# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

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

data_037684_hhl3-101-160-a
_database_code_depnum_ccdc_archive 'CCDC 2027306'
loop_
_audit_author_name
_audit_author_address
'Hualing He'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2025-04-26 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2025-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H26 Cl N3 O), C4 H8 O2'
_chemical_formula_sum            'C64 H60 Cl2 N6 O4'
_chemical_formula_weight         1048.08
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.47670(10)
_cell_length_b                   34.4041(2)
_cell_length_c                   9.54320(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.5370(10)
_cell_angle_gamma                90
_cell_volume                     2744.65(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44504
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      74.8220
_cell_measurement_theta_min      2.5520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
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    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            52553
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.151
_diffrn_reflns_theta_min         2.569
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  17.00   0.50    0.05    --    0.00 -68.00 131.00  178
  2  ω    -17.00  72.00   0.50    0.05    --    0.00  68.00 -95.00  178
  3  ω   -172.00 -83.00   0.50    0.14    -- -100.00 -68.00 131.00  178
  4  ω   -117.00 -28.00   0.50    0.14    -- -100.00  68.00 -95.00  178
  5  ω     28.00 117.00   0.50    0.14    --  100.00 -68.00 131.00  178
  6  ω     83.00 172.00   0.50    0.14    --  100.00  68.00 -95.00  178
  7  ω    -13.00  72.00   0.50    0.05    --    0.00  57.00  60.00  170
  8  ω    -71.00   8.00   0.50    0.05    --    0.00 -38.00-150.00  158
  9  ω    -13.00  72.00   0.50    0.05    --    0.00  57.00 -30.00  170
 10  ω   -172.00 -86.00   0.50    0.14    -- -100.00 -61.00-150.00  172
 11  ω   -172.00 -86.00   0.50    0.14    -- -100.00 -61.00 150.00  172
 12  ω   -108.00 -27.00   0.50    0.14    -- -100.00  15.00 120.00  162
 13  ω   -109.00 -28.00   0.50    0.14    -- -100.00  45.00 -90.00  162
 14  ω   -172.00 -92.00   0.50    0.14    -- -100.00 -30.00 -30.00  160
 15  ω   -172.00 -92.00   0.50    0.14    -- -100.00 -30.00  30.00  160
 16  ω   -108.00 -28.00   0.50    0.14    -- -100.00  30.00 120.00  160
 17  ω   -172.00 -79.00   0.50    0.14    -- -100.00 -77.00-150.00  186
 18  ω   -172.00 -91.00   0.50    0.14    -- -100.00 -45.00   0.00  162
 19  ω   -172.00 -91.00   0.50    0.14    -- -100.00 -45.00  30.00  162
 20  ω   -121.00 -28.00   0.50    0.14    -- -100.00  77.00   0.00  186
 21  ω   -172.00 -86.00   0.50    0.14    -- -100.00 -61.00  30.00  172
 22  ω   -172.00 -91.00   0.50    0.14    -- -100.00 -45.00  90.00  162
 23  ω     92.00 173.00   0.50    0.14    --  100.00  15.00-150.00  162
 24  ω     92.00 173.00   0.50    0.14    --  100.00  15.00  30.00  162
 25  ω     92.00 172.00   0.50    0.14    --  100.00  30.00 150.00  160
 26  ω     91.00 172.00   0.50    0.14    --  100.00  45.00  60.00  162
 27  ω    -72.00  48.00   0.50    0.05    --    0.00   0.00  30.00  240
 28  ω     -7.00  74.00   0.50    0.05    --    0.00  19.00-120.00  162
 29  ω     -7.00  74.00   0.50    0.05    --    0.00  19.00  90.00  162
 30  ω    -21.00  72.00   0.50    0.05    --    0.00  77.00-180.00  186
 31  ω     91.00 126.00   0.50    0.14    --  100.00  45.00-120.00   70
 32  ω     28.00 109.00   0.50    0.14    --  100.00 -94.00  60.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                10629
_reflns_number_total             10988
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 4909 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(4)
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         10988
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.042
_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)+(0.0728P)²+0.5569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1
 0.9 with sigma of 0.02
 N4-H4A
 0.9 with sigma of 0.02
 N6-H6A
 0.9 with sigma of 0.02
 N5-H5A
 0.9 with sigma of 0.02
 N3-H3
 0.9 with sigma of 0.02
 N2-H2
 0.9 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C54(H54A,H54B), C63(H63A,H63B)
3.b Aromatic/amide H refined with riding coordinates:
 C44(H44), C48(H48), C18(H18), C43(H43), C22(H22), C19(H19), C14(H14),
 C16(H16), C13(H13), C21(H21), C3(H3A), C33(H33), C20(H20), C56(H56), C15(H15),
 C37(H37), C45(H45), C36(H36), C50(H50), C46(H46), C34(H34), C49(H49), C26(H26),
  C4(H4), C7(H7), C57(H57), C35(H35), C5(H5), C6(H6), C51(H51), C27(H27),
 C52(H52), C29(H29), C28(H28), C59(H59), C58(H58)
3.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C53(H53A,H53B,H53C), C62(H62A,H62B,H62C), C64(H64A,H64B,
 H64C)
;
_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
Cl00 Cl 0.13311(14) 0.19617(3) 0.57316(14) 0.0764(4) Uani 1 1 d . . . . .
Cl1 Cl 1.25379(13) 0.78204(3) 0.06946(16) 0.0769(3) Uani 1 1 d . . . . .
O2 O 0.7028(2) 0.47398(5) 0.2848(2) 0.0322(4) Uani 1 1 d . . . . .
O1 O 0.5856(2) 0.48702(5) 0.7416(2) 0.0329(4) Uani 1 1 d . . . . .
N2 N 0.6018(3) 0.39623(6) 0.3056(2) 0.0283(4) Uani 1 1 d D . . . .
N6 N 0.7896(3) 0.51661(6) 0.1311(2) 0.0249(4) Uani 1 1 d D . . . .
N5 N 0.7295(3) 0.55831(7) -0.1673(2) 0.0309(5) Uani 1 1 d D . . . .
N3 N 0.5258(2) 0.44183(6) 0.5676(2) 0.0242(4) Uani 1 1 d D . . . .
N4 N 0.9785(3) 0.67875(7) -0.1178(3) 0.0341(5) Uani 1 1 d D . . . .
N1 N 0.3499(3) 0.27592(7) 0.2937(3) 0.0361(5) Uani 1 1 d D . . . .
C9 C 0.5448(3) 0.37293(7) 0.5427(3) 0.0238(5) Uani 1 1 d . . . . .
C12 C 0.4072(3) 0.30759(8) 0.3758(3) 0.0284(5) Uani 1 1 d . . . . .
C10 C 0.5422(3) 0.37073(7) 0.3946(3) 0.0239(5) Uani 1 1 d . . . . .
C11 C 0.4765(3) 0.33899(7) 0.3115(3) 0.0262(5) Uani 1 1 d . . . . .
C31 C 0.7911(3) 0.48188(7) 0.1980(3) 0.0262(5) Uani 1 1 d . . . . .
C39 C 0.7723(3) 0.58483(7) 0.0832(3) 0.0248(5) Uani 1 1 d . . . . .
C2 C 0.3919(3) 0.50392(8) 0.5403(3) 0.0281(5) Uani 1 1 d . . . . .
C40 C 0.7822(3) 0.58518(7) -0.0625(3) 0.0245(5) Uani 1 1 d . . . . .
C41 C 0.8544(3) 0.61561(7) -0.1286(3) 0.0272(5) Uani 1 1 d . . . . .
C44 C 0.8425(3) 0.61656(7) 0.1591(3) 0.0277(5) Uani 1 1 d . . . . .
H44 H 0.841200 0.617583 0.258365 0.033 Uiso 1 1 calc R U . . .
C1 C 0.5104(3) 0.47710(7) 0.6257(3) 0.0258(5) Uani 1 1 d . . . . .
C17 C 0.7981(3) 0.41196(8) 0.6188(2) 0.0249(5) Uani 1 1 d . . . . .
C32 C 0.9063(3) 0.45256(7) 0.1579(3) 0.0258(5) Uani 1 1 d . . . . .
C23 C 0.6061(3) 0.40322(8) 0.7877(3) 0.0282(5) Uani 1 1 d . . . . .
H23A H 0.654771 0.425835 0.840389 0.042 Uiso 1 1 calc R U . . .
H23B H 0.661948 0.379563 0.825519 0.042 Uiso 1 1 calc R U . . .
H23C H 0.493111 0.401473 0.797777 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6192(3) 0.40756(7) 0.6300(2) 0.0229(5) Uani 1 1 d . . . . .
C25 C 0.1043(3) 0.25658(8) 0.3883(3) 0.0307(5) Uani 1 1 d . . . . .
C42 C 0.9201(3) 0.64775(7) -0.0477(3) 0.0269(5) Uani 1 1 d . . . . .
C48 C 0.4513(3) 0.51121(9) 0.0254(3) 0.0333(6) Uani 1 1 d . . . . .
H48 H 0.514818 0.488320 0.037655 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8900(3) 0.37878(8) 0.6106(3) 0.0299(5) Uani 1 1 d . . . . .
H18 H 0.840332 0.353949 0.605463 0.036 Uiso 1 1 calc R U . . .
C43 C 0.9154(3) 0.64725(7) 0.0964(3) 0.0292(5) Uani 1 1 d . . . . .
H43 H 0.962329 0.668052 0.154197 0.035 Uiso 1 1 calc R U . . .
C22 C 0.8732(3) 0.44823(8) 0.6256(3) 0.0301(5) Uani 1 1 d . . . . .
H22 H 0.812266 0.471251 0.629858 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2649(3) 0.24479(7) 0.3515(3) 0.0320(5) Uani 1 1 d . . . . .
H24A H 0.332873 0.234689 0.438218 0.038 Uiso 1 1 calc R U . . .
H24B H 0.247896 0.223341 0.281428 0.038 Uiso 1 1 calc R U . . .
C55 C 0.9775(4) 0.74066(8) 0.0174(3) 0.0346(6) Uani 1 1 d . . . . .
C19 C 1.0536(3) 0.38146(9) 0.6098(3) 0.0349(6) Uani 1 1 d . . . . .
H19 H 1.114600 0.358574 0.603036 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4760(3) 0.34160(7) 0.6013(3) 0.0261(5) Uani 1 1 d . . . . .
H14 H 0.475591 0.341565 0.700794 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5768(4) 0.38113(9) 0.1701(3) 0.0335(6) Uani 1 1 d . . . . .
H16 H 0.607561 0.393318 0.089453 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4069(3) 0.30996(8) 0.5209(3) 0.0292(5) Uani 1 1 d . . . . .
H13 H 0.358829 0.289713 0.566833 0.035 Uiso 1 1 calc R U . . .
C47 C 0.5178(3) 0.54655(8) 0.0731(3) 0.0283(5) Uani 1 1 d . . . . .
C21 C 1.0377(3) 0.45061(10) 0.6263(3) 0.0379(6) Uani 1 1 d . . . . .
H21 H 1.088495 0.475301 0.631994 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3353(3) 0.49904(9) 0.3954(3) 0.0347(6) Uani 1 1 d . . . . .
H3A H 0.374223 0.478217 0.345324 0.042 Uiso 1 1 calc R U . . .
C33 C 0.9416(3) 0.44934(8) 0.0212(3) 0.0305(5) Uani 1 1 d . . . . .
H33 H 0.895784 0.467020 -0.050680 0.037 Uiso 1 1 calc R U . . .
C20 C 1.1273(3) 0.41729(10) 0.6188(3) 0.0381(6) Uani 1 1 d . . . . .
H20 H 1.239365 0.419102 0.619870 0.046 Uiso 1 1 calc R U . . .
C38 C 0.6913(3) 0.55142(7) 0.1499(3) 0.0260(5) Uani 1 1 d . . . . .
C56 C 0.8148(4) 0.73688(8) 0.0244(3) 0.0371(6) Uani 1 1 d . . . . .
H56 H 0.760102 0.713908 -0.011202 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5016(3) 0.34617(8) 0.1687(3) 0.0311(5) Uani 1 1 d . . . . .
H15 H 0.471463 0.329715 0.088818 0.037 Uiso 1 1 calc R U . . .
C53 C 0.6879(4) 0.55838(8) 0.3083(3) 0.0319(5) Uani 1 1 d . . . . .
H53A H 0.630440 0.537053 0.345700 0.048 Uiso 1 1 calc R U . . .
H53B H 0.633404 0.582996 0.320030 0.048 Uiso 1 1 calc R U . . .
H53C H 0.797663 0.559525 0.360284 0.048 Uiso 1 1 calc R U . . .
C37 C 0.9766(4) 0.42680(8) 0.2627(3) 0.0340(6) Uani 1 1 d . . . . .
H37 H 0.951872 0.428566 0.356044 0.041 Uiso 1 1 calc R U . . .
C45 C 0.8405(4) 0.60605(9) -0.2764(3) 0.0374(6) Uani 1 1 d . . . . .
H45 H 0.877473 0.621149 -0.347712 0.045 Uiso 1 1 calc R U . . .
C36 C 1.0828(4) 0.39854(9) 0.2315(3) 0.0408(7) Uani 1 1 d . . . . .
H36 H 1.132892 0.381519 0.303775 0.049 Uiso 1 1 calc R U . . .
C50 C 0.1971(4) 0.54181(12) -0.0593(4) 0.0474(8) Uani 1 1 d . . . . .
H50 H 0.088345 0.539999 -0.103313 0.057 Uiso 1 1 calc R U . . .
C54 C 1.0725(4) 0.70961(8) -0.0416(4) 0.0361(6) Uani 1 1 d . . . . .
H54A H 1.137321 0.721968 -0.106585 0.043 Uiso 1 1 calc R U . . .
H54B H 1.147469 0.697937 0.037774 0.043 Uiso 1 1 calc R U . . .
C46 C 0.7644(4) 0.57128(9) -0.2946(3) 0.0399(7) Uani 1 1 d . . . . .
H46 H 0.739102 0.557892 -0.382538 0.048 Uiso 1 1 calc R U . . .
C34 C 1.0434(4) 0.42033(9) -0.0102(3) 0.0398(7) Uani 1 1 d . . . . .
H34 H 1.064210 0.417588 -0.104510 0.048 Uiso 1 1 calc R U . . .
C49 C 0.2919(4) 0.50898(11) -0.0404(3) 0.0425(7) Uani 1 1 d . . . . .
H49 H 0.248004 0.484536 -0.072631 0.051 Uiso 1 1 calc R U . . .
C26 C 0.0198(4) 0.28790(9) 0.3227(4) 0.0422(7) Uani 1 1 d . . . . .
H26 H 0.063102 0.302233 0.252896 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2232(4) 0.52435(10) 0.3247(4) 0.0439(7) Uani 1 1 d . . . . .
H4 H 0.184895 0.520914 0.226148 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3359(4) 0.53492(9) 0.6118(3) 0.0382(6) Uani 1 1 d . . . . .
H7 H 0.375838 0.538975 0.709752 0.046 Uiso 1 1 calc R U . . .
C57 C 0.7313(5) 0.76576(11) 0.0817(4) 0.0491(8) Uani 1 1 d . . . . .
H57 H 0.621160 0.762227 0.086392 0.059 Uiso 1 1 calc R U . . .
C35 C 1.1151(4) 0.39533(9) 0.0948(3) 0.0405(7) Uani 1 1 d . . . . .
H35 H 1.186840 0.375898 0.072853 0.049 Uiso 1 1 calc R U . . .
C5 C 0.1660(4) 0.55493(10) 0.3979(4) 0.0474(8) Uani 1 1 d . . . . .
H5 H 0.088643 0.572303 0.349193 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2213(4) 0.55999(10) 0.5401(4) 0.0485(8) Uani 1 1 d . . . . .
H6 H 0.181149 0.580711 0.589793 0.058 Uiso 1 1 calc R U . . .
C30 C 0.0358(4) 0.23665(10) 0.4887(4) 0.0438(7) Uani 1 1 d . . . . .
O4 O 0.5835(4) 0.16849(13) 0.4368(5) 0.0888(11) Uani 1 1 d . . . . .
C51 C 0.2623(4) 0.57733(11) -0.0134(4) 0.0505(8) Uani 1 1 d . . . . .
H51 H 0.198507 0.600162 -0.026751 0.061 Uiso 1 1 calc R U . . .
C60 C 1.0503(4) 0.77505(9) 0.0719(4) 0.0455(7) Uani 1 1 d . . . . .
C27 C -0.1272(4) 0.29881(11) 0.3567(5) 0.0539(9) Uani 1 1 d . . . . .
H27 H -0.184383 0.319987 0.308624 0.065 Uiso 1 1 calc R U . . .
C52 C 0.4208(4) 0.57966(10) 0.0522(4) 0.0433(7) Uani 1 1 d . . . . .
H52 H 0.464379 0.604211 0.083505 0.052 Uiso 1 1 calc R U . . .
C29 C -0.1082(5) 0.24788(13) 0.5272(5) 0.0591(10) Uani 1 1 d . . . . .
H29 H -0.150025 0.234184 0.599326 0.071 Uiso 1 1 calc R U . . .
C28 C -0.1901(4) 0.27902(12) 0.4599(5) 0.0597(10) Uani 1 1 d . . . . .
H28 H -0.289479 0.286799 0.484641 0.072 Uiso 1 1 calc R U . . .
C59 C 0.9678(6) 0.80453(10) 0.1266(4) 0.0559(10) Uani 1 1 d . . . . .
H59 H 1.020935 0.827890 0.159946 0.067 Uiso 1 1 calc R U . . .
C58 C 0.8073(5) 0.79965(11) 0.1322(4) 0.0552(9) Uani 1 1 d . . . . .
H58 H 0.749425 0.819528 0.170640 0.066 Uiso 1 1 calc R U . . .
O3 O 0.7959(5) 0.15761(14) 0.3384(6) 0.1044(14) Uani 1 1 d . . . . .
C61 C 0.6581(6) 0.16662(17) 0.3299(7) 0.0815(14) Uani 1 1 d . . . . .
C62 C 0.5509(7) 0.1777(3) 0.1876(9) 0.117(2) Uani 1 1 d . . . . .
H62A H 0.448370 0.164051 0.179612 0.175 Uiso 1 1 calc R U . . .
H62B H 0.604528 0.170252 0.108199 0.175 Uiso 1 1 calc R U . . .
H62C H 0.532195 0.205827 0.185065 0.175 Uiso 1 1 calc R U . . .
C63 C 0.6669(9) 0.1566(2) 0.5777(8) 0.0991(19) Uani 1 1 d . . . . .
H63A H 0.779684 0.165255 0.590063 0.119 Uiso 1 1 calc R U . . .
H63B H 0.666167 0.127855 0.584758 0.119 Uiso 1 1 calc R U . . .
C64 C 0.5892(8) 0.1734(3) 0.6909(7) 0.117(3) Uani 1 1 d . . . . .
H64A H 0.647551 0.165412 0.783745 0.175 Uiso 1 1 calc R U . . .
H64B H 0.478534 0.164167 0.680250 0.175 Uiso 1 1 calc R U . . .
H64C H 0.590018 0.201814 0.683848 0.175 Uiso 1 1 calc R U . . .
H1 H 0.331(5) 0.2779(12) 0.197(3) 0.046(10) Uiso 1 1 d D . . . .
H5A H 0.671(4) 0.5370(8) -0.164(4) 0.037(9) Uiso 1 1 d D . . . .
H3 H 0.463(3) 0.4370(9) 0.482(3) 0.025(7) Uiso 1 1 d D . . . .
H2 H 0.649(4) 0.4195(7) 0.322(3) 0.025(7) Uiso 1 1 d D . . . .
H6A H 0.860(4) 0.5209(12) 0.074(4) 0.047(10) Uiso 1 1 d D . . . .
H4A H 1.009(5) 0.6719(13) -0.202(3) 0.054(11) Uiso 1 1 d D . . . .


_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
Cl00 C30 1.746(4) . ?
Cl1 C60 1.745(4) . ?
O2 C31 1.236(3) . ?
O1 C1 1.229(3) . ?
N2 C10 1.375(3) . ?
N2 C16 1.377(3) . ?
N2 H2 0.90(2) . ?
N6 C31 1.354(3) . ?
N6 C38 1.486(3) . ?
N6 H6A 0.89(2) . ?
N5 C40 1.381(3) . ?
N5 C46 1.372(4) . ?
N5 H5A 0.89(2) . ?
N3 C1 1.349(3) . ?
N3 C8 1.488(3) . ?
N3 H3 0.91(2) . ?
N4 C42 1.393(3) . ?
N4 C54 1.448(4) . ?
N4 H4A 0.91(3) . ?
N1 C12 1.382(3) . ?
N1 C24 1.449(3) . ?
N1 H1 0.91(2) . ?
C9 C10 1.412(3) . ?
C9 C8 1.529(3) . ?
C9 C14 1.387(3) . ?
C12 C11 1.417(4) . ?
C12 C13 1.388(4) . ?
C10 C11 1.409(3) . ?
C11 C15 1.434(4) . ?
C31 C32 1.497(3) . ?
C39 C40 1.406(3) . ?
C39 C44 1.388(4) . ?
C39 C38 1.531(3) . ?
C2 C1 1.501(4) . ?
C2 C3 1.397(4) . ?
C2 C7 1.392(4) . ?
C40 C41 1.413(3) . ?
C41 C42 1.409(4) . ?
C41 C45 1.434(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.406(4) . ?
C17 C8 1.546(3) . ?
C17 C18 1.392(4) . ?
C17 C22 1.397(4) . ?
C32 C33 1.391(4) . ?
C32 C37 1.394(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C8 1.534(3) . ?
C25 C24 1.516(4) . ?
C25 C26 1.386(4) . ?
C25 C30 1.382(4) . ?
C42 C43 1.382(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.385(4) . ?
C48 C49 1.395(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(4) . ?
C43 H43 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.396(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C55 C56 1.398(4) . ?
C55 C54 1.502(4) . ?
C55 C60 1.394(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.403(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.360(4) . ?
C13 H13 0.9500 . ?
C47 C38 1.540(4) . ?
C47 C52 1.400(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.384(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.380(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(4) . ?
C20 H20 0.9500 . ?
C38 C53 1.536(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(5) . ?
C15 H15 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C36 1.391(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.356(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.381(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.381(5) . ?
C50 C51 1.382(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C46 H46 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.382(4) . ?
C49 H49 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.391(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.391(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.379(6) . ?
C35 H35 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.371(6) . ?
C6 H6 0.9500 . ?
C30 C29 1.387(5) . ?
O4 C61 1.288(7) . ?
O4 C63 1.470(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(5) . ?
C60 C59 1.383(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(6) . ?
C52 H52 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.376(6) . ?
C28 H28 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.381(6) . ?
C58 H58 0.9500 . ?
O3 C61 1.198(6) . ?
C61 C62 1.551(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.473(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
C10 N2 C16 108.9(2) . . ?
C10 N2 H2 131(2) . . ?
C16 N2 H2 120(2) . . ?
C31 N6 C38 128.0(2) . . ?
C31 N6 H6A 119(3) . . ?
C38 N6 H6A 113(3) . . ?
C40 N5 H5A 130(2) . . ?
C46 N5 C40 109.4(2) . . ?
C46 N5 H5A 120(2) . . ?
C1 N3 C8 129.0(2) . . ?
C1 N3 H3 117(2) . . ?
C8 N3 H3 114(2) . . ?
C42 N4 C54 122.0(2) . . ?
C42 N4 H4A 113(3) . . ?
C54 N4 H4A 115(3) . . ?
C12 N1 C24 121.2(2) . . ?
C12 N1 H1 120(3) . . ?
C24 N1 H1 115(3) . . ?
C10 C9 C8 121.6(2) . . ?
C14 C9 C10 115.1(2) . . ?
C14 C9 C8 123.3(2) . . ?
N1 C12 C11 119.2(2) . . ?
N1 C12 C13 123.6(2) . . ?
C13 C12 C11 117.2(2) . . ?
N2 C10 C9 129.6(2) . . ?
N2 C10 C11 107.4(2) . . ?
C11 C10 C9 123.0(2) . . ?
C12 C11 C15 132.8(2) . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 C15 107.1(2) . . ?
O2 C31 N6 123.4(2) . . ?
O2 C31 C32 121.1(2) . . ?
N6 C31 C32 115.5(2) . . ?
C40 C39 C38 121.5(2) . . ?
C44 C39 C40 114.7(2) . . ?
C44 C39 C38 123.8(2) . . ?
C3 C2 C1 123.6(2) . . ?
C7 C2 C1 117.2(2) . . ?
C7 C2 C3 119.2(3) . . ?
N5 C40 C39 130.2(2) . . ?
N5 C40 C41 106.5(2) . . ?
C39 C40 C41 123.3(2) . . ?
C40 C41 C45 107.3(2) . . ?
C42 C41 C40 119.8(2) . . ?
C42 C41 C45 132.8(2) . . ?
C39 C44 H44 118.4 . . ?
C39 C44 C43 123.3(2) . . ?
C43 C44 H44 118.4 . . ?
O1 C1 N3 123.2(2) . . ?
O1 C1 C2 121.2(2) . . ?
N3 C1 C2 115.6(2) . . ?
C18 C17 C8 119.2(2) . . ?
C18 C17 C22 118.7(2) . . ?
C22 C17 C8 121.9(2) . . ?
C33 C32 C31 123.0(2) . . ?
C33 C32 C37 119.3(2) . . ?
C37 C32 C31 117.7(2) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C23 H23A 109.5 . . ?
C8 C23 H23B 109.5 . . ?
C8 C23 H23C 109.5 . . ?
N3 C8 C9 104.79(18) . . ?
N3 C8 C17 110.97(19) . . ?
N3 C8 C23 110.43(19) . . ?
C9 C8 C17 111.08(19) . . ?
C9 C8 C23 111.6(2) . . ?
C23 C8 C17 107.99(19) . . ?
C26 C25 C24 121.3(3) . . ?
C30 C25 C24 121.7(3) . . ?
C30 C25 C26 117.0(3) . . ?
N4 C42 C41 118.5(2) . . ?
C43 C42 N4 123.9(2) . . ?
C43 C42 C41 117.5(2) . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.5(3) . . ?
C49 C48 H48 119.8 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C44 C43 H43 119.3 . . ?
C42 C43 C44 121.3(2) . . ?
C42 C43 H43 119.3 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
N1 C24 C25 114.4(2) . . ?
N1 C24 H24A 108.7 . . ?
N1 C24 H24B 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C56 C55 C54 123.1(3) . . ?
C60 C55 C56 116.1(3) . . ?
C60 C55 C54 120.8(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C9 C14 H14 118.4 . . ?
C9 C14 C13 123.2(2) . . ?
C13 C14 H14 118.4 . . ?
N2 C16 H16 125.0 . . ?
C15 C16 N2 110.0(2) . . ?
C15 C16 H16 125.0 . . ?
C12 C13 C14 121.5(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C48 C47 C38 123.8(2) . . ?
C48 C47 C52 118.1(3) . . ?
C52 C47 C38 118.1(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3A 119.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
N6 C38 C39 104.83(19) . . ?
N6 C38 C47 111.4(2) . . ?
N6 C38 C53 110.3(2) . . ?
C39 C38 C47 110.0(2) . . ?
C39 C38 C53 112.1(2) . . ?
C53 C38 C47 108.2(2) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.7(3) . . ?
C57 C56 H56 119.2 . . ?
C11 C15 H15 126.7 . . ?
C16 C15 C11 106.6(2) . . ?
C16 C15 H15 126.7 . . ?
C38 C53 H53A 109.5 . . ?
C38 C53 H53B 109.5 . . ?
C38 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C41 C45 H45 126.6 . . ?
C46 C45 C41 106.8(2) . . ?
C46 C45 H45 126.6 . . ?
C37 C36 H36 120.1 . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H36 120.1 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.3(3) . . ?
C51 C50 H50 120.4 . . ?
N4 C54 C55 115.2(2) . . ?
N4 C54 H54A 108.5 . . ?
N4 C54 H54B 108.5 . . ?
C55 C54 H54A 108.5 . . ?
C55 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
N5 C46 H46 125.0 . . ?
C45 C46 N5 109.9(2) . . ?
C45 C46 H46 125.0 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.8 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.9(3) . . ?
C50 C49 H49 119.6 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 H7 120.0 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.3(3) . . ?
C58 C57 H57 119.8 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C25 C30 Cl00 119.7(3) . . ?
C25 C30 C29 122.4(3) . . ?
C29 C30 Cl00 118.0(3) . . ?
C61 O4 C63 119.1(5) . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C55 C60 Cl1 119.3(3) . . ?
C59 C60 Cl1 117.8(3) . . ?
C59 C60 C55 122.9(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.3(3) . . ?
C51 C52 H52 119.4 . . ?
C30 C29 H29 120.3 . . ?
C28 C29 C30 119.4(4) . . ?
C28 C29 H29 120.3 . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C60 C59 H59 120.4 . . ?
C58 C59 C60 119.3(3) . . ?
C58 C59 H59 120.4 . . ?
C57 C58 C59 119.7(3) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
O4 C61 C62 112.8(5) . . ?
O3 C61 O4 124.1(6) . . ?
O3 C61 C62 123.1(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O4 C63 H63A 109.5 . . ?
O4 C63 H63B 109.5 . . ?
O4 C63 C64 110.8(5) . . ?
H63A C63 H63B 108.1 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
Cl00 C30 C29 C28 -178.3(3) . . . . ?
Cl1 C60 C59 C58 -178.9(3) . . . . ?
O2 C31 C32 C33 143.7(3) . . . . ?
O2 C31 C32 C37 -34.4(4) . . . . ?
N2 C10 C11 C12 179.3(2) . . . . ?
N2 C10 C11 C15 0.9(3) . . . . ?
N2 C16 C15 C11 0.5(3) . . . . ?
N6 C31 C32 C33 -35.1(3) . . . . ?
N6 C31 C32 C37 146.8(2) . . . . ?
N5 C40 C41 C42 179.9(2) . . . . ?
N5 C40 C41 C45 0.8(3) . . . . ?
N4 C42 C43 C44 174.5(3) . . . . ?
N1 C12 C11 C10 -177.1(2) . . . . ?
N1 C12 C11 C15 0.7(5) . . . . ?
N1 C12 C13 C14 175.7(3) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C9 C10 C11 C15 -177.5(2) . . . . ?
C9 C14 C13 C12 1.8(4) . . . . ?
C12 N1 C24 C25 66.5(4) . . . . ?
C12 C11 C15 C16 -178.9(3) . . . . ?
C10 N2 C16 C15 0.1(3) . . . . ?
C10 C9 C8 N3 60.1(3) . . . . ?
C10 C9 C8 C17 -59.8(3) . . . . ?
C10 C9 C8 C23 179.6(2) . . . . ?
C10 C9 C14 C13 -0.6(4) . . . . ?
C10 C11 C15 C16 -0.9(3) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
C31 N6 C38 C39 163.9(2) . . . . ?
C31 N6 C38 C47 -77.2(3) . . . . ?
C31 N6 C38 C53 43.1(3) . . . . ?
C31 C32 C33 C34 -176.9(3) . . . . ?
C31 C32 C37 C36 179.1(3) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C39 C40 C41 C45 -179.5(2) . . . . ?
C39 C44 C43 C42 0.6(4) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C2 C7 C6 C5 -1.7(5) . . . . ?
C40 N5 C46 C45 0.6(4) . . . . ?
C40 C39 C44 C43 1.2(4) . . . . ?
C40 C39 C38 N6 63.2(3) . . . . ?
C40 C39 C38 C47 -56.7(3) . . . . ?
C40 C39 C38 C53 -177.2(2) . . . . ?
C40 C41 C42 N4 -174.8(2) . . . . ?
C40 C41 C42 C43 2.3(4) . . . . ?
C40 C41 C45 C46 -0.5(3) . . . . ?
C41 C42 C43 C44 -2.4(4) . . . . ?
C41 C45 C46 N5 0.0(4) . . . . ?
C44 C39 C40 N5 178.3(3) . . . . ?
C44 C39 C40 C41 -1.3(4) . . . . ?
C44 C39 C38 N6 -116.1(3) . . . . ?
C44 C39 C38 C47 124.0(3) . . . . ?
C44 C39 C38 C53 3.5(3) . . . . ?
C1 N3 C8 C9 159.7(2) . . . . ?
C1 N3 C8 C17 -80.3(3) . . . . ?
C1 N3 C8 C23 39.4(3) . . . . ?
C1 C2 C3 C4 178.3(3) . . . . ?
C1 C2 C7 C6 -177.5(3) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C17 C22 C21 C20 0.6(4) . . . . ?
C32 C33 C34 C35 -2.3(5) . . . . ?
C32 C37 C36 C35 -1.8(5) . . . . ?
C8 N3 C1 O1 5.7(4) . . . . ?
C8 N3 C1 C2 -173.4(2) . . . . ?
C8 C9 C10 N2 1.0(4) . . . . ?
C8 C9 C10 C11 179.1(2) . . . . ?
C8 C9 C14 C13 179.6(2) . . . . ?
C8 C17 C18 C19 -175.7(2) . . . . ?
C8 C17 C22 C21 174.9(2) . . . . ?
C25 C26 C27 C28 1.6(6) . . . . ?
C25 C30 C29 C28 2.6(6) . . . . ?
C42 N4 C54 C55 -81.3(3) . . . . ?
C42 C41 C45 C46 -179.4(3) . . . . ?
C48 C47 C38 N6 15.8(3) . . . . ?
C48 C47 C38 C39 131.6(3) . . . . ?
C48 C47 C38 C53 -105.7(3) . . . . ?
C48 C47 C52 C51 0.5(5) . . . . ?
C18 C17 C8 N3 -151.8(2) . . . . ?
C18 C17 C8 C9 -35.7(3) . . . . ?
C18 C17 C8 C23 87.0(3) . . . . ?
C18 C17 C22 C21 -0.9(4) . . . . ?
C18 C19 C20 C21 -1.0(4) . . . . ?
C22 C17 C8 N3 32.3(3) . . . . ?
C22 C17 C8 C9 148.5(2) . . . . ?
C22 C17 C8 C23 -88.9(3) . . . . ?
C22 C17 C18 C19 0.3(4) . . . . ?
C22 C21 C20 C19 0.4(4) . . . . ?
C24 N1 C12 C11 -174.2(2) . . . . ?
C24 N1 C12 C13 8.4(4) . . . . ?
C24 C25 C26 C27 -179.8(3) . . . . ?
C24 C25 C30 Cl00 -1.4(4) . . . . ?
C24 C25 C30 C29 177.7(3) . . . . ?
C55 C56 C57 C58 1.0(5) . . . . ?
C55 C60 C59 C58 2.0(6) . . . . ?
C14 C9 C10 N2 -178.8(2) . . . . ?
C14 C9 C10 C11 -0.7(4) . . . . ?
C14 C9 C8 N3 -120.1(2) . . . . ?
C14 C9 C8 C17 120.0(3) . . . . ?
C14 C9 C8 C23 -0.6(3) . . . . ?
C16 N2 C10 C9 177.7(3) . . . . ?
C16 N2 C10 C11 -0.6(3) . . . . ?
C13 C12 C11 C10 0.4(4) . . . . ?
C13 C12 C11 C15 178.2(3) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C3 C2 C1 O1 162.3(3) . . . . ?
C3 C2 C1 N3 -18.6(4) . . . . ?
C3 C2 C7 C6 1.8(4) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C33 C32 C37 C36 1.0(4) . . . . ?
C33 C34 C35 C36 1.5(5) . . . . ?
C38 N6 C31 O2 2.3(4) . . . . ?
C38 N6 C31 C32 -178.9(2) . . . . ?
C38 C39 C40 N5 -1.0(4) . . . . ?
C38 C39 C40 C41 179.4(2) . . . . ?
C38 C39 C44 C43 -179.5(2) . . . . ?
C38 C47 C52 C51 -178.6(3) . . . . ?
C56 C55 C54 N4 12.2(4) . . . . ?
C56 C55 C60 Cl1 179.3(2) . . . . ?
C56 C55 C60 C59 -1.7(5) . . . . ?
C56 C57 C58 C59 -0.6(5) . . . . ?
C37 C32 C33 C34 1.1(4) . . . . ?
C37 C36 C35 C34 0.6(5) . . . . ?
C45 C41 C42 N4 4.0(5) . . . . ?
C45 C41 C42 C43 -179.0(3) . . . . ?
C50 C51 C52 C47 0.1(6) . . . . ?
C54 N4 C42 C41 -169.0(2) . . . . ?
C54 N4 C42 C43 14.2(4) . . . . ?
C54 C55 C56 C57 178.8(3) . . . . ?
C54 C55 C60 Cl1 0.6(4) . . . . ?
C54 C55 C60 C59 179.6(3) . . . . ?
C46 N5 C40 C39 179.5(3) . . . . ?
C46 N5 C40 C41 -0.9(3) . . . . ?
C49 C48 C47 C38 178.5(3) . . . . ?
C49 C48 C47 C52 -0.5(4) . . . . ?
C49 C50 C51 C52 -0.7(6) . . . . ?
C26 C25 C24 N1 24.4(4) . . . . ?
C26 C25 C30 Cl00 178.6(2) . . . . ?
C26 C25 C30 C29 -2.3(5) . . . . ?
C26 C27 C28 C29 -1.3(6) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C7 C2 C1 O1 -18.3(4) . . . . ?
C7 C2 C1 N3 160.8(2) . . . . ?
C7 C2 C3 C4 -1.0(4) . . . . ?
C30 C25 C24 N1 -155.6(3) . . . . ?
C30 C25 C26 C27 0.2(5) . . . . ?
C30 C29 C28 C27 -0.7(6) . . . . ?
C51 C50 C49 C48 0.7(5) . . . . ?
C60 C55 C56 C57 0.2(4) . . . . ?
C60 C55 C54 N4 -169.2(3) . . . . ?
C60 C59 C58 C57 -0.8(6) . . . . ?
C52 C47 C38 N6 -165.3(2) . . . . ?
C52 C47 C38 C39 -49.4(3) . . . . ?
C52 C47 C38 C53 73.3(3) . . . . ?
C61 O4 C63 C64 159.5(6) . . . . ?
C63 O4 C61 O3 -4.2(9) . . . . ?
C63 O4 C61 C62 176.4(6) . . . . ?

_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 1.355
_oxdiff_exptl_absorpt_empirical_full_min 0.808
