# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_anyang_0917
_database_code_depnum_ccdc_archive 'CCDC 2047890'
loop_
_audit_author_name
_audit_author_address
ay
;lanzhou university
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_audit_creation_date             2020-09-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H33 N O5'
_chemical_formula_sum            'C24 H33 N O5'
_chemical_formula_weight         415.51
_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      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                   9.3272(3)
_cell_length_b                   10.7693(3)
_cell_length_c                   12.3819(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.361(3)
_cell_angle_gamma                90
_cell_volume                     1180.42(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5782
_cell_measurement_temperature    225(50)
_cell_measurement_theta_max      69.9320
_cell_measurement_theta_min      10.2710
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12480
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.577
_diffrn_reflns_theta_max         66.577
_diffrn_reflns_theta_min         3.761
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      225(50)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  24.00   1.00    1.00    --    0.00 -42.00  57.00   96
  2  ω    -30.00  70.00   1.00    1.00    --    0.00  77.00  30.00  100
  3  ω    -54.00   2.00   1.00    1.00    --    0.00 120.00 -83.00   56
  4  ω     10.00 127.00   1.00    1.00    --   54.00  19.00 -30.00  117
  5  ω      1.00  96.00   1.00    1.00    --   54.00 -99.00 -60.00   95
  6  ω     33.00 123.00   1.00    1.00    --   54.00  57.00  30.00   90
  7  ω     33.00 123.00   1.00    1.00    --   54.00  57.00  90.00   90
  8  ω    -15.00  75.00   1.00    1.00    --   54.00 -57.00  60.00   90
  9  ω      1.00  96.00   1.00    1.00    --   54.00 -99.00-180.00   95
 10  ω    -15.00  75.00   1.00    1.00    --   54.00 -57.00 -30.00   90
 11  ω     38.00 130.00   1.00    2.00    --  108.00 -50.00 -90.00   92
 12  ω     36.00 146.00   1.00    2.00    --  108.00 -91.00-150.00  110
 13  ω     38.00 130.00   1.00    2.00    --  108.00 -50.00-150.00   92
 14  ω     36.00 134.00   1.00    2.00    --  108.00 -38.00-180.00   98
 15  ω     36.00 146.00   1.00    2.00    --  108.00 -91.00  60.00  110
 16  ω     86.00 178.00   1.00    2.00    --  108.00  50.00-120.00   92
 17  ω    100.00 178.00   1.00    2.00    --  108.00 111.00-150.00   78
 18  ω     35.00 142.00   1.00    2.00    --  108.00 -25.00 120.00  107
 19  ω     36.00 116.00   1.00    2.00    --  108.00-111.00 150.00   80
 20  ω     35.00 178.00   1.00    2.00    --  108.00   0.00  30.00  143
 21  ω     36.00 134.00   1.00    2.00    --  108.00 -38.00  60.00   98
 22  ω    100.00 178.00   1.00    2.00    --  108.00 111.00-180.00   78
 23  ω     36.00 116.00   1.00    2.00    --  108.00-111.00  30.00   80
 24  ω    -69.00  21.00   1.00    1.00    --    0.00 -57.00 -30.00   90
 25  ω    -75.00 -17.00   1.00    1.00    --    0.00 154.00  74.00   58
 26  ω     33.00 123.00   1.00    1.00    --   54.00  57.00-180.00   90
 27  ω     24.00 124.00   1.00    1.00    --   54.00  77.00 120.00  100
 28  ω     24.00 124.00   1.00    1.00    --   54.00  77.00 -60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1436113000
_diffrn_orient_matrix_UB_12      0.0792185000
_diffrn_orient_matrix_UB_13      -0.0478724000
_diffrn_orient_matrix_UB_21      0.0904559000
_diffrn_orient_matrix_UB_22      0.1175762000
_diffrn_orient_matrix_UB_23      0.0504441000
_diffrn_orient_matrix_UB_31      0.0382474000
_diffrn_orient_matrix_UB_32      0.0192371000
_diffrn_orient_matrix_UB_33      -0.1111492000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                3878
_reflns_number_total             4124
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.111
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1660 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4124
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+0.0712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0991
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H18A(0.75) H18B(0.75) H18C(0.25) H18D(0.25) O3(0.75) O3B(0.25)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C18(H18C,H18D)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O1 O 0.3806(2) 0.43239(15) 0.48844(14) 0.0472(4) Uani 1 1 d . . . . .
O2 O 0.2353(2) 0.5252(2) 0.19109(16) 0.0598(5) Uani 1 1 d . . . . .
O4 O 0.5787(2) 0.5273(2) 0.36180(16) 0.0649(6) Uani 1 1 d . . . . .
O5 O 0.7111(2) 0.5538(3) 0.54763(17) 0.0696(6) Uani 1 1 d . . . . .
N1 N 0.5057(2) 0.74306(18) 0.91006(17) 0.0424(5) Uani 1 1 d . . . . .
C1 C 0.3966(3) 0.6861(2) 0.8202(2) 0.0403(5) Uani 1 1 d . . . . .
C2 C 0.2397(3) 0.6817(3) 0.7911(2) 0.0498(6) Uani 1 1 d . . . . .
H2 H 0.189107 0.724119 0.833687 0.060 Uiso 1 1 calc R U . . .
C3 C 0.1621(3) 0.6129(3) 0.6978(3) 0.0541(7) Uani 1 1 d . . . . .
H3 H 0.057574 0.607140 0.678349 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2357(3) 0.5511(3) 0.6311(2) 0.0497(6) Uani 1 1 d . . . . .
H4 H 0.179294 0.505123 0.568548 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3896(3) 0.5570(2) 0.6561(2) 0.0404(5) Uani 1 1 d . . . . .
C6 C 0.4723(3) 0.62329(19) 0.75401(19) 0.0365(5) Uani 1 1 d . . . . .
C7 C 0.6299(3) 0.6426(2) 0.8069(2) 0.0410(5) Uani 1 1 d . . . . .
H7 H 0.707708 0.611342 0.782838 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6445(3) 0.7153(2) 0.8990(2) 0.0435(5) Uani 1 1 d . . . . .
H8 H 0.736351 0.742832 0.948322 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4793(3) 0.8324(2) 0.9937(2) 0.0522(6) Uani 1 1 d . . . . .
C10 C 0.6298(4) 0.8738(4) 1.0758(4) 0.0871(12) Uani 1 1 d . . . . .
H10A H 0.689217 0.911640 1.034006 0.131 Uiso 1 1 calc R U . . .
H10B H 0.682662 0.803080 1.116669 0.131 Uiso 1 1 calc R U . . .
H10C H 0.612743 0.932749 1.128570 0.131 Uiso 1 1 calc R U . . .
C11 C 0.3881(5) 0.7704(4) 1.0610(3) 0.0802(11) Uani 1 1 d . . . . .
H11A H 0.442719 0.700000 1.101102 0.120 Uiso 1 1 calc R U . . .
H11B H 0.292722 0.743504 1.009850 0.120 Uiso 1 1 calc R U . . .
H11C H 0.371313 0.828553 1.114528 0.120 Uiso 1 1 calc R U . . .
C12 C 0.3971(4) 0.9443(3) 0.9285(3) 0.0757(10) Uani 1 1 d . . . . .
H12A H 0.298409 0.919826 0.881108 0.114 Uiso 1 1 calc R U . . .
H12B H 0.453229 0.977211 0.881966 0.114 Uiso 1 1 calc R U . . .
H12C H 0.387803 1.006739 0.981256 0.114 Uiso 1 1 calc R U . . .
C13 C 0.4770(3) 0.4982(2) 0.5850(2) 0.0419(5) Uani 1 1 d . . . . .
H13 H 0.550519 0.439779 0.632771 0.050 Uiso 1 1 calc R U . . .
C14 C 0.5616(3) 0.5939(2) 0.5358(2) 0.0461(6) Uani 1 1 d . . . . .
H14 H 0.560779 0.676463 0.568984 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4791(3) 0.5936(3) 0.4071(2) 0.0480(6) Uani 1 1 d . . . . .
H15 H 0.456612 0.677302 0.375266 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3388(3) 0.5181(2) 0.3955(2) 0.0437(5) Uani 1 1 d . . . . .
H16 H 0.259325 0.573083 0.404016 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2773(3) 0.4441(3) 0.2866(2) 0.0480(6) Uani 1 1 d . . . . .
H17 H 0.353688 0.385014 0.279392 0.058 Uiso 1 1 calc R U . . .
C18 C 0.1317(3) 0.3762(3) 0.2777(3) 0.0599(7) Uani 1 1 d . . . . .
H18A H 0.118275 0.304280 0.228343 0.072 Uiso 0.75 1 calc R U P A 1
H18B H 0.128410 0.350139 0.351924 0.072 Uiso 0.75 1 calc R U P A 1
H18C H 0.150088 0.287549 0.286860 0.072 Uiso 0.25 1 calc R U P B 2
H18D H 0.091483 0.404378 0.336828 0.072 Uiso 0.25 1 calc R U P B 2
C19 C 0.0748(3) 0.5362(4) 0.1509(3) 0.0739(10) Uani 1 1 d . . . . .
C20 C 0.0321(7) 0.6679(7) 0.1711(5) 0.134(2) Uani 1 1 d . . . . .
H20A H 0.062184 0.723498 0.121623 0.201 Uiso 1 1 calc R U . . .
H20B H 0.082212 0.690576 0.248871 0.201 Uiso 1 1 calc R U . . .
H20C H -0.075294 0.673050 0.155666 0.201 Uiso 1 1 calc R U . . .
C21 C 0.0189(5) 0.5027(6) 0.0284(4) 0.113(2) Uani 1 1 d . . . . .
H21A H 0.069131 0.552766 -0.012852 0.170 Uiso 1 1 calc R U . . .
H21B H -0.088024 0.517016 -0.000755 0.170 Uiso 1 1 calc R U . . .
H21C H 0.039405 0.416588 0.019462 0.170 Uiso 1 1 calc R U . . .
C22 C 0.7275(3) 0.5397(3) 0.4387(2) 0.0591(7) Uani 1 1 d . . . . .
C23 C 0.8123(5) 0.4224(5) 0.4351(4) 0.1050(16) Uani 1 1 d . . . . .
H23A H 0.759117 0.353054 0.452911 0.158 Uiso 1 1 calc R U . . .
H23B H 0.911453 0.427278 0.489798 0.158 Uiso 1 1 calc R U . . .
H23C H 0.820750 0.411738 0.360376 0.158 Uiso 1 1 calc R U . . .
C24 C 0.8040(5) 0.6522(5) 0.4103(3) 0.0922(13) Uani 1 1 d . . . . .
H24A H 0.905579 0.657069 0.461254 0.138 Uiso 1 1 calc R U . . .
H24B H 0.749502 0.725494 0.418150 0.138 Uiso 1 1 calc R U . . .
H24C H 0.805842 0.645980 0.333412 0.138 Uiso 1 1 calc R U . . .
O3 O 0.0207(3) 0.4699(4) 0.2293(3) 0.0680(8) Uani 0.75 1 d . . P C 1
O3B O 0.0284(11) 0.4015(11) 0.1698(10) 0.076(3) Uani 0.25 1 d . . P C 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
O1 C13 1.436(3) . ?
O1 C16 1.431(3) . ?
O2 C17 1.423(3) . ?
O2 C19 1.426(4) . ?
O4 C15 1.419(3) . ?
O4 C22 1.421(3) . ?
O5 C14 1.423(3) . ?
O5 C22 1.413(3) . ?
N1 C1 1.391(3) . ?
N1 C8 1.377(3) . ?
N1 C9 1.490(3) . ?
C1 C2 1.394(4) . ?
C1 C6 1.412(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(4) . ?
C5 C6 1.409(3) . ?
C5 C13 1.513(3) . ?
C6 C7 1.423(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.354(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.518(5) . ?
C9 C11 1.519(5) . ?
C9 C12 1.517(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.536(3) . ?
C14 H14 0.9800 . ?
C14 C15 1.537(4) . ?
C15 H15 0.9800 . ?
C15 C16 1.509(4) . ?
C16 H16 0.9800 . ?
C16 C17 1.514(3) . ?
C17 H17 0.9800 . ?
C17 C18 1.516(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C18 O3 1.435(5) . ?
C18 O3B 1.406(10) . ?
C19 C20 1.515(8) . ?
C19 C21 1.485(5) . ?
C19 O3 1.420(5) . ?
C19 O3B 1.553(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.499(5) . ?
C22 C24 1.503(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 O1 C13 106.99(17) . . ?
C17 O2 C19 109.0(2) . . ?
C15 O4 C22 108.11(19) . . ?
C22 O5 C14 109.4(2) . . ?
C1 N1 C9 126.9(2) . . ?
C8 N1 C1 107.35(19) . . ?
C8 N1 C9 125.2(2) . . ?
N1 C1 C2 131.7(2) . . ?
N1 C1 C6 107.6(2) . . ?
C2 C1 C6 120.7(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.9(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.9(2) . . ?
C4 C5 C13 124.5(2) . . ?
C6 C5 C13 117.6(2) . . ?
C1 C6 C7 107.2(2) . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 C7 132.5(2) . . ?
C6 C7 H7 126.6 . . ?
C8 C7 C6 106.7(2) . . ?
C8 C7 H7 126.6 . . ?
N1 C8 H8 124.4 . . ?
C7 C8 N1 111.1(2) . . ?
C7 C8 H8 124.4 . . ?
N1 C9 C10 109.5(2) . . ?
N1 C9 C11 110.0(2) . . ?
N1 C9 C12 108.0(2) . . ?
C10 C9 C11 108.7(3) . . ?
C12 C9 C10 109.2(3) . . ?
C12 C9 C11 111.4(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C5 112.35(19) . . ?
O1 C13 H13 108.7 . . ?
O1 C13 C14 105.42(19) . . ?
C5 C13 H13 108.7 . . ?
C5 C13 C14 112.80(19) . . ?
C14 C13 H13 108.7 . . ?
O5 C14 C13 111.4(2) . . ?
O5 C14 H14 111.7 . . ?
O5 C14 C15 105.1(2) . . ?
C13 C14 H14 111.7 . . ?
C13 C14 C15 104.92(19) . . ?
C15 C14 H14 111.7 . . ?
O4 C15 C14 103.6(2) . . ?
O4 C15 H15 112.8 . . ?
O4 C15 C16 110.3(2) . . ?
C14 C15 H15 112.8 . . ?
C16 C15 C14 103.7(2) . . ?
C16 C15 H15 112.8 . . ?
O1 C16 C15 105.2(2) . . ?
O1 C16 H16 109.1 . . ?
O1 C16 C17 107.9(2) . . ?
C15 C16 H16 109.1 . . ?
C15 C16 C17 116.2(2) . . ?
C17 C16 H16 109.1 . . ?
O2 C17 C16 110.2(2) . . ?
O2 C17 H17 109.9 . . ?
O2 C17 C18 103.3(2) . . ?
C16 C17 H17 109.9 . . ?
C16 C17 C18 113.4(2) . . ?
C18 C17 H17 109.9 . . ?
C17 C18 H18A 111.4 . . ?
C17 C18 H18B 111.4 . . ?
C17 C18 H18C 110.2 . . ?
C17 C18 H18D 110.2 . . ?
H18A C18 H18B 109.3 . . ?
H18C C18 H18D 108.5 . . ?
O3 C18 C17 101.7(3) . . ?
O3 C18 H18A 111.4 . . ?
O3 C18 H18B 111.4 . . ?
O3B C18 C17 107.8(5) . . ?
O3B C18 H18C 110.2 . . ?
O3B C18 H18D 110.2 . . ?
O2 C19 C20 108.8(4) . . ?
O2 C19 C21 109.2(3) . . ?
O2 C19 O3B 100.5(5) . . ?
C20 C19 O3B 138.6(6) . . ?
C21 C19 C20 111.7(4) . . ?
C21 C19 O3B 84.4(6) . . ?
O3 C19 O2 106.3(3) . . ?
O3 C19 C20 100.9(4) . . ?
O3 C19 C21 119.4(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 C23 108.3(3) . . ?
O4 C22 C24 110.8(3) . . ?
O5 C22 O4 105.8(2) . . ?
O5 C22 C23 109.6(3) . . ?
O5 C22 C24 109.8(3) . . ?
C23 C22 C24 112.3(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 O3 C18 105.9(3) . . ?
C18 O3B C19 100.6(6) . . ?

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
O1 C13 C14 O5 -101.2(2) . . . . ?
O1 C13 C14 C15 12.0(2) . . . . ?
O1 C16 C17 O2 -179.41(18) . . . . ?
O1 C16 C17 C18 65.4(3) . . . . ?
O2 C17 C18 O3 -32.9(3) . . . . ?
O2 C17 C18 O3B 12.0(7) . . . . ?
O2 C19 O3 C18 -27.2(4) . . . . ?
O2 C19 O3B C18 42.7(8) . . . . ?
O4 C15 C16 O1 80.8(2) . . . . ?
O4 C15 C16 C17 -38.5(3) . . . . ?
O5 C14 C15 O4 12.7(3) . . . . ?
O5 C14 C15 C16 128.0(2) . . . . ?
N1 C1 C2 C3 -177.7(3) . . . . ?
N1 C1 C6 C5 -179.7(2) . . . . ?
N1 C1 C6 C7 0.7(2) . . . . ?
C1 N1 C8 C7 -0.4(3) . . . . ?
C1 N1 C9 C10 -178.8(3) . . . . ?
C1 N1 C9 C11 61.8(4) . . . . ?
C1 N1 C9 C12 -60.0(3) . . . . ?
C1 C2 C3 C4 -1.7(4) . . . . ?
C1 C6 C7 C8 -0.9(3) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C2 C1 C6 C7 -178.4(2) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 2.5(4) . . . . ?
C3 C4 C5 C13 -176.9(3) . . . . ?
C4 C5 C6 C1 -3.0(3) . . . . ?
C4 C5 C6 C7 176.5(2) . . . . ?
C4 C5 C13 O1 -1.2(3) . . . . ?
C4 C5 C13 C14 117.8(3) . . . . ?
C5 C6 C7 C8 179.5(2) . . . . ?
C5 C13 C14 O5 135.8(2) . . . . ?
C5 C13 C14 C15 -111.0(2) . . . . ?
C6 C1 C2 C3 1.2(4) . . . . ?
C6 C5 C13 O1 179.4(2) . . . . ?
C6 C5 C13 C14 -61.6(3) . . . . ?
C6 C7 C8 N1 0.8(3) . . . . ?
C8 N1 C1 C2 178.8(3) . . . . ?
C8 N1 C1 C6 -0.2(2) . . . . ?
C8 N1 C9 C10 -8.1(4) . . . . ?
C8 N1 C9 C11 -127.6(3) . . . . ?
C8 N1 C9 C12 110.7(3) . . . . ?
C9 N1 C1 C2 -9.3(4) . . . . ?
C9 N1 C1 C6 171.8(2) . . . . ?
C9 N1 C8 C7 -172.6(2) . . . . ?
C13 O1 C16 C15 38.9(2) . . . . ?
C13 O1 C16 C17 163.59(18) . . . . ?
C13 C5 C6 C1 176.4(2) . . . . ?
C13 C5 C6 C7 -4.0(4) . . . . ?
C13 C14 C15 O4 -104.8(2) . . . . ?
C13 C14 C15 C16 10.4(3) . . . . ?
C14 O5 C22 O4 -20.5(3) . . . . ?
C14 O5 C22 C23 -137.1(3) . . . . ?
C14 O5 C22 C24 99.1(3) . . . . ?
C14 C15 C16 O1 -29.6(2) . . . . ?
C14 C15 C16 C17 -148.8(2) . . . . ?
C15 O4 C22 O5 29.4(3) . . . . ?
C15 O4 C22 C23 146.8(3) . . . . ?
C15 O4 C22 C24 -89.6(3) . . . . ?
C15 C16 C17 O2 -61.6(3) . . . . ?
C15 C16 C17 C18 -176.8(2) . . . . ?
C16 O1 C13 C5 91.7(2) . . . . ?
C16 O1 C13 C14 -31.6(2) . . . . ?
C16 C17 C18 O3 86.3(3) . . . . ?
C16 C17 C18 O3B 131.3(6) . . . . ?
C17 O2 C19 C20 113.1(3) . . . . ?
C17 O2 C19 C21 -124.8(4) . . . . ?
C17 O2 C19 O3 5.2(4) . . . . ?
C17 O2 C19 O3B -37.1(6) . . . . ?
C17 C18 O3 C19 37.0(4) . . . . ?
C17 C18 O3B C19 -33.3(8) . . . . ?
C19 O2 C17 C16 -104.1(3) . . . . ?
C19 O2 C17 C18 17.4(3) . . . . ?
C20 C19 O3 C18 -140.7(4) . . . . ?
C20 C19 O3B C18 -92.1(8) . . . . ?
C21 C19 O3 C18 96.6(4) . . . . ?
C21 C19 O3B C18 151.2(7) . . . . ?
C22 O4 C15 C14 -25.7(3) . . . . ?
C22 O4 C15 C16 -136.1(2) . . . . ?
C22 O5 C14 C13 117.8(3) . . . . ?
C22 O5 C14 C15 4.7(3) . . . . ?

_olex2_date_sample_data_collection 2020-09-18
_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 1.486
_oxdiff_exptl_absorpt_empirical_full_min 0.660
####################################################################### 
# 
# 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_anyang_1223_2
_database_code_depnum_ccdc_archive 'CCDC 2067951'
loop_
_audit_author_name
_audit_author_address
'Yongliang Shao'
;Lanzhou University
China
;
_audit_update_record             
;
2021-03-04 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_audit_creation_date             2020-12-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H57 N O2 P2 Pd S, C H2 Cl2'
_chemical_formula_sum            'C61 H59 Cl2 N O2 P2 Pd S'
_chemical_formula_weight         1109.39
_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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5489(3)
_cell_length_b                   13.5596(5)
_cell_length_c                   18.1117(6)
_cell_angle_alpha                70.689(3)
_cell_angle_beta                 89.007(2)
_cell_angle_gamma                77.468(2)
_cell_volume                     2608.35(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10412
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.8580
_cell_measurement_theta_min      2.5840
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.579
_exptl_absorpt_coefficient_mu    5.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25457
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.057
_diffrn_reflns_theta_min         2.590
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  21.00   1.00    2.00    --   43.05 -19.00  30.00   57
  2  ω     -9.00  40.00   1.00    2.00    --   43.05 -37.00 120.00   49
  3  ω      5.00  32.00   1.00    2.00    --   43.05-109.00  19.00   27
  4  ω    -37.00  23.00   1.00    2.00    --   43.05 -19.00 -90.00   60
  5  ω     34.00  75.00   1.00    2.00    --   43.05 -99.00-180.00   41
  6  ω     36.00 111.00   1.00    8.00    --  109.26-125.00-150.00   75
  7  ω     41.00 103.00   1.00    8.00    --  109.26 -77.00-180.00   62
  8  ω     35.00 100.00   1.00    8.00    --  109.26 -77.00 -30.00   65
  9  ω     68.00 104.00   1.00    8.00    --  109.26 -94.00  60.00   36
 10  ω     73.00 100.00   1.00    8.00    --  109.26 -94.00 120.00   27
 11  ω     70.00 111.00   1.00    8.00    --  109.26-125.00  90.00   41
 12  ω     42.00  69.00   1.00    8.00    --  109.26 -61.00  30.00   27
 13  ω     37.00  69.00   1.00    8.00    --  109.26 -61.00  90.00   32
 14  ω     36.00  64.00   1.00    8.00    --  109.26 -94.00  60.00   28
 15  ω     38.00  64.00   1.00    8.00    --  109.26-125.00  90.00   26
 16  ω     46.00  72.00   1.00    8.00    --  109.26-109.00  19.00   26
 17  ω    -34.00  33.00   1.00    2.00    --   43.05 -37.00-180.00   67
 18  ω      2.00  29.00   1.00    2.00    --   43.05 -99.00-180.00   27
 19  ω    -34.00  37.00   1.00    2.00    --   43.05 -37.00 -90.00   71
 20  ω     84.00 152.00   1.00    8.00    --  109.26 109.00 115.00   68
 21  ω    -54.00 -24.00   1.00    8.00    -- -100.00  45.00-150.00   30
 22  ω    -59.00 -27.00   1.00    8.00    -- -100.00  77.00-150.00   32
 23  ω    -61.00 -34.00   1.00    8.00    -- -100.00 108.00-124.41   27
 24  ω    -76.00 -26.00   1.00    8.00    -- -100.00 125.00 -90.00   50
 25  ω    -54.00 -28.00   1.00    8.00    -- -100.00  45.00  60.00   26
 26  ω    -52.00 -25.00   1.00    8.00    -- -100.00  45.00  90.00   27
 27  ω    -74.00 -48.00   1.00    2.00    --  -43.05 109.00 115.00   26
 28  ω   -125.00 -90.00   1.00    8.00    -- -100.00-109.00  19.00   35
 29  ω   -121.00 -82.00   1.00    8.00    -- -100.00-125.00 -30.00   39
 30  ω   -120.00 -49.00   1.00    2.00    --  -43.05-179.00 -60.00   71
 31  ω   -120.00 -93.00   1.00    8.00    -- -100.00-125.00 120.00   27
 32  ω   -157.00-129.00   1.00    8.00    -- -100.00-109.00  19.00   28
 33  ω   -152.00-125.00   1.00    8.00    -- -100.00-125.00 -30.00   27
 34  ω   -156.00-125.00   1.00    8.00    -- -100.00 -61.00-120.00   31
 35  ω   -149.00-122.00   1.00    8.00    -- -100.00 -94.00-180.00   27
 36  ω   -176.00 -76.00   1.00    8.00    -- -100.00 -30.00-150.00  100
 37  ω   -108.00 -82.00   1.00    8.00    -- -100.00  77.00-150.00   26
 38  ω   -107.00 -64.00   1.00    8.00    -- -100.00 108.00-124.41   43
 39  ω   -109.00 -81.00   1.00    8.00    -- -100.00 125.00 -90.00   28
 40  ω   -112.00 -87.00   1.00    8.00    -- -100.00 125.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0407337000
_diffrn_orient_matrix_UB_12      0.0786307000
_diffrn_orient_matrix_UB_13      0.0332629000
_diffrn_orient_matrix_UB_21      0.0233081000
_diffrn_orient_matrix_UB_22      -0.0871130000
_diffrn_orient_matrix_UB_23      0.0816047000
_diffrn_orient_matrix_UB_31      0.1285926000
_diffrn_orient_matrix_UB_32      -0.0385556000
_diffrn_orient_matrix_UB_33      -0.0196493000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8373
_reflns_number_total             9750
_reflns_odcompleteness_completeness 96.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         0.724
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         9750
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+1.7827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: HD(0.4) HE(0.4) H01(0.6) HF(0.6) Cl1(0.4) Cl27(0.6)
3.a Ternary CH refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00V(H00V), C010(H010)
3.b Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00C), C01Y(HD,HE), C01Y(H01,HF)
3.c Aromatic/amide H refined with riding coordinates:
 N009(H009), C00B(H00B), C00E(H00E), C00F(H00F), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C011(H011), C014(H014),
 C016(H016), C017(H017), C018(H018), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J),
 C01K(H01K), C01L(H01L), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01U(H01U)
3.d Idealised Me refined as rotating group:
 C01T(H01I,H01M,H01T), C01V(H01V,H01W,H01X), C01W(H01Y,H,HA), C01X(H01Z,HB,HC)
;
_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
Pd01 Pd 0.74057(2) 0.38884(2) 0.75304(2) 0.01441(7) Uani 1 1 d . . . . .
P002 P 0.69105(6) 0.57716(6) 0.72491(5) 0.01632(16) Uani 1 1 d . . . . .
P03 P 0.75705(6) 0.33929(6) 0.89201(5) 0.01738(16) Uani 1 1 d . . . . .
S004 S 0.79357(7) 0.40122(7) 0.40199(5) 0.02314(17) Uani 1 1 d . . . . .
Cl05 Cl 1.12011(10) 0.04671(11) 0.65816(7) 0.0548(3) Uani 1 1 d . . . . .
O007 O 0.8944(2) 0.3661(2) 0.36153(16) 0.0326(6) Uani 1 1 d . . . . .
O008 O 0.7010(2) 0.3422(2) 0.41737(17) 0.0327(6) Uani 1 1 d . . . . .
N009 N 0.7063(3) 0.1238(2) 0.59639(18) 0.0248(6) Uani 1 1 d . . . . .
H009 H 0.678514 0.185153 0.561422 0.030 Uiso 1 1 calc R U . . .
C00A C 0.6934(3) 0.6613(2) 0.6215(2) 0.0190(6) Uani 1 1 d . . . . .
C00B C 0.7939(3) 0.6986(3) 0.5914(2) 0.0209(7) Uani 1 1 d . . . . .
H00B H 0.860425 0.685027 0.624489 0.025 Uiso 1 1 calc R U . . .
C00C C 0.7602(3) 0.2321(2) 0.7536(2) 0.0175(6) Uani 1 1 d . . . . .
C00D C 0.7492(3) 0.4360(3) 0.9440(2) 0.0200(6) Uani 1 1 d . . . . .
C00E C 0.4663(3) 0.5557(3) 0.7781(2) 0.0228(7) Uani 1 1 d . . . . .
H00E H 0.497865 0.482367 0.792160 0.027 Uiso 1 1 calc R U . . .
C00F C 0.8447(3) 0.4866(3) 0.5141(2) 0.0202(6) Uani 1 1 d . . . . .
H00F H 0.833004 0.557762 0.481679 0.024 Uiso 1 1 calc R U . . .
C00G C 0.7456(3) 0.2210(2) 0.6803(2) 0.0179(6) Uani 1 1 d . . . . .
C00H C 0.8430(3) 0.4024(3) 0.4916(2) 0.0205(6) Uani 1 1 d . . . . .
C00I C 0.7314(3) 0.1239(3) 0.6712(2) 0.0211(7) Uani 1 1 d . . . . .
C00J C 0.8630(3) 0.3033(3) 0.5644(2) 0.0212(7) Uani 1 1 d . . . . .
H00J H 0.890135 0.234303 0.556068 0.025 Uiso 1 1 calc R U . . .
C00K C 0.7451(3) 0.3168(2) 0.60952(19) 0.0171(6) Uani 1 1 d . . . . .
H00K H 0.675179 0.331702 0.574399 0.021 Uiso 1 1 calc R U . . .
C00L C 0.5941(3) 0.6838(3) 0.5705(2) 0.0228(7) Uani 1 1 d . . . . .
H00L H 0.526286 0.660006 0.589901 0.027 Uiso 1 1 calc R U . . .
C00M C 0.8049(3) 0.6054(3) 0.3143(2) 0.0265(7) Uani 1 1 d . . . . .
H00M H 0.886242 0.578412 0.315122 0.032 Uiso 1 1 calc R U . . .
C00N C 0.4880(3) 0.7377(3) 0.7227(2) 0.0255(7) Uani 1 1 d . . . . .
H00N H 0.534109 0.786716 0.699206 0.031 Uiso 1 1 calc R U . . .
C00O C 0.9346(3) 0.1621(3) 0.9873(2) 0.0266(7) Uani 1 1 d . . . . .
H00O H 0.873603 0.135207 1.015453 0.032 Uiso 1 1 calc R U . . .
C00P C 0.8353(3) 0.5203(3) 1.0214(2) 0.0290(8) Uani 1 1 d . . . . .
H00P H 0.901415 0.526422 1.046719 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.8470(3) 0.4462(3) 0.9823(2) 0.0245(7) Uani 1 1 d . . . . .
H00Q H 0.921235 0.402849 0.981812 0.029 Uiso 1 1 calc R U . . .
C00R C 0.6958(3) 0.7776(3) 0.4624(2) 0.0272(7) Uani 1 1 d . . . . .
H00R H 0.696681 0.816560 0.409502 0.033 Uiso 1 1 calc R U . . .
C00S C 0.6604(3) 0.2263(3) 1.0319(2) 0.0260(7) Uani 1 1 d . . . . .
H00S H 0.715818 0.244519 1.058686 0.031 Uiso 1 1 calc R U . . .
C00T C 0.7949(3) 0.7557(3) 0.5125(2) 0.0237(7) Uani 1 1 d . . . . .
H00T H 0.862396 0.779636 0.492741 0.028 Uiso 1 1 calc R U . . .
C00U C 0.9478(3) 0.3329(3) 0.6133(2) 0.0208(7) Uani 1 1 d . . . . .
H00A H 1.024555 0.335829 0.591041 0.025 Uiso 1 1 calc R U . . .
H00C H 0.957989 0.286662 0.667670 0.025 Uiso 1 1 calc R U . . .
C00V C 0.8690(3) 0.4447(3) 0.6017(2) 0.0187(6) Uani 1 1 d . . . . .
H00V H 0.901441 0.490357 0.624165 0.022 Uiso 1 1 calc R U . . .
C00W C 0.7431(3) 0.7019(3) 0.8152(2) 0.0239(7) Uani 1 1 d . . . . .
H00W H 0.661861 0.723056 0.819496 0.029 Uiso 1 1 calc R U . . .
C00X C 0.5378(3) 0.6281(3) 0.7443(2) 0.0193(6) Uani 1 1 d . . . . .
C00Y C 0.7607(3) 0.0420(3) 0.8118(2) 0.0247(7) Uani 1 1 d . . . . .
H00Y H 0.767865 -0.018444 0.856346 0.030 Uiso 1 1 calc R U . . .
C00Z C 0.8223(3) 0.7412(3) 0.8492(2) 0.0310(8) Uani 1 1 d . . . . .
H00Z H 0.793673 0.788241 0.876163 0.037 Uiso 1 1 calc R U . . .
C010 C 0.7486(3) 0.4164(2) 0.63372(19) 0.0171(6) Uani 1 1 d . . . . .
H010 H 0.682542 0.475532 0.605890 0.021 Uiso 1 1 calc R U . . .
C011 C 0.7719(3) 0.1386(3) 0.8196(2) 0.0200(6) Uani 1 1 d . . . . .
H011 H 0.787411 0.141195 0.869059 0.024 Uiso 1 1 calc R U . . .
C012 C 0.7302(3) 0.5376(3) 0.3495(2) 0.0237(7) Uani 1 1 d . . . . .
C013 C 0.7852(3) 0.6311(3) 0.7748(2) 0.0187(6) Uani 1 1 d . . . . .
C014 C 0.6090(3) 0.5770(3) 0.3471(2) 0.0310(8) Uani 1 1 d . . . . .
H014 H 0.559557 0.531448 0.371088 0.037 Uiso 1 1 calc R U . . .
C015 C 0.6543(3) 0.2612(3) 0.9494(2) 0.0227(7) Uani 1 1 d . . . . .
C016 C 1.0526(3) 0.1071(3) 1.0093(3) 0.0346(9) Uani 1 1 d . . . . .
H016 H 1.070018 0.043340 1.051436 0.042 Uiso 1 1 calc R U . . .
C017 C 1.0002(3) 0.2946(3) 0.8825(2) 0.0265(7) Uani 1 1 d . . . . .
H017 H 0.983326 0.356848 0.838974 0.032 Uiso 1 1 calc R U . . .
C018 C 0.5955(3) 0.7410(3) 0.4917(2) 0.0268(7) Uani 1 1 d . . . . .
H018 H 0.529218 0.755014 0.458384 0.032 Uiso 1 1 calc R U . . .
C019 C 0.9078(3) 0.2565(3) 0.9238(2) 0.0210(7) Uani 1 1 d . . . . .
C01A C 0.6383(3) 0.5014(3) 0.9465(2) 0.0231(7) Uani 1 1 d . . . . .
H01A H 0.571694 0.495342 0.921710 0.028 Uiso 1 1 calc R U . . .
C01B C 0.7391(3) 0.0341(3) 0.7393(2) 0.0246(7) Uani 1 1 d . . . . .
H01B H 0.729733 -0.030604 0.735625 0.030 Uiso 1 1 calc R U . . .
C01C C 0.7252(3) 0.5849(3) 1.0227(2) 0.0294(8) Uani 1 1 d . . . . .
H01C H 0.717254 0.634865 1.048355 0.035 Uiso 1 1 calc R U . . .
C01D C 0.3702(3) 0.7742(3) 0.7359(3) 0.0317(8) Uani 1 1 d . . . . .
H01D H 0.337881 0.847427 0.721494 0.038 Uiso 1 1 calc R U . . .
C01E C 0.6267(3) 0.5748(3) 0.9855(2) 0.0275(8) Uani 1 1 d . . . . .
H01E H 0.552487 0.617647 0.986699 0.033 Uiso 1 1 calc R U . . .
C01F C 0.5838(3) 0.1646(3) 1.0735(3) 0.0333(8) Uani 1 1 d . . . . .
H01F H 0.589644 0.140150 1.127976 0.040 Uiso 1 1 calc R U . . .
C01G C 0.7565(3) 0.7134(3) 0.2782(2) 0.0296(8) Uani 1 1 d . . . . .
H01G H 0.806184 0.759423 0.255585 0.036 Uiso 1 1 calc R U . . .
C01H C 0.3013(3) 0.7021(4) 0.7703(3) 0.0351(9) Uani 1 1 d . . . . .
H01H H 0.222828 0.726984 0.779758 0.042 Uiso 1 1 calc R U . . .
C01I C 0.6348(3) 0.7543(3) 0.2751(2) 0.0330(8) Uani 1 1 d . . . . .
C01J C 0.5619(3) 0.6846(4) 0.3087(3) 0.0359(9) Uani 1 1 d . . . . .
H01J H 0.480039 0.710738 0.305371 0.043 Uiso 1 1 calc R U . . .
C01K C 0.9433(3) 0.7103(3) 0.8427(2) 0.0345(9) Uani 1 1 d . . . . .
H01K H 0.995815 0.736907 0.865197 0.041 Uiso 1 1 calc R U . . .
C01L C 0.3479(3) 0.5932(3) 0.7908(2) 0.0316(8) Uani 1 1 d . . . . .
H01L H 0.300362 0.544912 0.813086 0.038 Uiso 1 1 calc R U . . .
C01M C 0.7226(3) 0.0291(3) 0.5707(2) 0.0261(7) Uani 1 1 d . . . . .
C01N C 1.1434(3) 0.1477(3) 0.9682(2) 0.0326(9) Uani 1 1 d . . . . .
H01N H 1.222025 0.111886 0.983102 0.039 Uiso 1 1 calc R U . . .
C01O C 0.9862(3) 0.6400(3) 0.8030(2) 0.0338(8) Uani 1 1 d . . . . .
H01O H 1.067522 0.620447 0.797992 0.041 Uiso 1 1 calc R U . . .
C01P C 0.9084(3) 0.5986(3) 0.7707(2) 0.0247(7) Uani 1 1 d . . . . .
H01P H 0.938102 0.548829 0.746087 0.030 Uiso 1 1 calc R U . . .
C01Q C 1.1172(3) 0.2414(3) 0.9050(2) 0.0322(8) Uani 1 1 d . . . . .
H01Q H 1.178278 0.268893 0.877445 0.039 Uiso 1 1 calc R U . . .
C01R C 0.4989(3) 0.1394(3) 1.0342(3) 0.0363(9) Uani 1 1 d . . . . .
H01R H 0.448424 0.097366 1.062258 0.044 Uiso 1 1 calc R U . . .
C01S C 0.5665(3) 0.2371(3) 0.9108(2) 0.0267(7) Uani 1 1 d . . . . .
H01S H 0.559733 0.261669 0.856313 0.032 Uiso 1 1 calc R U . . .
C01T C 0.8471(4) -0.0432(3) 0.5957(3) 0.0401(10) Uani 1 1 d . . . . .
H01I H 0.905721 -0.002306 0.575411 0.060 Uiso 1 1 calc R U . . .
H01M H 0.856698 -0.101484 0.575526 0.060 Uiso 1 1 calc R U . . .
H01T H 0.856716 -0.071176 0.651887 0.060 Uiso 1 1 calc R U . . .
C01U C 0.4891(3) 0.1770(3) 0.9528(3) 0.0346(9) Uani 1 1 d . . . . .
H01U H 0.430513 0.161792 0.926358 0.041 Uiso 1 1 calc R U . . .
C01V C 0.7080(4) 0.0740(3) 0.4816(3) 0.0371(9) Uani 1 1 d . . . . .
H01V H 0.634898 0.127210 0.465824 0.056 Uiso 1 1 calc R U . . .
H01W H 0.706381 0.017122 0.461433 0.056 Uiso 1 1 calc R U . . .
H01X H 0.773349 0.106115 0.461318 0.056 Uiso 1 1 calc R U . . .
C01W C 0.6255(3) -0.0324(3) 0.5996(3) 0.0344(9) Uani 1 1 d . . . . .
H01Y H 0.630935 -0.059754 0.655869 0.052 Uiso 1 1 calc R U . . .
H H 0.635333 -0.090901 0.579702 0.052 Uiso 1 1 calc R U . . .
HA H 0.549146 0.014824 0.581505 0.052 Uiso 1 1 calc R U . . .
C01X C 0.5829(4) 0.8729(4) 0.2375(3) 0.0488(11) Uani 1 1 d . . . . .
H01Z H 0.574749 0.906620 0.276848 0.073 Uiso 1 1 calc R U . . .
HB H 0.506257 0.883436 0.212659 0.073 Uiso 1 1 calc R U . . .
HC H 0.634598 0.904035 0.198956 0.073 Uiso 1 1 calc R U . . .
C01Y C 1.0375(4) 0.0255(4) 0.7419(3) 0.0426(10) Uani 1 1 d . . . . .
HD H 0.984495 0.092149 0.740977 0.051 Uiso 0.4 1 calc R U P A 2
HE H 0.990092 -0.026179 0.743958 0.051 Uiso 0.4 1 calc R U P A 2
H01 H 1.015168 -0.042829 0.753954 0.051 Uiso 0.6 1 calc R U P B 1
HF H 0.965019 0.081132 0.730932 0.051 Uiso 0.6 1 calc R U P B 1
Cl1 Cl 1.1367(6) -0.0220(6) 0.8221(4) 0.077(2) Uani 0.4 1 d . . P C 2
Cl27 Cl 1.1162(3) 0.0260(3) 0.8246(2) 0.0630(9) Uani 0.6 1 d . . P C 1


_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
Pd01 P002 2.3713(8) . ?
Pd01 P03 2.3803(8) . ?
Pd01 C00C 2.084(3) . ?
Pd01 C010 2.072(3) . ?
P002 C00A 1.846(4) . ?
P002 C00X 1.828(3) . ?
P002 C013 1.830(3) . ?
P03 C00D 1.838(3) . ?
P03 C015 1.839(4) . ?
P03 C019 1.840(3) . ?
S004 O007 1.443(3) . ?
S004 O008 1.441(3) . ?
S004 C00H 1.736(3) . ?
S004 C012 1.770(4) . ?
Cl05 C01Y 1.754(5) . ?
N009 H009 0.8600 . ?
N009 C00I 1.391(4) . ?
N009 C01M 1.479(4) . ?
C00A C00B 1.397(5) . ?
C00A C00L 1.401(5) . ?
C00B H00B 0.9300 . ?
C00B C00T 1.384(5) . ?
C00C C00G 1.400(5) . ?
C00C C011 1.409(5) . ?
C00D C00Q 1.390(5) . ?
C00D C01A 1.400(5) . ?
C00E H00E 0.9300 . ?
C00E C00X 1.399(5) . ?
C00E C01L 1.396(5) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.337(4) . ?
C00F C00V 1.507(5) . ?
C00G C00I 1.424(4) . ?
C00G C00K 1.493(5) . ?
C00H C00J 1.516(5) . ?
C00I C01B 1.405(5) . ?
C00J H00J 0.9800 . ?
C00J C00K 1.583(4) . ?
C00J C00U 1.531(4) . ?
C00K H00K 0.9800 . ?
C00K C010 1.559(4) . ?
C00L H00L 0.9300 . ?
C00L C018 1.383(5) . ?
C00M H00M 0.9300 . ?
C00M C012 1.390(5) . ?
C00M C01G 1.382(6) . ?
C00N H00N 0.9300 . ?
C00N C00X 1.394(5) . ?
C00N C01D 1.389(5) . ?
C00O H00O 0.9300 . ?
C00O C016 1.398(5) . ?
C00O C019 1.386(5) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.393(5) . ?
C00P C01C 1.382(5) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00T 1.389(5) . ?
C00R C018 1.386(5) . ?
C00S H00S 0.9300 . ?
C00S C015 1.410(5) . ?
C00S C01F 1.388(6) . ?
C00T H00T 0.9300 . ?
C00U H00A 0.9700 . ?
C00U H00C 0.9700 . ?
C00U C00V 1.539(4) . ?
C00V H00V 0.9800 . ?
C00V C010 1.573(4) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.395(5) . ?
C00W C013 1.393(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C011 1.396(5) . ?
C00Y C01B 1.383(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C01K 1.384(6) . ?
C010 H010 0.9800 . ?
C011 H011 0.9300 . ?
C012 C014 1.382(5) . ?
C013 C01P 1.404(5) . ?
C014 H014 0.9300 . ?
C014 C01J 1.381(6) . ?
C015 C01S 1.393(5) . ?
C016 H016 0.9300 . ?
C016 C01N 1.381(6) . ?
C017 H017 0.9300 . ?
C017 C019 1.387(5) . ?
C017 C01Q 1.383(5) . ?
C018 H018 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01E 1.381(5) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01E 1.386(5) . ?
C01D H01D 0.9300 . ?
C01D C01H 1.376(6) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01R 1.384(6) . ?
C01G H01G 0.9300 . ?
C01G C01I 1.389(5) . ?
C01H H01H 0.9300 . ?
C01H C01L 1.382(6) . ?
C01I C01J 1.386(6) . ?
C01I C01X 1.510(6) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01K C01O 1.381(6) . ?
C01L H01L 0.9300 . ?
C01M C01T 1.532(5) . ?
C01M C01V 1.523(6) . ?
C01M C01W 1.524(5) . ?
C01N H01N 0.9300 . ?
C01N C01Q 1.377(6) . ?
C01O H01O 0.9300 . ?
C01O C01P 1.386(5) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C01U 1.390(6) . ?
C01S H01S 0.9300 . ?
C01S C01U 1.388(6) . ?
C01T H01I 0.9600 . ?
C01T H01M 0.9600 . ?
C01T H01T 0.9600 . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9600 . ?
C01V H01W 0.9600 . ?
C01V H01X 0.9600 . ?
C01W H01Y 0.9600 . ?
C01W H 0.9600 . ?
C01W HA 0.9600 . ?
C01X H01Z 0.9600 . ?
C01X HB 0.9600 . ?
C01X HC 0.9600 . ?
C01Y HD 0.9700 . ?
C01Y HE 0.9700 . ?
C01Y H01 0.9700 . ?
C01Y HF 0.9700 . ?
C01Y Cl1 1.719(8) . ?
C01Y Cl27 1.768(6) . ?

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
P002 Pd01 P03 97.19(3) . . ?
C00C Pd01 P002 166.56(9) . . ?
C00C Pd01 P03 94.47(9) . . ?
C010 Pd01 P002 88.38(9) . . ?
C010 Pd01 P03 171.93(8) . . ?
C010 Pd01 C00C 80.75(13) . . ?
C00A P002 Pd01 116.74(9) . . ?
C00X P002 Pd01 113.44(11) . . ?
C00X P002 C00A 100.07(15) . . ?
C00X P002 C013 106.46(14) . . ?
C013 P002 Pd01 116.23(11) . . ?
C013 P002 C00A 102.00(15) . . ?
C00D P03 Pd01 123.60(12) . . ?
C00D P03 C015 98.86(15) . . ?
C00D P03 C019 100.94(14) . . ?
C015 P03 Pd01 118.20(11) . . ?
C015 P03 C019 106.45(16) . . ?
C019 P03 Pd01 106.61(11) . . ?
O007 S004 C00H 109.16(15) . . ?
O007 S004 C012 108.29(17) . . ?
O008 S004 O007 118.49(16) . . ?
O008 S004 C00H 106.93(16) . . ?
O008 S004 C012 108.94(16) . . ?
C00H S004 C012 104.10(16) . . ?
C00I N009 H009 116.6 . . ?
C00I N009 C01M 126.8(3) . . ?
C01M N009 H009 116.6 . . ?
C00B C00A P002 122.0(2) . . ?
C00B C00A C00L 118.7(3) . . ?
C00L C00A P002 119.2(3) . . ?
C00A C00B H00B 119.9 . . ?
C00T C00B C00A 120.2(3) . . ?
C00T C00B H00B 119.9 . . ?
C00G C00C Pd01 115.7(2) . . ?
C00G C00C C011 116.7(3) . . ?
C011 C00C Pd01 127.1(2) . . ?
C00Q C00D P03 123.5(2) . . ?
C00Q C00D C01A 118.3(3) . . ?
C01A C00D P03 118.1(2) . . ?
C00X C00E H00E 119.9 . . ?
C01L C00E H00E 119.9 . . ?
C01L C00E C00X 120.2(3) . . ?
C00H C00F H00F 126.4 . . ?
C00H C00F C00V 107.2(3) . . ?
C00V C00F H00F 126.4 . . ?
C00C C00G C00I 123.1(3) . . ?
C00C C00G C00K 117.3(3) . . ?
C00I C00G C00K 119.7(3) . . ?
C00F C00H S004 128.7(3) . . ?
C00F C00H C00J 107.9(3) . . ?
C00J C00H S004 121.9(2) . . ?
N009 C00I C00G 118.7(3) . . ?
N009 C00I C01B 123.6(3) . . ?
C01B C00I C00G 117.7(3) . . ?
C00H C00J H00J 116.3 . . ?
C00H C00J C00K 104.8(2) . . ?
C00H C00J C00U 99.8(3) . . ?
C00K C00J H00J 116.3 . . ?
C00U C00J H00J 116.3 . . ?
C00U C00J C00K 100.9(2) . . ?
C00G C00K C00J 112.0(2) . . ?
C00G C00K H00K 110.5 . . ?
C00G C00K C010 110.5(3) . . ?
C00J C00K H00K 110.5 . . ?
C010 C00K C00J 102.6(2) . . ?
C010 C00K H00K 110.5 . . ?
C00A C00L H00L 119.6 . . ?
C018 C00L C00A 120.8(3) . . ?
C018 C00L H00L 119.6 . . ?
C012 C00M H00M 120.5 . . ?
C01G C00M H00M 120.5 . . ?
C01G C00M C012 119.1(3) . . ?
C00X C00N H00N 119.7 . . ?
C01D C00N H00N 119.7 . . ?
C01D C00N C00X 120.6(3) . . ?
C016 C00O H00O 119.8 . . ?
C019 C00O H00O 119.8 . . ?
C019 C00O C016 120.4(4) . . ?
C00Q C00P H00P 120.0 . . ?
C01C C00P H00P 120.0 . . ?
C01C C00P C00Q 120.0(3) . . ?
C00D C00Q C00P 120.9(3) . . ?
C00D C00Q H00Q 119.6 . . ?
C00P C00Q H00Q 119.6 . . ?
C00T C00R H00R 120.2 . . ?
C018 C00R H00R 120.2 . . ?
C018 C00R C00T 119.7(4) . . ?
C015 C00S H00S 119.9 . . ?
C01F C00S H00S 119.9 . . ?
C01F C00S C015 120.2(3) . . ?
C00B C00T C00R 120.6(3) . . ?
C00B C00T H00T 119.7 . . ?
C00R C00T H00T 119.7 . . ?
C00J C00U H00A 112.9 . . ?
C00J C00U H00C 112.9 . . ?
C00J C00U C00V 94.2(2) . . ?
H00A C00U H00C 110.3 . . ?
C00V C00U H00A 112.9 . . ?
C00V C00U H00C 112.9 . . ?
C00F C00V C00U 100.8(3) . . ?
C00F C00V H00V 116.2 . . ?
C00F C00V C010 103.4(2) . . ?
C00U C00V H00V 116.2 . . ?
C00U C00V C010 101.7(3) . . ?
C010 C00V H00V 116.2 . . ?
C00Z C00W H00W 119.8 . . ?
C013 C00W H00W 119.8 . . ?
C013 C00W C00Z 120.4(3) . . ?
C00E C00X P002 119.3(2) . . ?
C00N C00X P002 121.8(3) . . ?
C00N C00X C00E 118.8(3) . . ?
C011 C00Y H00Y 119.2 . . ?
C01B C00Y H00Y 119.2 . . ?
C01B C00Y C011 121.5(4) . . ?
C00W C00Z H00Z 119.9 . . ?
C01K C00Z C00W 120.1(3) . . ?
C01K C00Z H00Z 119.9 . . ?
Pd01 C010 H010 109.1 . . ?
C00K C010 Pd01 114.1(2) . . ?
C00K C010 C00V 102.7(2) . . ?
C00K C010 H010 109.1 . . ?
C00V C010 Pd01 112.5(2) . . ?
C00V C010 H010 109.1 . . ?
C00C C011 H011 119.6 . . ?
C00Y C011 C00C 120.9(3) . . ?
C00Y C011 H011 119.6 . . ?
C00M C012 S004 118.9(3) . . ?
C014 C012 S004 120.4(3) . . ?
C014 C012 C00M 120.6(3) . . ?
C00W C013 P002 124.8(2) . . ?
C00W C013 C01P 118.6(3) . . ?
C01P C013 P002 116.6(2) . . ?
C012 C014 H014 120.2 . . ?
C01J C014 C012 119.5(4) . . ?
C01J C014 H014 120.2 . . ?
C00S C015 P03 121.7(3) . . ?
C01S C015 P03 119.7(3) . . ?
C01S C015 C00S 118.6(3) . . ?
C00O C016 H016 120.1 . . ?
C01N C016 C00O 119.8(4) . . ?
C01N C016 H016 120.1 . . ?
C019 C017 H017 119.5 . . ?
C01Q C017 H017 119.5 . . ?
C01Q C017 C019 120.9(4) . . ?
C00L C018 C00R 120.1(3) . . ?
C00L C018 H018 120.0 . . ?
C00R C018 H018 120.0 . . ?
C00O C019 P03 124.5(3) . . ?
C00O C019 C017 118.7(3) . . ?
C017 C019 P03 116.7(3) . . ?
C00D C01A H01A 119.6 . . ?
C01E C01A C00D 120.8(3) . . ?
C01E C01A H01A 119.6 . . ?
C00I C01B H01B 120.1 . . ?
C00Y C01B C00I 119.9(3) . . ?
C00Y C01B H01B 120.1 . . ?
C00P C01C H01C 120.1 . . ?
C00P C01C C01E 119.8(3) . . ?
C01E C01C H01C 120.1 . . ?
C00N C01D H01D 120.0 . . ?
C01H C01D C00N 120.1(3) . . ?
C01H C01D H01D 120.0 . . ?
C01A C01E C01C 120.3(3) . . ?
C01A C01E H01E 119.8 . . ?
C01C C01E H01E 119.8 . . ?
C00S C01F H01F 119.8 . . ?
C01R C01F C00S 120.3(4) . . ?
C01R C01F H01F 119.8 . . ?
C00M C01G H01G 119.5 . . ?
C00M C01G C01I 121.0(4) . . ?
C01I C01G H01G 119.5 . . ?
C01D C01H H01H 119.8 . . ?
C01D C01H C01L 120.5(3) . . ?
C01L C01H H01H 119.8 . . ?
C01G C01I C01X 120.8(4) . . ?
C01J C01I C01G 118.8(4) . . ?
C01J C01I C01X 120.4(4) . . ?
C014 C01J C01I 120.9(3) . . ?
C014 C01J H01J 119.6 . . ?
C01I C01J H01J 119.6 . . ?
C00Z C01K H01K 119.9 . . ?
C01O C01K C00Z 120.2(3) . . ?
C01O C01K H01K 119.9 . . ?
C00E C01L H01L 120.1 . . ?
C01H C01L C00E 119.8(4) . . ?
C01H C01L H01L 120.1 . . ?
N009 C01M C01T 111.4(3) . . ?
N009 C01M C01V 105.3(3) . . ?
N009 C01M C01W 111.1(3) . . ?
C01V C01M C01T 109.4(3) . . ?
C01V C01M C01W 107.6(3) . . ?
C01W C01M C01T 111.9(3) . . ?
C016 C01N H01N 120.0 . . ?
C01Q C01N C016 119.9(3) . . ?
C01Q C01N H01N 120.0 . . ?
C01K C01O H01O 119.9 . . ?
C01K C01O C01P 120.1(3) . . ?
C01P C01O H01O 119.9 . . ?
C013 C01P H01P 119.7 . . ?
C01O C01P C013 120.6(3) . . ?
C01O C01P H01P 119.7 . . ?
C017 C01Q H01Q 119.9 . . ?
C01N C01Q C017 120.1(4) . . ?
C01N C01Q H01Q 119.9 . . ?
C01F C01R H01R 120.0 . . ?
C01F C01R C01U 119.9(4) . . ?
C01U C01R H01R 120.0 . . ?
C015 C01S H01S 119.6 . . ?
C01U C01S C015 120.8(4) . . ?
C01U C01S H01S 119.6 . . ?
C01M C01T H01I 109.5 . . ?
C01M C01T H01M 109.5 . . ?
C01M C01T H01T 109.5 . . ?
H01I C01T H01M 109.5 . . ?
H01I C01T H01T 109.5 . . ?
H01M C01T H01T 109.5 . . ?
C01R C01U H01U 120.0 . . ?
C01S C01U C01R 120.1(4) . . ?
C01S C01U H01U 120.0 . . ?
C01M C01V H01V 109.5 . . ?
C01M C01V H01W 109.5 . . ?
C01M C01V H01X 109.5 . . ?
H01V C01V H01W 109.5 . . ?
H01V C01V H01X 109.5 . . ?
H01W C01V H01X 109.5 . . ?
C01M C01W H01Y 109.5 . . ?
C01M C01W H 109.5 . . ?
C01M C01W HA 109.5 . . ?
H01Y C01W H 109.5 . . ?
H01Y C01W HA 109.5 . . ?
H C01W HA 109.5 . . ?
C01I C01X H01Z 109.5 . . ?
C01I C01X HB 109.5 . . ?
C01I C01X HC 109.5 . . ?
H01Z C01X HB 109.5 . . ?
H01Z C01X HC 109.5 . . ?
HB C01X HC 109.5 . . ?
Cl05 C01Y HD 110.2 . . ?
Cl05 C01Y HE 110.2 . . ?
Cl05 C01Y H01 109.0 . . ?
Cl05 C01Y HF 109.0 . . ?
Cl05 C01Y Cl27 112.8(3) . . ?
HD C01Y HE 108.5 . . ?
H01 C01Y HF 107.8 . . ?
Cl1 C01Y Cl05 107.4(3) . . ?
Cl1 C01Y HD 110.2 . . ?
Cl1 C01Y HE 110.2 . . ?
Cl27 C01Y H01 109.0 . . ?
Cl27 C01Y HF 109.0 . . ?

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
Pd01 P002 C00A C00B -93.4(2) . . . . ?
Pd01 P002 C00A C00L 83.1(2) . . . . ?
Pd01 P002 C00X C00E 4.5(3) . . . . ?
Pd01 P002 C00X C00N -172.2(2) . . . . ?
Pd01 P002 C013 C00W -130.7(3) . . . . ?
Pd01 P002 C013 C01P 50.0(3) . . . . ?
Pd01 P03 C00D C00Q -108.0(3) . . . . ?
Pd01 P03 C00D C01A 73.4(3) . . . . ?
Pd01 P03 C015 C00S 178.2(2) . . . . ?
Pd01 P03 C015 C01S -2.9(3) . . . . ?
Pd01 P03 C019 C00O -136.1(3) . . . . ?
Pd01 P03 C019 C017 46.4(3) . . . . ?
Pd01 C00C C00G C00I -166.6(2) . . . . ?
Pd01 C00C C00G C00K 13.4(3) . . . . ?
Pd01 C00C C011 C00Y 167.1(2) . . . . ?
P002 C00A C00B C00T 175.9(2) . . . . ?
P002 C00A C00L C018 -176.0(2) . . . . ?
P002 C013 C01P C01O 176.4(3) . . . . ?
P03 C00D C00Q C00P -179.3(3) . . . . ?
P03 C00D C01A C01E 179.3(3) . . . . ?
P03 C015 C01S C01U 179.0(3) . . . . ?
S004 C00H C00J C00K -97.0(3) . . . . ?
S004 C00H C00J C00U 158.8(2) . . . . ?
S004 C012 C014 C01J 177.2(3) . . . . ?
O007 S004 C00H C00F 109.3(3) . . . . ?
O007 S004 C00H C00J -86.7(3) . . . . ?
O007 S004 C012 C00M -36.8(3) . . . . ?
O007 S004 C012 C014 146.6(3) . . . . ?
O008 S004 C00H C00F -121.4(3) . . . . ?
O008 S004 C00H C00J 42.6(3) . . . . ?
O008 S004 C012 C00M -166.9(3) . . . . ?
O008 S004 C012 C014 16.4(3) . . . . ?
N009 C00I C01B C00Y -178.0(3) . . . . ?
C00A P002 C00X C00E 129.6(3) . . . . ?
C00A P002 C00X C00N -47.1(3) . . . . ?
C00A P002 C013 C00W 101.1(3) . . . . ?
C00A P002 C013 C01P -78.1(3) . . . . ?
C00A C00B C00T C00R 0.7(5) . . . . ?
C00A C00L C018 C00R -0.5(5) . . . . ?
C00B C00A C00L C018 0.6(4) . . . . ?
C00C C00G C00I N009 174.1(3) . . . . ?
C00C C00G C00I C01B -3.6(5) . . . . ?
C00C C00G C00K C00J 107.8(3) . . . . ?
C00C C00G C00K C010 -5.9(4) . . . . ?
C00D P03 C015 C00S -45.8(3) . . . . ?
C00D P03 C015 C01S 133.1(3) . . . . ?
C00D P03 C019 C00O 93.7(3) . . . . ?
C00D P03 C019 C017 -83.8(3) . . . . ?
C00D C01A C01E C01C 0.1(6) . . . . ?
C00F C00H C00J C00K 69.9(3) . . . . ?
C00F C00H C00J C00U -34.3(3) . . . . ?
C00F C00V C010 Pd01 -166.97(19) . . . . ?
C00F C00V C010 C00K 69.9(3) . . . . ?
C00G C00C C011 C00Y -4.5(4) . . . . ?
C00G C00I C01B C00Y -0.4(5) . . . . ?
C00G C00K C010 Pd01 -4.1(3) . . . . ?
C00G C00K C010 C00V 117.9(3) . . . . ?
C00H S004 C012 C00M 79.3(3) . . . . ?
C00H S004 C012 C014 -97.4(3) . . . . ?
C00H C00F C00V C00U 31.8(3) . . . . ?
C00H C00F C00V C010 -73.2(3) . . . . ?
C00H C00J C00K C00G 175.5(2) . . . . ?
C00H C00J C00K C010 -66.1(3) . . . . ?
C00H C00J C00U C00V 49.9(3) . . . . ?
C00I N009 C01M C01T -49.7(5) . . . . ?
C00I N009 C01M C01V -168.1(3) . . . . ?
C00I N009 C01M C01W 75.7(4) . . . . ?
C00I C00G C00K C00J -72.3(3) . . . . ?
C00I C00G C00K C010 174.1(3) . . . . ?
C00J C00K C010 Pd01 -123.6(2) . . . . ?
C00J C00K C010 C00V -1.6(3) . . . . ?
C00J C00U C00V C00F -49.6(3) . . . . ?
C00J C00U C00V C010 56.7(3) . . . . ?
C00K C00G C00I N009 -5.9(4) . . . . ?
C00K C00G C00I C01B 176.4(3) . . . . ?
C00K C00J C00U C00V -57.4(3) . . . . ?
C00L C00A C00B C00T -0.7(4) . . . . ?
C00M C012 C014 C01J 0.6(5) . . . . ?
C00M C01G C01I C01J -0.3(6) . . . . ?
C00M C01G C01I C01X 178.3(4) . . . . ?
C00N C01D C01H C01L -1.0(6) . . . . ?
C00O C016 C01N C01Q -1.0(6) . . . . ?
C00P C01C C01E C01A -0.7(6) . . . . ?
C00Q C00D C01A C01E 0.6(5) . . . . ?
C00Q C00P C01C C01E 0.6(6) . . . . ?
C00S C015 C01S C01U -2.1(5) . . . . ?
C00S C01F C01R C01U -0.8(6) . . . . ?
C00T C00R C018 C00L 0.5(5) . . . . ?
C00U C00J C00K C00G -81.2(3) . . . . ?
C00U C00J C00K C010 37.2(3) . . . . ?
C00U C00V C010 Pd01 88.7(2) . . . . ?
C00U C00V C010 C00K -34.4(3) . . . . ?
C00V C00F C00H S004 167.2(2) . . . . ?
C00V C00F C00H C00J 1.5(3) . . . . ?
C00W C00Z C01K C01O -0.3(6) . . . . ?
C00W C013 C01P C01O -2.9(6) . . . . ?
C00X P002 C00A C00B 143.8(2) . . . . ?
C00X P002 C00A C00L -39.7(3) . . . . ?
C00X P002 C013 C00W -3.3(4) . . . . ?
C00X P002 C013 C01P 177.4(3) . . . . ?
C00X C00E C01L C01H -0.3(6) . . . . ?
C00X C00N C01D C01H -0.3(6) . . . . ?
C00Z C00W C013 P002 -177.9(3) . . . . ?
C00Z C00W C013 C01P 1.4(5) . . . . ?
C00Z C01K C01O C01P -1.2(6) . . . . ?
C011 C00C C00G C00I 6.0(4) . . . . ?
C011 C00C C00G C00K -174.0(3) . . . . ?
C011 C00Y C01B C00I 1.8(5) . . . . ?
C012 S004 C00H C00F -6.1(3) . . . . ?
C012 S004 C00H C00J 157.8(2) . . . . ?
C012 C00M C01G C01I -1.4(6) . . . . ?
C012 C014 C01J C01I -2.4(6) . . . . ?
C013 P002 C00A C00B 34.4(3) . . . . ?
C013 P002 C00A C00L -149.1(2) . . . . ?
C013 P002 C00X C00E -124.6(3) . . . . ?
C013 P002 C00X C00N 58.7(3) . . . . ?
C013 C00W C00Z C01K 0.2(6) . . . . ?
C015 P03 C00D C00Q 119.3(3) . . . . ?
C015 P03 C00D C01A -59.3(3) . . . . ?
C015 P03 C019 C00O -9.0(3) . . . . ?
C015 P03 C019 C017 173.5(3) . . . . ?
C015 C00S C01F C01R -1.7(5) . . . . ?
C015 C01S C01U C01R -0.4(5) . . . . ?
C016 C00O C019 P03 -177.0(3) . . . . ?
C016 C00O C019 C017 0.4(5) . . . . ?
C016 C01N C01Q C017 -0.3(6) . . . . ?
C018 C00R C00T C00B -0.6(5) . . . . ?
C019 P03 C00D C00Q 10.6(3) . . . . ?
C019 P03 C00D C01A -168.0(3) . . . . ?
C019 P03 C015 C00S 58.5(3) . . . . ?
C019 P03 C015 C01S -122.7(3) . . . . ?
C019 C00O C016 C01N 0.9(6) . . . . ?
C019 C017 C01Q C01N 1.6(6) . . . . ?
C01A C00D C00Q C00P -0.7(6) . . . . ?
C01B C00Y C011 C00C 0.8(5) . . . . ?
C01C C00P C00Q C00D 0.2(6) . . . . ?
C01D C00N C00X P002 177.9(3) . . . . ?
C01D C00N C00X C00E 1.3(5) . . . . ?
C01D C01H C01L C00E 1.3(6) . . . . ?
C01F C00S C015 P03 -178.0(3) . . . . ?
C01F C00S C015 C01S 3.1(5) . . . . ?
C01F C01R C01U C01S 1.8(6) . . . . ?
C01G C00M C012 S004 -175.3(3) . . . . ?
C01G C00M C012 C014 1.3(5) . . . . ?
C01G C01I C01J C014 2.2(6) . . . . ?
C01K C01O C01P C013 2.9(6) . . . . ?
C01L C00E C00X P002 -177.7(3) . . . . ?
C01L C00E C00X C00N -1.0(5) . . . . ?
C01M N009 C00I C00G 160.8(3) . . . . ?
C01M N009 C00I C01B -21.7(5) . . . . ?
C01Q C017 C019 P03 176.0(3) . . . . ?
C01Q C017 C019 C00O -1.6(5) . . . . ?
C01X C01I C01J C014 -176.4(4) . . . . ?

_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 1.368
_oxdiff_exptl_absorpt_empirical_full_min 0.754
####################################################################### 
# 
# 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_anyang_0921_3
_database_code_depnum_ccdc_archive 'CCDC 2047891'
loop_
_audit_author_name
_audit_author_address
ay
;lanzhou university
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H35 N O5'
_chemical_formula_sum            'C25 H35 N O5'
_chemical_formula_weight         429.54
_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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   11.0067(3)
_cell_length_b                   9.2663(2)
_cell_length_c                   24.1638(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.360(3)
_cell_angle_gamma                90
_cell_volume                     2431.67(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3140
_cell_measurement_temperature    293.77(10)
_cell_measurement_theta_max      69.2790
_cell_measurement_theta_min      4.7210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7101
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         4.190
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.77(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    122.00 177.00   1.00    2.00    --  108.00  77.00  90.00   55
  2  ω     87.00 166.00   1.00    2.00    --  108.00  63.00   0.00   79
  3  ω     90.00 174.00   1.00    2.00    --  108.00  63.00 120.00   84
  4  ω     89.00 137.00   1.00    2.00    --  108.00  63.00 150.00   48
  5  ω     78.00 171.00   1.00    2.00    --  108.00  77.00  30.00   93
  6  ω     70.00  96.00   1.00    2.00    --  108.00 -63.00 -90.00   26
  7  ω     65.00  93.00   1.00    2.00    --   54.00-125.00-150.00   28
  8  ω     47.00 131.00   1.00    2.00    --  108.00 -77.00 -90.00   84
  9  ω     34.00 123.00   1.00    2.00    --   54.00  57.00  30.00   89
 10  ω     37.00  77.00   1.00    2.00    --  108.00-111.00 -90.00   40
 11  ω     -4.00  83.00   1.00    2.00    --   54.00 -77.00-120.00   87
 12  ω    -22.00  11.00   1.00    1.00    --    0.00 -57.00-180.00   33
 13  ω    -68.00 -36.00   1.00    1.00    --    0.00 -57.00-180.00   32
 14  ω    -47.00 -21.00   1.00    1.00    --    0.00 110.00 -70.00   26
 15  ω     -3.00  75.00   1.00    2.00    --   54.00 -57.00 120.00   78
 16  ω     26.00  58.00   1.00    1.00    --    0.00  57.00-150.00   32
 17  ω    -23.00   3.00   1.00    1.00    --    0.00  91.00  34.00   26
 18  ω    -19.00  16.00   1.00    1.00    --    0.00  57.00-150.00   35
 19  ω     46.00  93.00   1.00    2.00    --   54.00  57.00-120.00   47
 20  ω     39.00 122.00   1.00    2.00    --   54.00  57.00 120.00   83
 21  ω     43.00  68.00   1.00    2.00    --   54.00  57.00-180.00   25
 22  ω    -14.00  62.00   1.00    2.00    --   54.00 -57.00 -30.00   76
 23  ω     78.00 178.00   1.00    2.00    --  108.00  77.00 -30.00  100
 24  ω    101.00 147.00   1.00    2.00    --  108.00 111.00  60.00   46
 25  ω    121.00 146.00   1.00    2.00    --  108.00 111.00 150.00   25
 26  ω    100.00 150.00   1.00    2.00    --  108.00  63.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0267890000
_diffrn_orient_matrix_UB_12      -0.1403850000
_diffrn_orient_matrix_UB_13      -0.0298746000
_diffrn_orient_matrix_UB_21      -0.0721569000
_diffrn_orient_matrix_UB_22      0.0584882000
_diffrn_orient_matrix_UB_23      -0.0554971000
_diffrn_orient_matrix_UB_31      0.1191130000
_diffrn_orient_matrix_UB_32      0.0670524000
_diffrn_orient_matrix_UB_33      -0.0143916000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.707
_reflns_Friedel_fraction_full    0.808
_reflns_Friedel_fraction_max     0.808
_reflns_number_gt                3513
_reflns_number_total             3898
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1301 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3898
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.059
_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)+(0.0578P)²+0.4891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1115
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(O007) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O00M)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O007(0.5) H00H(0.5) H00E(0.5) O00M(0.5) H00O(0.5) H00P(0.5)
 H00M(0.5) H00N(0.5) O19(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C4(0.5)
 H4A(0.5) H4B(0.5) H4C(0.5) C3AA(0.5) H3AA(0.5) H3AB(0.5) H3AC(0.5) C4AA(0.5)
 H4AA(0.5) H4AB(0.5) H4AC(0.5) O5(0.5)
4.a Ternary CH refined with riding coordinates:
 C009(H009), C00C(H00C), C00D(H00D), C00G(H00G), C00H(H00H), C00H(H00E),
 C00O(H00Q)
4.b Secondary CH2 refined with riding coordinates:
 C00N(H00O,H00P), C00N(H00M,H00N), C1(H1A,H1B), C2(H2A,H2B)
4.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00A), C00B(H00B), C00F(H00F), C00I(H00I)
4.d Idealised Me refined as rotating group:
 C00L(H00J,H00K,H00L), C0AA(H0AA,H0AB,H0AC), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC), C3AA(H3AA,H3AB,H3AC), C4AA(H4AA,
 H4AB,H4AC)
;
_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
O001 O -0.35368(16) -0.5730(2) -0.48955(7) 0.0572(5) Uani 1 1 d . . . . .
N002 N -0.5062(3) -0.6495(3) -0.73758(11) 0.0706(7) Uani 1 1 d . . . . .
O003 O -0.3280(2) -0.2679(2) -0.54735(10) 0.0821(7) Uani 1 1 d . . . . .
C004 C -0.4726(3) -0.7126(3) -0.68572(13) 0.0600(7) Uani 1 1 d . . . . .
C005 C -0.4476(2) -0.6020(3) -0.64576(11) 0.0524(6) Uani 1 1 d . . . . .
C006 C -0.4692(3) -0.4689(3) -0.67530(13) 0.0655(8) Uani 1 1 d . . . . .
H006 H -0.461062 -0.376487 -0.660092 0.079 Uiso 1 1 calc R . . . .
O007 O -0.0442(17) -0.593(2) -0.4093(7) 0.071(4) Uani 0.5 1 d . U P A 1
O008 O -0.1903(2) -0.3170(3) -0.46945(10) 0.0879(8) Uani 1 1 d . . . . .
C009 C -0.2891(3) -0.4113(3) -0.55437(12) 0.0553(7) Uani 1 1 d . . . . .
H009 H -0.262301 -0.425110 -0.590738 0.066 Uiso 1 1 calc R . . . .
C00A C -0.4069(3) -0.7815(4) -0.57429(13) 0.0645(8) Uani 1 1 d . . . . .
H00A H -0.386001 -0.807516 -0.536777 0.077 Uiso 1 1 calc R . . . .
C00B C -0.4318(4) -0.8903(4) -0.61512(15) 0.0777(10) Uani 1 1 d . . . . .
H00B H -0.425898 -0.986597 -0.604133 0.093 Uiso 1 1 calc R . . . .
C00C C -0.2221(2) -0.5735(3) -0.47804(12) 0.0546(6) Uani 1 1 d . . . . .
H00C H -0.191338 -0.657945 -0.495887 0.066 Uiso 1 1 calc R . . . .
C00D C -0.3898(2) -0.5188(3) -0.54554(11) 0.0499(6) Uani 1 1 d . . . . .
H00D H -0.466886 -0.465050 -0.546639 0.060 Uiso 1 1 calc R . . . .
C00E C -0.4126(2) -0.6388(3) -0.58832(12) 0.0507(6) Uani 1 1 d . . . . .
C00F C -0.5040(4) -0.5042(4) -0.73013(15) 0.0759(10) Uani 1 1 d . . . . .
H00F H -0.523763 -0.437365 -0.758908 0.091 Uiso 1 1 calc R . . . .
C00G C -0.1845(3) -0.4385(4) -0.50556(13) 0.0625(8) Uani 1 1 d . . . . .
H00G H -0.104251 -0.447910 -0.517787 0.075 Uiso 1 1 calc R . . . .
C00H C -0.1839(3) -0.5843(4) -0.41539(13) 0.0661(8) Uani 1 1 d . . . . .
H00H H -0.210819 -0.500533 -0.395765 0.079 Uiso 0.5 1 calc R . P A 1
H00E H -0.226118 -0.506908 -0.398397 0.079 Uiso 0.5 1 calc R . P A 2
C00I C -0.4646(3) -0.8573(4) -0.67058(15) 0.0734(9) Uani 1 1 d . . . . .
H00I H -0.481134 -0.929561 -0.697456 0.088 Uiso 1 1 calc R . . . .
C00J C -0.2531(3) -0.2029(3) -0.50088(13) 0.0630(8) Uani 1 1 d . . . . .
C00K C -0.0104(3) -0.6994(3) -0.36929(14) 0.0657(8) Uani 1 1 d . . . . .
C00L C -0.1660(4) -0.0977(5) -0.5195(2) 0.1010(14) Uani 1 1 d . . . . .
H00J H -0.211537 -0.024537 -0.542168 0.152 Uiso 1 1 calc GR . . . .
H00K H -0.112715 -0.146800 -0.541025 0.152 Uiso 1 1 calc GR . . . .
H00L H -0.117543 -0.053711 -0.487253 0.152 Uiso 1 1 calc GR . . . .
O00M O -0.1136(10) -0.7981(10) -0.3757(3) 0.074(2) Uani 0.5 1 d . U P A 2
C00N C -0.2188(3) -0.7261(5) -0.39046(16) 0.0828(11) Uani 1 1 d . . . . .
H00O H -0.258250 -0.708675 -0.357994 0.099 Uiso 0.5 1 calc R . P A 2
H00P H -0.274876 -0.780459 -0.417904 0.099 Uiso 0.5 1 calc R . P A 2
H00M H -0.287730 -0.713208 -0.370522 0.099 Uiso 0.5 1 calc R . P A 1
H00N H -0.240294 -0.798398 -0.419445 0.099 Uiso 0.5 1 calc R . P A 1
C00O C -0.5400(4) -0.7245(5) -0.79141(15) 0.0865(11) Uani 1 1 d . . . . .
H00Q H -0.535464 -0.828159 -0.783376 0.104 Uiso 1 1 calc R . . . .
C0AA C -0.3359(4) -0.1305(6) -0.46547(19) 0.1030(14) Uani 1 1 d . . . . .
H0AA H -0.389611 -0.201012 -0.453137 0.155 Uiso 1 1 calc GR . . . .
H0AB H -0.384249 -0.057899 -0.487256 0.155 Uiso 1 1 calc GR . . . .
H0AC H -0.286811 -0.086494 -0.433443 0.155 Uiso 1 1 calc GR . . . .
O19 O -0.1089(10) -0.7671(11) -0.3525(3) 0.075(2) Uani 0.5 1 d . U P A 1
C1 C -0.6703(6) -0.6924(8) -0.8168(2) 0.148(3) Uani 1 1 d . . . . .
H1A H -0.672020 -0.594923 -0.831589 0.177 Uiso 1 1 calc R . . . .
H1B H -0.691650 -0.756452 -0.848648 0.177 Uiso 1 1 calc R . . . .
C2 C -0.4496(7) -0.6939(7) -0.8309(2) 0.135(2) Uani 1 1 d . . . . .
H2A H -0.469221 -0.757252 -0.863081 0.162 Uiso 1 1 calc R . . . .
H2B H -0.462951 -0.595693 -0.844425 0.162 Uiso 1 1 calc R . . . .
C3 C 0.0487(18) -0.790(2) -0.4119(6) 0.134(6) Uani 0.5 1 d . . P A 1
H3A H 0.065914 -0.885564 -0.397320 0.201 Uiso 0.5 1 calc GR . P A 1
H3B H 0.123932 -0.745139 -0.418107 0.201 Uiso 0.5 1 calc GR . P A 1
H3C H -0.007202 -0.795676 -0.446794 0.201 Uiso 0.5 1 calc GR . P A 1
C4 C 0.0127(10) -0.6399(15) -0.3082(5) 0.095(3) Uani 0.5 1 d . . P A 2
H4A H -0.063988 -0.609745 -0.297936 0.143 Uiso 0.5 1 calc GR . P A 2
H4B H 0.067900 -0.559145 -0.306023 0.143 Uiso 0.5 1 calc GR . P A 2
H4C H 0.048578 -0.714282 -0.283075 0.143 Uiso 0.5 1 calc GR . P A 2
C1AA C -0.7638(7) -0.7025(13) -0.7845(4) 0.219(5) Uani 1 1 d . . . . .
H1AA H -0.840123 -0.671530 -0.806337 0.328 Uiso 1 1 calc GR . . . .
H1AB H -0.744415 -0.642175 -0.752003 0.328 Uiso 1 1 calc GR . . . .
H1AC H -0.771366 -0.800806 -0.773022 0.328 Uiso 1 1 calc GR . . . .
C2AA C -0.3195(7) -0.7103(11) -0.8089(3) 0.184(3) Uani 1 1 d . . . . .
H2AA H -0.272101 -0.692531 -0.838219 0.276 Uiso 1 1 calc GR . . . .
H2AB H -0.304108 -0.806696 -0.794924 0.276 Uiso 1 1 calc GR . . . .
H2AC H -0.296268 -0.642582 -0.778984 0.276 Uiso 1 1 calc GR . . . .
C3AA C 0.0800(11) -0.6559(17) -0.3188(5) 0.110(4) Uani 0.5 1 d . . P A 1
H3AA H 0.037785 -0.605178 -0.292920 0.165 Uiso 0.5 1 calc GR . P A 1
H3AB H 0.141604 -0.594248 -0.330109 0.165 Uiso 0.5 1 calc GR . P A 1
H3AC H 0.118625 -0.740526 -0.300896 0.165 Uiso 0.5 1 calc GR . P A 1
C4AA C 0.0957(13) -0.779(2) -0.3830(6) 0.113(5) Uani 0.5 1 d . . P A 2
H4AA H 0.117671 -0.854068 -0.355994 0.170 Uiso 0.5 1 calc GR . P A 2
H4AB H 0.163974 -0.713837 -0.382298 0.170 Uiso 0.5 1 calc GR . P A 2
H4AC H 0.075115 -0.820108 -0.419757 0.170 Uiso 0.5 1 calc GR . P A 2
O5 O -0.0628(17) -0.5705(19) -0.3964(7) 0.073(4) Uani 0.5 1 d . 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 C00C 1.429(3) . ?
O001 C00D 1.437(3) . ?
N002 C004 1.378(4) . ?
N002 C00F 1.358(4) . ?
N002 C00O 1.468(4) . ?
O003 C009 1.415(4) . ?
O003 C00J 1.416(4) . ?
C004 C005 1.404(4) . ?
C004 C00I 1.389(5) . ?
C005 C006 1.425(4) . ?
C005 C00E 1.420(4) . ?
C006 H006 0.9300 . ?
C006 C00F 1.358(5) . ?
O007 C00H 1.523(18) . ?
O007 C00K 1.39(2) . ?
O008 C00G 1.432(4) . ?
O008 C00J 1.414(4) . ?
C009 H009 0.9800 . ?
C009 C00D 1.530(4) . ?
C009 C00G 1.529(4) . ?
C00A H00A 0.9300 . ?
C00A C00B 1.406(5) . ?
C00A C00E 1.365(4) . ?
C00B H00B 0.9300 . ?
C00B C00I 1.365(5) . ?
C00C H00C 0.9800 . ?
C00C C00G 1.506(4) . ?
C00C C00H 1.507(4) . ?
C00D H00D 0.9800 . ?
C00D C00E 1.511(4) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9800 . ?
C00H H00H 0.9800 . ?
C00H H00E 0.9800 . ?
C00H C00N 1.521(5) . ?
C00H O5 1.343(19) . ?
C00I H00I 0.9300 . ?
C00J C00L 1.487(5) . ?
C00J C0AA 1.506(6) . ?
C00K O00M 1.447(10) . ?
C00K O19 1.370(11) . ?
C00K C3 1.553(18) . ?
C00K C4 1.557(12) . ?
C00K C3AA 1.500(12) . ?
C00K C4AA 1.463(16) . ?
C00K O5 1.437(19) . ?
C00L H00J 0.9600 . ?
C00L H00K 0.9600 . ?
C00L H00L 0.9600 . ?
O00M C00N 1.333(11) . ?
C00N H00O 0.9700 . ?
C00N H00P 0.9700 . ?
C00N H00M 0.9700 . ?
C00N H00N 0.9700 . ?
C00N O19 1.445(10) . ?
C00O H00Q 0.9800 . ?
C00O C1 1.495(7) . ?
C00O C2 1.514(7) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C1AA 1.392(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C2AA 1.452(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C4AA H4AA 0.9600 . ?
C4AA H4AB 0.9600 . ?
C4AA H4AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C O001 C00D 107.52(19) . . ?
C004 N002 C00O 126.7(3) . . ?
C00F N002 C004 107.7(3) . . ?
C00F N002 C00O 125.7(3) . . ?
C009 O003 C00J 110.2(2) . . ?
N002 C004 C005 108.0(3) . . ?
N002 C004 C00I 130.2(3) . . ?
C00I C004 C005 121.8(3) . . ?
C004 C005 C006 106.8(2) . . ?
C004 C005 C00E 119.2(3) . . ?
C00E C005 C006 133.9(3) . . ?
C005 C006 H006 126.9 . . ?
C00F C006 C005 106.1(3) . . ?
C00F C006 H006 126.9 . . ?
C00K O007 C00H 104.9(12) . . ?
C00J O008 C00G 109.0(2) . . ?
O003 C009 H009 111.8 . . ?
O003 C009 C00D 110.7(2) . . ?
O003 C009 C00G 105.5(2) . . ?
C00D C009 H009 111.8 . . ?
C00G C009 H009 111.8 . . ?
C00G C009 C00D 104.9(2) . . ?
C00B C00A H00A 119.2 . . ?
C00E C00A H00A 119.2 . . ?
C00E C00A C00B 121.7(3) . . ?
C00A C00B H00B 119.4 . . ?
C00I C00B C00A 121.2(3) . . ?
C00I C00B H00B 119.4 . . ?
O001 C00C H00C 109.2 . . ?
O001 C00C C00G 104.7(2) . . ?
O001 C00C C00H 107.7(2) . . ?
C00G C00C H00C 109.2 . . ?
C00G C00C C00H 116.5(3) . . ?
C00H C00C H00C 109.2 . . ?
O001 C00D C009 105.2(2) . . ?
O001 C00D H00D 108.0 . . ?
O001 C00D C00E 112.1(2) . . ?
C009 C00D H00D 108.0 . . ?
C00E C00D C009 115.2(2) . . ?
C00E C00D H00D 108.0 . . ?
C005 C00E C00D 118.7(2) . . ?
C00A C00E C005 118.0(3) . . ?
C00A C00E C00D 123.2(3) . . ?
N002 C00F H00F 124.3 . . ?
C006 C00F N002 111.4(3) . . ?
C006 C00F H00F 124.3 . . ?
O008 C00G C009 103.8(2) . . ?
O008 C00G C00C 110.0(3) . . ?
O008 C00G H00G 112.6 . . ?
C009 C00G H00G 112.6 . . ?
C00C C00G C009 104.5(2) . . ?
C00C C00G H00G 112.6 . . ?
O007 C00H H00H 112.1 . . ?
C00C C00H O007 102.3(7) . . ?
C00C C00H H00H 112.1 . . ?
C00C C00H H00E 107.4 . . ?
C00C C00H C00N 114.1(3) . . ?
C00N C00H O007 103.3(8) . . ?
C00N C00H H00H 112.1 . . ?
C00N C00H H00E 107.4 . . ?
O5 C00H C00C 115.9(7) . . ?
O5 C00H H00E 107.4 . . ?
O5 C00H C00N 104.3(8) . . ?
C004 C00I H00I 121.0 . . ?
C00B C00I C004 118.1(3) . . ?
C00B C00I H00I 121.0 . . ?
O003 C00J C00L 111.1(3) . . ?
O003 C00J C0AA 108.1(3) . . ?
O008 C00J O003 106.2(2) . . ?
O008 C00J C00L 111.7(3) . . ?
O008 C00J C0AA 108.4(3) . . ?
C00L C00J C0AA 111.0(3) . . ?
O007 C00K C3 90.8(9) . . ?
O007 C00K C3AA 116.4(10) . . ?
O00M C00K C4 109.3(6) . . ?
O00M C00K C4AA 107.5(9) . . ?
O19 C00K O007 113.4(9) . . ?
O19 C00K C3 112.7(10) . . ?
O19 C00K C3AA 109.5(6) . . ?
C3AA C00K C3 113.0(9) . . ?
C4AA C00K C4 112.3(7) . . ?
O5 C00K O00M 103.1(9) . . ?
O5 C00K C4 97.4(9) . . ?
O5 C00K C4AA 126.2(9) . . ?
C00J C00L H00J 109.5 . . ?
C00J C00L H00K 109.5 . . ?
C00J C00L H00L 109.5 . . ?
H00J C00L H00K 109.5 . . ?
H00J C00L H00L 109.5 . . ?
H00K C00L H00L 109.5 . . ?
C00N O00M C00K 110.2(7) . . ?
C00H C00N H00O 110.6 . . ?
C00H C00N H00P 110.6 . . ?
C00H C00N H00M 111.0 . . ?
C00H C00N H00N 111.0 . . ?
O00M C00N C00H 105.9(5) . . ?
O00M C00N H00O 110.6 . . ?
O00M C00N H00P 110.6 . . ?
H00O C00N H00P 108.7 . . ?
H00M C00N H00N 109.0 . . ?
O19 C00N C00H 103.9(5) . . ?
O19 C00N H00M 111.0 . . ?
O19 C00N H00N 111.0 . . ?
N002 C00O H00Q 106.9 . . ?
N002 C00O C1 110.9(4) . . ?
N002 C00O C2 111.9(4) . . ?
C1 C00O H00Q 106.9 . . ?
C1 C00O C2 112.9(5) . . ?
C2 C00O H00Q 106.9 . . ?
C00J C0AA H0AA 109.5 . . ?
C00J C0AA H0AB 109.5 . . ?
C00J C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C00K O19 C00N 108.2(6) . . ?
C00O C1 H1A 107.3 . . ?
C00O C1 H1B 107.3 . . ?
H1A C1 H1B 106.9 . . ?
C1AA C1 C00O 120.3(6) . . ?
C1AA C1 H1A 107.3 . . ?
C1AA C1 H1B 107.3 . . ?
C00O C2 H2A 108.0 . . ?
C00O C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
C2AA C2 C00O 117.4(5) . . ?
C2AA C2 H2A 108.0 . . ?
C2AA C2 H2B 108.0 . . ?
C00K C3 H3A 109.5 . . ?
C00K C3 H3B 109.5 . . ?
C00K C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C00K C4 H4A 109.5 . . ?
C00K C4 H4B 109.5 . . ?
C00K C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C1AA H1AA 109.5 . . ?
C1 C1AA H1AB 109.5 . . ?
C1 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C2 C2AA H2AA 109.5 . . ?
C2 C2AA H2AB 109.5 . . ?
C2 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C00K C3AA H3AA 109.5 . . ?
C00K C3AA H3AB 109.5 . . ?
C00K C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C00K C4AA H4AA 109.5 . . ?
C00K C4AA H4AB 109.5 . . ?
C00K C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C00H O5 C00K 112.3(13) . . ?

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 C00C C00G O008 82.8(3) . . . . ?
O001 C00C C00G C009 -28.1(3) . . . . ?
O001 C00C C00H O007 176.6(8) . . . . ?
O001 C00C C00H C00N 65.8(3) . . . . ?
O001 C00C C00H O5 -173.1(9) . . . . ?
O001 C00D C00E C005 -179.2(2) . . . . ?
O001 C00D C00E C00A 4.0(4) . . . . ?
N002 C004 C005 C006 0.8(3) . . . . ?
N002 C004 C005 C00E 179.0(2) . . . . ?
N002 C004 C00I C00B -178.1(3) . . . . ?
N002 C00O C1 C1AA -47.9(9) . . . . ?
N002 C00O C2 C2AA 49.2(8) . . . . ?
O003 C009 C00D O001 -100.6(3) . . . . ?
O003 C009 C00D C00E 135.4(2) . . . . ?
O003 C009 C00G O008 10.9(3) . . . . ?
O003 C009 C00G C00C 126.1(3) . . . . ?
C004 N002 C00F C006 0.5(5) . . . . ?
C004 N002 C00O C1 117.2(5) . . . . ?
C004 N002 C00O C2 -115.8(5) . . . . ?
C004 C005 C006 C00F -0.6(4) . . . . ?
C004 C005 C00E C00A -1.2(4) . . . . ?
C004 C005 C00E C00D -178.1(2) . . . . ?
C005 C004 C00I C00B 0.2(5) . . . . ?
C005 C006 C00F N002 0.1(4) . . . . ?
C006 C005 C00E C00A 176.3(3) . . . . ?
C006 C005 C00E C00D -0.6(5) . . . . ?
O007 C00H C00N O19 24.7(8) . . . . ?
O007 C00K O19 C00N 11.6(11) . . . . ?
C009 O003 C00J O008 -16.3(4) . . . . ?
C009 O003 C00J C00L 105.4(3) . . . . ?
C009 O003 C00J C0AA -132.5(3) . . . . ?
C009 C00D C00E C005 -58.9(3) . . . . ?
C009 C00D C00E C00A 124.3(3) . . . . ?
C00A C00B C00I C004 0.1(6) . . . . ?
C00B C00A C00E C005 1.5(4) . . . . ?
C00B C00A C00E C00D 178.3(3) . . . . ?
C00C O001 C00D C009 -31.6(3) . . . . ?
C00C O001 C00D C00E 94.3(3) . . . . ?
C00C C00H C00N O00M 108.4(5) . . . . ?
C00C C00H C00N O19 134.9(4) . . . . ?
C00C C00H O5 C00K -116.6(9) . . . . ?
C00D O001 C00C C00G 37.9(3) . . . . ?
C00D O001 C00C C00H 162.5(2) . . . . ?
C00D C009 C00G O008 -106.1(3) . . . . ?
C00D C009 C00G C00C 9.1(3) . . . . ?
C00E C005 C006 C00F -178.3(3) . . . . ?
C00E C00A C00B C00I -1.0(5) . . . . ?
C00F N002 C004 C005 -0.8(4) . . . . ?
C00F N002 C004 C00I 177.6(4) . . . . ?
C00F N002 C00O C1 -62.0(6) . . . . ?
C00F N002 C00O C2 65.0(6) . . . . ?
C00G O008 C00J O003 23.7(4) . . . . ?
C00G O008 C00J C00L -97.6(3) . . . . ?
C00G O008 C00J C0AA 139.7(3) . . . . ?
C00G C009 C00D O001 12.8(3) . . . . ?
C00G C009 C00D C00E -111.3(3) . . . . ?
C00G C00C C00H O007 -66.2(8) . . . . ?
C00G C00C C00H C00N -177.0(3) . . . . ?
C00G C00C C00H O5 -55.9(9) . . . . ?
C00H O007 C00K O19 5.0(13) . . . . ?
C00H O007 C00K C3 120.3(12) . . . . ?
C00H O007 C00K C3AA -123.3(11) . . . . ?
C00H C00C C00G O008 -36.1(3) . . . . ?
C00H C00C C00G C009 -146.9(3) . . . . ?
C00H C00N O19 C00K -22.7(7) . . . . ?
C00I C004 C005 C006 -177.8(3) . . . . ?
C00I C004 C005 C00E 0.4(4) . . . . ?
C00J O003 C009 C00D 116.1(3) . . . . ?
C00J O003 C009 C00G 3.1(3) . . . . ?
C00J O008 C00G C009 -21.2(3) . . . . ?
C00J O008 C00G C00C -132.6(3) . . . . ?
C00K O007 C00H C00C -137.1(9) . . . . ?
C00K O007 C00H C00N -18.4(11) . . . . ?
C00K O00M C00N C00H 21.1(7) . . . . ?
O00M C00K O5 C00H 2.2(12) . . . . ?
C00N C00H O5 C00K 9.6(12) . . . . ?
C00O N002 C004 C005 179.8(3) . . . . ?
C00O N002 C004 C00I -1.7(6) . . . . ?
C00O N002 C00F C006 179.8(3) . . . . ?
C1 C00O C2 C2AA 175.2(6) . . . . ?
C2 C00O C1 C1AA -174.4(7) . . . . ?
C3 C00K O19 C00N -89.9(9) . . . . ?
C4 C00K O00M C00N 87.6(8) . . . . ?
C4 C00K O5 C00H -109.7(11) . . . . ?
C3AA C00K O19 C00N 143.4(8) . . . . ?
C4AA C00K O00M C00N -150.3(8) . . . . ?
C4AA C00K O5 C00H 125.7(12) . . . . ?
O5 C00H C00N O00M -18.9(8) . . . . ?
O5 C00K O00M C00N -15.2(9) . . . . ?

_olex2_date_sample_data_collection 2020-09-21
_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 2.529
_oxdiff_exptl_absorpt_empirical_full_min 0.594
