# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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_d61
_database_code_depnum_ccdc_archive 'CCDC 2042217'
loop_
_audit_author_name
_audit_author_address
'Heng Liu'
;CIAC
China
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H49 Cl2 Na O6'
_chemical_formula_weight         767.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6802(7)
_cell_length_b                   11.1157(8)
_cell_length_c                   19.9995(15)
_cell_angle_alpha                74.6200(10)
_cell_angle_beta                 88.9180(10)
_cell_angle_gamma                78.973(2)
_cell_volume                     2035.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    191(2)
_cell_measurement_reflns_used    8130
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      26.39

_exptl_crystal_description       strip
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9559
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      191(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11705
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         26.39
_reflns_number_total             8130
_reflns_number_gt                4584
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1320P)²+1.5352P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8130
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.2782
_refine_ls_wR_factor_gt          0.2331
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.40185(15) 0.55632(14) 0.24306(8) 0.0370(4) Uani 1 1 d . . .
Cl1 Cl 0.8347(3) 0.2445(3) 0.3519(2) 0.1927(15) Uani 1 1 d . . .
Cl2 Cl 0.7442(2) 0.4146(2) 0.43711(10) 0.1150(7) Uani 1 1 d . . .
O1 O 0.5826(3) 0.6413(2) 0.25186(12) 0.0332(6) Uani 1 1 d . . .
O2 O 0.2791(7) 0.5358(7) 0.3485(3) 0.174(3) Uani 1 1 d . . .
O3 O 0.4651(4) 0.3443(4) 0.3163(3) 0.0993(15) Uani 1 1 d . . .
O4 O 0.1706(4) 0.6785(5) 0.2269(3) 0.1146(18) Uani 1 1 d . . .
O5 O 0.4169(4) 0.3940(4) 0.1779(3) 0.0899(14) Uani 1 1 d . . .
O6 O 0.3135(5) 0.6397(5) 0.1208(2) 0.0920(14) Uani 1 1 d . . .
C1 C 0.6450(3) 0.7381(3) 0.23366(18) 0.0266(7) Uani 1 1 d . . .
C2 C 0.6552(4) 0.8170(3) 0.27889(17) 0.0286(8) Uani 1 1 d . . .
C3 C 0.7239(4) 0.9194(3) 0.25844(19) 0.0316(8) Uani 1 1 d . . .
H3A H 0.7307 0.9690 0.2899 0.038 Uiso 1 1 calc R . .
C4 C 0.7831(4) 0.9521(3) 0.19379(19) 0.0314(8) Uani 1 1 d . . .
C5 C 0.7728(4) 0.8763(3) 0.14946(18) 0.0311(8) Uani 1 1 d . . .
H5A H 0.8122 0.8967 0.1050 0.037 Uiso 1 1 calc R . .
C6 C 0.7075(3) 0.7723(3) 0.16759(17) 0.0272(7) Uani 1 1 d . . .
C7 C 0.6974(4) 0.6897(3) 0.11817(17) 0.0299(8) Uani 1 1 d . . .
H7A H 0.6107 0.6533 0.1310 0.036 Uiso 1 1 calc R . .
C8 C 0.8183(4) 0.5756(3) 0.12741(18) 0.0295(8) Uani 1 1 d . . .
C9 C 0.9103(5) 0.5369(4) 0.1838(2) 0.0545(12) Uani 1 1 d . . .
H9A H 0.9006 0.5840 0.2174 0.065 Uiso 1 1 calc R . .
C10 C 1.0172(6) 0.4305(5) 0.1927(3) 0.0720(16) Uani 1 1 d . . .
H10A H 1.0793 0.4057 0.2322 0.086 Uiso 1 1 calc R . .
C11 C 1.0337(5) 0.3609(4) 0.1448(3) 0.0567(12) Uani 1 1 d . . .
H11A H 1.1074 0.2886 0.1504 0.068 Uiso 1 1 calc R . .
C12 C 0.9416(5) 0.3978(4) 0.0885(3) 0.0568(12) Uani 1 1 d . . .
H12A H 0.9510 0.3501 0.0551 0.068 Uiso 1 1 calc R . .
C13 C 0.8361(5) 0.5030(4) 0.0801(2) 0.0490(11) Uani 1 1 d . . .
H13A H 0.7736 0.5268 0.0407 0.059 Uiso 1 1 calc R . .
C14 C 0.6718(4) 0.7683(4) 0.04333(19) 0.0376(9) Uani 1 1 d . . .
C15 C 0.7798(5) 0.8036(4) -0.0001(2) 0.0529(12) Uani 1 1 d . . .
H15A H 0.8750 0.7738 0.0161 0.064 Uiso 1 1 calc R . .
C16 C 0.7494(8) 0.8814(5) -0.0665(3) 0.0802(19) Uani 1 1 d . . .
H16A H 0.8240 0.9046 -0.0956 0.096 Uiso 1 1 calc R . .
C17 C 0.6118(10) 0.9258(5) -0.0908(3) 0.089(2) Uani 1 1 d . . .
H17A H 0.5911 0.9812 -0.1361 0.106 Uiso 1 1 calc R . .
C18 C 0.5058(7) 0.8894(5) -0.0495(3) 0.0770(18) Uani 1 1 d . . .
H18A H 0.4111 0.9175 -0.0667 0.092 Uiso 1 1 calc R . .
C19 C 0.5338(5) 0.8122(4) 0.0172(2) 0.0514(11) Uani 1 1 d . . .
H19A H 0.4582 0.7888 0.0454 0.062 Uiso 1 1 calc R . .
C20 C 0.5877(4) 0.7859(3) 0.34905(17) 0.0306(8) Uani 1 1 d . . .
H20A H 0.5902 0.6921 0.3627 0.037 Uiso 1 1 calc R . .
C21 C 0.6743(4) 0.8138(4) 0.40465(18) 0.0345(9) Uani 1 1 d . . .
C22 C 0.6329(5) 0.9172(4) 0.4324(2) 0.0474(11) Uani 1 1 d . . .
H22A H 0.5445 0.9722 0.4184 0.057 Uiso 1 1 calc R . .
C23 C 0.7189(5) 0.9404(5) 0.4800(2) 0.0602(13) Uani 1 1 d . . .
H23A H 0.6891 1.0121 0.4978 0.072 Uiso 1 1 calc R . .
C24 C 0.8444(5) 0.8635(6) 0.5017(2) 0.0652(15) Uani 1 1 d . . .
H24A H 0.9024 0.8808 0.5344 0.078 Uiso 1 1 calc R . .
C25 C 0.8877(5) 0.7589(6) 0.4758(3) 0.0626(14) Uani 1 1 d . . .
H25A H 0.9752 0.7034 0.4912 0.075 Uiso 1 1 calc R . .
C26 C 0.8036(4) 0.7355(5) 0.4276(2) 0.0481(11) Uani 1 1 d . . .
H26A H 0.8349 0.6642 0.4098 0.058 Uiso 1 1 calc R . .
C27 C 0.4339(4) 0.8507(3) 0.34787(18) 0.0315(8) Uani 1 1 d . . .
C28 C 0.3710(4) 0.9511(4) 0.2943(2) 0.0427(10) Uani 1 1 d . . .
H28A H 0.4244 0.9805 0.2551 0.051 Uiso 1 1 calc R . .
C29 C 0.2310(5) 1.0108(4) 0.2960(3) 0.0546(12) Uani 1 1 d . . .
H29A H 0.1897 1.0794 0.2582 0.065 Uiso 1 1 calc R . .
C30 C 0.1527(4) 0.9695(5) 0.3530(3) 0.0547(13) Uani 1 1 d . . .
H30A H 0.0576 1.0103 0.3549 0.066 Uiso 1 1 calc R . .
C31 C 0.2129(4) 0.8698(5) 0.4066(2) 0.0501(11) Uani 1 1 d . . .
H31A H 0.1592 0.8409 0.4457 0.060 Uiso 1 1 calc R . .
C32 C 0.3524(4) 0.8101(4) 0.4043(2) 0.0419(10) Uani 1 1 d . . .
H32A H 0.3926 0.7405 0.4419 0.050 Uiso 1 1 calc R . .
C33 C 0.3482(13) 0.4237(10) 0.4004(4) 0.164(5) Uani 1 1 d . . .
H33A H 0.4315 0.4439 0.4199 0.196 Uiso 1 1 calc R . .
H33B H 0.2828 0.4035 0.4386 0.196 Uiso 1 1 calc R . .
C34 C 0.3922(12) 0.3148(11) 0.3765(6) 0.180(6) Uani 1 1 d . . .
H34A H 0.4533 0.2484 0.4124 0.216 Uiso 1 1 calc R . .
H34B H 0.3090 0.2807 0.3675 0.216 Uiso 1 1 calc R . .
C35 C 0.4799(11) 0.2468(6) 0.2794(7) 0.145(4) Uani 1 1 d . . .
H35A H 0.3889 0.2193 0.2777 0.174 Uiso 1 1 calc R . .
H35B H 0.5507 0.1720 0.3039 0.174 Uiso 1 1 calc R . .
C36 C 0.5250(9) 0.2987(10) 0.2074(7) 0.152(5) Uani 1 1 d . . .
H36A H 0.6130 0.3314 0.2081 0.183 Uiso 1 1 calc R . .
H36B H 0.5406 0.2324 0.1819 0.183 Uiso 1 1 calc R . .
C37 C 0.4375(11) 0.4485(10) 0.1069(5) 0.135(4) Uani 1 1 d . . .
H37A H 0.4406 0.3843 0.0804 0.162 Uiso 1 1 calc R . .
H37B H 0.5278 0.4789 0.1014 0.162 Uiso 1 1 calc R . .
C38 C 0.3195(13) 0.5555(11) 0.0808(4) 0.152(5) Uani 1 1 d . . .
H38A H 0.3334 0.5985 0.0318 0.182 Uiso 1 1 calc R . .
H38B H 0.2301 0.5239 0.0834 0.182 Uiso 1 1 calc R . .
C39 C 0.1827(9) 0.7284(9) 0.1127(5) 0.138(4) Uani 1 1 d . . .
H39A H 0.1034 0.6847 0.1108 0.165 Uiso 1 1 calc R . .
H39B H 0.1805 0.7965 0.0690 0.165 Uiso 1 1 calc R . .
C40 C 0.1700(8) 0.7828(8) 0.1721(6) 0.129(3) Uani 1 1 d . . .
H40A H 0.2504 0.8240 0.1759 0.154 Uiso 1 1 calc R . .
H40B H 0.0812 0.8457 0.1688 0.154 Uiso 1 1 calc R . .
C41 C 0.1124(6) 0.6995(8) 0.2897(5) 0.101(3) Uani 1 1 d . . .
H41A H 0.0084 0.7186 0.2844 0.121 Uiso 1 1 calc R . .
H41B H 0.1426 0.7745 0.2982 0.121 Uiso 1 1 calc R . .
C42 C 0.1553(8) 0.5897(8) 0.3499(4) 0.102(3) Uani 1 1 d . . .
H42A H 0.1423 0.6186 0.3927 0.122 Uiso 1 1 calc R . .
H42B H 0.0932 0.5279 0.3516 0.122 Uiso 1 1 calc R . .
C43 C 0.8533(5) 1.0657(4) 0.1725(2) 0.0463(10) Uani 1 1 d . . .
H43A H 0.8881 1.0735 0.1255 0.069 Uiso 1 1 calc R . .
H43B H 0.9323 1.0547 0.2049 0.069 Uiso 1 1 calc R . .
H43C H 0.7851 1.1428 0.1733 0.069 Uiso 1 1 calc R . .
C44 C 0.7907(7) 0.4026(6) 0.3539(4) 0.110(3) Uani 1 1 d . . .
H44A H 0.7108 0.4470 0.3208 0.132 Uiso 1 1 calc R . .
H44B H 0.8718 0.4446 0.3392 0.132 Uiso 1 1 calc R . .


_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
Na1 O1 2.172(3) . ?
Na1 O4 2.365(4) . ?
Na1 O2 2.381(5) . ?
Na1 O3 2.392(4) . ?
Na1 O5 2.473(4) . ?
Na1 O6 2.478(4) . ?
Na1 C40 3.074(7) . ?
Cl1 C44 1.739(8) . ?
Cl2 C44 1.749(8) . ?
O1 C1 1.299(4) . ?
O2 C42 1.236(8) . ?
O2 C33 1.448(10) . ?
O3 C34 1.379(12) . ?
O3 C35 1.450(10) . ?
O4 C40 1.367(8) . ?
O4 C41 1.423(8) . ?
O5 C36 1.354(10) . ?
O5 C37 1.415(10) . ?
O6 C38 1.376(10) . ?
O6 C39 1.431(10) . ?
C1 C6 1.431(5) . ?
C1 C2 1.433(5) . ?
C2 C3 1.392(5) . ?
C2 C20 1.520(5) . ?
C3 C4 1.391(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.392(5) . ?
C4 C43 1.506(5) . ?
C5 C6 1.384(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.533(5) . ?
C7 C14 1.518(5) . ?
C7 C8 1.526(5) . ?
C7 H7A 1.0000 . ?
C8 C9 1.372(5) . ?
C8 C13 1.386(5) . ?
C9 C10 1.389(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.372(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.372(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.373(6) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C19 1.392(6) . ?
C14 C15 1.393(6) . ?
C15 C16 1.380(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.360(9) . ?
C17 H17A 0.9500 . ?
C18 C19 1.379(7) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C27 1.523(5) . ?
C20 C21 1.534(5) . ?
C20 H20A 1.0000 . ?
C21 C26 1.389(6) . ?
C21 C22 1.393(5) . ?
C22 C23 1.382(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.350(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.385(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.379(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.376(5) . ?
C27 C32 1.390(5) . ?
C28 C29 1.395(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.380(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.365(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.391(6) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.407(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.493(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.471(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.462(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.468(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Na1 O4 121.41(16) . . ?
O1 Na1 O2 108.4(2) . . ?
O4 Na1 O2 67.5(2) . . ?
O1 Na1 O3 104.11(14) . . ?
O4 Na1 O3 124.61(17) . . ?
O2 Na1 O3 69.5(2) . . ?
O1 Na1 O5 120.29(12) . . ?
O4 Na1 O5 107.99(19) . . ?
O2 Na1 O5 120.7(3) . . ?
O3 Na1 O5 67.55(19) . . ?
O1 Na1 O6 106.70(12) . . ?
O4 Na1 O6 64.84(19) . . ?
O2 Na1 O6 130.6(2) . . ?
O3 Na1 O6 131.89(18) . . ?
O5 Na1 O6 65.17(18) . . ?
O1 Na1 C40 104.3(2) . . ?
O4 Na1 C40 25.03(19) . . ?
O2 Na1 C40 89.5(2) . . ?
O3 Na1 C40 148.8(2) . . ?
O5 Na1 C40 107.7(3) . . ?
O6 Na1 C40 48.4(2) . . ?
C1 O1 Na1 149.3(2) . . ?
C42 O2 C33 125.0(7) . . ?
C42 O2 Na1 121.7(5) . . ?
C33 O2 Na1 109.9(5) . . ?
C34 O3 C35 112.5(8) . . ?
C34 O3 Na1 117.0(6) . . ?
C35 O3 Na1 113.9(5) . . ?
C40 O4 C41 117.5(7) . . ?
C40 O4 Na1 107.9(4) . . ?
C41 O4 Na1 112.9(4) . . ?
C36 O5 C37 112.1(7) . . ?
C36 O5 Na1 106.7(4) . . ?
C37 O5 Na1 110.0(4) . . ?
C38 O6 C39 113.3(7) . . ?
C38 O6 Na1 118.4(5) . . ?
C39 O6 Na1 113.1(5) . . ?
O1 C1 C6 122.2(3) . . ?
O1 C1 C2 121.7(3) . . ?
C6 C1 C2 116.1(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C20 121.5(3) . . ?
C1 C2 C20 117.9(3) . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3A 118.7 . . ?
C2 C3 H3A 118.7 . . ?
C3 C4 C5 117.0(3) . . ?
C3 C4 C43 121.3(3) . . ?
C5 C4 C43 121.7(3) . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 C7 122.0(3) . . ?
C1 C6 C7 117.1(3) . . ?
C14 C7 C8 113.0(3) . . ?
C14 C7 C6 112.0(3) . . ?
C8 C7 C6 114.0(3) . . ?
C14 C7 H7A 105.7 . . ?
C8 C7 H7A 105.7 . . ?
C6 C7 H7A 105.7 . . ?
C9 C8 C13 117.0(3) . . ?
C9 C8 C7 122.1(3) . . ?
C13 C8 C7 120.9(3) . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C12 C13 C8 121.9(4) . . ?
C12 C13 H13A 119.1 . . ?
C8 C13 H13A 119.1 . . ?
C19 C14 C15 117.9(4) . . ?
C19 C14 C7 118.8(4) . . ?
C15 C14 C7 123.2(4) . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C17 C16 C15 120.5(6) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C16 119.3(5) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 121.0(6) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C18 C19 C14 120.6(5) . . ?
C18 C19 H19A 119.7 . . ?
C14 C19 H19A 119.7 . . ?
C2 C20 C27 113.7(3) . . ?
C2 C20 C21 110.9(3) . . ?
C27 C20 C21 111.2(3) . . ?
C2 C20 H20A 106.9 . . ?
C27 C20 H20A 106.9 . . ?
C21 C20 H20A 106.9 . . ?
C26 C21 C22 117.2(4) . . ?
C26 C21 C20 119.2(3) . . ?
C22 C21 C20 123.6(3) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C23 C24 C25 119.3(4) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C21 121.5(4) . . ?
C25 C26 H26A 119.2 . . ?
C21 C26 H26A 119.2 . . ?
C28 C27 C32 117.5(4) . . ?
C28 C27 C20 123.4(3) . . ?
C32 C27 C20 119.1(3) . . ?
C27 C28 C29 121.8(4) . . ?
C27 C28 H28A 119.1 . . ?
C29 C28 H28A 119.1 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29A 120.2 . . ?
C28 C29 H29A 120.2 . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C27 C32 C31 121.1(4) . . ?
C27 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C34 C33 O2 115.2(9) . . ?
C34 C33 H33A 108.5 . . ?
O2 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
O2 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
O3 C34 C33 110.2(8) . . ?
O3 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
O3 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
O3 C35 C36 109.3(6) . . ?
O3 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
O3 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
O5 C36 C35 104.5(7) . . ?
O5 C36 H36A 110.9 . . ?
C35 C36 H36A 110.9 . . ?
O5 C36 H36B 110.9 . . ?
C35 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
O5 C37 C38 108.0(6) . . ?
O5 C37 H37A 110.1 . . ?
C38 C37 H37A 110.1 . . ?
O5 C37 H37B 110.1 . . ?
C38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
O6 C38 C37 108.8(7) . . ?
O6 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
O6 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
O6 C39 C40 108.0(5) . . ?
O6 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
O6 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
O4 C40 C39 102.6(8) . . ?
O4 C40 Na1 47.0(3) . . ?
C39 C40 Na1 86.0(4) . . ?
O4 C40 H40A 111.2 . . ?
C39 C40 H40A 111.2 . . ?
Na1 C40 H40A 77.3 . . ?
O4 C40 H40B 111.2 . . ?
C39 C40 H40B 111.2 . . ?
Na1 C40 H40B 156.3 . . ?
H40A C40 H40B 109.2 . . ?
O4 C41 C42 112.8(5) . . ?
O4 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
O4 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
O2 C42 C41 113.2(6) . . ?
O2 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
O2 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.8 . . ?
C4 C43 H43A 109.5 . . ?
C4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Cl1 C44 Cl2 111.1(4) . . ?
Cl1 C44 H44A 109.4 . . ?
Cl2 C44 H44A 109.4 . . ?
Cl1 C44 H44B 109.4 . . ?
Cl2 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.068
