# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_zhp024
_database_code_depnum_ccdc_archive 'CCDC 2290734'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2023-08-25 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H29 N O3'
_chemical_formula_sum            'C39 H29 N O3'
_chemical_formula_weight         559.63

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   21.1267(9)
_cell_length_b                   6.7221(3)
_cell_length_c                   22.0658(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.794(2)
_cell_angle_gamma                90
_cell_volume                     3078.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9396
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      68.22

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.599
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7145
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25695
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.079
_diffrn_reflns_theta_max         68.237
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5595
_reflns_number_gt                5352
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.987

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+0.7755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00136(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2297 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.04(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5595
_refine_ls_number_parameters     393
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.59481(6) 0.2771(2) 0.76112(5) 0.0263(3) Uani 1 1 d . . . . .
O2 O 0.63460(6) 0.3356(2) 0.85867(6) 0.0284(3) Uani 1 1 d . . . . .
O3 O 0.70196(7) 0.9829(2) 0.80209(6) 0.0324(3) Uani 1 1 d . . . . .
N N 0.68724(7) 0.6807(2) 0.84172(7) 0.0238(3) Uani 1 1 d D . . . .
H1N H 0.6922(11) 0.605(4) 0.8743(10) 0.032(6) Uiso 1 1 d D . . . .
C1 C 0.62640(8) 0.3951(3) 0.80653(8) 0.0233(4) Uani 1 1 d . . . . .
C2 C 0.64352(8) 0.6023(3) 0.78822(8) 0.0218(4) Uani 1 1 d . . . . .
C3 C 0.67393(8) 0.5985(3) 0.72910(8) 0.0236(4) Uani 1 1 d . . . . .
H3 H 0.667833 0.733642 0.709971 0.028 Uiso 1 1 calc R U . . .
C4 C 0.63715(9) 0.4517(3) 0.68301(8) 0.0258(4) Uani 1 1 d . . . . .
C5 C 0.60049(8) 0.3063(3) 0.69952(8) 0.0255(4) Uani 1 1 d . . . . .
C11 C 0.57913(8) 0.7231(3) 0.77337(8) 0.0250(4) Uani 1 1 d . . . . .
H11A H 0.589151 0.860904 0.762411 0.030 Uiso 1 1 calc R U . . .
H11B H 0.551353 0.663342 0.736785 0.030 Uiso 1 1 calc R U . . .
C12 C 0.54183(8) 0.7309(3) 0.82525(8) 0.0261(4) Uani 1 1 d . . . . .
C13 C 0.49865(9) 0.5808(3) 0.83331(10) 0.0325(4) Uani 1 1 d . . . . .
H13 H 0.493044 0.470062 0.806073 0.039 Uiso 1 1 calc R U . . .
C14 C 0.46378(10) 0.5910(4) 0.88058(10) 0.0417(5) Uani 1 1 d . . . . .
H14 H 0.434764 0.487200 0.885805 0.050 Uiso 1 1 calc R U . . .
C15 C 0.47125(10) 0.7516(5) 0.91986(10) 0.0467(6) Uani 1 1 d . . . . .
H15 H 0.447115 0.759311 0.952036 0.056 Uiso 1 1 calc R U . . .
C16 C 0.51372(11) 0.9012(4) 0.91257(10) 0.0443(6) Uani 1 1 d . . . . .
H16 H 0.518724 1.012042 0.939745 0.053 Uiso 1 1 calc R U . . .
C17 C 0.54941(9) 0.8908(3) 0.86557(9) 0.0324(4) Uani 1 1 d . . . . .
H17 H 0.579038 0.993712 0.861167 0.039 Uiso 1 1 calc R U . . .
C21 C 0.71535(8) 0.8612(3) 0.84370(8) 0.0251(4) Uani 1 1 d . . . . .
C22 C 0.76522(9) 0.9013(3) 0.90050(9) 0.0288(4) Uani 1 1 d . . . . .
C23 C 0.80699(11) 0.7544(4) 0.92732(11) 0.0445(5) Uani 1 1 d . . . . .
H23 H 0.804153 0.623793 0.910576 0.053 Uiso 1 1 calc R U . . .
C24 C 0.85355(12) 0.8000(5) 0.97942(13) 0.0595(8) Uani 1 1 d . . . . .
H24 H 0.882479 0.699741 0.998035 0.071 Uiso 1 1 calc R U . . .
C25 C 0.85776(12) 0.9887(5) 1.00387(11) 0.0520(7) Uani 1 1 d . . . . .
H25 H 0.889151 1.017869 1.039546 0.062 Uiso 1 1 calc R U . . .
C26 C 0.81665(12) 1.1350(4) 0.97677(11) 0.0485(6) Uani 1 1 d . . . . .
H26 H 0.819846 1.265718 0.993442 0.058 Uiso 1 1 calc R U . . .
C27 C 0.77030(11) 1.0916(4) 0.92484(10) 0.0402(5) Uani 1 1 d . . . . .
H27 H 0.742011 1.193163 0.906004 0.048 Uiso 1 1 calc R U . . .
C31 C 0.74596(8) 0.5564(3) 0.74279(8) 0.0257(4) Uani 1 1 d . . . . .
C32 C 0.76908(9) 0.3696(3) 0.76266(9) 0.0325(4) Uani 1 1 d . . . . .
H32 H 0.739720 0.264140 0.765064 0.039 Uiso 1 1 calc R U . . .
C33 C 0.83488(10) 0.3364(4) 0.77901(10) 0.0414(5) Uani 1 1 d . . . . .
H33 H 0.850370 0.208507 0.792935 0.050 Uiso 1 1 calc R U . . .
C34 C 0.87792(10) 0.4879(4) 0.77514(10) 0.0429(5) Uani 1 1 d . . . . .
H34 H 0.922936 0.465076 0.786717 0.051 Uiso 1 1 calc R U . . .
C35 C 0.85530(10) 0.6729(4) 0.75438(10) 0.0417(5) Uani 1 1 d . . . . .
H35 H 0.884860 0.777299 0.751342 0.050 Uiso 1 1 calc R U . . .
C36 C 0.78931(9) 0.7073(3) 0.73785(9) 0.0337(4) Uani 1 1 d . . . . .
H36 H 0.774008 0.834535 0.723143 0.040 Uiso 1 1 calc R U . . .
C41 C 0.64375(9) 0.4787(3) 0.62038(9) 0.0289(4) Uani 1 1 d . . . . .
C42 C 0.65161(9) 0.5108(3) 0.56871(9) 0.0329(4) Uani 1 1 d . . . . .
C43 C 0.65986(9) 0.5404(4) 0.50640(9) 0.0338(4) Uani 1 1 d . . . . .
C44 C 0.69214(11) 0.7054(4) 0.49014(10) 0.0450(6) Uani 1 1 d . . . . .
H44 H 0.708762 0.801501 0.520553 0.054 Uiso 1 1 calc R U . . .
C45 C 0.70039(12) 0.7315(5) 0.42971(11) 0.0530(7) Uani 1 1 d . . . . .
H45 H 0.722602 0.845027 0.418842 0.064 Uiso 1 1 calc R U . . .
C46 C 0.67642(13) 0.5929(5) 0.38567(11) 0.0544(7) Uani 1 1 d . . . . .
H46 H 0.681750 0.611262 0.344230 0.065 Uiso 1 1 calc R U . . .
C47 C 0.64491(16) 0.4287(5) 0.40127(11) 0.0604(7) Uani 1 1 d . . . . .
H47 H 0.629290 0.331943 0.370742 0.072 Uiso 1 1 calc R U . . .
C48 C 0.63552(13) 0.4020(4) 0.46122(10) 0.0483(6) Uani 1 1 d . . . . .
H48 H 0.612472 0.289358 0.471428 0.058 Uiso 1 1 calc R U . . .
C51 C 0.56129(9) 0.1550(3) 0.66094(9) 0.0286(4) Uani 1 1 d . . . . .
C52 C 0.58329(11) 0.0567(4) 0.61358(10) 0.0402(5) Uani 1 1 d . . . . .
H52 H 0.624005 0.089663 0.603955 0.048 Uiso 1 1 calc R U . . .
C53 C 0.54563(13) -0.0896(4) 0.58044(12) 0.0514(6) Uani 1 1 d . . . . .
H53 H 0.560817 -0.156750 0.548080 0.062 Uiso 1 1 calc R U . . .
C54 C 0.48627(13) -0.1393(4) 0.59377(11) 0.0515(6) Uani 1 1 d . . . . .
H54 H 0.460810 -0.239673 0.570619 0.062 Uiso 1 1 calc R U . . .
C55 C 0.46420(12) -0.0428(4) 0.64071(11) 0.0468(6) Uani 1 1 d . . . . .
H55 H 0.423416 -0.076316 0.650056 0.056 Uiso 1 1 calc R U . . .
C56 C 0.50154(10) 0.1034(4) 0.67432(10) 0.0366(5) Uani 1 1 d . . . . .
H56 H 0.486229 0.169095 0.706867 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.352(2) . ?
O1 C5 1.401(2) . ?
O2 C1 1.200(2) . ?
O3 C21 1.222(2) . ?
N C21 1.348(3) . ?
N C2 1.455(2) . ?
C1 C2 1.513(3) . ?
C2 C3 1.559(2) . ?
C2 C11 1.566(2) . ?
C3 C31 1.521(2) . ?
C3 C4 1.522(3) . ?
C4 C5 1.340(3) . ?
C4 C41 1.426(3) . ?
C5 C51 1.477(3) . ?
C11 C12 1.507(2) . ?
C12 C17 1.385(3) . ?
C12 C13 1.394(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.375(4) . ?
C15 C16 1.377(4) . ?
C16 C17 1.394(3) . ?
C21 C22 1.503(3) . ?
C22 C23 1.382(3) . ?
C22 C27 1.384(3) . ?
C23 C24 1.400(3) . ?
C24 C25 1.375(5) . ?
C25 C26 1.373(4) . ?
C26 C27 1.392(3) . ?
C31 C36 1.384(3) . ?
C31 C32 1.388(3) . ?
C32 C33 1.388(3) . ?
C33 C34 1.379(4) . ?
C34 C35 1.379(4) . ?
C35 C36 1.393(3) . ?
C41 C42 1.202(3) . ?
C42 C43 1.432(3) . ?
C43 C44 1.384(3) . ?
C43 C48 1.389(3) . ?
C44 C45 1.388(3) . ?
C45 C46 1.373(4) . ?
C46 C47 1.366(5) . ?
C47 C48 1.386(3) . ?
C51 C52 1.388(3) . ?
C51 C56 1.393(3) . ?
C52 C53 1.385(4) . ?
C53 C54 1.382(4) . ?
C54 C55 1.375(4) . ?
C55 C56 1.385(3) . ?

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
C1 O1 C5 121.11(14) . . ?
C21 N C2 124.13(15) . . ?
O2 C1 O1 118.52(16) . . ?
O2 C1 C2 124.36(16) . . ?
O1 C1 C2 116.86(15) . . ?
N C2 C1 105.30(14) . . ?
N C2 C3 112.75(14) . . ?
C1 C2 C3 111.40(15) . . ?
N C2 C11 112.14(15) . . ?
C1 C2 C11 106.96(14) . . ?
C3 C2 C11 108.16(13) . . ?
C31 C3 C4 112.27(15) . . ?
C31 C3 C2 113.00(14) . . ?
C4 C3 C2 109.34(14) . . ?
C5 C4 C41 121.53(18) . . ?
C5 C4 C3 122.70(16) . . ?
C41 C4 C3 115.77(17) . . ?
C4 C5 O1 121.68(16) . . ?
C4 C5 C51 129.51(17) . . ?
O1 C5 C51 108.80(15) . . ?
C12 C11 C2 114.61(14) . . ?
C17 C12 C13 118.65(17) . . ?
C17 C12 C11 120.06(17) . . ?
C13 C12 C11 121.29(18) . . ?
C14 C13 C12 120.8(2) . . ?
C15 C14 C13 119.9(2) . . ?
C14 C15 C16 120.01(19) . . ?
C15 C16 C17 120.4(2) . . ?
C12 C17 C16 120.2(2) . . ?
O3 C21 N 122.63(17) . . ?
O3 C21 C22 122.27(17) . . ?
N C21 C22 115.09(16) . . ?
C23 C22 C27 119.85(19) . . ?
C23 C22 C21 121.38(19) . . ?
C27 C22 C21 118.73(18) . . ?
C22 C23 C24 119.3(3) . . ?
C25 C24 C23 120.5(3) . . ?
C26 C25 C24 120.1(2) . . ?
C25 C26 C27 119.9(3) . . ?
C22 C27 C26 120.3(2) . . ?
C36 C31 C32 119.25(17) . . ?
C36 C31 C3 120.02(18) . . ?
C32 C31 C3 120.68(17) . . ?
C33 C32 C31 120.3(2) . . ?
C34 C33 C32 120.3(2) . . ?
C33 C34 C35 119.70(19) . . ?
C34 C35 C36 120.3(2) . . ?
C31 C36 C35 120.2(2) . . ?
C42 C41 C4 176.2(2) . . ?
C41 C42 C43 177.4(2) . . ?
C44 C43 C48 118.98(19) . . ?
C44 C43 C42 121.0(2) . . ?
C48 C43 C42 120.1(2) . . ?
C43 C44 C45 120.4(2) . . ?
C46 C45 C44 119.9(3) . . ?
C47 C46 C45 120.2(2) . . ?
C46 C47 C48 120.6(3) . . ?
C47 C48 C43 119.9(3) . . ?
C52 C51 C56 119.0(2) . . ?
C52 C51 C5 122.07(18) . . ?
C56 C51 C5 118.83(18) . . ?
C53 C52 C51 119.7(2) . . ?
C54 C53 C52 120.9(2) . . ?
C55 C54 C53 119.7(2) . . ?
C54 C55 C56 119.9(2) . . ?
C55 C56 C51 120.7(2) . . ?

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
C5 O1 C1 O2 -160.15(16) . . . . ?
C5 O1 C1 C2 25.4(2) . . . . ?
C21 N C2 C1 178.00(15) . . . . ?
C21 N C2 C3 56.3(2) . . . . ?
C21 N C2 C11 -66.0(2) . . . . ?
O2 C1 C2 N 16.8(2) . . . . ?
O1 C1 C2 N -169.09(14) . . . . ?
O2 C1 C2 C3 139.35(17) . . . . ?
O1 C1 C2 C3 -46.6(2) . . . . ?
O2 C1 C2 C11 -102.65(19) . . . . ?
O1 C1 C2 C11 71.45(18) . . . . ?
N C2 C3 C31 33.9(2) . . . . ?
C1 C2 C3 C31 -84.22(19) . . . . ?
C11 C2 C3 C31 158.50(16) . . . . ?
N C2 C3 C4 159.74(15) . . . . ?
C1 C2 C3 C4 41.60(19) . . . . ?
C11 C2 C3 C4 -75.68(18) . . . . ?
C31 C3 C4 C5 105.9(2) . . . . ?
C2 C3 C4 C5 -20.3(2) . . . . ?
C31 C3 C4 C41 -74.4(2) . . . . ?
C2 C3 C4 C41 159.38(16) . . . . ?
C41 C4 C5 O1 178.84(16) . . . . ?
C3 C4 C5 O1 -1.5(3) . . . . ?
C41 C4 C5 C51 -0.7(3) . . . . ?
C3 C4 C5 C51 178.95(17) . . . . ?
C1 O1 C5 C4 -0.1(3) . . . . ?
C1 O1 C5 C51 179.53(15) . . . . ?
N C2 C11 C12 -58.3(2) . . . . ?
C1 C2 C11 C12 56.7(2) . . . . ?
C3 C2 C11 C12 176.81(15) . . . . ?
C2 C11 C12 C17 95.0(2) . . . . ?
C2 C11 C12 C13 -86.0(2) . . . . ?
C17 C12 C13 C14 0.2(3) . . . . ?
C11 C12 C13 C14 -178.93(18) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C13 C12 C17 C16 -0.8(3) . . . . ?
C11 C12 C17 C16 178.27(18) . . . . ?
C15 C16 C17 C12 0.8(3) . . . . ?
C2 N C21 O3 6.7(3) . . . . ?
C2 N C21 C22 -172.48(16) . . . . ?
O3 C21 C22 C23 -141.0(2) . . . . ?
N C21 C22 C23 38.1(2) . . . . ?
O3 C21 C22 C27 36.8(3) . . . . ?
N C21 C22 C27 -144.01(18) . . . . ?
C27 C22 C23 C24 0.8(3) . . . . ?
C21 C22 C23 C24 178.6(2) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C23 C22 C27 C26 -1.0(3) . . . . ?
C21 C22 C27 C26 -178.89(19) . . . . ?
C25 C26 C27 C22 0.3(3) . . . . ?
C4 C3 C31 C36 128.17(19) . . . . ?
C2 C3 C31 C36 -107.6(2) . . . . ?
C4 C3 C31 C32 -54.4(2) . . . . ?
C2 C3 C31 C32 69.8(2) . . . . ?
C36 C31 C32 C33 1.8(3) . . . . ?
C3 C31 C32 C33 -175.65(18) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C32 C31 C36 C35 -1.9(3) . . . . ?
C3 C31 C36 C35 175.62(18) . . . . ?
C34 C35 C36 C31 0.7(3) . . . . ?
C48 C43 C44 C45 -0.4(4) . . . . ?
C42 C43 C44 C45 179.4(2) . . . . ?
C43 C44 C45 C46 0.0(4) . . . . ?
C44 C45 C46 C47 -0.5(4) . . . . ?
C45 C46 C47 C48 1.4(5) . . . . ?
C46 C47 C48 C43 -1.8(5) . . . . ?
C44 C43 C48 C47 1.3(4) . . . . ?
C42 C43 C48 C47 -178.5(3) . . . . ?
C4 C5 C51 C52 41.8(3) . . . . ?
O1 C5 C51 C52 -137.82(19) . . . . ?
C4 C5 C51 C56 -141.1(2) . . . . ?
O1 C5 C51 C56 39.3(2) . . . . ?
C56 C51 C52 C53 0.3(3) . . . . ?
C5 C51 C52 C53 177.4(2) . . . . ?
C51 C52 C53 C54 0.1(4) . . . . ?
C52 C53 C54 C55 -0.2(4) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
C54 C55 C56 C51 0.4(4) . . . . ?
C52 C51 C56 C55 -0.5(3) . . . . ?
C5 C51 C56 C55 -177.7(2) . . . . ?

_refine_diff_density_max         0.181
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.028



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, iPrOH'
####################################################################### 
# 
# 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_zhp025
_database_code_depnum_ccdc_archive 'CCDC 2290736'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2023-08-25 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H38 N2 O5, C H2 Cl2'
_chemical_formula_sum            'C47 H40 Cl2 N2 O5'
_chemical_formula_weight         783.71

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.1610(3)
_cell_length_b                   11.3464(2)
_cell_length_c                   13.7532(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.3820(10)
_cell_angle_gamma                90
_cell_volume                     1980.20(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9772
_cell_measurement_theta_min      3.48
_cell_measurement_theta_max      68.27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.157
_exptl_absorpt_coefficient_mu    1.878
_shelx_estimated_absorpt_T_min   0.636
_shelx_estimated_absorpt_T_max   0.757
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8405
_exptl_absorpt_correction_T_max  0.9652
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24426
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.333
_diffrn_reflns_theta_max         68.261
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7234
_reflns_number_gt                7036
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+0.2709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0043(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3201 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.034(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7234
_refine_ls_number_parameters     510
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0655
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.57706(12) 0.35151(13) 0.11314(11) 0.0315(3) Uani 1 1 d . . . . .
O2 O 0.69977(13) 0.36488(13) 0.25546(11) 0.0313(3) Uani 1 1 d . . . . .
O3 O 0.74189(11) 0.45019(14) 0.02398(11) 0.0298(3) Uani 1 1 d . . . . .
O4 O 0.65947(11) 0.55678(13) 0.46261(10) 0.0295(3) Uani 1 1 d . . . . .
O5 O 0.76668(11) 0.62607(13) 0.60653(10) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.61610(12) 0.57327(15) 0.04999(11) 0.0217(3) Uani 1 1 d D . . . .
H1N H 0.5546(17) 0.603(2) 0.0234(18) 0.024(6) Uiso 1 1 d D . . . .
N2 N 0.88921(13) 0.72918(15) 0.55203(12) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.63731(16) 0.41438(17) 0.17066(14) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.64354(14) 0.54882(17) 0.15723(13) 0.0216(4) Uani 1 1 d . . . . .
C3 C 0.75380(14) 0.59438(17) 0.21111(13) 0.0213(4) Uani 1 1 d . . . . .
C4 C 0.79896(14) 0.54094(18) 0.31094(13) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.87341(15) 0.60668(19) 0.39832(13) 0.0253(4) Uani 1 1 d . . . . .
H5 H 0.915476 0.662508 0.368270 0.030 Uiso 1 1 calc R U . . .
C6 C 0.95137(17) 0.5191(2) 0.46352(15) 0.0359(5) Uani 1 1 d . . . . .
H6A H 0.996899 0.486583 0.423136 0.043 Uiso 1 1 calc R U . . .
H6B H 0.997201 0.561806 0.521528 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8982(2) 0.4180(2) 0.50278(16) 0.0400(6) Uani 1 1 d . . . . .
H7A H 0.863823 0.448563 0.553568 0.048 Uiso 1 1 calc R U . . .
H7B H 0.952306 0.360120 0.536660 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8154(2) 0.3558(2) 0.41864(16) 0.0370(5) Uani 1 1 d . . . . .
H8A H 0.847572 0.284491 0.397728 0.044 Uiso 1 1 calc R U . . .
H8B H 0.756563 0.329771 0.445792 0.044 Uiso 1 1 calc R U . . .
C9 C 0.77205(16) 0.43142(19) 0.32764(14) 0.0266(4) Uani 1 1 d . . . . .
C11 C 0.66805(15) 0.51686(17) -0.01029(14) 0.0222(4) Uani 1 1 d . . . . .
C12 C 0.62974(14) 0.54346(18) -0.12024(13) 0.0228(4) Uani 1 1 d . . . . .
C13 C 0.58352(17) 0.65081(19) -0.15580(15) 0.0279(4) Uani 1 1 d . . . . .
H13 H 0.575552 0.710237 -0.109724 0.034 Uiso 1 1 calc R U . . .
C14 C 0.54906(18) 0.6707(2) -0.25897(16) 0.0345(5) Uani 1 1 d . . . . .
H14 H 0.517788 0.744024 -0.283585 0.041 Uiso 1 1 calc R U . . .
C15 C 0.56026(18) 0.5836(2) -0.32609(14) 0.0353(5) Uani 1 1 d . . . . .
H15 H 0.535779 0.597032 -0.396633 0.042 Uiso 1 1 calc R U . . .
C16 C 0.60709(19) 0.4771(2) -0.29054(16) 0.0351(5) Uani 1 1 d . . . . .
H16 H 0.614802 0.417677 -0.336757 0.042 Uiso 1 1 calc R U . . .
C17 C 0.64261(16) 0.45699(19) -0.18792(15) 0.0276(4) Uani 1 1 d . . . . .
H17 H 0.675717 0.384411 -0.163614 0.033 Uiso 1 1 calc R U . . .
C21 C 0.55963(15) 0.60888(17) 0.20330(13) 0.0239(4) Uani 1 1 d . . . . .
H21A H 0.571593 0.581285 0.273726 0.029 Uiso 1 1 calc R U . . .
H21B H 0.572310 0.694964 0.205684 0.029 Uiso 1 1 calc R U . . .
C22 C 0.44541(15) 0.58750(18) 0.14904(13) 0.0238(4) Uani 1 1 d . . . . .
C23 C 0.39061(19) 0.4904(2) 0.17027(18) 0.0339(5) Uani 1 1 d . . . . .
H23 H 0.425823 0.434534 0.219099 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2852(2) 0.4741(2) 0.1210(2) 0.0452(6) Uani 1 1 d . . . . .
H24 H 0.248800 0.407015 0.135813 0.054 Uiso 1 1 calc R U . . .
C25 C 0.23265(19) 0.5553(3) 0.0503(2) 0.0463(6) Uani 1 1 d . . . . .
H25 H 0.160318 0.544095 0.016719 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2855(2) 0.6521(2) 0.02883(19) 0.0405(5) Uani 1 1 d . . . . .
H26 H 0.249675 0.708106 -0.019575 0.049 Uiso 1 1 calc R U . . .
C27 C 0.39118(17) 0.66814(19) 0.07787(16) 0.0296(4) Uani 1 1 d . . . . .
H27 H 0.427121 0.735350 0.062565 0.036 Uiso 1 1 calc R U . . .
C31 C 0.80011(16) 0.67475(18) 0.16541(14) 0.0247(4) Uani 1 1 d . . . . .
H31 H 0.755700 0.711271 0.107397 0.030 Uiso 1 1 calc R U . . .
C32 C 0.91091(17) 0.7137(2) 0.19352(14) 0.0296(4) Uani 1 1 d . . . . .
C33 C 0.9357(3) 0.8315(3) 0.1858(2) 0.0503(7) Uani 1 1 d . . . . .
H33 H 0.881373 0.888371 0.164838 0.060 Uiso 1 1 calc R U . . .
C34 C 1.0420(4) 0.8660(4) 0.2094(3) 0.0844(16) Uani 1 1 d . . . . .
H34 H 1.059518 0.947020 0.207614 0.101 Uiso 1 1 calc R U . . .
C35 C 1.1208(3) 0.7833(6) 0.2349(2) 0.0908(18) Uani 1 1 d . . . . .
H35 H 1.192418 0.807259 0.249806 0.109 Uiso 1 1 calc R U . . .
C36 C 1.0965(2) 0.6672(5) 0.2388(2) 0.0707(12) Uani 1 1 d . . . . .
H36 H 1.151369 0.610321 0.255550 0.085 Uiso 1 1 calc R U . . .
C37 C 0.99256(19) 0.6314(3) 0.21873(17) 0.0427(6) Uani 1 1 d . . . . .
H37 H 0.976564 0.550135 0.222093 0.051 Uiso 1 1 calc R U . . .
C41 C 0.73612(15) 0.61238(17) 0.50333(13) 0.0229(4) Uani 1 1 d . . . . .
C42 C 0.81387(14) 0.68225(18) 0.46118(13) 0.0226(4) Uani 1 1 d . . . . .
C43 C 0.75431(16) 0.78665(19) 0.39832(14) 0.0271(4) Uani 1 1 d . . . . .
H43A H 0.804434 0.831743 0.370322 0.033 Uiso 1 1 calc R U . . .
H43B H 0.699044 0.754701 0.340850 0.033 Uiso 1 1 calc R U . . .
C44 C 0.70354(17) 0.8698(2) 0.45720(14) 0.0296(4) Uani 1 1 d . . . . .
C45 C 0.7513(2) 0.9772(2) 0.4908(2) 0.0452(6) Uani 1 1 d . . . . .
H45 H 0.815149 0.998412 0.475519 0.054 Uiso 1 1 calc R U . . .
C46 C 0.7063(3) 1.0539(3) 0.5467(2) 0.0644(10) Uani 1 1 d . . . . .
H46 H 0.739241 1.127398 0.568220 0.077 Uiso 1 1 calc R U . . .
C47 C 0.6152(3) 1.0245(3) 0.5710(2) 0.0669(10) Uani 1 1 d . . . . .
H47 H 0.585638 1.076612 0.610235 0.080 Uiso 1 1 calc R U . . .
C48 C 0.5669(3) 0.9195(3) 0.5384(2) 0.0639(10) Uani 1 1 d . . . . .
H48 H 0.503892 0.898477 0.555443 0.077 Uiso 1 1 calc R U . . .
C49 C 0.6101(2) 0.8425(3) 0.4798(2) 0.0425(6) Uani 1 1 d . . . . .
H49 H 0.574619 0.771165 0.455474 0.051 Uiso 1 1 calc R U . . .
C51 C 0.85711(15) 0.69670(17) 0.62697(14) 0.0221(4) Uani 1 1 d . . . . .
C52 C 0.90246(15) 0.72154(17) 0.73429(14) 0.0235(4) Uani 1 1 d . . . . .
C53 C 0.85812(17) 0.6732(2) 0.80674(15) 0.0310(4) Uani 1 1 d . . . . .
H53 H 0.796413 0.626104 0.786739 0.037 Uiso 1 1 calc R U . . .
C54 C 0.9047(2) 0.6943(3) 0.90848(16) 0.0409(5) Uani 1 1 d . . . . .
H54 H 0.875156 0.660568 0.958058 0.049 Uiso 1 1 calc R U . . .
C55 C 0.9933(2) 0.7638(3) 0.93759(16) 0.0434(6) Uani 1 1 d . . . . .
H55 H 1.024618 0.778069 1.007162 0.052 Uiso 1 1 calc R U . . .
C56 C 1.0369(2) 0.8130(2) 0.86573(19) 0.0424(6) Uani 1 1 d . . . . .
H56 H 1.097976 0.861169 0.886086 0.051 Uiso 1 1 calc R U . . .
C57 C 0.99162(18) 0.7921(2) 0.76414(16) 0.0326(5) Uani 1 1 d . . . . .
H57 H 1.021530 0.825986 0.714916 0.039 Uiso 1 1 calc R U . . .
Cl1S Cl 0.63747(6) -0.05392(6) 0.14951(7) 0.0591(2) Uani 1 1 d . . . . .
Cl2S Cl 0.81879(6) 0.08702(7) 0.25504(6) 0.05987(19) Uani 1 1 d . . . . .
C1S C 0.6805(2) 0.0739(3) 0.2209(2) 0.0510(6) Uani 1 1 d . . . . .
H1SA H 0.655474 0.071763 0.282750 0.061 Uiso 1 1 calc R U . . .
H1SB H 0.649130 0.143908 0.181284 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.196(3) . ?
O2 C1 1.358(3) . ?
O2 C9 1.400(3) . ?
O3 C11 1.223(3) . ?
O4 C41 1.196(2) . ?
O5 C41 1.378(2) . ?
O5 C51 1.400(2) . ?
N1 C11 1.366(2) . ?
N1 C2 1.449(2) . ?
N2 C51 1.268(3) . ?
N2 C42 1.473(2) . ?
C1 C2 1.541(3) . ?
C2 C3 1.534(3) . ?
C2 C21 1.567(2) . ?
C3 C31 1.342(3) . ?
C3 C4 1.474(3) . ?
C4 C9 1.329(3) . ?
C4 C5 1.528(3) . ?
C5 C6 1.535(3) . ?
C5 C42 1.567(3) . ?
C6 C7 1.515(4) . ?
C7 C8 1.535(4) . ?
C8 C9 1.500(3) . ?
C11 C12 1.492(2) . ?
C12 C13 1.391(3) . ?
C12 C17 1.393(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.386(4) . ?
C16 C17 1.383(3) . ?
C21 C22 1.510(3) . ?
C22 C23 1.390(3) . ?
C22 C27 1.391(3) . ?
C23 C24 1.386(4) . ?
C24 C25 1.384(4) . ?
C25 C26 1.373(4) . ?
C26 C27 1.387(3) . ?
C31 C32 1.474(3) . ?
C32 C33 1.386(4) . ?
C32 C37 1.396(4) . ?
C33 C34 1.405(5) . ?
C34 C35 1.372(8) . ?
C35 C36 1.360(8) . ?
C36 C37 1.383(4) . ?
C41 C42 1.525(3) . ?
C42 C43 1.551(3) . ?
C43 C44 1.510(3) . ?
C44 C49 1.381(4) . ?
C44 C45 1.393(4) . ?
C45 C46 1.392(4) . ?
C46 C47 1.369(6) . ?
C47 C48 1.369(6) . ?
C48 C49 1.407(4) . ?
C51 C52 1.465(2) . ?
C52 C57 1.389(3) . ?
C52 C53 1.394(3) . ?
C53 C54 1.391(3) . ?
C54 C55 1.377(4) . ?
C55 C56 1.386(4) . ?
C56 C57 1.386(3) . ?
Cl1S C1S 1.759(3) . ?
Cl2S C1S 1.761(3) . ?

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
C1 O2 C9 121.92(16) . . ?
C41 O5 C51 105.76(14) . . ?
C11 N1 C2 119.89(15) . . ?
C51 N2 C42 106.86(15) . . ?
O1 C1 O2 117.74(18) . . ?
O1 C1 C2 123.92(18) . . ?
O2 C1 C2 118.24(16) . . ?
N1 C2 C3 112.06(15) . . ?
N1 C2 C1 107.73(15) . . ?
C3 C2 C1 110.44(15) . . ?
N1 C2 C21 108.43(15) . . ?
C3 C2 C21 109.63(15) . . ?
C1 C2 C21 108.44(15) . . ?
C31 C3 C4 126.49(17) . . ?
C31 C3 C2 119.46(16) . . ?
C4 C3 C2 114.04(16) . . ?
C9 C4 C3 119.05(17) . . ?
C9 C4 C5 117.72(17) . . ?
C3 C4 C5 123.20(17) . . ?
C4 C5 C6 109.46(18) . . ?
C4 C5 C42 113.00(15) . . ?
C6 C5 C42 112.73(15) . . ?
C7 C6 C5 113.44(18) . . ?
C6 C7 C8 112.46(18) . . ?
C9 C8 C7 113.7(2) . . ?
C4 C9 O2 122.96(17) . . ?
C4 C9 C8 128.3(2) . . ?
O2 C9 C8 108.64(18) . . ?
O3 C11 N1 122.04(17) . . ?
O3 C11 C12 122.41(17) . . ?
N1 C11 C12 115.55(16) . . ?
C13 C12 C17 120.07(18) . . ?
C13 C12 C11 122.14(17) . . ?
C17 C12 C11 117.79(18) . . ?
C14 C13 C12 119.69(19) . . ?
C15 C14 C13 120.1(2) . . ?
C16 C15 C14 120.18(19) . . ?
C17 C16 C15 120.1(2) . . ?
C16 C17 C12 119.9(2) . . ?
C22 C21 C2 116.50(15) . . ?
C23 C22 C27 118.13(19) . . ?
C23 C22 C21 121.85(18) . . ?
C27 C22 C21 119.99(18) . . ?
C24 C23 C22 120.7(2) . . ?
C25 C24 C23 120.3(2) . . ?
C26 C25 C24 119.8(2) . . ?
C25 C26 C27 120.0(2) . . ?
C26 C27 C22 121.1(2) . . ?
C3 C31 C32 128.43(19) . . ?
C33 C32 C37 118.8(2) . . ?
C33 C32 C31 120.4(2) . . ?
C37 C32 C31 120.5(2) . . ?
C32 C33 C34 119.4(4) . . ?
C35 C34 C33 120.4(4) . . ?
C36 C35 C34 120.2(3) . . ?
C35 C36 C37 120.4(4) . . ?
C36 C37 C32 120.6(3) . . ?
O4 C41 O5 121.43(17) . . ?
O4 C41 C42 131.61(17) . . ?
O5 C41 C42 106.92(15) . . ?
N2 C42 C41 103.54(14) . . ?
N2 C42 C43 108.89(16) . . ?
C41 C42 C43 108.54(15) . . ?
N2 C42 C5 110.07(15) . . ?
C41 C42 C5 114.16(17) . . ?
C43 C42 C5 111.29(15) . . ?
C44 C43 C42 114.10(16) . . ?
C49 C44 C45 118.1(2) . . ?
C49 C44 C43 121.9(2) . . ?
C45 C44 C43 120.0(2) . . ?
C46 C45 C44 120.6(3) . . ?
C47 C46 C45 120.7(3) . . ?
C48 C47 C46 119.5(3) . . ?
C47 C48 C49 120.4(3) . . ?
C44 C49 C48 120.6(3) . . ?
N2 C51 O5 116.86(16) . . ?
N2 C51 C52 128.94(18) . . ?
O5 C51 C52 114.19(16) . . ?
C57 C52 C53 119.76(18) . . ?
C57 C52 C51 119.66(18) . . ?
C53 C52 C51 120.57(18) . . ?
C54 C53 C52 119.7(2) . . ?
C55 C54 C53 120.3(2) . . ?
C54 C55 C56 120.2(2) . . ?
C55 C56 C57 120.0(2) . . ?
C56 C57 C52 120.0(2) . . ?
Cl1S C1S Cl2S 112.05(15) . . ?

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
C9 O2 C1 O1 -179.44(17) . . . . ?
C9 O2 C1 C2 -2.9(3) . . . . ?
C11 N1 C2 C3 68.2(2) . . . . ?
C11 N1 C2 C1 -53.5(2) . . . . ?
C11 N1 C2 C21 -170.62(16) . . . . ?
O1 C1 C2 N1 -31.9(3) . . . . ?
O2 C1 C2 N1 151.88(16) . . . . ?
O1 C1 C2 C3 -154.54(19) . . . . ?
O2 C1 C2 C3 29.2(2) . . . . ?
O1 C1 C2 C21 85.3(2) . . . . ?
O2 C1 C2 C21 -91.0(2) . . . . ?
N1 C2 C3 C31 17.4(2) . . . . ?
C1 C2 C3 C31 137.54(18) . . . . ?
C21 C2 C3 C31 -103.02(19) . . . . ?
N1 C2 C3 C4 -161.73(16) . . . . ?
C1 C2 C3 C4 -41.6(2) . . . . ?
C21 C2 C3 C4 77.83(19) . . . . ?
C31 C3 C4 C9 -149.0(2) . . . . ?
C2 C3 C4 C9 30.1(2) . . . . ?
C31 C3 C4 C5 32.9(3) . . . . ?
C2 C3 C4 C5 -148.06(17) . . . . ?
C9 C4 C5 C6 33.8(2) . . . . ?
C3 C4 C5 C6 -148.10(18) . . . . ?
C9 C4 C5 C42 -92.8(2) . . . . ?
C3 C4 C5 C42 85.4(2) . . . . ?
C4 C5 C6 C7 -56.1(2) . . . . ?
C42 C5 C6 C7 70.5(2) . . . . ?
C5 C6 C7 C8 51.7(2) . . . . ?
C6 C7 C8 C9 -23.7(3) . . . . ?
C3 C4 C9 O2 -2.0(3) . . . . ?
C5 C4 C9 O2 176.18(17) . . . . ?
C3 C4 C9 C8 173.52(19) . . . . ?
C5 C4 C9 C8 -8.3(3) . . . . ?
C1 O2 C9 C4 -12.7(3) . . . . ?
C1 O2 C9 C8 170.99(18) . . . . ?
C7 C8 C9 C4 2.5(3) . . . . ?
C7 C8 C9 O2 178.56(18) . . . . ?
C2 N1 C11 O3 -4.1(3) . . . . ?
C2 N1 C11 C12 176.78(16) . . . . ?
O3 C11 C12 C13 -150.3(2) . . . . ?
N1 C11 C12 C13 28.9(3) . . . . ?
O3 C11 C12 C17 29.1(3) . . . . ?
N1 C11 C12 C17 -151.83(18) . . . . ?
C17 C12 C13 C14 0.8(3) . . . . ?
C11 C12 C13 C14 -179.86(19) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 C12 1.0(3) . . . . ?
C13 C12 C17 C16 -1.5(3) . . . . ?
C11 C12 C17 C16 179.16(18) . . . . ?
N1 C2 C21 C22 48.7(2) . . . . ?
C3 C2 C21 C22 171.38(16) . . . . ?
C1 C2 C21 C22 -68.0(2) . . . . ?
C2 C21 C22 C23 87.4(2) . . . . ?
C2 C21 C22 C27 -94.7(2) . . . . ?
C27 C22 C23 C24 0.6(3) . . . . ?
C21 C22 C23 C24 178.6(2) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C25 C26 C27 C22 0.0(3) . . . . ?
C23 C22 C27 C26 -0.4(3) . . . . ?
C21 C22 C27 C26 -178.34(19) . . . . ?
C4 C3 C31 C32 11.6(3) . . . . ?
C2 C3 C31 C32 -167.45(18) . . . . ?
C3 C31 C32 C33 -140.5(2) . . . . ?
C3 C31 C32 C37 45.8(3) . . . . ?
C37 C32 C33 C34 -3.8(3) . . . . ?
C31 C32 C33 C34 -177.6(2) . . . . ?
C32 C33 C34 C35 3.3(4) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C34 C35 C36 C37 -1.0(5) . . . . ?
C35 C36 C37 C32 0.3(4) . . . . ?
C33 C32 C37 C36 2.1(3) . . . . ?
C31 C32 C37 C36 175.8(2) . . . . ?
C51 O5 C41 O4 -179.07(18) . . . . ?
C51 O5 C41 C42 -1.0(2) . . . . ?
C51 N2 C42 C41 -2.4(2) . . . . ?
C51 N2 C42 C43 112.95(17) . . . . ?
C51 N2 C42 C5 -124.81(18) . . . . ?
O4 C41 C42 N2 179.8(2) . . . . ?
O5 C41 C42 N2 2.1(2) . . . . ?
O4 C41 C42 C43 64.2(3) . . . . ?
O5 C41 C42 C43 -113.52(16) . . . . ?
O4 C41 C42 C5 -60.5(3) . . . . ?
O5 C41 C42 C5 121.72(16) . . . . ?
C4 C5 C42 N2 171.91(16) . . . . ?
C6 C5 C42 N2 47.1(2) . . . . ?
C4 C5 C42 C41 56.0(2) . . . . ?
C6 C5 C42 C41 -68.8(2) . . . . ?
C4 C5 C42 C43 -67.3(2) . . . . ?
C6 C5 C42 C43 167.96(18) . . . . ?
N2 C42 C43 C44 -53.1(2) . . . . ?
C41 C42 C43 C44 59.0(2) . . . . ?
C5 C42 C43 C44 -174.58(17) . . . . ?
C42 C43 C44 C49 -77.8(2) . . . . ?
C42 C43 C44 C45 101.8(2) . . . . ?
C49 C44 C45 C46 0.8(4) . . . . ?
C43 C44 C45 C46 -178.9(2) . . . . ?
C44 C45 C46 C47 1.0(4) . . . . ?
C45 C46 C47 C48 -1.2(4) . . . . ?
C46 C47 C48 C49 -0.4(4) . . . . ?
C45 C44 C49 C48 -2.4(3) . . . . ?
C43 C44 C49 C48 177.3(2) . . . . ?
C47 C48 C49 C44 2.2(4) . . . . ?
C42 N2 C51 O5 2.0(2) . . . . ?
C42 N2 C51 C52 -178.87(19) . . . . ?
C41 O5 C51 N2 -0.6(2) . . . . ?
C41 O5 C51 C52 -179.87(16) . . . . ?
N2 C51 C52 C57 1.7(3) . . . . ?
O5 C51 C52 C57 -179.13(18) . . . . ?
N2 C51 C52 C53 -177.1(2) . . . . ?
O5 C51 C52 C53 2.1(3) . . . . ?
C57 C52 C53 C54 -1.2(3) . . . . ?
C51 C52 C53 C54 177.6(2) . . . . ?
C52 C53 C54 C55 0.9(4) . . . . ?
C53 C54 C55 C56 -0.2(4) . . . . ?
C54 C55 C56 C57 -0.2(4) . . . . ?
C55 C56 C57 C52 -0.1(4) . . . . ?
C53 C52 C57 C56 0.8(3) . . . . ?
C51 C52 C57 C56 -178.0(2) . . . . ?

_refine_diff_density_max         0.171
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.030



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, iPrOH'
####################################################################### 
# 
# 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_zhp031
_database_code_depnum_ccdc_archive 'CCDC 2310080'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2023-11-30 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C46 H42 Cl2 N2 O5), 4(C4 H8 O)'
_chemical_formula_sum            'C108 H116 Cl4 N4 O14'
_chemical_formula_weight         1835.84

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.6884(5)
_cell_length_b                   16.7218(6)
_cell_length_c                   36.4564(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9563.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      68.33

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             3888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    1.660
_shelx_estimated_absorpt_T_min   0.609
_shelx_estimated_absorpt_T_max   0.761
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_T_max  0.8690
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57607
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.424
_diffrn_reflns_theta_max         68.326
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             17245
_reflns_number_gt                15873
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.977

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²+2.2561P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00101(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 6547 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.031(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         17245
_refine_ls_number_parameters     1225
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1399
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1A O 0.53148(16) 0.66324(14) 0.27932(7) 0.0273(5) Uani 1 1 d . . . . .
O2A O 0.64511(17) 0.73007(14) 0.30658(7) 0.0294(5) Uani 1 1 d D . . . .
H2OA H 0.627(3) 0.7783(17) 0.3054(13) 0.031(11) Uiso 1 1 d D . . . .
O3A O 0.56816(17) 0.29723(14) 0.30389(7) 0.0307(5) Uani 1 1 d D . . . .
H3OA H 0.525(3) 0.310(3) 0.3169(14) 0.049(14) Uiso 1 1 d D . . . .
O4A O 0.43328(16) 0.36736(14) 0.20712(7) 0.0294(5) Uani 1 1 d . . . . .
O5A O 0.6501(2) 0.53052(17) 0.40313(8) 0.0473(8) Uani 1 1 d . . . . .
N1A N 0.49527(17) 0.42027(16) 0.25813(8) 0.0230(5) Uani 1 1 d D . . . .
H1NA H 0.484(3) 0.447(3) 0.2788(9) 0.031(11) Uiso 1 1 d D . . . .
N2A N 0.6445(2) 0.64030(17) 0.36635(8) 0.0295(6) Uani 1 1 d D . . . .
H2NA H 0.666(3) 0.6878(18) 0.3626(12) 0.029(11) Uiso 1 1 d D . . . .
C1A C 0.5610(2) 0.59880(18) 0.25945(9) 0.0239(6) Uani 1 1 d . . . . .
C2A C 0.5162(2) 0.5972(2) 0.22305(9) 0.0282(7) Uani 1 1 d . . . . .
H2AA H 0.518642 0.651393 0.212199 0.034 Uiso 1 1 calc R U . . .
H2AB H 0.455483 0.583991 0.227204 0.034 Uiso 1 1 calc R U . . .
C3A C 0.5530(2) 0.5375(2) 0.19532(9) 0.0278(7) Uani 1 1 d . . . . .
H3AA H 0.512544 0.492563 0.192244 0.033 Uiso 1 1 calc R U . . .
H3AB H 0.559252 0.564264 0.171249 0.033 Uiso 1 1 calc R U . . .
C4A C 0.6392(2) 0.50445(19) 0.20710(8) 0.0252(6) Uani 1 1 d . . . . .
H4AA H 0.682885 0.546572 0.203760 0.030 Uiso 1 1 calc R U . . .
H4AB H 0.654404 0.459226 0.190839 0.030 Uiso 1 1 calc R U . . .
C5A C 0.64183(19) 0.47549(17) 0.24722(8) 0.0201(6) Uani 1 1 d . . . . .
H5AA H 0.702447 0.461109 0.252563 0.024 Uiso 1 1 calc R U . . .
C6A C 0.6202(2) 0.54702(18) 0.27163(8) 0.0205(6) Uani 1 1 d . . . . .
C7A C 0.6595(2) 0.56167(18) 0.30793(8) 0.0221(6) Uani 1 1 d . . . . .
C8A C 0.6008(2) 0.60832(19) 0.33395(9) 0.0257(7) Uani 1 1 d . . . . .
C9A C 0.5730(2) 0.68347(18) 0.31280(9) 0.0244(6) Uani 1 1 d . . . . .
H9AA H 0.532423 0.714526 0.328424 0.029 Uiso 1 1 calc R U . . .
Cl1A Cl 0.94286(7) 0.16304(7) 0.23770(4) 0.0549(3) Uani 1 1 d . . . . .
Cl2A Cl 0.21740(13) 0.70874(13) 0.41667(7) 0.1041(7) Uani 1 1 d . . . . .
C11A C 0.6105(2) 0.36900(18) 0.29460(9) 0.0230(6) Uani 1 1 d . . . . .
H11A H 0.672850 0.360161 0.295868 0.028 Uiso 1 1 calc R U . . .
H11B H 0.595682 0.410674 0.312800 0.028 Uiso 1 1 calc R U . . .
C12A C 0.58709(19) 0.39918(18) 0.25588(8) 0.0200(6) Uani 1 1 d . . . . .
C13A C 0.6017(2) 0.33048(18) 0.22794(9) 0.0234(6) Uani 1 1 d . . . . .
H13A H 0.557534 0.289050 0.231895 0.028 Uiso 1 1 calc R U . . .
H13B H 0.593866 0.351958 0.202857 0.028 Uiso 1 1 calc R U . . .
C14A C 0.6886(2) 0.29137(19) 0.23025(9) 0.0253(6) Uani 1 1 d . . . . .
C15A C 0.6974(2) 0.2194(2) 0.24942(10) 0.0318(7) Uani 1 1 d . . . . .
H15A H 0.649081 0.197098 0.261364 0.038 Uiso 1 1 calc R U . . .
C16A C 0.7749(3) 0.1798(2) 0.25141(11) 0.0384(8) Uani 1 1 d . . . . .
H16A H 0.779438 0.130710 0.264407 0.046 Uiso 1 1 calc R U . . .
C17A C 0.8451(2) 0.2121(2) 0.23440(11) 0.0347(8) Uani 1 1 d . . . . .
C18A C 0.8391(3) 0.2828(3) 0.21518(13) 0.0418(9) Uani 1 1 d . . . . .
H18A H 0.887901 0.304711 0.203505 0.050 Uiso 1 1 calc R U . . .
C19A C 0.7611(2) 0.3219(2) 0.21297(12) 0.0356(8) Uani 1 1 d . . . . .
H19A H 0.756950 0.370305 0.199440 0.043 Uiso 1 1 calc R U . . .
C21A C 0.4280(2) 0.40278(17) 0.23695(9) 0.0217(6) Uani 1 1 d . . . . .
C22A C 0.3424(2) 0.42996(18) 0.25072(10) 0.0245(6) Uani 1 1 d . . . . .
C23A C 0.2747(2) 0.4269(2) 0.22605(11) 0.0334(7) Uani 1 1 d . . . . .
H23A H 0.284422 0.410943 0.201393 0.040 Uiso 1 1 calc R U . . .
C24A C 0.1930(3) 0.4473(3) 0.23741(13) 0.0429(9) Uani 1 1 d . . . . .
H24A H 0.146962 0.444812 0.220528 0.051 Uiso 1 1 calc R U . . .
C25A C 0.1785(3) 0.4711(3) 0.27313(14) 0.0433(9) Uani 1 1 d . . . . .
H25A H 0.122528 0.485113 0.280693 0.052 Uiso 1 1 calc R U . . .
C26A C 0.2451(3) 0.4745(3) 0.29797(12) 0.0400(9) Uani 1 1 d . . . . .
H26A H 0.234970 0.490872 0.322545 0.048 Uiso 1 1 calc R U . . .
C27A C 0.3272(2) 0.4539(2) 0.28678(11) 0.0318(7) Uani 1 1 d . . . . .
H27A H 0.373055 0.456197 0.303794 0.038 Uiso 1 1 calc R U . . .
C31A C 0.7394(2) 0.54170(19) 0.31771(9) 0.0251(6) Uani 1 1 d . . . . .
H31A H 0.753210 0.549461 0.342838 0.030 Uiso 1 1 calc R U . . .
C32A C 0.8088(2) 0.5092(2) 0.29449(9) 0.0269(7) Uani 1 1 d . . . . .
C33A C 0.8322(3) 0.5474(3) 0.26211(11) 0.0385(8) Uani 1 1 d . . . . .
H33A H 0.802652 0.594102 0.254530 0.046 Uiso 1 1 calc R U . . .
C34A C 0.8980(3) 0.5180(3) 0.24091(13) 0.0487(11) Uani 1 1 d . . . . .
H34A H 0.913443 0.544740 0.218902 0.058 Uiso 1 1 calc R U . . .
C35A C 0.9415(3) 0.4502(3) 0.25138(14) 0.0519(11) Uani 1 1 d . . . . .
H35A H 0.986585 0.430067 0.236665 0.062 Uiso 1 1 calc R U . . .
C36A C 0.9191(3) 0.4121(3) 0.28321(16) 0.0567(12) Uani 1 1 d . . . . .
H36A H 0.948512 0.365038 0.290442 0.068 Uiso 1 1 calc R U . . .
C37A C 0.8533(3) 0.4420(3) 0.30512(12) 0.0435(9) Uani 1 1 d . . . . .
H37A H 0.839234 0.415823 0.327452 0.052 Uiso 1 1 calc R U . . .
C41A C 0.5219(2) 0.5568(2) 0.34423(10) 0.0307(7) Uani 1 1 d . . . . .
H41A H 0.500062 0.531628 0.321529 0.037 Uiso 1 1 calc R U . . .
H41B H 0.541220 0.513222 0.360615 0.037 Uiso 1 1 calc R U . . .
C42A C 0.4485(3) 0.5993(2) 0.36275(10) 0.0328(8) Uani 1 1 d . . . . .
C43A C 0.4434(3) 0.6051(3) 0.40073(12) 0.0442(10) Uani 1 1 d . . . . .
H43A H 0.488534 0.585089 0.415457 0.053 Uiso 1 1 calc R U . . .
C44A C 0.3724(4) 0.6402(3) 0.41746(15) 0.0607(14) Uani 1 1 d . . . . .
H44A H 0.369119 0.643983 0.443420 0.073 Uiso 1 1 calc R U . . .
C45A C 0.3076(4) 0.6690(3) 0.39590(17) 0.0593(14) Uani 1 1 d . . . . .
C46A C 0.3107(3) 0.6647(3) 0.35786(17) 0.0547(12) Uani 1 1 d . . . . .
H46A H 0.265462 0.685006 0.343248 0.066 Uiso 1 1 calc R U . . .
C47A C 0.3817(3) 0.6299(3) 0.34187(12) 0.0421(9) Uani 1 1 d . . . . .
H47A H 0.384948 0.626803 0.315886 0.051 Uiso 1 1 calc R U . . .
C51A C 0.6680(3) 0.6011(2) 0.39692(10) 0.0360(8) Uani 1 1 d . . . . .
C52A C 0.7212(3) 0.6492(3) 0.42303(11) 0.0475(10) Uani 1 1 d . . . . .
C53A C 0.7044(5) 0.7279(4) 0.43154(15) 0.0658(15) Uani 1 1 d . . . . .
H53A H 0.656739 0.753929 0.420737 0.079 Uiso 1 1 calc R U . . .
C54A C 0.7564(6) 0.7697(5) 0.4558(2) 0.094(3) Uani 1 1 d . . . . .
H54A H 0.743576 0.823391 0.462205 0.112 Uiso 1 1 calc R U . . .
C55A C 0.8274(6) 0.7316(7) 0.4704(2) 0.107(3) Uani 1 1 d . . . . .
H55A H 0.863661 0.760000 0.486709 0.128 Uiso 1 1 calc R U . . .
C56A C 0.8457(6) 0.6543(7) 0.4618(2) 0.097(3) Uani 1 1 d . . . . .
H56A H 0.895066 0.629517 0.471714 0.116 Uiso 1 1 calc R U . . .
C57A C 0.7925(4) 0.6117(4) 0.43845(14) 0.0676(16) Uani 1 1 d . . . . .
H57A H 0.804375 0.557302 0.432978 0.081 Uiso 1 1 calc R U . . .
O1B O 0.43365(16) 0.25952(17) 0.48559(6) 0.0308(5) Uani 1 1 d . . . . .
O2B O 0.37502(17) 0.16067(16) 0.44898(7) 0.0326(5) Uani 1 1 d D . . . .
H2OB H 0.349(4) 0.137(3) 0.4660(13) 0.055(16) Uiso 1 1 d D . . . .
O3B O 0.72131(18) 0.39209(16) 0.37787(8) 0.0359(6) Uani 1 1 d D . . . .
H3OB H 0.700(4) 0.437(2) 0.3845(18) 0.064(18) Uiso 1 1 d D . . . .
O4B O 0.7771(3) 0.4052(2) 0.49845(10) 0.0599(10) Uani 1 1 d . . . . .
O5B O 0.42356(16) 0.33343(17) 0.34461(7) 0.0335(5) Uani 1 1 d . . . . .
N1B N 0.6743(2) 0.38356(18) 0.45540(8) 0.0283(6) Uani 1 1 d D . . . .
H1NB H 0.631(5) 0.409(6) 0.443(3) 0.12(3) Uiso 1 1 d D . . . .
N2B N 0.35888(18) 0.26407(18) 0.39063(8) 0.0266(6) Uani 1 1 d D . . . .
H2NB H 0.318(3) 0.227(3) 0.3957(14) 0.040(13) Uiso 1 1 d D . . . .
C1B C 0.5202(2) 0.2498(2) 0.48146(9) 0.0277(7) Uani 1 1 d . . . . .
C2B C 0.5606(3) 0.2481(3) 0.51864(10) 0.0417(9) Uani 1 1 d D . . . .
H2BA H 0.536591 0.202527 0.532544 0.050 Uiso 0.838(9) 1 calc R U P A 1
H2BB H 0.544692 0.297695 0.531815 0.050 Uiso 0.838(9) 1 calc R U P A 1
H2BC H 0.519003 0.231053 0.537499 0.050 Uiso 0.162(9) 1 calc R U P A 2
H2BD H 0.582924 0.301567 0.525301 0.050 Uiso 0.162(9) 1 calc R U P A 2
C3BX C 0.6558(3) 0.2410(3) 0.51877(11) 0.0353(11) Uani 0.838(9) 1 d D . P A 1
H3BA H 0.673908 0.210454 0.540687 0.042 Uiso 0.838(9) 1 calc R U P A 1
H3BB H 0.681247 0.295058 0.520370 0.042 Uiso 0.838(9) 1 calc R U P A 1
C3BY C 0.6343(12) 0.1865(15) 0.5153(5) 0.0353(11) Uani 0.162(9) 1 d D . P A 2
H3BC H 0.669187 0.188788 0.537863 0.042 Uiso 0.162(9) 1 calc R U P A 2
H3BD H 0.609476 0.132232 0.513617 0.042 Uiso 0.162(9) 1 calc R U P A 2
C4B C 0.6890(2) 0.1990(2) 0.48419(10) 0.0342(8) Uani 1 1 d D . . . .
H4BA H 0.672598 0.141884 0.485367 0.041 Uiso 0.838(9) 1 calc R U P A 1
H4BB H 0.752079 0.201497 0.484277 0.041 Uiso 0.838(9) 1 calc R U P A 1
H4BC H 0.715023 0.146556 0.478362 0.041 Uiso 0.162(9) 1 calc R U P A 2
H4BD H 0.735943 0.234127 0.492564 0.041 Uiso 0.162(9) 1 calc R U P A 2
C5B C 0.6566(2) 0.23390(19) 0.44775(9) 0.0231(6) Uani 1 1 d . . . . .
H5BA H 0.669618 0.192562 0.428737 0.028 Uiso 1 1 calc R U . . .
C6B C 0.5593(2) 0.24000(19) 0.44887(8) 0.0231(6) Uani 1 1 d . . . . .
C7B C 0.5053(2) 0.23373(19) 0.41548(8) 0.0224(6) Uani 1 1 d . . . . .
C8B C 0.4214(2) 0.2791(2) 0.41972(8) 0.0242(6) Uani 1 1 d . . . . .
C9B C 0.3820(2) 0.2418(2) 0.45443(9) 0.0272(7) Uani 1 1 d . . . . .
H9BA H 0.323867 0.264732 0.458300 0.033 Uiso 1 1 calc R U . . .
Cl1B Cl 0.93902(12) 0.04638(12) 0.33564(4) 0.0858(6) Uani 1 1 d . . . . .
Cl2B Cl 0.13623(12) 0.55484(12) 0.48588(6) 0.0881(5) Uani 1 1 d . . . . .
C11B C 0.6731(2) 0.3304(2) 0.39460(9) 0.0268(6) Uani 1 1 d . . . . .
H11C H 0.678338 0.281162 0.379698 0.032 Uiso 1 1 calc R U . . .
H11D H 0.612288 0.346113 0.394853 0.032 Uiso 1 1 calc R U . . .
C12B C 0.7020(2) 0.31211(19) 0.43438(9) 0.0232(6) Uani 1 1 d . . . . .
C13B C 0.8006(2) 0.3046(2) 0.43512(10) 0.0307(7) Uani 1 1 d . . . . .
H13C H 0.825530 0.356659 0.427854 0.037 Uiso 1 1 calc R U . . .
H13D H 0.818760 0.293612 0.460635 0.037 Uiso 1 1 calc R U . . .
C14B C 0.8369(2) 0.2398(2) 0.41030(10) 0.0316(7) Uani 1 1 d . . . . .
C15B C 0.8637(3) 0.1673(3) 0.42424(11) 0.0405(9) Uani 1 1 d . . . . .
H15B H 0.859397 0.157969 0.449883 0.049 Uiso 1 1 calc R U . . .
C16B C 0.8966(3) 0.1076(3) 0.40188(14) 0.0515(11) Uani 1 1 d . . . . .
H16B H 0.913997 0.057826 0.412003 0.062 Uiso 1 1 calc R U . . .
C17B C 0.9037(3) 0.1217(3) 0.36458(13) 0.0487(11) Uani 1 1 d . . . . .
C18B C 0.8812(3) 0.1941(4) 0.34993(12) 0.0530(12) Uani 1 1 d . . . . .
H18B H 0.888198 0.204097 0.324452 0.064 Uiso 1 1 calc R U . . .
C19B C 0.8481(3) 0.2527(3) 0.37286(12) 0.0455(10) Uani 1 1 d . . . . .
H19B H 0.832510 0.302923 0.362711 0.055 Uiso 1 1 calc R U . . .
C21B C 0.7082(3) 0.4220(2) 0.48421(10) 0.0322(7) Uani 1 1 d . . . . .
C22B C 0.6602(3) 0.4937(2) 0.49743(10) 0.0379(8) Uani 1 1 d . . . . .
C23B C 0.7050(5) 0.5532(4) 0.5153(2) 0.082(2) Uani 1 1 d . . . . .
H23B H 0.764754 0.547551 0.518612 0.098 Uiso 1 1 calc R U . . .
C24B C 0.6652(7) 0.6199(5) 0.5283(3) 0.117(4) Uani 1 1 d . . . . .
H24B H 0.697051 0.659447 0.540979 0.140 Uiso 1 1 calc R U . . .
C25B C 0.5800(7) 0.6301(4) 0.5231(2) 0.096(3) Uani 1 1 d . . . . .
H25B H 0.552071 0.676117 0.532570 0.116 Uiso 1 1 calc R U . . .
C26B C 0.5358(5) 0.5747(5) 0.5047(2) 0.089(3) Uani 1 1 d . . . . .
H26B H 0.476333 0.581550 0.500995 0.107 Uiso 1 1 calc R U . . .
C27B C 0.5760(4) 0.5076(4) 0.49091(17) 0.0654(16) Uani 1 1 d . . . . .
H27B H 0.544320 0.470455 0.476643 0.078 Uiso 1 1 calc R U . . .
C31B C 0.5203(2) 0.1867(2) 0.38641(9) 0.0262(6) Uani 1 1 d . . . . .
H31B H 0.483835 0.194263 0.365888 0.031 Uiso 1 1 calc R U . . .
C32B C 0.5863(2) 0.1248(2) 0.38240(9) 0.0284(7) Uani 1 1 d . . . . .
C33B C 0.6366(3) 0.1218(2) 0.35078(10) 0.0354(8) Uani 1 1 d . . . . .
H33B H 0.629305 0.160644 0.332043 0.042 Uiso 1 1 calc R U . . .
C34B C 0.6972(3) 0.0621(3) 0.34673(13) 0.0496(10) Uani 1 1 d . . . . .
H34B H 0.732052 0.060926 0.325436 0.060 Uiso 1 1 calc R U . . .
C35B C 0.7072(4) 0.0044(3) 0.37335(16) 0.0575(13) Uani 1 1 d . . . . .
H35B H 0.748493 -0.036627 0.370257 0.069 Uiso 1 1 calc R U . . .
C36B C 0.6571(4) 0.0061(3) 0.40456(15) 0.0519(11) Uani 1 1 d . . . . .
H36B H 0.663914 -0.033886 0.422861 0.062 Uiso 1 1 calc R U . . .
C37B C 0.5971(3) 0.0660(2) 0.40916(12) 0.0388(8) Uani 1 1 d . . . . .
H37B H 0.563058 0.067030 0.430701 0.047 Uiso 1 1 calc R U . . .
C41B C 0.4353(2) 0.3705(2) 0.42512(9) 0.0291(7) Uani 1 1 d . . . . .
H41C H 0.483738 0.378114 0.442162 0.035 Uiso 1 1 calc R U . . .
H41D H 0.451959 0.393868 0.401219 0.035 Uiso 1 1 calc R U . . .
C42B C 0.3604(2) 0.4167(2) 0.43962(10) 0.0311(7) Uani 1 1 d . . . . .
C43B C 0.3556(3) 0.4375(2) 0.47665(11) 0.0387(8) Uani 1 1 d . . . . .
H43B H 0.400120 0.421345 0.492672 0.046 Uiso 1 1 calc R U . . .
C44B C 0.2876(3) 0.4811(3) 0.49086(13) 0.0486(11) Uani 1 1 d . . . . .
H44B H 0.286167 0.495034 0.516121 0.058 Uiso 1 1 calc R U . . .
C45B C 0.2233(3) 0.5036(3) 0.46803(16) 0.0533(12) Uani 1 1 d . . . . .
C46B C 0.2259(3) 0.4854(3) 0.43053(16) 0.0540(11) Uani 1 1 d . . . . .
H46B H 0.181425 0.502437 0.414693 0.065 Uiso 1 1 calc R U . . .
C47B C 0.2941(3) 0.4422(3) 0.41683(12) 0.0414(9) Uani 1 1 d . . . . .
H47B H 0.295953 0.429736 0.391423 0.050 Uiso 1 1 calc R U . . .
C51B C 0.3633(2) 0.2932(2) 0.35635(9) 0.0252(6) Uani 1 1 d . . . . .
C52B C 0.2887(2) 0.2748(2) 0.33243(9) 0.0271(7) Uani 1 1 d . . . . .
C53B C 0.2051(2) 0.2776(3) 0.34580(11) 0.0376(8) Uani 1 1 d . . . . .
H53B H 0.194846 0.288940 0.370941 0.045 Uiso 1 1 calc R U . . .
C54B C 0.1374(3) 0.2637(3) 0.32219(13) 0.0467(10) Uani 1 1 d . . . . .
H54B H 0.080506 0.266753 0.331008 0.056 Uiso 1 1 calc R U . . .
C55B C 0.1529(3) 0.2452(3) 0.28555(12) 0.0472(10) Uani 1 1 d . . . . .
H55B H 0.106450 0.234523 0.269557 0.057 Uiso 1 1 calc R U . . .
C56B C 0.2350(3) 0.2423(2) 0.27236(10) 0.0412(9) Uani 1 1 d . . . . .
H56B H 0.245227 0.229722 0.247329 0.049 Uiso 1 1 calc R U . . .
C57B C 0.3025(3) 0.2576(2) 0.29563(10) 0.0312(7) Uani 1 1 d . . . . .
H57B H 0.359123 0.256366 0.286355 0.037 Uiso 1 1 calc R U . . .
O1S O 0.2254(2) 0.1336(2) 0.39778(12) 0.0611(9) Uani 1 1 d D . . . .
O2S O 0.5372(4) 0.8348(5) 0.4156(2) 0.132(3) Uani 1 1 d . . . . .
O3S O 0.0842(4) 0.4701(6) 0.36330(17) 0.125(3) Uani 1 1 d . . . . .
O4S O 1.0396(5) 0.3375(5) 0.1767(2) 0.118(2) Uani 1 1 d . . . . .
C1S C 0.1372(4) 0.1161(5) 0.4010(2) 0.0788(19) Uani 1 1 d D . . . .
H1SA H 0.105203 0.144151 0.381424 0.095 Uiso 0.700(12) 1 calc R U P B 1
H1SB H 0.115776 0.135128 0.424992 0.095 Uiso 0.700(12) 1 calc R U P B 1
H1SC H 0.102527 0.164932 0.397284 0.095 Uiso 0.300(12) 1 calc R U P B 2
H1SD H 0.124126 0.093536 0.425442 0.095 Uiso 0.300(12) 1 calc R U P B 2
C2SX C 0.1235(6) 0.0270(6) 0.3977(3) 0.0762(19) Uani 0.700(12) 1 d D . P B 1
H2SA H 0.068575 0.014068 0.385734 0.091 Uiso 0.700(12) 1 calc R U P B 1
H2SB H 0.126655 -0.000077 0.421835 0.091 Uiso 0.700(12) 1 calc R U P B 1
C3SX C 0.2034(7) 0.0050(7) 0.3721(3) 0.0762(19) Uani 0.700(12) 1 d D . P B 1
H3SA H 0.222160 -0.051031 0.375628 0.091 Uiso 0.700(12) 1 calc R U P B 1
H3SB H 0.191007 0.014412 0.345823 0.091 Uiso 0.700(12) 1 calc R U P B 1
C4SX C 0.2695(6) 0.0655(6) 0.3873(4) 0.0762(19) Uani 0.700(12) 1 d D . P B 1
H4SA H 0.299888 0.042277 0.408546 0.091 Uiso 0.700(12) 1 calc R U P B 1
H4SB H 0.311959 0.078828 0.368116 0.091 Uiso 0.700(12) 1 calc R U P B 1
C2SY C 0.1207(12) 0.0585(14) 0.3726(7) 0.0762(19) Uani 0.300(12) 1 d D . P B 2
H2SC H 0.124209 0.081207 0.347553 0.091 Uiso 0.300(12) 1 calc R U P B 2
H2SD H 0.066316 0.029301 0.375973 0.091 Uiso 0.300(12) 1 calc R U P B 2
C3SY C 0.2146(14) -0.0003(14) 0.3854(7) 0.0762(19) Uani 0.300(12) 1 d D . P B 2
H3SC H 0.220777 -0.011275 0.411988 0.091 Uiso 0.300(12) 1 calc R U P B 2
H3SD H 0.225190 -0.048409 0.370255 0.091 Uiso 0.300(12) 1 calc R U P B 2
C4SY C 0.2587(15) 0.0787(13) 0.3715(7) 0.0762(19) Uani 0.300(12) 1 d D . P B 2
H4SC H 0.321634 0.075211 0.372722 0.091 Uiso 0.300(12) 1 calc R U P B 2
H4SD H 0.241021 0.092559 0.346210 0.091 Uiso 0.300(12) 1 calc R U P B 2
C5S C 0.4928(7) 0.8444(6) 0.3848(2) 0.098(3) Uani 1 1 d D . . . .
H5SA H 0.469931 0.792203 0.376670 0.117 Uiso 1 1 calc R U . . .
H5SB H 0.530657 0.865209 0.365288 0.117 Uiso 1 1 calc R U . . .
C6S C 0.4833(7) 0.8439(8) 0.4430(2) 0.120(4) Uani 1 1 d D . . . .
H6SA H 0.512142 0.871720 0.463471 0.144 Uiso 1 1 calc R U . . .
H6SB H 0.464592 0.790791 0.451824 0.144 Uiso 1 1 calc R U . . .
C7S C 0.4075(7) 0.8912(9) 0.4311(3) 0.129(4) Uani 1 1 d D . . . .
H7SA H 0.405654 0.944069 0.443317 0.154 Uiso 1 1 calc R U . . .
H7SB H 0.353745 0.862166 0.436017 0.154 Uiso 1 1 calc R U . . .
C8S C 0.4240(6) 0.8992(6) 0.3907(2) 0.098(3) Uani 1 1 d . . . . .
H8SA H 0.373187 0.883824 0.376185 0.117 Uiso 1 1 calc R U . . .
H8SB H 0.440701 0.954482 0.384196 0.117 Uiso 1 1 calc R U . . .
C9S C 0.0432(7) 0.5449(9) 0.3571(3) 0.124(4) Uani 1 1 d . . . . .
H9SA H 0.011702 0.543685 0.333558 0.149 Uiso 1 1 calc R U . . .
H9SB H 0.085873 0.588379 0.356012 0.149 Uiso 1 1 calc R U . . .
C10S C 0.0277(6) 0.4234(8) 0.3832(4) 0.130(5) Uani 1 1 d . . . . .
H10A H 0.059037 0.391263 0.401585 0.156 Uiso 1 1 calc R U . . .
H10B H -0.002926 0.386378 0.366585 0.156 Uiso 1 1 calc R U . . .
C11S C -0.0330(7) 0.4769(7) 0.4015(4) 0.134(5) Uani 1 1 d . . . . .
H11E H -0.024910 0.475372 0.428453 0.161 Uiso 1 1 calc R U . . .
H11F H -0.092406 0.461029 0.395856 0.161 Uiso 1 1 calc R U . . .
C12S C -0.0146(9) 0.5579(9) 0.3869(5) 0.156(6) Uani 1 1 d . . . . .
H12A H -0.067471 0.584109 0.378279 0.187 Uiso 1 1 calc R U . . .
H12B H 0.011981 0.591904 0.406021 0.187 Uiso 1 1 calc R U . . .
C13S C 1.0102(8) 0.3313(8) 0.1396(3) 0.122(4) Uani 1 1 d D . . . .
H13E H 0.970514 0.285692 0.136827 0.147 Uiso 0.640(16) 1 calc R U P C 1
H13F H 0.980560 0.380910 0.132005 0.147 Uiso 0.640(16) 1 calc R U P C 1
H13G H 0.950215 0.349168 0.137708 0.147 Uiso 0.360(16) 1 calc R U P C 2
H13H H 1.045493 0.365100 0.123213 0.147 Uiso 0.360(16) 1 calc R U P C 2
C14X C 1.0835(11) 0.3194(16) 0.1184(4) 0.130(8) Uani 0.640(16) 1 d D . P C 1
H14A H 1.105785 0.371313 0.109525 0.157 Uiso 0.640(16) 1 calc R U P C 1
H14B H 1.070329 0.285437 0.096921 0.157 Uiso 0.640(16) 1 calc R U P C 1
C15X C 1.1483(9) 0.2791(10) 0.1425(3) 0.093(4) Uani 0.640(16) 1 d D . P C 1
H15C H 1.159873 0.223861 0.134095 0.111 Uiso 0.640(16) 1 calc R U P C 1
H15D H 1.202387 0.309524 0.143105 0.111 Uiso 0.640(16) 1 calc R U P C 1
C14Y C 1.0172(19) 0.2517(13) 0.1296(9) 0.106(9) Uani 0.360(16) 1 d D . P C 2
H14C H 1.024752 0.246342 0.102787 0.128 Uiso 0.360(16) 1 calc R U P C 2
H14D H 0.965832 0.221461 0.137123 0.128 Uiso 0.360(16) 1 calc R U P C 2
C15Y C 1.0968(16) 0.2213(16) 0.1503(7) 0.099(8) Uani 0.360(16) 1 d D . P C 2
H15E H 1.086694 0.167956 0.161210 0.119 Uiso 0.360(16) 1 calc R U P C 2
H15F H 1.146988 0.218644 0.133887 0.119 Uiso 0.360(16) 1 calc R U P C 2
C16S C 1.1073(7) 0.2796(7) 0.1773(3) 0.107(3) Uani 1 1 d D . . . .
H16C H 1.148981 0.293417 0.196714 0.129 Uiso 0.640(16) 1 calc R U P C 1
H16D H 1.083937 0.225869 0.182754 0.129 Uiso 0.640(16) 1 calc R U P C 1
H16E H 1.162465 0.307138 0.173527 0.129 Uiso 0.360(16) 1 calc R U P C 2
H16F H 1.108986 0.253490 0.201699 0.129 Uiso 0.360(16) 1 calc R U 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
O1A C1A 1.378(4) . ?
O1A C9A 1.425(4) . ?
O2A C9A 1.392(4) . ?
O3A C11A 1.413(4) . ?
O4A C21A 1.241(4) . ?
O5A C51A 1.234(5) . ?
N1A C21A 1.340(4) . ?
N1A C12A 1.485(4) . ?
N2A C51A 1.345(5) . ?
N2A C8A 1.466(4) . ?
C1A C6A 1.346(5) . ?
C1A C2A 1.501(5) . ?
C2A C3A 1.533(5) . ?
C3A C4A 1.522(5) . ?
C4A C5A 1.541(4) . ?
C5A C6A 1.529(4) . ?
C5A C12A 1.570(4) . ?
C6A C7A 1.480(4) . ?
C7A C31A 1.346(5) . ?
C7A C8A 1.535(4) . ?
C8A C9A 1.537(4) . ?
C8A C41A 1.554(5) . ?
Cl1A C17A 1.743(4) . ?
Cl2A C45A 1.738(5) . ?
C11A C12A 1.544(4) . ?
C12A C13A 1.552(4) . ?
C13A C14A 1.515(4) . ?
C14A C19A 1.396(5) . ?
C14A C15A 1.399(5) . ?
C15A C16A 1.387(5) . ?
C16A C17A 1.375(6) . ?
C17A C18A 1.378(6) . ?
C18A C19A 1.390(6) . ?
C21A C22A 1.504(4) . ?
C22A C23A 1.393(5) . ?
C22A C27A 1.395(5) . ?
C23A C24A 1.389(6) . ?
C24A C25A 1.381(7) . ?
C25A C26A 1.384(6) . ?
C26A C27A 1.395(5) . ?
C31A C32A 1.482(5) . ?
C32A C37A 1.379(6) . ?
C32A C33A 1.391(5) . ?
C33A C34A 1.380(6) . ?
C34A C35A 1.376(8) . ?
C35A C36A 1.370(8) . ?
C36A C37A 1.397(6) . ?
C41A C42A 1.512(5) . ?
C42A C43A 1.390(6) . ?
C42A C47A 1.393(6) . ?
C43A C44A 1.398(7) . ?
C44A C45A 1.372(9) . ?
C45A C46A 1.390(9) . ?
C46A C47A 1.386(6) . ?
C51A C52A 1.501(6) . ?
C52A C53A 1.378(8) . ?
C52A C57A 1.400(7) . ?
C53A C54A 1.391(9) . ?
C54A C55A 1.389(13) . ?
C55A C56A 1.361(14) . ?
C56A C57A 1.389(11) . ?
O1B C1B 1.376(4) . ?
O1B C9B 1.426(4) . ?
O2B C9B 1.375(5) . ?
O3B C11B 1.417(4) . ?
O4B C21B 1.231(5) . ?
O5B C51B 1.237(5) . ?
N1B C21B 1.342(5) . ?
N1B C12B 1.484(4) . ?
N2B C51B 1.343(4) . ?
N2B C8B 1.466(4) . ?
C1B C6B 1.347(5) . ?
C1B C2B 1.497(4) . ?
C2B C3BX 1.498(6) . ?
C2B C3BY 1.553(17) . ?
C3BX C4B 1.534(6) . ?
C3BY C4B 1.437(16) . ?
C4B C5B 1.538(4) . ?
C5B C6B 1.531(4) . ?
C5B C12B 1.567(4) . ?
C6B C7B 1.486(4) . ?
C7B C31B 1.340(5) . ?
C7B C8B 1.527(4) . ?
C8B C9B 1.540(4) . ?
C8B C41B 1.556(5) . ?
Cl1B C17B 1.734(5) . ?
Cl2B C45B 1.739(5) . ?
C11B C12B 1.549(4) . ?
C12B C13B 1.553(4) . ?
C13B C14B 1.522(5) . ?
C14B C15B 1.380(6) . ?
C14B C19B 1.393(6) . ?
C15B C16B 1.389(6) . ?
C16B C17B 1.385(7) . ?
C17B C18B 1.369(8) . ?
C18B C19B 1.389(7) . ?
C21B C22B 1.495(5) . ?
C22B C27B 1.363(7) . ?
C22B C23B 1.381(7) . ?
C23B C24B 1.363(11) . ?
C24B C25B 1.360(14) . ?
C25B C26B 1.339(12) . ?
C26B C27B 1.381(8) . ?
C31B C32B 1.472(5) . ?
C32B C37B 1.396(5) . ?
C32B C33B 1.398(5) . ?
C33B C34B 1.386(6) . ?
C34B C35B 1.377(8) . ?
C35B C36B 1.383(8) . ?
C36B C37B 1.385(6) . ?
C41B C42B 1.502(5) . ?
C42B C43B 1.396(5) . ?
C42B C47B 1.398(6) . ?
C43B C44B 1.392(6) . ?
C44B C45B 1.361(8) . ?
C45B C46B 1.401(8) . ?
C46B C47B 1.383(7) . ?
C51B C52B 1.491(5) . ?
C52B C57B 1.389(5) . ?
C52B C53B 1.400(5) . ?
C53B C54B 1.387(6) . ?
C54B C55B 1.392(7) . ?
C55B C56B 1.376(7) . ?
C56B C57B 1.381(6) . ?
O1S C4SX 1.387(10) . ?
O1S C1S 1.420(7) . ?
O1S C4SY 1.426(18) . ?
O2S C6S 1.316(12) . ?
O2S C5S 1.331(12) . ?
O3S C10S 1.386(15) . ?
O3S C9S 1.423(15) . ?
O4S C13S 1.436(12) . ?
O4S C16S 1.438(12) . ?
C1S C2SY 1.438(18) . ?
C1S C2SX 1.511(12) . ?
C2SX C3SX 1.606(12) . ?
C3SX C4SX 1.551(12) . ?
C2SY C3SY 1.83(2) . ?
C3SY C4SY 1.58(2) . ?
C5S C8S 1.431(12) . ?
C6S C7S 1.492(14) . ?
C7S C8S 1.503(13) . ?
C9S C12S 1.433(15) . ?
C10S C11S 1.468(14) . ?
C11S C12S 1.485(19) . ?
C13S C14Y 1.383(19) . ?
C13S C14X 1.398(16) . ?
C14X C15X 1.50(2) . ?
C15X C16S 1.424(14) . ?
C14Y C15Y 1.54(4) . ?
C15Y C16S 1.40(2) . ?

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
C1A O1A C9A 118.8(3) . . ?
C21A N1A C12A 132.9(3) . . ?
C51A N2A C8A 128.2(3) . . ?
C6A C1A O1A 124.1(3) . . ?
C6A C1A C2A 127.1(3) . . ?
O1A C1A C2A 108.8(3) . . ?
C1A C2A C3A 114.7(3) . . ?
C4A C3A C2A 112.6(3) . . ?
C3A C4A C5A 113.9(3) . . ?
C6A C5A C4A 107.5(2) . . ?
C6A C5A C12A 113.4(2) . . ?
C4A C5A C12A 115.6(3) . . ?
C1A C6A C7A 118.4(3) . . ?
C1A C6A C5A 117.7(3) . . ?
C7A C6A C5A 123.9(3) . . ?
C31A C7A C6A 125.7(3) . . ?
C31A C7A C8A 121.4(3) . . ?
C6A C7A C8A 112.8(3) . . ?
N2A C8A C7A 113.8(3) . . ?
N2A C8A C9A 103.8(2) . . ?
C7A C8A C9A 106.0(3) . . ?
N2A C8A C41A 112.3(3) . . ?
C7A C8A C41A 110.2(3) . . ?
C9A C8A C41A 110.4(3) . . ?
O2A C9A O1A 111.4(3) . . ?
O2A C9A C8A 108.0(3) . . ?
O1A C9A C8A 111.4(2) . . ?
O3A C11A C12A 112.6(3) . . ?
N1A C12A C11A 104.9(2) . . ?
N1A C12A C13A 110.8(2) . . ?
C11A C12A C13A 108.8(2) . . ?
N1A C12A C5A 110.4(2) . . ?
C11A C12A C5A 108.6(2) . . ?
C13A C12A C5A 112.9(2) . . ?
C14A C13A C12A 114.6(3) . . ?
C19A C14A C15A 117.4(3) . . ?
C19A C14A C13A 123.4(3) . . ?
C15A C14A C13A 119.2(3) . . ?
C16A C15A C14A 121.6(3) . . ?
C17A C16A C15A 119.4(4) . . ?
C16A C17A C18A 120.8(4) . . ?
C16A C17A Cl1A 119.3(3) . . ?
C18A C17A Cl1A 120.0(3) . . ?
C17A C18A C19A 119.6(4) . . ?
C18A C19A C14A 121.2(3) . . ?
O4A C21A N1A 123.8(3) . . ?
O4A C21A C22A 119.8(3) . . ?
N1A C21A C22A 116.4(3) . . ?
C23A C22A C27A 119.3(3) . . ?
C23A C22A C21A 117.0(3) . . ?
C27A C22A C21A 123.6(3) . . ?
C24A C23A C22A 120.1(4) . . ?
C25A C24A C23A 120.3(4) . . ?
C24A C25A C26A 120.3(4) . . ?
C25A C26A C27A 119.7(4) . . ?
C26A C27A C22A 120.3(4) . . ?
C7A C31A C32A 128.6(3) . . ?
C37A C32A C33A 118.6(4) . . ?
C37A C32A C31A 120.7(3) . . ?
C33A C32A C31A 120.7(3) . . ?
C34A C33A C32A 120.6(4) . . ?
C35A C34A C33A 120.5(4) . . ?
C36A C35A C34A 119.4(4) . . ?
C35A C36A C37A 120.5(5) . . ?
C32A C37A C36A 120.3(4) . . ?
C42A C41A C8A 117.0(3) . . ?
C43A C42A C47A 118.3(4) . . ?
C43A C42A C41A 121.5(4) . . ?
C47A C42A C41A 120.1(3) . . ?
C42A C43A C44A 120.7(5) . . ?
C45A C44A C43A 119.2(5) . . ?
C44A C45A C46A 121.9(4) . . ?
C44A C45A Cl2A 119.2(4) . . ?
C46A C45A Cl2A 118.9(5) . . ?
C47A C46A C45A 118.0(5) . . ?
C46A C47A C42A 122.0(4) . . ?
O5A C51A N2A 123.8(4) . . ?
O5A C51A C52A 121.5(4) . . ?
N2A C51A C52A 114.6(4) . . ?
C53A C52A C57A 119.4(5) . . ?
C53A C52A C51A 123.3(4) . . ?
C57A C52A C51A 117.3(5) . . ?
C52A C53A C54A 120.7(6) . . ?
C55A C54A C53A 119.0(8) . . ?
C56A C55A C54A 121.0(7) . . ?
C55A C56A C57A 120.1(7) . . ?
C56A C57A C52A 119.8(7) . . ?
C1B O1B C9B 116.7(3) . . ?
C21B N1B C12B 132.4(3) . . ?
C51B N2B C8B 125.2(3) . . ?
C6B C1B O1B 124.1(3) . . ?
C6B C1B C2B 127.2(3) . . ?
O1B C1B C2B 108.7(3) . . ?
C1B C2B C3BX 115.2(3) . . ?
C1B C2B C3BY 104.8(8) . . ?
C2B C3BX C4B 111.9(4) . . ?
C4B C3BY C2B 114.3(13) . . ?
C3BY C4B C5B 122.6(8) . . ?
C3BX C4B C5B 115.1(3) . . ?
C6B C5B C4B 109.4(3) . . ?
C6B C5B C12B 114.0(3) . . ?
C4B C5B C12B 115.8(3) . . ?
C1B C6B C7B 118.2(3) . . ?
C1B C6B C5B 119.0(3) . . ?
C7B C6B C5B 122.8(3) . . ?
C31B C7B C6B 126.1(3) . . ?
C31B C7B C8B 121.5(3) . . ?
C6B C7B C8B 111.9(3) . . ?
N2B C8B C7B 114.7(3) . . ?
N2B C8B C9B 104.9(3) . . ?
C7B C8B C9B 103.1(3) . . ?
N2B C8B C41B 110.7(3) . . ?
C7B C8B C41B 112.3(3) . . ?
C9B C8B C41B 110.5(3) . . ?
O2B C9B O1B 111.4(3) . . ?
O2B C9B C8B 108.3(3) . . ?
O1B C9B C8B 110.0(3) . . ?
O3B C11B C12B 113.0(3) . . ?
N1B C12B C11B 103.8(3) . . ?
N1B C12B C13B 110.3(3) . . ?
C11B C12B C13B 108.9(3) . . ?
N1B C12B C5B 112.2(3) . . ?
C11B C12B C5B 108.9(3) . . ?
C13B C12B C5B 112.3(3) . . ?
C14B C13B C12B 114.8(3) . . ?
C15B C14B C19B 117.3(4) . . ?
C15B C14B C13B 121.3(3) . . ?
C19B C14B C13B 121.3(4) . . ?
C14B C15B C16B 121.9(4) . . ?
C17B C16B C15B 118.9(5) . . ?
C18B C17B C16B 120.9(4) . . ?
C18B C17B Cl1B 119.1(4) . . ?
C16B C17B Cl1B 119.9(4) . . ?
C17B C18B C19B 119.0(4) . . ?
C18B C19B C14B 121.9(4) . . ?
O4B C21B N1B 124.6(4) . . ?
O4B C21B C22B 119.3(4) . . ?
N1B C21B C22B 115.9(3) . . ?
C27B C22B C23B 116.9(5) . . ?
C27B C22B C21B 124.7(4) . . ?
C23B C22B C21B 118.3(5) . . ?
C24B C23B C22B 121.3(7) . . ?
C25B C24B C23B 120.4(7) . . ?
C26B C25B C24B 119.4(6) . . ?
C25B C26B C27B 120.6(7) . . ?
C22B C27B C26B 121.2(6) . . ?
C7B C31B C32B 127.9(3) . . ?
C37B C32B C33B 118.8(4) . . ?
C37B C32B C31B 120.8(3) . . ?
C33B C32B C31B 120.3(3) . . ?
C34B C33B C32B 120.1(4) . . ?
C35B C34B C33B 120.5(4) . . ?
C34B C35B C36B 120.0(4) . . ?
C35B C36B C37B 120.0(4) . . ?
C36B C37B C32B 120.5(4) . . ?
C42B C41B C8B 116.1(3) . . ?
C43B C42B C47B 117.3(4) . . ?
C43B C42B C41B 120.7(4) . . ?
C47B C42B C41B 122.0(3) . . ?
C44B C43B C42B 122.1(4) . . ?
C45B C44B C43B 119.0(4) . . ?
C44B C45B C46B 121.0(4) . . ?
C44B C45B Cl2B 119.3(4) . . ?
C46B C45B Cl2B 119.7(4) . . ?
C47B C46B C45B 119.2(5) . . ?
C46B C47B C42B 121.3(4) . . ?
O5B C51B N2B 123.9(3) . . ?
O5B C51B C52B 120.6(3) . . ?
N2B C51B C52B 115.4(3) . . ?
C57B C52B C53B 119.3(3) . . ?
C57B C52B C51B 119.0(3) . . ?
C53B C52B C51B 121.6(3) . . ?
C54B C53B C52B 119.8(4) . . ?
C53B C54B C55B 119.9(4) . . ?
C56B C55B C54B 120.4(4) . . ?
C55B C56B C57B 119.8(4) . . ?
C56B C57B C52B 120.8(4) . . ?
C4SX O1S C1S 109.9(6) . . ?
C1S O1S C4SY 106.2(10) . . ?
C6S O2S C5S 106.8(7) . . ?
C10S O3S C9S 106.8(8) . . ?
C13S O4S C16S 101.7(8) . . ?
O1S C1S C2SY 104.8(9) . . ?
O1S C1S C2SX 109.6(6) . . ?
C1S C2SX C3SX 99.2(7) . . ?
C4SX C3SX C2SX 99.5(7) . . ?
O1S C4SX C3SX 107.5(8) . . ?
C1S C2SY C3SY 91.7(14) . . ?
C4SY C3SY C2SY 79.7(14) . . ?
O1S C4SY C3SY 99.4(16) . . ?
O2S C5S C8S 110.3(7) . . ?
O2S C6S C7S 110.7(7) . . ?
C6S C7S C8S 101.2(7) . . ?
C5S C8S C7S 102.7(8) . . ?
O3S C9S C12S 107.4(12) . . ?
O3S C10S C11S 108.0(10) . . ?
C10S C11S C12S 105.4(10) . . ?
C9S C12S C11S 104.8(11) . . ?
C14Y C13S O4S 106.9(16) . . ?
C14X C13S O4S 105.5(11) . . ?
C13S C14X C15X 107.4(12) . . ?
C16S C15X C14X 102.3(11) . . ?
C13S C14Y C15Y 104.7(18) . . ?
C16S C15Y C14Y 102.2(17) . . ?
C15Y C16S O4S 111.9(14) . . ?
C15X C16S O4S 108.9(10) . . ?

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
C9A O1A C1A C6A 8.5(5) . . . . ?
C9A O1A C1A C2A -171.5(3) . . . . ?
C6A C1A C2A C3A -10.0(5) . . . . ?
O1A C1A C2A C3A 170.1(3) . . . . ?
C1A C2A C3A C4A -12.4(4) . . . . ?
C2A C3A C4A C5A 47.8(4) . . . . ?
C3A C4A C5A C6A -59.8(3) . . . . ?
C3A C4A C5A C12A 68.0(3) . . . . ?
O1A C1A C6A C7A -2.9(5) . . . . ?
C2A C1A C6A C7A 177.2(3) . . . . ?
O1A C1A C6A C5A 176.1(3) . . . . ?
C2A C1A C6A C5A -3.9(5) . . . . ?
C4A C5A C6A C1A 37.2(4) . . . . ?
C12A C5A C6A C1A -91.9(3) . . . . ?
C4A C5A C6A C7A -143.9(3) . . . . ?
C12A C5A C6A C7A 87.1(3) . . . . ?
C1A C6A C7A C31A -149.1(3) . . . . ?
C5A C6A C7A C31A 32.0(5) . . . . ?
C1A C6A C7A C8A 27.1(4) . . . . ?
C5A C6A C7A C8A -151.8(3) . . . . ?
C51A N2A C8A C7A -78.0(5) . . . . ?
C51A N2A C8A C9A 167.3(4) . . . . ?
C51A N2A C8A C41A 48.1(5) . . . . ?
C31A C7A C8A N2A 10.4(4) . . . . ?
C6A C7A C8A N2A -166.1(3) . . . . ?
C31A C7A C8A C9A 123.8(3) . . . . ?
C6A C7A C8A C9A -52.7(3) . . . . ?
C31A C7A C8A C41A -116.8(3) . . . . ?
C6A C7A C8A C41A 66.8(3) . . . . ?
C1A O1A C9A O2A 83.2(3) . . . . ?
C1A O1A C9A C8A -37.5(4) . . . . ?
N2A C8A C9A O2A 55.3(3) . . . . ?
C7A C8A C9A O2A -64.8(3) . . . . ?
C41A C8A C9A O2A 175.8(3) . . . . ?
N2A C8A C9A O1A 178.0(3) . . . . ?
C7A C8A C9A O1A 57.8(3) . . . . ?
C41A C8A C9A O1A -61.5(3) . . . . ?
C21A N1A C12A C11A -131.3(3) . . . . ?
C21A N1A C12A C13A -14.0(5) . . . . ?
C21A N1A C12A C5A 111.8(4) . . . . ?
O3A C11A C12A N1A 65.7(3) . . . . ?
O3A C11A C12A C13A -52.9(3) . . . . ?
O3A C11A C12A C5A -176.2(2) . . . . ?
C6A C5A C12A N1A 48.3(3) . . . . ?
C4A C5A C12A N1A -76.4(3) . . . . ?
C6A C5A C12A C11A -66.2(3) . . . . ?
C4A C5A C12A C11A 169.0(3) . . . . ?
C6A C5A C12A C13A 173.0(3) . . . . ?
C4A C5A C12A C13A 48.2(3) . . . . ?
N1A C12A C13A C14A -166.0(3) . . . . ?
C11A C12A C13A C14A -51.1(4) . . . . ?
C5A C12A C13A C14A 69.6(3) . . . . ?
C12A C13A C14A C19A -83.7(4) . . . . ?
C12A C13A C14A C15A 98.8(4) . . . . ?
C19A C14A C15A C16A 0.3(5) . . . . ?
C13A C14A C15A C16A 177.9(3) . . . . ?
C14A C15A C16A C17A 0.5(6) . . . . ?
C15A C16A C17A C18A -0.6(6) . . . . ?
C15A C16A C17A Cl1A 178.8(3) . . . . ?
C16A C17A C18A C19A 0.0(6) . . . . ?
Cl1A C17A C18A C19A -179.4(3) . . . . ?
C17A C18A C19A C14A 0.8(7) . . . . ?
C15A C14A C19A C18A -0.9(6) . . . . ?
C13A C14A C19A C18A -178.4(4) . . . . ?
C12A N1A C21A O4A -6.6(5) . . . . ?
C12A N1A C21A C22A 174.6(3) . . . . ?
O4A C21A C22A C23A -11.5(4) . . . . ?
N1A C21A C22A C23A 167.4(3) . . . . ?
O4A C21A C22A C27A 165.4(3) . . . . ?
N1A C21A C22A C27A -15.7(5) . . . . ?
C27A C22A C23A C24A -0.3(5) . . . . ?
C21A C22A C23A C24A 176.7(3) . . . . ?
C22A C23A C24A C25A 0.4(6) . . . . ?
C23A C24A C25A C26A -0.3(7) . . . . ?
C24A C25A C26A C27A 0.0(7) . . . . ?
C25A C26A C27A C22A 0.1(6) . . . . ?
C23A C22A C27A C26A 0.1(5) . . . . ?
C21A C22A C27A C26A -176.8(3) . . . . ?
C6A C7A C31A C32A 7.0(5) . . . . ?
C8A C7A C31A C32A -169.0(3) . . . . ?
C7A C31A C32A C37A -129.8(4) . . . . ?
C7A C31A C32A C33A 52.3(5) . . . . ?
C37A C32A C33A C34A 0.7(6) . . . . ?
C31A C32A C33A C34A 178.6(4) . . . . ?
C32A C33A C34A C35A 0.2(7) . . . . ?
C33A C34A C35A C36A -0.2(7) . . . . ?
C34A C35A C36A C37A -0.6(8) . . . . ?
C33A C32A C37A C36A -1.6(7) . . . . ?
C31A C32A C37A C36A -179.5(4) . . . . ?
C35A C36A C37A C32A 1.5(8) . . . . ?
N2A C8A C41A C42A 65.0(4) . . . . ?
C7A C8A C41A C42A -167.0(3) . . . . ?
C9A C8A C41A C42A -50.2(4) . . . . ?
C8A C41A C42A C43A -90.8(4) . . . . ?
C8A C41A C42A C47A 92.7(4) . . . . ?
C47A C42A C43A C44A 0.6(6) . . . . ?
C41A C42A C43A C44A -175.9(4) . . . . ?
C42A C43A C44A C45A -0.1(7) . . . . ?
C43A C44A C45A C46A -0.3(8) . . . . ?
C43A C44A C45A Cl2A 177.3(4) . . . . ?
C44A C45A C46A C47A 0.1(8) . . . . ?
Cl2A C45A C46A C47A -177.4(4) . . . . ?
C45A C46A C47A C42A 0.4(7) . . . . ?
C43A C42A C47A C46A -0.8(6) . . . . ?
C41A C42A C47A C46A 175.8(4) . . . . ?
C8A N2A C51A O5A -5.2(7) . . . . ?
C8A N2A C51A C52A 172.8(4) . . . . ?
O5A C51A C52A C53A -139.5(6) . . . . ?
N2A C51A C52A C53A 42.5(7) . . . . ?
O5A C51A C52A C57A 42.2(7) . . . . ?
N2A C51A C52A C57A -135.8(5) . . . . ?
C57A C52A C53A C54A -1.3(10) . . . . ?
C51A C52A C53A C54A -179.5(7) . . . . ?
C52A C53A C54A C55A 2.1(13) . . . . ?
C53A C54A C55A C56A -0.9(16) . . . . ?
C54A C55A C56A C57A -1.0(16) . . . . ?
C55A C56A C57A C52A 1.8(13) . . . . ?
C53A C52A C57A C56A -0.6(10) . . . . ?
C51A C52A C57A C56A 177.7(6) . . . . ?
C9B O1B C1B C6B 13.2(5) . . . . ?
C9B O1B C1B C2B -164.1(3) . . . . ?
C6B C1B C2B C3BX 5.1(7) . . . . ?
O1B C1B C2B C3BX -177.7(4) . . . . ?
C6B C1B C2B C3BY -33.3(11) . . . . ?
O1B C1B C2B C3BY 143.9(10) . . . . ?
C1B C2B C3BX C4B -26.6(6) . . . . ?
C1B C2B C3BY C4B 49.8(18) . . . . ?
C2B C3BY C4B C5B -32(2) . . . . ?
C2B C3BX C4B C5B 51.7(5) . . . . ?
C3BY C4B C5B C6B -8.3(13) . . . . ?
C3BX C4B C5B C6B -51.5(4) . . . . ?
C3BY C4B C5B C12B 122.1(13) . . . . ?
C3BX C4B C5B C12B 78.9(4) . . . . ?
O1B C1B C6B C7B -4.3(5) . . . . ?
C2B C1B C6B C7B 172.4(4) . . . . ?
O1B C1B C6B C5B 177.0(3) . . . . ?
C2B C1B C6B C5B -6.2(6) . . . . ?
C4B C5B C6B C1B 28.2(4) . . . . ?
C12B C5B C6B C1B -103.2(4) . . . . ?
C4B C5B C6B C7B -150.4(3) . . . . ?
C12B C5B C6B C7B 78.2(4) . . . . ?
C1B C6B C7B C31B -143.2(4) . . . . ?
C5B C6B C7B C31B 35.4(5) . . . . ?
C1B C6B C7B C8B 28.7(4) . . . . ?
C5B C6B C7B C8B -152.8(3) . . . . ?
C51B N2B C8B C7B -74.4(4) . . . . ?
C51B N2B C8B C9B 173.2(3) . . . . ?
C51B N2B C8B C41B 54.0(4) . . . . ?
C31B C7B C8B N2B 2.5(4) . . . . ?
C6B C7B C8B N2B -169.8(3) . . . . ?
C31B C7B C8B C9B 116.0(3) . . . . ?
C6B C7B C8B C9B -56.4(3) . . . . ?
C31B C7B C8B C41B -125.0(3) . . . . ?
C6B C7B C8B C41B 62.6(3) . . . . ?
C1B O1B C9B O2B 74.9(4) . . . . ?
C1B O1B C9B C8B -45.2(4) . . . . ?
N2B C8B C9B O2B 63.6(3) . . . . ?
C7B C8B C9B O2B -56.8(3) . . . . ?
C41B C8B C9B O2B -177.0(3) . . . . ?
N2B C8B C9B O1B -174.4(3) . . . . ?
C7B C8B C9B O1B 65.2(3) . . . . ?
C41B C8B C9B O1B -55.0(4) . . . . ?
C21B N1B C12B C11B -145.7(4) . . . . ?
C21B N1B C12B C13B -29.3(5) . . . . ?
C21B N1B C12B C5B 96.9(4) . . . . ?
O3B C11B C12B N1B 70.3(3) . . . . ?
O3B C11B C12B C13B -47.2(4) . . . . ?
O3B C11B C12B C5B -170.0(3) . . . . ?
C6B C5B C12B N1B 52.7(4) . . . . ?
C4B C5B C12B N1B -75.5(4) . . . . ?
C6B C5B C12B C11B -61.7(3) . . . . ?
C4B C5B C12B C11B 170.1(3) . . . . ?
C6B C5B C12B C13B 177.7(3) . . . . ?
C4B C5B C12B C13B 49.5(4) . . . . ?
N1B C12B C13B C14B -172.3(3) . . . . ?
C11B C12B C13B C14B -59.0(4) . . . . ?
C5B C12B C13B C14B 61.6(4) . . . . ?
C12B C13B C14B C15B -102.0(4) . . . . ?
C12B C13B C14B C19B 80.9(5) . . . . ?
C19B C14B C15B C16B -3.0(7) . . . . ?
C13B C14B C15B C16B 179.7(4) . . . . ?
C14B C15B C16B C17B 0.8(8) . . . . ?
C15B C16B C17B C18B 2.0(8) . . . . ?
C15B C16B C17B Cl1B -176.4(4) . . . . ?
C16B C17B C18B C19B -2.3(8) . . . . ?
Cl1B C17B C18B C19B 176.1(4) . . . . ?
C17B C18B C19B C14B -0.1(8) . . . . ?
C15B C14B C19B C18B 2.7(7) . . . . ?
C13B C14B C19B C18B 179.9(4) . . . . ?
C12B N1B C21B O4B 4.1(7) . . . . ?
C12B N1B C21B C22B 179.4(3) . . . . ?
O4B C21B C22B C27B -162.8(5) . . . . ?
N1B C21B C22B C27B 21.6(7) . . . . ?
O4B C21B C22B C23B 22.0(7) . . . . ?
N1B C21B C22B C23B -153.5(5) . . . . ?
C27B C22B C23B C24B 4.9(12) . . . . ?
C21B C22B C23B C24B -179.5(8) . . . . ?
C22B C23B C24B C25B -1.4(17) . . . . ?
C23B C24B C25B C26B -1.1(18) . . . . ?
C24B C25B C26B C27B 0.0(16) . . . . ?
C23B C22B C27B C26B -6.0(10) . . . . ?
C21B C22B C27B C26B 178.8(6) . . . . ?
C25B C26B C27B C22B 3.7(13) . . . . ?
C6B C7B C31B C32B 7.6(6) . . . . ?
C8B C7B C31B C32B -163.6(3) . . . . ?
C7B C31B C32B C37B 50.4(5) . . . . ?
C7B C31B C32B C33B -132.7(4) . . . . ?
C37B C32B C33B C34B -1.3(6) . . . . ?
C31B C32B C33B C34B -178.3(4) . . . . ?
C32B C33B C34B C35B 1.4(7) . . . . ?
C33B C34B C35B C36B -0.6(8) . . . . ?
C34B C35B C36B C37B -0.3(8) . . . . ?
C35B C36B C37B C32B 0.3(7) . . . . ?
C33B C32B C37B C36B 0.5(6) . . . . ?
C31B C32B C37B C36B 177.5(4) . . . . ?
N2B C8B C41B C42B 66.4(4) . . . . ?
C7B C8B C41B C42B -163.9(3) . . . . ?
C9B C8B C41B C42B -49.3(4) . . . . ?
C8B C41B C42B C43B 100.1(4) . . . . ?
C8B C41B C42B C47B -81.5(4) . . . . ?
C47B C42B C43B C44B 0.7(6) . . . . ?
C41B C42B C43B C44B 179.2(4) . . . . ?
C42B C43B C44B C45B 0.7(7) . . . . ?
C43B C44B C45B C46B -1.8(8) . . . . ?
C43B C44B C45B Cl2B 177.6(4) . . . . ?
C44B C45B C46B C47B 1.6(8) . . . . ?
Cl2B C45B C46B C47B -177.8(4) . . . . ?
C45B C46B C47B C42B -0.1(8) . . . . ?
C43B C42B C47B C46B -0.9(6) . . . . ?
C41B C42B C47B C46B -179.4(4) . . . . ?
C8B N2B C51B O5B 3.8(5) . . . . ?
C8B N2B C51B C52B -175.5(3) . . . . ?
O5B C51B C52B C57B 38.6(5) . . . . ?
N2B C51B C52B C57B -142.1(3) . . . . ?
O5B C51B C52B C53B -138.8(4) . . . . ?
N2B C51B C52B C53B 40.5(5) . . . . ?
C57B C52B C53B C54B -0.4(6) . . . . ?
C51B C52B C53B C54B 177.0(4) . . . . ?
C52B C53B C54B C55B 1.5(7) . . . . ?
C53B C54B C55B C56B -1.4(8) . . . . ?
C54B C55B C56B C57B 0.1(7) . . . . ?
C55B C56B C57B C52B 1.0(6) . . . . ?
C53B C52B C57B C56B -0.9(6) . . . . ?
C51B C52B C57B C56B -178.3(3) . . . . ?
C4SY O1S C1S C2SY -7.5(18) . . . . ?
C4SX O1S C1S C2SX 8.9(10) . . . . ?
O1S C1S C2SX C3SX -28.7(10) . . . . ?
C1S C2SX C3SX C4SX 35.4(12) . . . . ?
C1S O1S C4SX C3SX 16.6(13) . . . . ?
C2SX C3SX C4SX O1S -33.1(14) . . . . ?
O1S C1S C2SY C3SY 46.9(14) . . . . ?
C1S C2SY C3SY C4SY -65.7(17) . . . . ?
C1S O1S C4SY C3SY -45(2) . . . . ?
C2SY C3SY C4SY O1S 63.1(17) . . . . ?
C6S O2S C5S C8S 30.7(13) . . . . ?
C5S O2S C6S C7S -22.4(14) . . . . ?
O2S C6S C7S C8S 6.2(15) . . . . ?
O2S C5S C8S C7S -25.7(12) . . . . ?
C6S C7S C8S C5S 11.0(13) . . . . ?
C10S O3S C9S C12S 28.6(14) . . . . ?
C9S O3S C10S C11S -21.8(13) . . . . ?
O3S C10S C11S C12S 7.1(15) . . . . ?
O3S C9S C12S C11S -23.4(16) . . . . ?
C10S C11S C12S C9S 10.0(17) . . . . ?
C16S O4S C13S C14Y 35.6(18) . . . . ?
C16S O4S C13S C14X -37.5(16) . . . . ?
O4S C13S C14X C15X 28(2) . . . . ?
C13S C14X C15X C16S -6(2) . . . . ?
O4S C13S C14Y C15Y -34(3) . . . . ?
C13S C14Y C15Y C16S 18(3) . . . . ?
C14Y C15Y C16S O4S 4(2) . . . . ?
C14X C15X C16S O4S -17.8(17) . . . . ?
C13S O4S C16S C15Y -23.9(17) . . . . ?
C13S O4S C16S C15X 34.5(13) . . . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.063



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, PE'
