# Electronic Supplementary Material (ESI) for ChemComm.
# 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_211228yyo_auto
_database_code_depnum_ccdc_archive 'CCDC 2343575'
loop_
_audit_author_name
_audit_author_address
'Ken-ichi Yamada'
;Tokushima University
Japan
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;
_audit_creation_date             2022-01-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H39 N O8'
_chemical_formula_sum            'C38 H39 N O8'
_chemical_formula_weight         637.70
_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'
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.7775(2)
_cell_length_b                   19.6476(4)
_cell_length_c                   22.0751(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3373.28(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20341
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.9640
_cell_measurement_theta_min      2.0310
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24441
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.267
_diffrn_reflns_theta_min         3.011
_diffrn_ambient_temperature      93.0
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -38.00   0.50    0.50    --    5.00  60.00  30.00   92
  2  ω    -84.00 -26.00   0.50    0.50    --    5.00  50.00 150.00  116
  3  ω   -136.00  43.00   0.50    0.50    --  -46.70  19.00 179.76  358
  4  ω   -136.00 -37.00   0.50    0.50    --  -46.70  60.00   0.00  198
  5  ω   -187.00 -35.00   0.50    0.50    --  -97.40  57.00  20.04  304
  6  ω   -187.00  -8.00   0.50    0.50    --  -97.40  41.00  -8.30  358
  7  ω   -109.00 -40.00   0.50    0.50    --  -97.40  59.00  -0.00  138
  8  ω   -130.00 -20.00   0.50    0.50    --  -97.40  47.00 160.65  220
  9  ω   -118.00 -92.00   0.50    0.50    --  -97.40  60.00 177.99   52
 10  ω    -82.00 -50.00   0.50    0.50    --  -97.40  60.00 177.99   64
 11  ω    -73.00 -19.00   0.50    0.50    --  -97.40  47.00  10.45  108
 12  ω   -187.00-150.00   0.50    0.50    --  -97.40  59.00  -0.00   74
 13  ω   -155.00  -9.00   0.50    0.50    --  -97.40  45.00  90.65  292
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                6011
_reflns_number_total             6500
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2394 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(9)
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6500
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.098
_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)+(0.0489P)²+0.9781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1048
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C015 \\sim C019 \\sim C01B \\sim C016 \\sim C01A \\sim C017 \\sim C018: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C01C \\sim C3 \\sim C5 \\sim C0 \\sim C4 \\sim C1 \\sim C2: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
2. Rigid body (RIGU) restrains
 C015, C019, C01B, C016, C01A, C017, C018
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C01C, C3, C5, C0, C4, C1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C01C)=Sof(H01G)=Sof(H01H)=Sof(C3)=Sof(H3)=Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1)=
 Sof(C0)=Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=1-FVAR(1)
 Sof(C015)=Sof(C017)=Sof(H017)=Sof(C019)=Sof(H019)=Sof(C016)=Sof(H016)=
 Sof(C01A)=Sof(H01D)=Sof(C018)=Sof(H018)=Sof(C01B)=Sof(H01E)=Sof(H01F)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00E(H00E), C00M(H00M), C00N(H00N)
4.b Secondary CH2 refined with riding coordinates:
 C00G(H00B,H00D), C00I(H00F,H00G), C00O(H00I,H00J), C01B(H01E,H01F), C01C(H01G,
 H01H)
4.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011),
 C012(H012), C013(H013), C014(H014), C017(H017), C019(H019), C016(H016),
 C01A(H01D), C018(H018), C3(H3), C2(H2), C1(H1), C5(H5), C4(H4)
4.d Idealised Me refined as rotating group:
 C00T(H00K,H00L,H00O), C010(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.7787(2) 0.41501(8) 0.64749(8) 0.0287(4) Uani 1 1 d . . . . .
O002 O 0.7230(2) 0.54920(8) 0.63361(8) 0.0298(4) Uani 1 1 d . . . . .
O003 O 0.6157(2) 0.35363(9) 0.74794(8) 0.0309(4) Uani 1 1 d . . . . .
O004 O 0.4517(2) 0.56373(8) 0.71875(8) 0.0315(4) Uani 1 1 d . . . . .
O005 O 0.9944(2) 0.39627(9) 0.83839(8) 0.0339(4) Uani 1 1 d . . . . .
O006 O 0.4455(3) 0.32396(11) 0.82631(9) 0.0444(5) Uani 1 1 d . . . . .
O007 O 0.6520(2) 0.52200(10) 0.81924(9) 0.0385(5) Uani 1 1 d . . . . .
O008 O 1.1786(3) 0.47906(10) 0.86784(9) 0.0459(5) Uani 1 1 d . . . . .
N009 N 1.0030(3) 0.42679(11) 0.77870(9) 0.0299(5) Uani 1 1 d . . . . .
C00A C 0.8487(3) 0.46015(12) 0.69149(11) 0.0267(5) Uani 1 1 d . . . . .
H00A H 0.967315 0.474081 0.679124 0.032 Uiso 1 1 calc R U . . .
C00B C 0.7546(3) 0.64412(13) 0.56705(12) 0.0295(5) Uani 1 1 d . . . . .
C00C C 0.7315(3) 0.52273(12) 0.69339(11) 0.0261(5) Uani 1 1 d . . . . .
H00C H 0.783530 0.557724 0.720698 0.031 Uiso 1 1 calc R U . . .
C00D C 0.8538(3) 0.42836(12) 0.75420(11) 0.0266(5) Uani 1 1 d . . . . .
C00E C 0.5543(3) 0.50325(12) 0.71756(12) 0.0277(5) Uani 1 1 d . . . . .
H00E H 0.500332 0.469120 0.689862 0.033 Uiso 1 1 calc R U . . .
C00F C 0.5045(3) 0.31126(14) 0.77689(12) 0.0334(6) Uani 1 1 d . . . . .
C00G C 0.7178(4) 0.62161(12) 0.63067(12) 0.0316(5) Uani 1 1 d . . . . .
H00B H 0.804351 0.641118 0.658586 0.038 Uiso 1 1 calc R U . . .
H00D H 0.602858 0.638056 0.643253 0.038 Uiso 1 1 calc R U . . .
C00H C 0.6946(4) 0.70699(13) 0.54769(12) 0.0345(6) Uani 1 1 d . . . . .
H00H H 0.629107 0.734420 0.574572 0.041 Uiso 1 1 calc R U . . .
C00I C 0.8913(4) 0.35985(13) 0.63143(13) 0.0339(6) Uani 1 1 d . . . . .
H00F H 0.830995 0.329188 0.602890 0.041 Uiso 1 1 calc R U . . .
H00G H 0.919120 0.333341 0.668284 0.041 Uiso 1 1 calc R U . . .
C00J C 1.0555(3) 0.38396(14) 0.60276(12) 0.0330(6) Uani 1 1 d . . . . .
C00K C 1.1047(3) 0.42683(14) 0.87833(12) 0.0340(6) Uani 1 1 d . . . . .
C00L C 0.1770(3) 0.61607(12) 0.71380(12) 0.0305(5) Uani 1 1 d . . . . .
C00M C 0.5683(3) 0.47325(13) 0.78119(12) 0.0306(5) Uani 1 1 d . . . . .
H00M H 0.451526 0.462275 0.797396 0.037 Uiso 1 1 calc R U . . .
C00N C 0.6842(3) 0.40980(12) 0.78313(12) 0.0292(5) Uani 1 1 d . . . . .
H00N H 0.702862 0.395246 0.826034 0.035 Uiso 1 1 calc R U . . .
C00O C 0.2737(3) 0.55045(13) 0.70615(13) 0.0343(6) Uani 1 1 d . . . . .
H00I H 0.228632 0.515658 0.734434 0.041 Uiso 1 1 calc R U . . .
H00J H 0.260263 0.533293 0.664250 0.041 Uiso 1 1 calc R U . . .
C00P C 0.0903(3) 0.62977(13) 0.76764(13) 0.0340(6) Uani 1 1 d . . . . .
H00P H 0.090541 0.597040 0.799321 0.041 Uiso 1 1 calc R U . . .
C00Q C 0.0031(4) 0.73892(14) 0.72932(13) 0.0356(6) Uani 1 1 d . . . . .
H00Q H -0.056185 0.780784 0.734567 0.043 Uiso 1 1 calc R U . . .
C00R C 0.1759(3) 0.66457(14) 0.66794(13) 0.0358(6) Uani 1 1 d . . . . .
H00R H 0.234888 0.655761 0.631088 0.043 Uiso 1 1 calc R U . . .
C00S C 0.0032(4) 0.69120(14) 0.77537(13) 0.0375(6) Uani 1 1 d . . . . .
H00S H -0.055815 0.700240 0.812172 0.045 Uiso 1 1 calc R U . . .
C00T C 0.4722(4) 0.24918(14) 0.73981(14) 0.0393(7) Uani 1 1 d . . . . .
H00K H 0.449473 0.262427 0.697768 0.059 Uiso 1 1 calc R U . . .
H00L H 0.372463 0.224766 0.756042 0.059 Uiso 1 1 calc R U . . .
H00O H 0.573459 0.219533 0.741241 0.059 Uiso 1 1 calc R U . . .
C00U C 0.8523(4) 0.60530(16) 0.52755(13) 0.0421(7) Uani 1 1 d . . . . .
H00U H 0.895996 0.562417 0.540160 0.050 Uiso 1 1 calc R U . . .
C00V C 0.7291(4) 0.73042(14) 0.48953(13) 0.0393(6) Uani 1 1 d . . . . .
H00V H 0.686738 0.773484 0.476880 0.047 Uiso 1 1 calc R U . . .
C00W C 0.0890(3) 0.72593(14) 0.67554(13) 0.0352(6) Uani 1 1 d . . . . .
H00W H 0.088541 0.758790 0.643967 0.042 Uiso 1 1 calc R U . . .
C00X C 0.8243(4) 0.69137(16) 0.45035(13) 0.0391(6) Uani 1 1 d . . . . .
H00X H 0.846969 0.707151 0.410462 0.047 Uiso 1 1 calc R U . . .
C00Y C 1.0496(4) 0.41990(16) 0.54864(13) 0.0424(7) Uani 1 1 d . . . . .
H00Y H 0.942379 0.428495 0.529507 0.051 Uiso 1 1 calc R U . . .
C00Z C 1.2136(4) 0.37064(16) 0.62971(15) 0.0456(8) Uani 1 1 d . . . . .
H00Z H 1.217362 0.345996 0.666714 0.055 Uiso 1 1 calc R U . . .
C010 C 1.1119(4) 0.38634(16) 0.93564(14) 0.0450(7) Uani 1 1 d . . . . .
H01A H 0.995566 0.381380 0.952149 0.067 Uiso 1 1 calc R U . . .
H01B H 1.184739 0.409882 0.965182 0.067 Uiso 1 1 calc R U . . .
H01C H 1.159944 0.341237 0.927151 0.067 Uiso 1 1 calc R U . . .
C011 C 1.3637(4) 0.3924(2) 0.60387(18) 0.0595(10) Uani 1 1 d . . . . .
H011 H 1.470902 0.381764 0.622179 0.071 Uiso 1 1 calc R U . . .
C012 C 0.8868(4) 0.62925(17) 0.46907(14) 0.0445(7) Uani 1 1 d . . . . .
H012 H 0.953707 0.602465 0.442100 0.053 Uiso 1 1 calc R U . . .
C013 C 1.3586(5) 0.4299(2) 0.5512(2) 0.0682(12) Uani 1 1 d . . . . .
H013 H 1.462271 0.446775 0.534086 0.082 Uiso 1 1 calc R U . . .
C014 C 1.2011(5) 0.4432(2) 0.52257(17) 0.0606(9) Uani 1 1 d . . . . .
H014 H 1.198039 0.468050 0.485654 0.073 Uiso 1 1 calc R U . . .
C015 C 0.6348(15) 0.6092(5) 0.8928(5) 0.043(2) Uani 0.620(12) 1 d . U P A 1
C017 C 0.806(2) 0.6038(7) 0.9078(5) 0.056(3) Uani 0.620(12) 1 d . U P A 1
H017 H 0.867023 0.563778 0.896506 0.067 Uiso 0.620(12) 1 calc R U P A 1
C019 C 0.895(2) 0.6557(8) 0.9393(7) 0.069(4) Uani 0.620(12) 1 d . U P A 1
H019 H 1.011543 0.650296 0.950887 0.083 Uiso 0.620(12) 1 calc R U P A 1
C016 C 0.805(2) 0.7146(10) 0.9529(9) 0.079(5) Uani 0.620(12) 1 d . U P A 1
H016 H 0.863271 0.751639 0.971567 0.094 Uiso 0.620(12) 1 calc R U P A 1
C01A C 0.637(3) 0.7199(6) 0.9397(7) 0.078(4) Uani 0.620(12) 1 d . U P A 1
H01D H 0.576493 0.759803 0.951585 0.093 Uiso 0.620(12) 1 calc R U P A 1
C018 C 0.5480(18) 0.6691(6) 0.9093(6) 0.064(3) Uani 0.620(12) 1 d . U P A 1
H018 H 0.429758 0.674753 0.899702 0.076 Uiso 0.620(12) 1 calc R U P A 1
C01B C 0.5369(8) 0.5544(3) 0.8610(3) 0.0466(18) Uani 0.620(12) 1 d . U P A 1
H01E H 0.493170 0.520804 0.890698 0.056 Uiso 0.620(12) 1 calc R U P A 1
H01F H 0.437765 0.574093 0.839064 0.056 Uiso 0.620(12) 1 calc R U P A 1
C01C C 0.6245(14) 0.5247(5) 0.8777(3) 0.041(3) Uani 0.380(12) 1 d . U P A 2
H01G H 0.692124 0.488514 0.897909 0.050 Uiso 0.380(12) 1 calc R U P A 2
H01H H 0.501280 0.515782 0.885788 0.050 Uiso 0.380(12) 1 calc R U P A 2
C3 C 0.751(2) 0.7206(12) 0.9523(12) 0.038(3) Uani 0.380(12) 1 d . U P A 2
H3 H 0.777871 0.762969 0.970788 0.046 Uiso 0.380(12) 1 calc R U P A 2
C2 C 0.587(2) 0.7096(12) 0.9281(11) 0.049(4) Uani 0.380(12) 1 d . U P A 2
H2 H 0.502642 0.744594 0.927784 0.058 Uiso 0.380(12) 1 calc R U P A 2
C1 C 0.551(2) 0.6446(10) 0.9042(8) 0.046(3) Uani 0.380(12) 1 d . U P A 2
H1 H 0.441154 0.635553 0.887474 0.056 Uiso 0.380(12) 1 calc R U P A 2
C0 C 0.674(2) 0.5938(8) 0.9048(7) 0.036(3) Uani 0.380(12) 1 d . U P A 2
C5 C 0.833(2) 0.6046(10) 0.9260(7) 0.040(3) Uani 0.380(12) 1 d . U P A 2
H5 H 0.917477 0.569613 0.925354 0.047 Uiso 0.380(12) 1 calc R U P A 2
C4 C 0.872(3) 0.6699(12) 0.9493(12) 0.045(4) Uani 0.380(12) 1 d . U P A 2
H4 H 0.984863 0.678915 0.963245 0.055 Uiso 0.380(12) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00A 1.424(3) . ?
O001 C00I 1.438(3) . ?
O002 C00C 1.420(3) . ?
O002 C00G 1.425(3) . ?
O003 C00F 1.360(3) . ?
O003 C00N 1.451(3) . ?
O004 C00E 1.432(3) . ?
O004 C00O 1.436(3) . ?
O005 N009 1.449(3) . ?
O005 C00K 1.369(3) . ?
O006 C00F 1.210(3) . ?
O007 C00M 1.430(3) . ?
O007 C01B 1.434(5) . ?
O007 C01C 1.310(8) . ?
O008 C00K 1.199(3) . ?
N009 C00D 1.280(3) . ?
C00A H00A 1.0000 . ?
C00A C00C 1.532(3) . ?
C00A C00D 1.519(3) . ?
C00B C00G 1.500(4) . ?
C00B C00H 1.388(4) . ?
C00B C00U 1.386(4) . ?
C00C H00C 1.0000 . ?
C00C C00E 1.526(3) . ?
C00D C00N 1.510(3) . ?
C00E H00E 1.0000 . ?
C00E C00M 1.527(4) . ?
C00F C00T 1.490(4) . ?
C00G H00B 0.9900 . ?
C00G H00D 0.9900 . ?
C00H H00H 0.9500 . ?
C00H C00V 1.390(4) . ?
C00I H00F 0.9900 . ?
C00I H00G 0.9900 . ?
C00I C00J 1.502(4) . ?
C00J C00Y 1.388(4) . ?
C00J C00Z 1.391(4) . ?
C00K C010 1.496(4) . ?
C00L C00O 1.502(4) . ?
C00L C00P 1.393(4) . ?
C00L C00R 1.390(4) . ?
C00M H00M 1.0000 . ?
C00M C00N 1.539(3) . ?
C00N H00N 1.0000 . ?
C00O H00I 0.9900 . ?
C00O H00J 0.9900 . ?
C00P H00P 0.9500 . ?
C00P C00S 1.394(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.383(4) . ?
C00Q C00W 1.386(4) . ?
C00R H00R 0.9500 . ?
C00R C00W 1.392(4) . ?
C00S H00S 0.9500 . ?
C00T H00K 0.9800 . ?
C00T H00L 0.9800 . ?
C00T H00O 0.9800 . ?
C00U H00U 0.9500 . ?
C00U C012 1.400(4) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.373(4) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C012 1.377(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C014 1.389(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.368(5) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 0.9500 . ?
C011 C013 1.377(6) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C014 1.403(6) . ?
C014 H014 0.9500 . ?
C015 C017 1.378(14) . ?
C015 C018 1.405(11) . ?
C015 C01B 1.494(12) . ?
C017 H017 0.9500 . ?
C017 C019 1.415(16) . ?
C019 H019 0.9500 . ?
C019 C016 1.382(17) . ?
C016 H016 0.9500 . ?
C016 C01A 1.348(19) . ?
C01A H01D 0.9500 . ?
C01A C018 1.386(14) . ?
C018 H018 0.9500 . ?
C01B H01E 0.9900 . ?
C01B H01F 0.9900 . ?
C01C H01G 0.9900 . ?
C01C H01H 0.9900 . ?
C01C C0 1.533(17) . ?
C3 H3 0.9500 . ?
C3 C2 1.40(2) . ?
C3 C4 1.37(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.41(2) . ?
C1 H1 0.9500 . ?
C1 C0 1.378(18) . ?
C0 C5 1.34(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.41(3) . ?
C4 H4 0.9500 . ?

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
C00A O001 C00I 113.89(19) . . ?
C00C O002 C00G 114.16(18) . . ?
C00F O003 C00N 116.6(2) . . ?
C00E O004 C00O 112.54(18) . . ?
C00K O005 N009 112.02(19) . . ?
C00M O007 C01B 113.0(3) . . ?
C01C O007 C00M 122.1(4) . . ?
C00D N009 O005 110.6(2) . . ?
O001 C00A H00A 109.7 . . ?
O001 C00A C00C 106.93(19) . . ?
O001 C00A C00D 112.06(19) . . ?
C00C C00A H00A 109.7 . . ?
C00D C00A H00A 109.7 . . ?
C00D C00A C00C 108.70(19) . . ?
C00H C00B C00G 119.1(2) . . ?
C00U C00B C00G 122.1(2) . . ?
C00U C00B C00H 118.7(3) . . ?
O002 C00C C00A 107.22(19) . . ?
O002 C00C H00C 109.1 . . ?
O002 C00C C00E 112.02(19) . . ?
C00A C00C H00C 109.1 . . ?
C00E C00C C00A 110.23(19) . . ?
C00E C00C H00C 109.1 . . ?
N009 C00D C00A 114.7(2) . . ?
N009 C00D C00N 127.4(2) . . ?
C00N C00D C00A 117.5(2) . . ?
O004 C00E C00C 107.55(19) . . ?
O004 C00E H00E 109.5 . . ?
O004 C00E C00M 110.1(2) . . ?
C00C C00E H00E 109.5 . . ?
C00C C00E C00M 110.7(2) . . ?
C00M C00E H00E 109.5 . . ?
O003 C00F C00T 110.5(2) . . ?
O006 C00F O003 122.6(2) . . ?
O006 C00F C00T 126.9(3) . . ?
O002 C00G C00B 109.4(2) . . ?
O002 C00G H00B 109.8 . . ?
O002 C00G H00D 109.8 . . ?
C00B C00G H00B 109.8 . . ?
C00B C00G H00D 109.8 . . ?
H00B C00G H00D 108.2 . . ?
C00B C00H H00H 119.5 . . ?
C00B C00H C00V 121.0(3) . . ?
C00V C00H H00H 119.5 . . ?
O001 C00I H00F 109.1 . . ?
O001 C00I H00G 109.1 . . ?
O001 C00I C00J 112.6(2) . . ?
H00F C00I H00G 107.8 . . ?
C00J C00I H00F 109.1 . . ?
C00J C00I H00G 109.1 . . ?
C00Y C00J C00I 119.7(2) . . ?
C00Y C00J C00Z 119.5(3) . . ?
C00Z C00J C00I 120.8(3) . . ?
O005 C00K C010 109.6(2) . . ?
O008 C00K O005 123.5(2) . . ?
O008 C00K C010 126.9(3) . . ?
C00P C00L C00O 120.3(2) . . ?
C00R C00L C00O 120.6(2) . . ?
C00R C00L C00P 119.1(2) . . ?
O007 C00M C00E 108.3(2) . . ?
O007 C00M H00M 110.3 . . ?
O007 C00M C00N 105.1(2) . . ?
C00E C00M H00M 110.3 . . ?
C00E C00M C00N 112.3(2) . . ?
C00N C00M H00M 110.3 . . ?
O003 C00N C00D 106.15(19) . . ?
O003 C00N C00M 112.71(19) . . ?
O003 C00N H00N 110.1 . . ?
C00D C00N C00M 107.7(2) . . ?
C00D C00N H00N 110.1 . . ?
C00M C00N H00N 110.1 . . ?
O004 C00O C00L 107.7(2) . . ?
O004 C00O H00I 110.2 . . ?
O004 C00O H00J 110.2 . . ?
C00L C00O H00I 110.2 . . ?
C00L C00O H00J 110.2 . . ?
H00I C00O H00J 108.5 . . ?
C00L C00P H00P 119.8 . . ?
C00L C00P C00S 120.5(2) . . ?
C00S C00P H00P 119.8 . . ?
C00S C00Q H00Q 119.9 . . ?
C00S C00Q C00W 120.3(3) . . ?
C00W C00Q H00Q 119.9 . . ?
C00L C00R H00R 119.7 . . ?
C00L C00R C00W 120.6(3) . . ?
C00W C00R H00R 119.7 . . ?
C00P C00S H00S 120.1 . . ?
C00Q C00S C00P 119.8(3) . . ?
C00Q C00S H00S 120.1 . . ?
C00F C00T H00K 109.5 . . ?
C00F C00T H00L 109.5 . . ?
C00F C00T H00O 109.5 . . ?
H00K C00T H00L 109.5 . . ?
H00K C00T H00O 109.5 . . ?
H00L C00T H00O 109.5 . . ?
C00B C00U H00U 120.0 . . ?
C00B C00U C012 120.0(3) . . ?
C012 C00U H00U 120.0 . . ?
C00H C00V H00V 120.0 . . ?
C00X C00V C00H 120.1(3) . . ?
C00X C00V H00V 120.0 . . ?
C00Q C00W C00R 119.8(3) . . ?
C00Q C00W H00W 120.1 . . ?
C00R C00W H00W 120.1 . . ?
C00V C00X H00X 120.1 . . ?
C00V C00X C012 119.8(3) . . ?
C012 C00X H00X 120.1 . . ?
C00J C00Y H00Y 120.1 . . ?
C00J C00Y C014 119.8(3) . . ?
C014 C00Y H00Y 120.1 . . ?
C00J C00Z H00Z 119.4 . . ?
C011 C00Z C00J 121.1(3) . . ?
C011 C00Z H00Z 119.4 . . ?
C00K C010 H01A 109.5 . . ?
C00K C010 H01B 109.5 . . ?
C00K C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00Z C011 H011 120.2 . . ?
C00Z C011 C013 119.7(3) . . ?
C013 C011 H011 120.2 . . ?
C00U C012 H012 119.8 . . ?
C00X C012 C00U 120.5(3) . . ?
C00X C012 H012 119.8 . . ?
C011 C013 H013 119.8 . . ?
C011 C013 C014 120.3(3) . . ?
C014 C013 H013 119.8 . . ?
C00Y C014 C013 119.5(4) . . ?
C00Y C014 H014 120.2 . . ?
C013 C014 H014 120.2 . . ?
C017 C015 C018 117.9(11) . . ?
C017 C015 C01B 123.3(10) . . ?
C018 C015 C01B 118.7(10) . . ?
C015 C017 H017 118.9 . . ?
C015 C017 C019 122.2(14) . . ?
C019 C017 H017 118.9 . . ?
C017 C019 H019 121.1 . . ?
C016 C019 C017 117.8(16) . . ?
C016 C019 H019 121.1 . . ?
C019 C016 H016 119.8 . . ?
C01A C016 C019 120.5(16) . . ?
C01A C016 H016 119.8 . . ?
C016 C01A H01D 118.9 . . ?
C016 C01A C018 122.2(14) . . ?
C018 C01A H01D 118.9 . . ?
C015 C018 H018 120.4 . . ?
C01A C018 C015 119.3(13) . . ?
C01A C018 H018 120.4 . . ?
O007 C01B C015 107.7(6) . . ?
O007 C01B H01E 110.2 . . ?
O007 C01B H01F 110.2 . . ?
C015 C01B H01E 110.2 . . ?
C015 C01B H01F 110.2 . . ?
H01E C01B H01F 108.5 . . ?
O007 C01C H01G 109.2 . . ?
O007 C01C H01H 109.2 . . ?
O007 C01C C0 112.3(8) . . ?
H01G C01C H01H 107.9 . . ?
C0 C01C H01G 109.2 . . ?
C0 C01C H01H 109.2 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 120(2) . . ?
C3 C2 H2 121.2 . . ?
C3 C2 C1 117.6(16) . . ?
C1 C2 H2 121.2 . . ?
C2 C1 H1 119.4 . . ?
C0 C1 C2 121.1(14) . . ?
C0 C1 H1 119.4 . . ?
C1 C0 C01C 117.7(14) . . ?
C5 C0 C01C 120.4(15) . . ?
C5 C0 C1 121.8(15) . . ?
C0 C5 H5 121.1 . . ?
C0 C5 C4 117.7(18) . . ?
C4 C5 H5 121.1 . . ?
C3 C4 C5 122(2) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00A C00C O002 -56.1(2) . . . . ?
O001 C00A C00C C00E 66.1(2) . . . . ?
O001 C00A C00D N009 123.3(2) . . . . ?
O001 C00A C00D C00N -63.3(3) . . . . ?
O001 C00I C00J C00Y -61.6(3) . . . . ?
O001 C00I C00J C00Z 118.5(3) . . . . ?
O002 C00C C00E O004 -61.2(2) . . . . ?
O002 C00C C00E C00M 178.49(18) . . . . ?
O004 C00E C00M O007 -61.8(2) . . . . ?
O004 C00E C00M C00N -177.43(19) . . . . ?
O005 N009 C00D C00A 179.46(18) . . . . ?
O005 N009 C00D C00N 6.9(3) . . . . ?
O007 C00M C00N O003 178.30(19) . . . . ?
O007 C00M C00N C00D -64.9(2) . . . . ?
O007 C01C C0 C1 87.0(16) . . . . ?
O007 C01C C0 C5 -90.5(15) . . . . ?
N009 O005 C00K O008 11.1(4) . . . . ?
N009 O005 C00K C010 -170.7(2) . . . . ?
N009 C00D C00N O003 -119.2(3) . . . . ?
N009 C00D C00N C00M 119.9(3) . . . . ?
C00A O001 C00I C00J -62.5(3) . . . . ?
C00A C00C C00E O004 179.50(19) . . . . ?
C00A C00C C00E C00M 59.2(3) . . . . ?
C00A C00D C00N O003 68.4(3) . . . . ?
C00A C00D C00N C00M -52.5(3) . . . . ?
C00B C00H C00V C00X -0.3(4) . . . . ?
C00B C00U C012 C00X 0.1(5) . . . . ?
C00C O002 C00G C00B 165.55(19) . . . . ?
C00C C00A C00D N009 -118.7(2) . . . . ?
C00C C00A C00D C00N 54.7(3) . . . . ?
C00C C00E C00M O007 57.0(3) . . . . ?
C00C C00E C00M C00N -58.6(3) . . . . ?
C00D C00A C00C O002 -177.24(18) . . . . ?
C00D C00A C00C C00E -55.1(2) . . . . ?
C00E O004 C00O C00L 175.3(2) . . . . ?
C00E C00M C00N O003 -64.2(3) . . . . ?
C00E C00M C00N C00D 52.6(3) . . . . ?
C00F O003 C00N C00D 154.8(2) . . . . ?
C00F O003 C00N C00M -87.5(3) . . . . ?
C00G O002 C00C C00A -143.0(2) . . . . ?
C00G O002 C00C C00E 95.9(2) . . . . ?
C00G C00B C00H C00V 178.6(3) . . . . ?
C00G C00B C00U C012 -178.4(3) . . . . ?
C00H C00B C00G O002 155.7(2) . . . . ?
C00H C00B C00U C012 -0.9(4) . . . . ?
C00H C00V C00X C012 -0.6(5) . . . . ?
C00I O001 C00A C00C 168.37(19) . . . . ?
C00I O001 C00A C00D -72.6(3) . . . . ?
C00I C00J C00Y C014 178.9(3) . . . . ?
C00I C00J C00Z C011 180.0(3) . . . . ?
C00J C00Y C014 C013 0.3(5) . . . . ?
C00J C00Z C011 C013 1.9(5) . . . . ?
C00K O005 N009 C00D -143.5(2) . . . . ?
C00L C00P C00S C00Q -0.1(4) . . . . ?
C00L C00R C00W C00Q 0.1(4) . . . . ?
C00M O007 C01B C015 -173.6(5) . . . . ?
C00M O007 C01C C0 -159.6(8) . . . . ?
C00N O003 C00F O006 10.2(4) . . . . ?
C00N O003 C00F C00T -168.8(2) . . . . ?
C00O O004 C00E C00C 146.3(2) . . . . ?
C00O O004 C00E C00M -93.0(2) . . . . ?
C00O C00L C00P C00S 178.7(2) . . . . ?
C00O C00L C00R C00W -178.8(2) . . . . ?
C00P C00L C00O O004 -97.9(3) . . . . ?
C00P C00L C00R C00W -0.2(4) . . . . ?
C00R C00L C00O O004 80.7(3) . . . . ?
C00R C00L C00P C00S 0.2(4) . . . . ?
C00S C00Q C00W C00R -0.1(4) . . . . ?
C00U C00B C00G O002 -26.8(4) . . . . ?
C00U C00B C00H C00V 1.0(4) . . . . ?
C00V C00X C012 C00U 0.7(5) . . . . ?
C00W C00Q C00S C00P 0.0(4) . . . . ?
C00Y C00J C00Z C011 0.1(4) . . . . ?
C00Z C00J C00Y C014 -1.2(4) . . . . ?
C00Z C011 C013 C014 -2.8(5) . . . . ?
C011 C013 C014 C00Y 1.7(5) . . . . ?
C015 C017 C019 C016 -3(2) . . . . ?
C017 C015 C018 C01A -0.1(17) . . . . ?
C017 C015 C01B O007 -35.1(11) . . . . ?
C017 C019 C016 C01A 4(2) . . . . ?
C019 C016 C01A C018 -4(2) . . . . ?
C016 C01A C018 C015 2(2) . . . . ?
C018 C015 C017 C019 0.8(17) . . . . ?
C018 C015 C01B O007 145.9(9) . . . . ?
C01B O007 C00M C00E 106.8(4) . . . . ?
C01B O007 C00M C00N -132.9(4) . . . . ?
C01B C015 C017 C019 -178.3(12) . . . . ?
C01B C015 C018 C01A 179.0(10) . . . . ?
C01C O007 C00M C00E 152.4(7) . . . . ?
C01C O007 C00M C00N -87.4(7) . . . . ?
C01C C0 C5 C4 178.8(17) . . . . ?
C3 C2 C1 C0 0(3) . . . . ?
C2 C3 C4 C5 -4(4) . . . . ?
C2 C1 C0 C01C -179.8(16) . . . . ?
C2 C1 C0 C5 -2(3) . . . . ?
C1 C0 C5 C4 1(2) . . . . ?
C0 C5 C4 C3 2(3) . . . . ?
C4 C3 C2 C1 3(3) . . . . ?

_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
;
####################################################################### 
# 
# 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_220324yy2_auto
_database_code_depnum_ccdc_archive 'CCDC 2343576'
loop_
_audit_author_name
_audit_author_address
'Ken-ichi Yamada'
;Tokushima University
Japan
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C50 H37 N O13'
_chemical_formula_sum            'C51 H39 Cl2 N O13'
_chemical_formula_weight         944.73
_chemical_absolute_configuration syn
_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                   10.82580(10)
_cell_length_b                   13.1828(2)
_cell_length_c                   15.3126(2)
_cell_angle_alpha                90
_cell_angle_beta                 79.3630(10)
_cell_angle_gamma                90
_cell_volume                     2147.78(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    43309
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.7440
_cell_measurement_theta_min      2.9350
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    1.976
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55436
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.883
_diffrn_reflns_theta_min         2.936
_diffrn_ambient_temperature      93.00
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  94.00   0.50    0.64    --    5.00  31.00 174.32  356
  2  ω   -109.00  69.00   0.50    0.64    --  -20.00  40.00 171.25  356
  3  ω   -109.00  69.00   0.50    0.64    --  -20.00  40.00 171.25  356
  4  ω     35.00  61.00   0.50    0.64    --  -28.00  57.00  -7.96   52
  5  ω     35.00  61.00   0.50    0.64    --  -28.00  57.00 175.99   52
  6  ω     31.00  57.00   0.50    0.64    --  -32.00  54.00 134.65   52
  7  ω     28.00  57.00   0.50    0.64    --  -32.00  51.00  54.30   58
  8  ω     25.00  53.00   0.50    0.64    --  -36.00  49.00 174.12   56
  9  ω     26.00  53.00   0.50    0.64    --  -36.00  50.00  73.87   54
 10  ω      9.00  49.00   0.50    0.64    --  -40.00  45.00   4.07   80
 11  ω   -133.00  45.00   0.50    0.64    --  -44.00  43.00 174.95  356
 12  ω     19.00  45.00   0.50    0.64    --  -44.00  47.00 133.59   52
 13  ω   -136.00  43.00   0.50    0.64    --  -46.70   0.00   0.00  358
 14  ω   -136.00  43.00   0.50    0.64    --  -46.70  43.00 168.87  358
 15  ω      9.00  37.00   0.50    0.64    --  -52.00  45.00  -1.66   56
 16  ω   -145.00  33.00   0.50    0.64    --  -56.00  43.00 116.54  356
 17  ω   -145.00  33.00   0.50    0.64    --  -56.00  41.00  -8.05  356
 18  ω    -85.00  29.00   0.50    0.64    --  -60.00  39.00 178.76  228
 19  ω     -7.00  29.00   0.50    0.64    --  -60.00  42.00  82.20   72
 20  ω    -69.00 -43.00   0.50    0.64    --  -60.00  42.00  82.20   52
 21  ω     -1.00  25.00   0.50    0.64    --  -64.00  43.00 152.94   52
 22  ω    -61.00  25.00   0.50    0.64    --  -64.00  42.00   7.89  172
 23  ω   -152.00-127.00   0.50    0.64    --  -64.00  42.00   7.89   50
 24  ω     -1.00  25.00   0.50    0.64    --  -64.00  36.00 178.00   52
 25  ω    -14.00  21.00   0.50    0.64    --  -68.00  43.00  54.49   70
 26  ω    -11.00  21.00   0.50    0.64    --  -68.00  43.00  71.77   64
 27  ω    -11.00  15.00   0.50    0.64    --  -72.00  40.00 143.99   52
 28  ω     -9.00  17.00   0.50    0.64    --  -72.00  41.00 177.37   52
 29  ω     -8.00  17.00   0.50    0.64    --  -72.00  43.00  34.15   50
 30  ω   -158.00-133.00   0.50    0.64    --  -72.00  43.00  34.15   50
 31  ω    -27.00   8.00   0.50    2.57    --  -80.00  39.00 118.77   70
 32  ω    -27.00   5.00   0.50    2.57    --  -84.00  43.00  -7.58   64
 33  ω   -155.00-130.00   0.50    2.57    --  -84.00  43.00  -7.58   50
 34  ω    -24.00   4.00   0.50    2.57    --  -84.00  42.00  21.14   56
 35  ω   -155.00-129.00   0.50    2.57    --  -84.00  42.00  21.14   52
 36  ω    -21.00   5.00   0.50    2.57    --  -84.00  43.00 179.09   52
 37  ω    -27.00   5.00   0.50    2.57    --  -84.00  42.00 109.65   64
 38  ω    -92.00   1.00   0.50    2.57    --  -88.00  41.00  10.34  186
 39  ω   -167.00-119.00   0.50    2.57    --  -88.00  27.00 178.50   96
 40  ω    -84.00   1.00   0.50    2.57    --  -88.00  27.00 178.50  170
 41  ω    -47.00   1.00   0.50    2.57    --  -88.00  42.00  78.35   96
 42  ω    -25.00   1.00   0.50    2.57    --  -88.00  41.00 174.61   52
 43  ω   -129.00  -3.00   0.50    2.57    --  -92.00  43.00  41.21  252
 44  ω    -30.00  -4.00   0.50    2.57    --  -92.00  44.00 168.25   52
 45  ω    -98.00 -36.00   0.50    2.57    --  -97.40  55.00  -6.91  124
 46  ω   -187.00-159.00   0.50    2.57    --  -97.40  55.00  -6.91   56
 47  ω    -59.00  -8.00   0.50    2.57    --  -97.40   6.00 179.70  102
 48  ω    -61.00  -8.00   0.50    2.57    --  -97.40  40.00  60.00  106
 49  ω   -118.00 -67.00   0.50    2.57    --  -97.40  40.00  60.00  102
 50  ω   -144.00-119.00   0.50    2.57    --  -97.40   6.00 179.70   50
 51  ω   -187.00 -68.00   0.50    2.57    --  -97.40   0.00   0.00  238
 52  ω    -49.00 -15.00   0.50    2.57    --  -97.40  46.00 169.40   68
 53  ω   -145.00 -62.00   0.50    2.57    --  -97.40  46.00 169.40  166
 54  ω    -36.00  -8.00   0.50    2.57    --  -97.40  44.00  -8.29   56
 55  ω   -150.00 -14.00   0.50    2.57    --  -97.40  46.00 156.01  272
 56  ω    -58.00 -31.00   0.50    2.57    --  -97.40  53.00  -4.23   54
 57  ω    -89.00 -63.00   0.50    2.57    --  -97.40  60.00  96.37   52
 58  ω   -187.00-103.00   0.50    2.57    --  -97.40  44.00  -8.29  168
 59  ω   -187.00 -98.00   0.50    2.57    --  -97.40  60.00  96.37  178
 60  ω    -34.00  -8.00   0.50    2.57    --  -97.40  35.00  -8.97   52
 61  ω   -187.00-154.00   0.50    2.57    --  -97.40  35.00  -8.97   66
 62  ω   -187.00 -57.00   0.50    2.57    --  -97.40  60.00 178.15  260
 63  ω   -187.00 -79.00   0.50    2.57    --  -97.40  10.00   0.00  216
 64  ω   -187.00 -81.00   0.50    2.57    --  -97.40  60.00  -4.54  212
 65  ω   -109.00 -14.00   0.50    2.57    --  -97.40  46.00 108.49  190
 66  ω   -185.00-114.00   0.50    2.57    --  -97.40  46.00 108.49  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.879
_reflns_number_gt                7597
_reflns_number_total             7908
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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         1.020
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Flack x determined using 3218 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.086(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         7908
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      1.063
_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)+(0.1646P)²+2.1976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2299
_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.a Ternary CH refined with riding coordinates:
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C011(H011)
2.b Secondary CH2 refined with riding coordinates:
 C01F(H01H,H01I), C01V(H01W,H01X)
2.c Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C00X(H00X), C010(H010), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01D(H01F),
 C01E(H01G), C01G(H01J), C01H(H01K), C01I(H01L), C01K(H01M), C01L(H01N),
 C01M(H01O), C01O(H01P), C01P(H01Q), C01Q(H01R), C01R(H01S), C01S(H01T),
 C01T(H01U), C01U(H01V)
2.d Idealised Me refined as rotating group:
 C01C(H01C,H01D,H01E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl01 Cl -0.0844(3) 0.1152(3) 0.8723(2) 0.0919(10) Uani 1 1 d . . . . .
Cl00 Cl -0.1360(3) -0.0233(3) 0.7366(3) 0.0954(11) Uani 1 1 d . . . . .
O003 O 0.3482(4) 0.6316(3) 0.8579(2) 0.0270(8) Uani 1 1 d . . . . .
O004 O 0.3367(4) 0.6773(3) 0.6756(2) 0.0237(8) Uani 1 1 d . . . . .
O005 O 0.2000(4) 0.4601(3) 0.8751(2) 0.0278(9) Uani 1 1 d . . . . .
O006 O 0.3249(4) 0.3458(3) 0.7425(2) 0.0243(8) Uani 1 1 d . . . . .
O007 O 0.6204(4) 0.1827(3) 0.5518(3) 0.0276(9) Uani 1 1 d . . . . .
O008 O 0.4502(4) 0.7973(3) 0.7329(3) 0.0296(9) Uani 1 1 d . . . . .
O009 O 0.5569(4) 0.6292(3) 0.8575(3) 0.0298(9) Uani 1 1 d . . . . .
O00A O 0.4279(4) 0.2492(3) 0.4928(3) 0.0305(9) Uani 1 1 d . . . . .
O00B O 0.1110(4) 0.4116(4) 0.5630(3) 0.0313(9) Uani 1 1 d . . . . .
O00C O 0.8353(4) 0.2515(3) 0.6397(3) 0.0313(9) Uani 1 1 d . . . . .
O00D O 0.8370(4) 0.4086(4) 0.7053(3) 0.0359(10) Uani 1 1 d . . . . .
N00E N 0.3187(4) 0.3879(3) 0.5584(3) 0.0212(9) Uani 1 1 d . . . . .
O00F O 0.1614(6) 0.2369(4) 0.7633(5) 0.065(2) Uani 1 1 d . . . . .
C00G C 0.5399(5) 0.4449(4) 0.6279(3) 0.0228(11) Uani 1 1 d . . . . .
C00H C 0.2064(5) 0.3675(4) 0.5275(4) 0.0246(11) Uani 1 1 d . . . . .
C00I C 0.4270(5) 0.3235(4) 0.5425(3) 0.0230(11) Uani 1 1 d . . . . .
C00J C 0.5326(5) 0.3493(4) 0.5864(3) 0.0219(10) Uani 1 1 d . . . . .
C00K C 0.4553(6) 0.6634(5) 0.8850(3) 0.0296(13) Uani 1 1 d . . . . .
C00L C 0.3605(6) 0.1865(4) 0.7989(4) 0.0285(12) Uani 1 1 d . . . . .
C00M C 0.6297(5) 0.2751(4) 0.5891(3) 0.0245(11) Uani 1 1 d . . . . .
C00N C 0.7277(5) 0.3036(4) 0.6313(4) 0.0262(11) Uani 1 1 d . . . . .
C00O C 0.3022(5) 0.8506(4) 0.6455(3) 0.0240(11) Uani 1 1 d . . . . .
C00P C 0.2384(5) 0.5087(4) 0.7896(3) 0.0231(11) Uani 1 1 d . . . . .
H00P H 0.176639 0.562322 0.780454 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.2470(5) 0.4265(4) 0.7179(3) 0.0214(10) Uani 1 1 d . . . . .
H00Q H 0.161153 0.399770 0.715554 0.026 Uiso 1 1 calc R U . . .
C00R C 0.4347(5) 0.5201(4) 0.6244(3) 0.0219(11) Uani 1 1 d . . . . .
H00R H 0.456205 0.556944 0.566511 0.026 Uiso 1 1 calc R U . . .
C00S C 0.4208(5) 0.6004(4) 0.6986(3) 0.0203(10) Uani 1 1 d . . . . .
H00S H 0.504580 0.631473 0.700243 0.024 Uiso 1 1 calc R U . . .
C00T C 0.3079(5) 0.4688(4) 0.6265(3) 0.0208(10) Uani 1 1 d . . . . .
H00T H 0.249613 0.521395 0.610103 0.025 Uiso 1 1 calc R U . . .
C00U C 0.7302(5) 0.3983(5) 0.6699(4) 0.0281(12) Uani 1 1 d . . . . .
C00V C 0.3710(5) 0.7751(4) 0.6894(4) 0.0257(11) Uani 1 1 d . . . . .
C00W C 0.6392(5) 0.4693(5) 0.6695(4) 0.0258(11) Uani 1 1 d . . . . .
H00W H 0.643593 0.533570 0.696886 0.031 Uiso 1 1 calc R U . . .
C00X C 0.4835(6) 0.2123(5) 0.7974(4) 0.0308(13) Uani 1 1 d . . . . .
H00X H 0.513119 0.277444 0.776726 0.037 Uiso 1 1 calc R U . . .
C00Y C 0.2695(6) 0.2560(5) 0.7672(4) 0.0326(13) Uani 1 1 d . . . . .
O00Z O 0.0016(5) 0.4996(5) 0.8747(4) 0.0566(15) Uani 1 1 d . . . . .
C010 C 0.1025(6) 0.2273(5) 0.4624(4) 0.0327(13) Uani 1 1 d . . . . .
H010 H 0.048185 0.220998 0.518436 0.039 Uiso 1 1 calc R U . . .
C011 C 0.3668(5) 0.5549(4) 0.7894(3) 0.0229(11) Uani 1 1 d . . . . .
H011 H 0.425124 0.501579 0.804484 0.027 Uiso 1 1 calc R U . . .
C012 C 0.1998(5) 0.2990(5) 0.4511(4) 0.0271(12) Uani 1 1 d . . . . .
C013 C 0.4266(7) 0.7452(5) 0.9541(4) 0.0345(14) Uani 1 1 d . . . . .
C014 C 0.2746(6) 0.3096(5) 0.3687(4) 0.0287(12) Uani 1 1 d . . . . .
H014 H 0.340618 0.358082 0.360277 0.034 Uiso 1 1 calc R U . . .
C015 C 0.0851(6) 0.1657(5) 0.3927(5) 0.0351(13) Uani 1 1 d . . . . .
H015 H 0.020876 0.115566 0.401092 0.042 Uiso 1 1 calc R U . . .
C016 C 0.1954(6) 0.8272(5) 0.6101(4) 0.0343(14) Uani 1 1 d . . . . .
H016 H 0.161207 0.760577 0.615190 0.041 Uiso 1 1 calc R U . . .
C017 C 0.2548(7) 0.2506(5) 0.2983(4) 0.0363(14) Uani 1 1 d . . . . .
H017 H 0.305283 0.260378 0.241213 0.044 Uiso 1 1 calc R U . . .
C018 C 0.5300(8) 0.7987(5) 0.9759(4) 0.0407(16) Uani 1 1 d . . . . .
H018 H 0.613124 0.780783 0.948452 0.049 Uiso 1 1 calc R U . . .
C019 C 0.3512(7) 0.9508(5) 0.6375(4) 0.0362(14) Uani 1 1 d . . . . .
H019 H 0.422731 0.967818 0.662219 0.043 Uiso 1 1 calc R U . . .
C01A C 0.5221(7) 0.0466(6) 0.8557(4) 0.0388(15) Uani 1 1 d . . . . .
H01A H 0.578413 -0.001438 0.873093 0.047 Uiso 1 1 calc R U . . .
C01B C 0.5647(6) 0.1441(5) 0.8259(4) 0.0368(14) Uani 1 1 d . . . . .
H01B H 0.649495 0.162903 0.825470 0.044 Uiso 1 1 calc R U . . .
C01C C 0.6854(6) 0.0995(5) 0.5831(4) 0.0323(13) Uani 1 1 d . . . . .
H01C H 0.774761 0.102855 0.556275 0.049 Uiso 1 1 calc R U . . .
H01D H 0.649979 0.035445 0.566465 0.049 Uiso 1 1 calc R U . . .
H01E H 0.675785 0.103296 0.647885 0.049 Uiso 1 1 calc R U . . .
C01D C 0.1623(7) 0.1776(5) 0.3100(4) 0.0364(15) Uani 1 1 d . . . . .
H01F H 0.151201 0.135431 0.261741 0.044 Uiso 1 1 calc R U . . .
C01E C 0.2936(9) 1.0233(5) 0.5933(5) 0.050(2) Uani 1 1 d . . . . .
H01G H 0.326656 1.090165 0.586318 0.060 Uiso 1 1 calc R U . . .
C01F C 0.8895(6) 0.3082(6) 0.7023(5) 0.0378(14) Uani 1 1 d . . . . .
H01H H 0.982038 0.311024 0.683729 0.045 Uiso 1 1 calc R U . . .
H01I H 0.869590 0.276035 0.761708 0.045 Uiso 1 1 calc R U . . .
C01G C 0.3159(7) 0.0898(5) 0.8297(5) 0.0400(15) Uani 1 1 d . . . . .
H01J H 0.230932 0.071234 0.830279 0.048 Uiso 1 1 calc R U . . .
C01H C 0.3081(8) 0.7669(6) 0.9960(4) 0.0434(16) Uani 1 1 d . . . . .
H01K H 0.238829 0.729102 0.983349 0.052 Uiso 1 1 calc R U . . .
C01I C 0.1264(8) 0.3147(6) 1.0068(5) 0.0449(17) Uani 1 1 d . . . . .
H01L H 0.202723 0.302815 0.966256 0.054 Uiso 1 1 calc R U . . .
C01J C 0.0778(6) 0.4567(6) 0.9087(5) 0.0368(14) Uani 1 1 d . . . . .
C01K C 0.5106(9) 0.8766(6) 1.0367(4) 0.048(2) Uani 1 1 d . . . . .
H01M H 0.579501 0.915101 1.049129 0.058 Uiso 1 1 calc R U . . .
C01L C 0.1406(8) 0.9024(7) 0.5675(5) 0.0498(19) Uani 1 1 d . . . . .
H01N H 0.067940 0.887054 0.543449 0.060 Uiso 1 1 calc R U . . .
C01M C 0.3899(9) 0.8980(6) 1.0793(5) 0.0501(19) Uani 1 1 d . . . . .
H01O H 0.376394 0.949150 1.123675 0.060 Uiso 1 1 calc R U . . .
C01N C 0.0506(7) 0.3909(7) 0.9910(5) 0.0462(17) Uani 1 1 d . . . . .
C01O C 0.2891(8) 0.8467(6) 1.0588(5) 0.0492(18) Uani 1 1 d . . . . .
H01P H 0.206204 0.864797 1.086699 0.059 Uiso 1 1 calc R U . . .
C01P C 0.3973(8) 0.0223(6) 0.8590(5) 0.0447(17) Uani 1 1 d . . . . .
H01Q H 0.366823 -0.041846 0.881809 0.054 Uiso 1 1 calc R U . . .
C01Q C 0.1881(9) 0.9980(6) 0.5593(5) 0.052(2) Uani 1 1 d . . . . .
H01R H 0.148093 1.048241 0.529784 0.063 Uiso 1 1 calc R U . . .
C01R C -0.0626(8) 0.4085(8) 1.0496(6) 0.053(2) Uani 1 1 d . . . . .
H01S H -0.117756 0.460712 1.037778 0.064 Uiso 1 1 calc R U . . .
C01S C 0.0951(10) 0.2534(8) 1.0812(6) 0.059(2) Uani 1 1 d . . . . .
H01T H 0.148461 0.199039 1.091127 0.071 Uiso 1 1 calc R U . . .
C01T C -0.0139(9) 0.2724(9) 1.1402(6) 0.062(2) Uani 1 1 d . . . . .
H01U H -0.035127 0.232339 1.192358 0.074 Uiso 1 1 calc R U . . .
C01U C -0.0932(8) 0.3497(9) 1.1240(6) 0.060(2) Uani 1 1 d . . . . .
H01V H -0.169143 0.362033 1.164828 0.072 Uiso 1 1 calc R U . . .
C01V C -0.0252(11) 0.0585(9) 0.7718(8) 0.075(3) Uani 1 1 d . . . . .
H01W H 0.050929 0.019244 0.777342 0.090 Uiso 1 1 calc R U . . .
H01X H -0.000291 0.111714 0.726358 0.090 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
Cl01 C01V 1.724(12) . ?
Cl00 C01V 1.770(12) . ?
O003 C00K 1.368(8) . ?
O003 C011 1.444(6) . ?
O004 C00S 1.448(7) . ?
O004 C00V 1.369(7) . ?
O005 C00P 1.448(6) . ?
O005 C01J 1.330(8) . ?
O006 C00Q 1.450(7) . ?
O006 C00Y 1.350(7) . ?
O007 C00M 1.358(7) . ?
O007 C01C 1.432(7) . ?
O008 C00V 1.214(8) . ?
O009 C00K 1.192(8) . ?
O00A C00I 1.240(7) . ?
O00B C00H 1.222(7) . ?
O00C C00N 1.378(7) . ?
O00C C01F 1.425(8) . ?
O00D C00U 1.372(7) . ?
O00D C01F 1.439(9) . ?
N00E C00H 1.410(7) . ?
N00E C00I 1.430(7) . ?
N00E C00T 1.481(6) . ?
O00F C00Y 1.209(9) . ?
C00G C00J 1.420(8) . ?
C00G C00R 1.517(8) . ?
C00G C00W 1.386(8) . ?
C00H C012 1.490(8) . ?
C00I C00J 1.469(8) . ?
C00J C00M 1.442(8) . ?
C00K C013 1.502(8) . ?
C00L C00X 1.370(9) . ?
C00L C00Y 1.490(9) . ?
C00L C01G 1.414(9) . ?
C00M C00N 1.391(8) . ?
C00N C00U 1.383(8) . ?
C00O C00V 1.478(8) . ?
C00O C016 1.399(9) . ?
C00O C019 1.420(9) . ?
C00P H00P 1.0000 . ?
C00P C00Q 1.535(7) . ?
C00P C011 1.517(8) . ?
C00Q H00Q 1.0000 . ?
C00Q C00T 1.538(6) . ?
C00R H00R 1.0000 . ?
C00R C00S 1.540(7) . ?
C00R C00T 1.525(8) . ?
C00S H00S 1.0000 . ?
C00S C011 1.528(6) . ?
C00T H00T 1.0000 . ?
C00U C00W 1.361(9) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C01B 1.384(9) . ?
O00Z C01J 1.196(9) . ?
C010 H010 0.9500 . ?
C010 C012 1.402(9) . ?
C010 C015 1.383(9) . ?
C011 H011 1.0000 . ?
C012 C014 1.375(8) . ?
C013 C018 1.414(10) . ?
C013 C01H 1.354(11) . ?
C014 H014 0.9500 . ?
C014 C017 1.379(9) . ?
C015 H015 0.9500 . ?
C015 C01D 1.391(10) . ?
C016 H016 0.9500 . ?
C016 C01L 1.380(10) . ?
C017 H017 0.9500 . ?
C017 C01D 1.376(11) . ?
C018 H018 0.9500 . ?
C018 C01K 1.376(10) . ?
C019 H019 0.9500 . ?
C019 C01E 1.384(10) . ?
C01A H01A 0.9500 . ?
C01A C01B 1.412(10) . ?
C01A C01P 1.380(11) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9800 . ?
C01C H01D 0.9800 . ?
C01C H01E 0.9800 . ?
C01D H01F 0.9500 . ?
C01E H01G 0.9500 . ?
C01E C01Q 1.381(14) . ?
C01F H01H 0.9900 . ?
C01F H01I 0.9900 . ?
C01G H01J 0.9500 . ?
C01G C01P 1.385(10) . ?
C01H H01K 0.9500 . ?
C01H C01O 1.414(10) . ?
C01I H01L 0.9500 . ?
C01I C01N 1.347(12) . ?
C01I C01S 1.387(11) . ?
C01J C01N 1.513(10) . ?
C01K H01M 0.9500 . ?
C01K C01M 1.378(13) . ?
C01L H01N 0.9500 . ?
C01L C01Q 1.358(14) . ?
C01M H01O 0.9500 . ?
C01M C01O 1.368(12) . ?
C01N C01R 1.399(11) . ?
C01O H01P 0.9500 . ?
C01P H01Q 0.9500 . ?
C01Q H01R 0.9500 . ?
C01R H01S 0.9500 . ?
C01R C01U 1.368(12) . ?
C01S H01T 0.9500 . ?
C01S C01T 1.370(14) . ?
C01T H01U 0.9500 . ?
C01T C01U 1.384(14) . ?
C01U H01V 0.9500 . ?
C01V H01W 0.9900 . ?
C01V H01X 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
C00K O003 C011 115.0(4) . . ?
C00V O004 C00S 114.9(4) . . ?
C01J O005 C00P 117.6(5) . . ?
C00Y O006 C00Q 117.8(5) . . ?
C00M O007 C01C 117.8(4) . . ?
C00N O00C C01F 105.2(5) . . ?
C00U O00D C01F 104.7(5) . . ?
C00H N00E C00I 124.1(4) . . ?
C00H N00E C00T 114.3(4) . . ?
C00I N00E C00T 120.2(4) . . ?
C00J C00G C00R 117.4(5) . . ?
C00W C00G C00J 121.6(5) . . ?
C00W C00G C00R 121.0(5) . . ?
O00B C00H N00E 118.1(5) . . ?
O00B C00H C012 118.6(5) . . ?
N00E C00H C012 123.2(5) . . ?
O00A C00I N00E 119.1(5) . . ?
O00A C00I C00J 123.0(5) . . ?
N00E C00I C00J 117.9(4) . . ?
C00G C00J C00I 121.4(5) . . ?
C00G C00J C00M 119.2(5) . . ?
C00M C00J C00I 119.3(5) . . ?
O003 C00K C013 110.9(6) . . ?
O009 C00K O003 123.7(5) . . ?
O009 C00K C013 125.3(6) . . ?
C00X C00L C00Y 122.8(5) . . ?
C00X C00L C01G 120.0(6) . . ?
C01G C00L C00Y 117.2(6) . . ?
O007 C00M C00J 119.0(5) . . ?
O007 C00M C00N 124.1(5) . . ?
C00N C00M C00J 116.9(5) . . ?
O00C C00N C00M 129.7(5) . . ?
O00C C00N C00U 109.0(5) . . ?
C00U C00N C00M 121.2(5) . . ?
C016 C00O C00V 123.4(5) . . ?
C016 C00O C019 119.6(6) . . ?
C019 C00O C00V 117.0(5) . . ?
O005 C00P H00P 110.6 . . ?
O005 C00P C00Q 107.7(4) . . ?
O005 C00P C011 106.8(4) . . ?
C00Q C00P H00P 110.6 . . ?
C011 C00P H00P 110.6 . . ?
C011 C00P C00Q 110.4(4) . . ?
O006 C00Q C00P 107.1(4) . . ?
O006 C00Q H00Q 109.9 . . ?
O006 C00Q C00T 109.3(4) . . ?
C00P C00Q H00Q 109.9 . . ?
C00P C00Q C00T 110.7(4) . . ?
C00T C00Q H00Q 109.9 . . ?
C00G C00R H00R 107.2 . . ?
C00G C00R C00S 113.3(4) . . ?
C00G C00R C00T 112.8(4) . . ?
C00S C00R H00R 107.2 . . ?
C00T C00R H00R 107.2 . . ?
C00T C00R C00S 108.9(4) . . ?
O004 C00S C00R 106.4(4) . . ?
O004 C00S H00S 109.5 . . ?
O004 C00S C011 110.1(4) . . ?
C00R C00S H00S 109.5 . . ?
C011 C00S C00R 111.7(4) . . ?
C011 C00S H00S 109.5 . . ?
N00E C00T C00Q 110.1(4) . . ?
N00E C00T C00R 110.5(4) . . ?
N00E C00T H00T 107.2 . . ?
C00Q C00T H00T 107.2 . . ?
C00R C00T C00Q 114.4(4) . . ?
C00R C00T H00T 107.2 . . ?
O00D C00U C00N 110.1(5) . . ?
C00W C00U O00D 126.7(6) . . ?
C00W C00U C00N 123.2(5) . . ?
O004 C00V C00O 112.9(5) . . ?
O008 C00V O004 123.5(6) . . ?
O008 C00V C00O 123.6(5) . . ?
C00G C00W H00W 121.1 . . ?
C00U C00W C00G 117.8(5) . . ?
C00U C00W H00W 121.1 . . ?
C00L C00X H00X 119.8 . . ?
C00L C00X C01B 120.4(6) . . ?
C01B C00X H00X 119.8 . . ?
O006 C00Y C00L 110.1(5) . . ?
O00F C00Y O006 123.6(6) . . ?
O00F C00Y C00L 126.3(6) . . ?
C012 C010 H010 119.7 . . ?
C015 C010 H010 119.7 . . ?
C015 C010 C012 120.5(6) . . ?
O003 C011 C00P 105.9(4) . . ?
O003 C011 C00S 111.4(4) . . ?
O003 C011 H011 109.5 . . ?
C00P C011 C00S 110.8(4) . . ?
C00P C011 H011 109.5 . . ?
C00S C011 H011 109.5 . . ?
C010 C012 C00H 117.1(5) . . ?
C014 C012 C00H 123.6(6) . . ?
C014 C012 C010 118.9(6) . . ?
C018 C013 C00K 117.0(6) . . ?
C01H C013 C00K 122.7(6) . . ?
C01H C013 C018 120.3(6) . . ?
C012 C014 H014 119.6 . . ?
C012 C014 C017 120.7(6) . . ?
C017 C014 H014 119.6 . . ?
C010 C015 H015 120.3 . . ?
C010 C015 C01D 119.4(6) . . ?
C01D C015 H015 120.3 . . ?
C00O C016 H016 120.6 . . ?
C01L C016 C00O 118.8(7) . . ?
C01L C016 H016 120.6 . . ?
C014 C017 H017 119.8 . . ?
C01D C017 C014 120.4(6) . . ?
C01D C017 H017 119.8 . . ?
C013 C018 H018 119.9 . . ?
C01K C018 C013 120.2(8) . . ?
C01K C018 H018 119.9 . . ?
C00O C019 H019 120.3 . . ?
C01E C019 C00O 119.3(7) . . ?
C01E C019 H019 120.3 . . ?
C01B C01A H01A 120.6 . . ?
C01P C01A H01A 120.6 . . ?
C01P C01A C01B 118.8(6) . . ?
C00X C01B C01A 120.4(6) . . ?
C00X C01B H01B 119.8 . . ?
C01A C01B H01B 119.8 . . ?
O007 C01C H01C 109.5 . . ?
O007 C01C H01D 109.5 . . ?
O007 C01C H01E 109.5 . . ?
H01C C01C H01D 109.5 . . ?
H01C C01C H01E 109.5 . . ?
H01D C01C H01E 109.5 . . ?
C015 C01D H01F 120.0 . . ?
C017 C01D C015 119.9(6) . . ?
C017 C01D H01F 120.0 . . ?
C019 C01E H01G 120.1 . . ?
C01Q C01E C019 119.7(7) . . ?
C01Q C01E H01G 120.1 . . ?
O00C C01F O00D 107.1(5) . . ?
O00C C01F H01H 110.3 . . ?
O00C C01F H01I 110.3 . . ?
O00D C01F H01H 110.3 . . ?
O00D C01F H01I 110.3 . . ?
H01H C01F H01I 108.6 . . ?
C00L C01G H01J 120.3 . . ?
C01P C01G C00L 119.3(6) . . ?
C01P C01G H01J 120.3 . . ?
C013 C01H H01K 120.5 . . ?
C013 C01H C01O 119.1(7) . . ?
C01O C01H H01K 120.5 . . ?
C01N C01I H01L 119.4 . . ?
C01N C01I C01S 121.2(8) . . ?
C01S C01I H01L 119.4 . . ?
O005 C01J C01N 111.6(5) . . ?
O00Z C01J O005 122.2(6) . . ?
O00Z C01J C01N 126.2(6) . . ?
C018 C01K H01M 120.5 . . ?
C018 C01K C01M 119.1(8) . . ?
C01M C01K H01M 120.5 . . ?
C016 C01L H01N 119.2 . . ?
C01Q C01L C016 121.5(8) . . ?
C01Q C01L H01N 119.2 . . ?
C01K C01M H01O 119.4 . . ?
C01O C01M C01K 121.2(7) . . ?
C01O C01M H01O 119.4 . . ?
C01I C01N C01J 123.1(6) . . ?
C01I C01N C01R 120.0(7) . . ?
C01R C01N C01J 116.9(8) . . ?
C01H C01O H01P 120.0 . . ?
C01M C01O C01H 120.0(8) . . ?
C01M C01O H01P 120.0 . . ?
C01A C01P C01G 121.1(6) . . ?
C01A C01P H01Q 119.5 . . ?
C01G C01P H01Q 119.5 . . ?
C01E C01Q H01R 119.5 . . ?
C01L C01Q C01E 121.0(7) . . ?
C01L C01Q H01R 119.5 . . ?
C01N C01R H01S 120.3 . . ?
C01U C01R C01N 119.3(9) . . ?
C01U C01R H01S 120.3 . . ?
C01I C01S H01T 120.5 . . ?
C01T C01S C01I 119.0(9) . . ?
C01T C01S H01T 120.5 . . ?
C01S C01T H01U 119.9 . . ?
C01S C01T C01U 120.3(8) . . ?
C01U C01T H01U 119.9 . . ?
C01R C01U C01T 120.2(8) . . ?
C01R C01U H01V 119.9 . . ?
C01T C01U H01V 119.9 . . ?
Cl01 C01V Cl00 112.0(7) . . ?
Cl01 C01V H01W 109.2 . . ?
Cl01 C01V H01X 109.2 . . ?
Cl00 C01V H01W 109.2 . . ?
Cl00 C01V H01X 109.2 . . ?
H01W C01V H01X 107.9 . . ?

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
O003 C00K C013 C018 -168.3(5) . . . . ?
O003 C00K C013 C01H 13.1(8) . . . . ?
O004 C00S C011 O003 -59.1(5) . . . . ?
O004 C00S C011 C00P 58.5(6) . . . . ?
O005 C00P C00Q O006 -51.6(5) . . . . ?
O005 C00P C00Q C00T -170.7(4) . . . . ?
O005 C00P C011 O003 -64.0(5) . . . . ?
O005 C00P C011 C00S 175.1(4) . . . . ?
O005 C01J C01N C01I -25.6(10) . . . . ?
O005 C01J C01N C01R 157.9(7) . . . . ?
O006 C00Q C00T N00E 60.7(5) . . . . ?
O006 C00Q C00T C00R -64.4(6) . . . . ?
O007 C00M C00N O00C 4.6(9) . . . . ?
O007 C00M C00N C00U -178.5(5) . . . . ?
O009 C00K C013 C018 12.4(9) . . . . ?
O009 C00K C013 C01H -166.2(6) . . . . ?
O00A C00I C00J C00G 167.0(5) . . . . ?
O00A C00I C00J C00M -14.4(8) . . . . ?
O00B C00H C012 C010 -49.6(8) . . . . ?
O00B C00H C012 C014 123.3(6) . . . . ?
O00C C00N C00U O00D -1.2(6) . . . . ?
O00C C00N C00U C00W 177.5(5) . . . . ?
O00D C00U C00W C00G 178.2(5) . . . . ?
N00E C00H C012 C010 133.5(6) . . . . ?
N00E C00H C012 C014 -53.6(8) . . . . ?
N00E C00I C00J C00G -12.9(7) . . . . ?
N00E C00I C00J C00M 165.7(4) . . . . ?
C00G C00J C00M O007 178.0(5) . . . . ?
C00G C00J C00M C00N -1.5(7) . . . . ?
C00G C00R C00S O004 168.3(4) . . . . ?
C00G C00R C00S C011 -71.4(6) . . . . ?
C00G C00R C00T N00E -50.9(6) . . . . ?
C00G C00R C00T C00Q 74.1(6) . . . . ?
C00H N00E C00I O00A 6.1(8) . . . . ?
C00H N00E C00I C00J -174.0(5) . . . . ?
C00H N00E C00T C00Q 79.4(5) . . . . ?
C00H N00E C00T C00R -153.2(4) . . . . ?
C00H C012 C014 C017 -173.0(6) . . . . ?
C00I N00E C00H O00B 161.4(5) . . . . ?
C00I N00E C00H C012 -21.7(8) . . . . ?
C00I N00E C00T C00Q -87.7(6) . . . . ?
C00I N00E C00T C00R 39.7(6) . . . . ?
C00I C00J C00M O007 -0.7(7) . . . . ?
C00I C00J C00M C00N 179.9(5) . . . . ?
C00J C00G C00R C00S 157.3(4) . . . . ?
C00J C00G C00R C00T 33.0(6) . . . . ?
C00J C00G C00W C00U -0.3(8) . . . . ?
C00J C00M C00N O00C -176.0(5) . . . . ?
C00J C00M C00N C00U 0.9(8) . . . . ?
C00K O003 C011 C00P 163.2(4) . . . . ?
C00K O003 C011 C00S -76.2(6) . . . . ?
C00K C013 C018 C01K 178.1(6) . . . . ?
C00K C013 C01H C01O -178.6(6) . . . . ?
C00L C00X C01B C01A 0.9(10) . . . . ?
C00L C01G C01P C01A -2.3(12) . . . . ?
C00M C00N C00U O00D -178.8(5) . . . . ?
C00M C00N C00U C00W -0.1(9) . . . . ?
C00N O00C C01F O00D -19.7(6) . . . . ?
C00N C00U C00W C00G -0.3(8) . . . . ?
C00O C016 C01L C01Q 0.1(11) . . . . ?
C00O C019 C01E C01Q 1.4(10) . . . . ?
C00P O005 C01J O00Z -6.6(10) . . . . ?
C00P O005 C01J C01N 171.7(5) . . . . ?
C00P C00Q C00T N00E 178.4(4) . . . . ?
C00P C00Q C00T C00R 53.3(6) . . . . ?
C00Q O006 C00Y O00F 6.0(10) . . . . ?
C00Q O006 C00Y C00L -174.2(4) . . . . ?
C00Q C00P C011 O003 179.3(4) . . . . ?
C00Q C00P C011 C00S 58.3(6) . . . . ?
C00R C00G C00J C00I -0.6(7) . . . . ?
C00R C00G C00J C00M -179.2(4) . . . . ?
C00R C00G C00W C00U -179.9(5) . . . . ?
C00R C00S C011 O003 -177.1(4) . . . . ?
C00R C00S C011 C00P -59.5(6) . . . . ?
C00S O004 C00V O008 -13.8(7) . . . . ?
C00S O004 C00V C00O 165.9(4) . . . . ?
C00S C00R C00T N00E -177.6(4) . . . . ?
C00S C00R C00T C00Q -52.6(6) . . . . ?
C00T N00E C00H O00B -5.2(7) . . . . ?
C00T N00E C00H C012 171.8(5) . . . . ?
C00T N00E C00I O00A 171.9(5) . . . . ?
C00T N00E C00I C00J -8.2(7) . . . . ?
C00T C00R C00S O004 -65.2(5) . . . . ?
C00T C00R C00S C011 55.0(6) . . . . ?
C00U O00D C01F O00C 18.9(6) . . . . ?
C00V O004 C00S C00R -138.3(4) . . . . ?
C00V O004 C00S C011 100.4(5) . . . . ?
C00V C00O C016 C01L -177.7(6) . . . . ?
C00V C00O C019 C01E 177.0(6) . . . . ?
C00W C00G C00J C00I 179.8(5) . . . . ?
C00W C00G C00J C00M 1.2(7) . . . . ?
C00W C00G C00R C00S -23.1(7) . . . . ?
C00W C00G C00R C00T -147.4(5) . . . . ?
C00X C00L C00Y O006 -3.0(8) . . . . ?
C00X C00L C00Y O00F 176.9(8) . . . . ?
C00X C00L C01G C01P 0.6(10) . . . . ?
C00Y O006 C00Q C00P 112.1(5) . . . . ?
C00Y O006 C00Q C00T -128.0(5) . . . . ?
C00Y C00L C00X C01B -178.6(6) . . . . ?
C00Y C00L C01G C01P 179.4(7) . . . . ?
O00Z C01J C01N C01I 152.7(9) . . . . ?
O00Z C01J C01N C01R -23.9(13) . . . . ?
C010 C012 C014 C017 -0.2(9) . . . . ?
C010 C015 C01D C017 -0.2(10) . . . . ?
C011 O003 C00K O009 -2.5(7) . . . . ?
C011 O003 C00K C013 178.2(4) . . . . ?
C011 C00P C00Q O006 64.6(5) . . . . ?
C011 C00P C00Q C00T -54.5(6) . . . . ?
C012 C010 C015 C01D -2.2(10) . . . . ?
C012 C014 C017 C01D -2.2(10) . . . . ?
C013 C018 C01K C01M 3.4(10) . . . . ?
C013 C01H C01O C01M -2.8(12) . . . . ?
C014 C017 C01D C015 2.4(10) . . . . ?
C015 C010 C012 C00H 175.6(6) . . . . ?
C015 C010 C012 C014 2.4(9) . . . . ?
C016 C00O C00V O004 12.9(7) . . . . ?
C016 C00O C00V O008 -167.4(5) . . . . ?
C016 C00O C019 C01E -1.1(9) . . . . ?
C016 C01L C01Q C01E 0.1(12) . . . . ?
C018 C013 C01H C01O 2.8(11) . . . . ?
C018 C01K C01M C01O -3.4(12) . . . . ?
C019 C00O C00V O004 -165.2(5) . . . . ?
C019 C00O C00V O008 14.5(8) . . . . ?
C019 C00O C016 C01L 0.3(9) . . . . ?
C019 C01E C01Q C01L -0.9(11) . . . . ?
C01B C01A C01P C01G 3.2(11) . . . . ?
C01C O007 C00M C00J -156.3(5) . . . . ?
C01C O007 C00M C00N 23.1(8) . . . . ?
C01F O00C C00N C00M -169.7(6) . . . . ?
C01F O00C C00N C00U 13.0(6) . . . . ?
C01F O00D C00U C00N -11.0(6) . . . . ?
C01F O00D C00U C00W 170.4(6) . . . . ?
C01G C00L C00X C01B 0.1(9) . . . . ?
C01G C00L C00Y O006 178.3(6) . . . . ?
C01G C00L C00Y O00F -1.9(11) . . . . ?
C01H C013 C018 C01K -3.2(10) . . . . ?
C01I C01N C01R C01U 2.0(14) . . . . ?
C01I C01S C01T C01U 2.0(15) . . . . ?
C01J O005 C00P C00Q -92.5(6) . . . . ?
C01J O005 C00P C011 149.0(5) . . . . ?
C01J C01N C01R C01U 178.6(8) . . . . ?
C01K C01M C01O C01H 3.1(12) . . . . ?
C01N C01I C01S C01T -1.3(14) . . . . ?
C01N C01R C01U C01T -1.2(15) . . . . ?
C01P C01A C01B C00X -2.5(10) . . . . ?
C01S C01I C01N C01J -177.2(8) . . . . ?
C01S C01I C01N C01R -0.7(13) . . . . ?
C01S C01T C01U C01R -0.7(16) . . . . ?

_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
;
