 123.2(3) . . ?
C40 N3 H3 118.4 . . ?
H4A N4 H4B 107.4 . . ?
C10 N4 H4A 108.4 . . ?
C10 N4 H4B 108.4 . . ?
C56 N4 H4A 108.4 . . ?
C56 N4 H4B 108.4 . . ?
C56 N4 C10 115.7(3) . . ?
N1 C4 C6 122.0(3) . . ?
N1 C4 C28 121.6(3) . . ?
C28 C4 C6 116.3(3) . . ?
C34 C5 H5 119.5 . . ?
C45 C5 H5 119.5 . . ?
C45 C5 C34 121.1(4) . . ?
C4 C6 C8 121.1(3) . . ?
C30 C6 C4 121.6(3) . . ?
C30 C6 C8 117.3(3) . . ?
O5 C7 H7A 109.5 . . ?
O5 C7 H7B 109.5 . . ?
O5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O4 C8 C6 113.0(3) . . ?
O8 C8 O4 122.3(3) . . ?
O8 C8 C6 124.7(3) . . ?
C37 C9 H9 119.9 . . ?
C37 C9 C52 120.2(4) . . ?
C52 C9 H9 119.9 . . ?
N4 C10 H10 108.4 . . ?
N4 C10 C12 106.7(2) . . ?
N4 C10 C18 111.7(2) . . ?
C12 C10 H10 108.4 . . ?
C12 C10 C18 113.2(2) . . ?
C18 C10 H10 108.4 . . ?
C21 C11 H11 119.9 . . ?
C21 C11 C60 120.1(4) . . ?
C60 C11 H11 119.9 . . ?
N1 C12 C10 109.3(2) . . ?
N1 C12 H12 108.3 . . ?
N1 C12 C42 112.0(3) . . ?
C10 C12 H12 108.3 . . ?
C42 C12 C10 110.6(3) . . ?
C42 C12 H12 108.3 . . ?
H13A C13 H13B 108.3 . . ?
C19 C13 H13A 109.8 . . ?
C19 C13 H13B 109.8 . . ?
C41 C13 H13A 109.8 . . ?
C41 C13 H13B 109.8 . . ?
C41 C13 C19 109.2(4) . . ?
O5 C16 C20 113.3(3) . . ?
O7 C16 O5 123.1(3) . . ?
O7 C16 C20 123.5(3) . . ?
C10 C18 H18A 109.7 . . ?
C10 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C26 C18 C10 110.0(3) . . ?
C26 C18 H18A 109.7 . . ?
C26 C18 H18B 109.7 . . ?
C13 C19 H19A 109.2 . . ?
C13 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C40 C19 C13 112.0(3) . . ?
C40 C19 H19A 109.2 . . ?
C40 C19 H19B 109.2 . . ?
C24 C20 C16 119.9(3) . . ?
C28 C20 C16 118.7(3) . . ?
C28 C20 C24 121.3(3) . . ?
C11 C21 H21 118.6 . . ?
C25 C21 C11 122.8(4) . . ?
C25 C21 H21 118.6 . . ?
H22A C22 H22B 108.1 . . ?
C41 C22 H22A 109.5 . . ?
C41 C22 H22B 109.5 . . ?
C54 C22 H22A 109.5 . . ?
C54 C22 H22B 109.5 . . ?
C54 C22 C41 110.7(3) . . ?
C43 C23 H23 119.1 . . ?
C51 C23 H23 119.1 . . ?
C51 C23 C43 121.8(4) . . ?
N3 C24 C20 122.0(3) . . ?
N3 C24 C30 121.8(3) . . ?
C30 C24 C20 116.1(3) . . ?
C21 C25 C27 116.7(4) . . ?
C21 C25 C55 121.3(4) . . ?
C27 C25 C55 122.0(4) . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C48 C26 C18 110.8(3) . . ?
C48 C26 H26A 109.5 . . ?
C48 C26 H26B 109.5 . . ?
C25 C27 H27 119.5 . . ?
C49 C27 C25 121.1(4) . . ?
C49 C27 H27 119.5 . . ?
C4 C28 H28 118.8 . . ?
C20 C28 C4 122.4(3) . . ?
C20 C28 H28 118.8 . . ?
C6 C30 C24 122.1(3) . . ?
C6 C30 H30 119.0 . . ?
C24 C30 H30 119.0 . . ?
C38 C32 H32 119.5 . . ?
C62 C32 H32 119.5 . . ?
C62 C32 C38 120.9(3) . . ?
C5 C34 C58 120.6(4) . . ?
C37 C34 C5 117.8(4) . . ?
C37 C34 C58 121.6(4) . . ?
C38 C36 C56 120.6(3) . . ?
C46 C36 C38 119.5(3) . . ?
C46 C36 C56 119.9(3) . . ?
C9 C37 C34 121.8(4) . . ?
C9 C37 H37 119.1 . . ?
C34 C37 H37 119.1 . . ?
C32 C38 H38 119.8 . . ?
C36 C38 C32 120.4(3) . . ?
C36 C38 H38 119.8 . . ?
C57 C39 H39 119.2 . . ?
C57 C39 C64 121.7(4) . . ?
C64 C39 H39 119.2 . . ?
N3 C40 C19 113.6(3) . . ?
N3 C40 H40 107.8 . . ?
N3 C40 C54 108.4(3) . . ?
C19 C40 H40 107.8 . . ?
C54 C40 C19 111.2(3) . . ?
C54 C40 H40 107.8 . . ?
C13 C41 C22 111.1(3) . . ?
C13 C41 H41A 109.4 . . ?
C13 C41 H41B 109.4 . . ?
C22 C41 H41A 109.4 . . ?
C22 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C12 C42 H42A 109.5 . . ?
C12 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C48 C42 C12 110.5(3) . . ?
C48 C42 H42A 109.5 . . ?
C48 C42 H42B 109.5 . . ?
C23 C43 H43 119.3 . . ?
C23 C43 C64 121.4(5) . . ?
C64 C43 H43 119.3 . . ?
C5 C45 H45 119.5 . . ?
C5 C45 C52 120.9(4) . . ?
C52 C45 H45 119.5 . . ?
C36 C46 H46 120.0 . . ?
C36 C46 C50 120.1(3) . . ?
C50 C46 H46 120.0 . . ?
C26 C48 C42 111.5(3) . . ?
C26 C48 H48A 109.3 . . ?
C26 C48 H48B 109.3 . . ?
C42 C48 H48A 109.3 . . ?
C42 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C27 C49 H49 119.3 . . ?
C27 C49 C60 121.5(4) . . ?
C60 C49 H49 119.3 . . ?
C46 C50 H50 119.9 . . ?
C62 C50 C46 120.2(3) . . ?
C62 C50 H50 119.9 . . ?
C23 C51 C55 121.9(4) . . ?
C23 C51 C57 117.5(5) . . ?
C57 C51 C55 120.6(5) . . ?
C9 C52 C64 120.9(4) . 2_665 ?
C45 C52 C9 117.9(4) . . ?
C45 C52 C64 121.1(4) . 2_665 ?
N2 C54 C22 110.7(3) . . ?
N2 C54 C40 107.9(3) . . ?
N2 C54 H54 108.6 . . ?
C22 C54 C40 112.3(3) . . ?
C22 C54 H54 108.6 . . ?
C40 C54 H54 108.6 . . ?
C25 C55 C51 115.9(5) . . ?
C55 C55 C25 121.0(5) 2_665 . ?
C55 C55 C51 123.1(5) 2_665 . ?
N4 C56 C36 111.6(3) . . ?
N4 C56 H56A 109.3 . . ?
N4 C56 H56B 109.3 . . ?
C36 C56 H56A 109.3 . . ?
C36 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C39 C57 H57 119.6 . . ?
C51 C57 C39 120.9(5) . . ?
C51 C57 H57 119.6 . . ?
N2 C58 C34 111.3(3) . . ?
N2 C58 H58A 109.4 . . ?
N2 C58 H58B 109.4 . . ?
C34 C58 H58A 109.4 . . ?
C34 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C11 C60 C62 119.4(4) . . ?
C49 C60 C11 117.7(4) . . ?
C49 C60 C62 122.8(3) . . ?
C32 C62 C60 121.2(3) . . ?
C50 C62 C32 118.8(3) . . ?
C50 C62 C60 120.0(3) . . ?
C39 C64 C52 119.5(4) . 2_665 ?
C43 C64 C39 116.6(4) . . ?
C43 C64 C52 123.8(4) . 2_665 ?
O4 C66 H66A 109.5 . . ?
O4 C66 H66B 109.5 . . ?
O4 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
Cl1 C53 C71 C44 3.2(5) . . . . ?
Cl1 C53 C71 C47 -178.1(3) . . . . ?
O2 C44 C70 O3 175.3(4) . . . . ?
O2 C44 C70 O9 -1.7(5) . . . . ?
O2 C44 C71 C47 67.4(4) . . . . ?
O2 C44 C71 C53 -113.9(4) . . . . ?
C3 C47 C71 C44 177.7(3) . . . . ?
C3 C47 C71 C53 -1.0(5) . . . . ?
C15 C53 C71 C44 -177.3(4) . . . . ?
C15 C53 C71 C47 1.4(6) . . . . ?
C47 C3 C59 C15 1.4(6) . . . . ?
C53 C15 C59 C3 -1.1(7) . . . . ?
C59 C3 C47 C71 -0.3(6) . . . . ?
C59 C15 C53 Cl1 179.1(3) . . . . ?
C59 C15 C53 C71 -0.4(7) . . . . ?
C70 C44 C71 C47 -52.2(4) . . . . ?
C70 C44 C71 C53 126.4(4) . . . . ?
C71 C44 C70 O3 -63.5(5) . . . . ?
C71 C44 C70 O9 119.5(4) . . . . ?
Cl2 C33 C65 C35 -178.9(5) . . . . ?
Cl2 C33 C65 C68 3.7(9) . . . . ?
Cl2 C33 C67 C17 179.5(11) . . . . ?
Cl3 C31 C61 C1 -179.5(7) . . . . ?
Cl3 C31 C61 C68 1.7(8) . . . . ?
O1 C14 C68 O6 176.4(3) . . . . ?
O1 C14 C68 C61 -73.9(4) . . . . ?
O1 C14 C68 C65 -45.2(6) . . . . ?
O10 C14 C68 O6 -2.3(4) . . . . ?
O10 C14 C68 C61 107.5(4) . . . . ?
O10 C14 C68 C65 136.1(5) . . . . ?
C1 C2 C63 C29 3.0(14) . . . . ?
C1 C61 C68 O6 67.6(8) . . . . ?
C1 C61 C68 C14 -46.6(8) . . . . ?
C2 C1 C61 C31 2.1(14) . . . . ?
C2 C1 C61 C68 -179.1(7) . . . . ?
C29 C31 C61 C1 -0.5(13) . . . . ?
C29 C31 C61 C68 -179.3(10) . . . . ?
C31 C29 C63 C2 -1.6(18) . . . . ?
C31 C61 C68 O6 -113.7(5) . . . . ?
C31 C61 C68 C14 132.1(5) . . . . ?
C33 C65 C68 O6 72.9(7) . . . . ?
C33 C65 C68 C14 -62.7(7) . . . . ?
C35 C65 C68 O6 -104.3(7) . . . . ?
C35 C65 C68 C14 120.1(6) . . . . ?
C61 C1 C2 C63 -3.3(15) . . . . ?
C63 C29 C31 Cl3 179.3(9) . . . . ?
C63 C29 C31 C61 0.3(18) . . . . ?
C65 C33 C67 C17 2(2) . . . . ?
C65 C35 C69 C17 -1.4(12) . . . . ?
C67 C17 C69 C35 1.9(16) . . . . ?
C67 C33 C65 C35 -1.8(13) . . . . ?
C67 C33 C65 C68 -179.1(11) . . . . ?
C69 C17 C67 C33 -2(2) . . . . ?
C69 C35 C65 C33 1.3(10) . . . . ?
C69 C35 C65 C68 178.6(6) . . . . ?
O5 C16 C20 C24 162.3(3) . . . . ?
O5 C16 C20 C28 -19.6(5) . . . . ?
O7 C16 C20 C24 -20.8(6) . . . . ?
O7 C16 C20 C28 157.2(4) . . . . ?
N1 C4 C6 C8 -1.9(4) . . . . ?
N1 C4 C6 C30 178.6(3) . . . . ?
N1 C4 C28 C20 -179.3(3) . . . . ?
N1 C12 C42 C48 -176.7(3) . . . . ?
N3 C24 C30 C6 -177.4(3) . . . . ?
N3 C40 C54 N2 -59.2(3) . . . . ?
N3 C40 C54 C22 178.6(3) . . . . ?
N4 C10 C12 N1 -59.6(3) . . . . ?
N4 C10 C12 C42 176.7(2) . . . . ?
N4 C10 C18 C26 -174.1(3) . . . . ?
C4 N1 C12 C10 124.3(3) . . . . ?
C4 N1 C12 C42 -112.8(3) . . . . ?
C4 C6 C8 O4 -176.8(3) . . . . ?
C4 C6 C8 O8 5.4(4) . . . . ?
C4 C6 C30 C24 0.2(5) . . . . ?
C5 C34 C37 C9 1.8(6) . . . . ?
C5 C34 C58 N2 -74.5(5) . . . . ?
C5 C45 C52 C9 4.6(7) . . . . ?
C5 C45 C52 C64 -172.7(4) . . . 2_665 ?
C6 C4 C28 C20 -2.1(4) . . . . ?
C7 O5 C16 O7 3.6(6) . . . . ?
C7 O5 C16 C20 -179.6(3) . . . . ?
C8 C6 C30 C24 -179.3(3) . . . . ?
C10 N4 C56 C36 -176.4(3) . . . . ?
C10 C12 C42 C48 -54.6(3) . . . . ?
C10 C18 C26 C48 55.4(3) . . . . ?
C11 C21 C25 C27 -3.4(8) . . . . ?
C11 C21 C25 C55 176.8(5) . . . . ?
C11 C60 C62 C32 23.7(6) . . . . ?
C11 C60 C62 C50 -156.6(4) . . . . ?
C12 N1 C4 C6 163.8(3) . . . . ?
C12 N1 C4 C28 -19.1(4) . . . . ?
C12 C10 C18 C26 -53.6(3) . . . . ?
C12 C42 C48 C26 58.4(4) . . . . ?
C13 C19 C40 N3 -177.6(3) . . . . ?
C13 C19 C40 C54 -55.1(4) . . . . ?
C16 C20 C24 N3 -5.3(5) . . . . ?
C16 C20 C24 C30 178.4(3) . . . . ?
C16 C20 C28 C4 -176.8(3) . . . . ?
C18 C10 C12 N1 177.1(2) . . . . ?
C18 C10 C12 C42 53.4(3) . . . . ?
C18 C26 C48 C42 -58.9(4) . . . . ?
C19 C13 C41 C22 -58.2(5) . . . . ?
C19 C40 C54 N2 175.3(3) . . . . ?
C19 C40 C54 C22 53.1(4) . . . . ?
C20 C24 C30 C6 -1.1(5) . . . . ?
C21 C11 C60 C49 2.5(6) . . . . ?
C21 C11 C60 C62 179.7(4) . . . . ?
C21 C25 C27 C49 3.7(8) . . . . ?
C21 C25 C55 C51 46.9(6) . . . . ?
C21 C25 C55 C55 -131.4(4) . . . 2_665 ?
C23 C43 C64 C39 2.2(7) . . . . ?
C23 C43 C64 C52 -173.5(4) . . . 2_665 ?
C23 C51 C55 C25 45.1(6) . . . . ?
C23 C51 C55 C55 -136.7(4) . . . 2_665 ?
C23 C51 C57 C39 3.9(7) . . . . ?
C24 N3 C40 C19 -74.4(4) . . . . ?
C24 N3 C40 C54 161.5(3) . . . . ?
C24 C20 C28 C4 1.2(5) . . . . ?
C25 C27 C49 C60 -1.0(8) . . . . ?
C27 C25 C55 C51 -132.9(5) . . . . ?
C27 C25 C55 C55 48.8(6) . . . 2_665 ?
C27 C49 C60 C11 -2.1(7) . . . . ?
C27 C49 C60 C62 -179.3(4) . . . . ?
C28 C4 C6 C8 -179.1(3) . . . . ?
C28 C4 C6 C30 1.5(4) . . . . ?
C28 C20 C24 N3 176.7(3) . . . . ?
C28 C20 C24 C30 0.5(5) . . . . ?
C30 C6 C8 O4 2.6(4) . . . . ?
C30 C6 C8 O8 -175.2(3) . . . . ?
C34 C5 C45 C52 -1.1(7) . . . . ?
C36 C46 C50 C62 1.9(6) . . . . ?
C37 C9 C52 C45 -5.0(7) . . . . ?
C37 C9 C52 C64 172.4(4) . . . 2_665 ?
C37 C34 C58 N2 104.4(4) . . . . ?
C38 C32 C62 C50 1.3(6) . . . . ?
C38 C32 C62 C60 -178.9(4) . . . . ?
C38 C36 C46 C50 0.6(6) . . . . ?
C38 C36 C56 N4 117.5(3) . . . . ?
C40 N3 C24 C20 171.5(3) . . . . ?
C40 N3 C24 C30 -12.4(5) . . . . ?
C41 C13 C19 C40 57.6(5) . . . . ?
C41 C22 C54 N2 -174.5(3) . . . . ?
C41 C22 C54 C40 -53.8(4) . . . . ?
C43 C23 C51 C55 175.5(4) . . . . ?
C43 C23 C51 C57 -4.8(7) . . . . ?
C45 C5 C34 C37 -2.2(7) . . . . ?
C45 C5 C34 C58 176.7(4) . . . . ?
C46 C36 C38 C32 -2.2(6) . . . . ?
C46 C36 C56 N4 -65.4(4) . . . . ?
C46 C50 C62 C32 -2.8(6) . . . . ?
C46 C50 C62 C60 177.4(4) . . . . ?
C49 C60 C62 C32 -159.2(4) . . . . ?
C49 C60 C62 C50 20.6(6) . . . . ?
C51 C23 C43 C64 1.8(7) . . . . ?
C52 C9 C37 C34 1.8(6) . . . . ?
C54 N2 C58 C34 -171.1(3) . . . . ?
C54 C22 C41 C13 56.9(5) . . . . ?
C55 C25 C27 C49 -176.5(5) . . . . ?
C55 C51 C57 C39 -176.4(4) . . . . ?
C56 N4 C10 C12 -179.6(2) . . . . ?
C56 N4 C10 C18 -55.4(3) . . . . ?
C56 C36 C38 C32 174.9(3) . . . . ?
C56 C36 C46 C50 -176.5(3) . . . . ?
C57 C39 C64 C43 -3.1(7) . . . . ?
C57 C39 C64 C52 172.8(5) . . . 2_665 ?
C57 C51 C55 C25 -134.6(5) . . . . ?
C57 C51 C55 C55 43.6(5) . . . 2_665 ?
C58 N2 C54 C22 -54.1(4) . . . . ?
C58 N2 C54 C40 -177.2(3) . . . . ?
C58 C34 C37 C9 -177.1(4) . . . . ?
C60 C11 C21 C25 0.3(7) . . . . ?
C62 C32 C38 C36 1.2(6) . . . . ?
C64 C39 C57 C51 0.0(8) . . . . ?
C66 O4 C8 O8 1.9(4) . . . . ?
C66 O4 C8 C6 -176.0(3) . . . . ?

_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 -0.153 860.5 260.3 ?
2 0.089 0.331 0.078 9.3 0.0 ?
3 0.500 0.500 -0.221 860.5 259.9 ?
4 0.411 0.831 0.922 9.3 0.0 ?
5 0.589 0.169 0.922 9.3 0.0 ?
6 0.911 0.669 0.078 9.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.701
