data_chde_mehle_p21
_publ_requested_journal          'Beilstein J.Org.Chem.'
_publ_contact_author_name        'Christian Denner'
_publ_contact_author_address     
;University of Vienna
Faculty of Chemistry
Departement of Organic Chemistry
Waehringerstrasse 38
1090 Vienna
Austria
;
_publ_contact_author_email       christian.denner@univie.ac.at
loop_
_publ_author_name
_publ_author_address
'Denner, Christian'
;University of Vienna
Faculty of Chemistry
Departement of Organic Chemistry
Waehringerstrasse 38
1090 Vienna
Austria
;
'Gintner, Manuel'
;University of Vienna
Faculty of Chemistry
Departement of Organic Chemistry
Waehringerstrasse 38
1090 Vienna
Austria
;
'Kaehlig, Hanspeter'
;University of Vienna
Faculty of Chemistry
Departement of Organic Chemistry
Waehringerstrasse 38
1090 Vienna
Austria
;
'Schmid, Walther'
;University of Vienna
Faculty of Chemistry
Departement of Organic Chemistry
Waehringerstrasse 38
1090 Vienna
Austria
;
_audit_creation_date             2019-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_audit_contact_author_address    ?
_audit_contact_author_email      ?
_audit_contact_author_phone      ?
_publ_contact_author_id_orcid    ?
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.

C. B. Huebschle, G. M. Sheldrick and B. Dittrich
ShelXle: a Qt graphical user interface for SHELXL
J. Appl. Cryst., 44, (2011) 1281-1284.

A.L.Spek, Acta Cryst. 2009, D65, 148-155.
;
_chemical_name_systematic        
;2,3,4,6-Tetra-O-acetyl-α-D-galactosyl-(1→1)-2,3,4,5,6-penta-O-
acetyl-7,8,9-trideoxy-D-glycero-l-gulo-8,9-nonenitol
;
_chemical_name_common            ?
_chemical_formula_moiety         '1(C33 H46 O20)'
_chemical_formula_sum            'C33 H46 O20'
_chemical_formula_weight         762.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration rmad
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_diffrn_ambient_temperature      100.0
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'

_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.
;

_cell_length_a                   14.1418(6)
_cell_length_b                   9.0704(3)
_cell_length_c                   29.6461(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.8306(15)
_cell_angle_gamma                90
_cell_volume                     3800.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.997
_cell_measurement_theta_min      2.348
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;   
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0736 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.9639.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.211
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            489568
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.062
_diffrn_reflns_theta_min         2.062
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                19783
_reflns_number_total             22249
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 8749 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.11(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         22249
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0403P)²+1.2026P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9A-C21A ∼ O9Y-C21A
 with sigma of 0.02
 O9Y-C22Y ∼ O9A-C22A
 with sigma of 0.02
 O10A-C22A ∼ O10Y-C22Y
 with sigma of 0.02
 C23Y-C22Y ∼ C22A-C23A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C23Z) = Uanis(C23B)
4. Others
 Sof(H21G)=Sof(H21H)=Sof(O9Y)=Sof(O10Y)=Sof(C22Y)=Sof(C23Y)=Sof(H23J)=
 Sof(H23K)=Sof(H23L)=Sof(H12C)=Sof(H12D)=Sof(H21C)=Sof(H21D)=Sof(O9Z)=Sof(O10Z)=
 Sof(C13Z)=Sof(H13Z)=Sof(C14Z)=Sof(H14C)=Sof(H14D)=Sof(C23Z)=Sof(H23D)=
 Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(H21E)=Sof(H21F)=Sof(O9A)=Sof(O10A)=Sof(C22A)=Sof(C23A)=Sof(H23G)=
 Sof(H23H)=Sof(H23I)=Sof(H12A)=Sof(H12B)=Sof(H21A)=Sof(H21B)=Sof(O9B)=Sof(O10B)=
 Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14A)=Sof(H14B)=Sof(C23B)=Sof(H23A)=
 Sof(H23B)=Sof(H23C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C8A(H8A),
 C9A(H9A), C10A(H10A), C11A(H11A), C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B),
 C5B(H5B), C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B)
5.b Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C12A(H12E,H12F), C21A(H21E,H21F), C21A(H21G,H21H), C6B(H6BA,
 H6BB), C12B(H12A,H12B), C12B(H12C,H12D), C21B(H21A,H21B), C21B(H21C,H21D)
5.c Aromatic/amide H refined with riding coordinates:
 C13A(H13A), C13B(H13B), C13Z(H13Z)
5.d X=CH2 refined with riding coordinates:
 C14A(H14E,H14F), C14B(H14A,H14B), C14Z(H14C,H14D)
5.e Idealised Me refined as rotating group:
 C16A(H16D,H16E,H16F), C18A(H18D,H18E,H18F), C20A(H20D,H20E,H20F), C25A(H25D,
 H25E,H25F), C27A(H27D,H27E,H27F), C29A(H29D,H29E,H29F), C31A(H31D,H31E,H31F),
 C33A(H33D,H33E,H33F), C23A(H23G,H23H,H23I), C23Y(H23J,H23K,H23L), C16B(H16A,
 H16B,H16C), C18B(H18A,H18B,H18C), C20B(H20A,H20B,H20C), C25B(H25A,H25B,H25C),
 C27B(H27A,H27B,H27C), C29B(H29A,H29B,H29C), C31B(H31A,H31B,H31C), C33B(H33A,
 H33B,H33C), C23B(H23A,H23B,H23C), C23Z(H23D,H23E,H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.55975(10) 0.35649(15) 0.66261(5) 0.0225(3) Uani 1 1 d . . . . .
O2A O 0.63185(9) 0.57178(15) 0.63646(5) 0.0226(3) Uani 1 1 d . . . . .
O3A O 0.55774(10) 0.52695(16) 0.55082(5) 0.0263(3) Uani 1 1 d . . . . .
O4A O 0.59937(12) 0.31291(19) 0.51881(6) 0.0358(4) Uani 1 1 d . . . . .
O5A O 0.36662(10) 0.53224(16) 0.57108(5) 0.0255(3) Uani 1 1 d . . . . .
O6A O 0.31882(12) 0.75920(18) 0.59041(5) 0.0332(3) Uani 1 1 d . . . . .
O7A O 0.35930(9) 0.32753(15) 0.63757(5) 0.0226(3) Uani 1 1 d . . . . .
O8A O 0.21464(11) 0.4323(2) 0.63987(7) 0.0395(4) Uani 1 1 d . . . . .
O11A O 0.83154(9) 0.69531(16) 0.70650(5) 0.0249(3) Uani 1 1 d . . . . .
O12A O 0.75287(13) 0.7312(3) 0.77017(6) 0.0529(6) Uani 1 1 d . . . . .
O13A O 0.69353(9) 0.86112(16) 0.61551(5) 0.0234(3) Uani 1 1 d . . . . .
O14A O 0.75101(12) 0.7992(2) 0.54808(5) 0.0354(4) Uani 1 1 d . . . . .
O15A O 0.77829(10) 1.04125(17) 0.67825(5) 0.0260(3) Uani 1 1 d . . . . .
O16A O 0.88212(13) 1.0400(2) 0.73776(6) 0.0396(4) Uani 1 1 d . . . . .
O17A O 0.91645(10) 1.16622(16) 0.63160(5) 0.0284(3) Uani 1 1 d . . . . .
O18A O 0.81602(12) 1.3095(2) 0.59043(7) 0.0424(4) Uani 1 1 d . . . . .
O19A O 1.02710(10) 0.93184(16) 0.61696(5) 0.0269(3) Uani 1 1 d . . . . .
O20A O 1.04097(15) 0.6979(2) 0.59284(8) 0.0498(5) Uani 1 1 d . . . . .
C1A C 0.59824(13) 0.4295(2) 0.62535(7) 0.0220(3) Uani 1 1 d . . . . .
H1A H 0.6512 0.3693 0.6135 0.026 Uiso 1 1 calc R . . . .
C2A C 0.52156(13) 0.4480(2) 0.58856(6) 0.0221(3) Uani 1 1 d . . . . .
H2A H 0.4984 0.3489 0.5784 0.026 Uiso 1 1 calc R . . . .
C3A C 0.43977(13) 0.5367(2) 0.60612(6) 0.0217(3) Uani 1 1 d . . . . .
H3A H 0.4599 0.6408 0.6120 0.026 Uiso 1 1 calc R . . . .
C4A C 0.40336(13) 0.4670(2) 0.64914(6) 0.0216(3) Uani 1 1 d . . . . .
H4A H 0.3559 0.5338 0.6628 0.026 Uiso 1 1 calc R . . . .
C5A C 0.48497(13) 0.4395(2) 0.68295(6) 0.0210(3) Uani 1 1 d . . . . .
H5A H 0.5109 0.5367 0.6934 0.025 Uiso 1 1 calc R . . . .
C6A C 0.70977(14) 0.5666(2) 0.66813(7) 0.0256(4) Uani 1 1 d . . . . .
H6AA H 0.7613 0.5069 0.6556 0.031 Uiso 1 1 calc R . . . .
H6AB H 0.6897 0.5184 0.6962 0.031 Uiso 1 1 calc R . . . .
C7A C 0.74643(13) 0.7209(2) 0.67897(6) 0.0216(3) Uani 1 1 d . . . . .
H7A H 0.6990 0.7776 0.6963 0.026 Uiso 1 1 calc R . . . .
C8A C 0.77891(13) 0.8105(2) 0.63851(6) 0.0218(3) Uani 1 1 d . . . . .
H8A H 0.8157 0.7463 0.6180 0.026 Uiso 1 1 calc R . . . .
C9A C 0.83823(13) 0.9447(2) 0.65290(7) 0.0223(3) Uani 1 1 d . . . . .
H9A H 0.8934 0.9122 0.6724 0.027 Uiso 1 1 calc R . . . .
C10A C 0.87299(14) 1.0342(2) 0.61314(7) 0.0250(4) Uani 1 1 d . . . . .
H10A H 0.8180 1.0617 0.5928 0.030 Uiso 1 1 calc R . . . .
C11A C 0.94732(14) 0.9557(2) 0.58600(7) 0.0266(4) Uani 1 1 d . . . . .
H11A H 0.9220 0.8586 0.5751 0.032 Uiso 1 1 calc R . . . .
C12A C 0.97748(16) 1.0477(3) 0.54594(8) 0.0347(5) Uani 1 1 d . . . . .
H12E H 0.9203 1.0772 0.5280 0.042 Uiso 1 1 calc R . . . .
H12F H 1.0085 1.1388 0.5574 0.042 Uiso 1 1 calc R . . . .
C13A C 1.04422(19) 0.9688(3) 0.51546(8) 0.0399(5) Uani 1 1 d . . . . .
H13A H 1.0322 0.8679 0.5088 0.048 Uiso 1 1 calc R . . . .
C14A C 1.11734(19) 1.0305(4) 0.49766(9) 0.0451(6) Uani 1 1 d . . . . .
H14E H 1.1312 1.1312 0.5036 0.054 Uiso 1 1 calc R . . . .
H14F H 1.1568 0.9748 0.4787 0.054 Uiso 1 1 calc R . . . .
C15A C 0.59502(14) 0.4451(3) 0.51768(7) 0.0277(4) Uani 1 1 d . . . . .
C16A C 0.62829(18) 0.5428(3) 0.48080(7) 0.0359(5) Uani 1 1 d . . . . .
H16D H 0.5757 0.6043 0.4695 0.054 Uiso 1 1 calc GR . . . .
H16E H 0.6514 0.4821 0.4561 0.054 Uiso 1 1 calc GR . . . .
H16F H 0.6796 0.6060 0.4926 0.054 Uiso 1 1 calc GR . . . .
C17A C 0.30911(15) 0.6509(2) 0.56730(7) 0.0270(4) Uani 1 1 d . . . . .
C18A C 0.23326(16) 0.6275(3) 0.53158(8) 0.0348(5) Uani 1 1 d . . . . .
H18D H 0.2428 0.5322 0.5169 0.052 Uiso 1 1 calc GR . . . .
H18E H 0.2361 0.7065 0.5091 0.052 Uiso 1 1 calc GR . . . .
H18F H 0.1712 0.6286 0.5454 0.052 Uiso 1 1 calc GR . . . .
C19A C 0.26311(14) 0.3275(2) 0.63239(7) 0.0259(4) Uani 1 1 d . . . . .
C20A C 0.22768(16) 0.1829(3) 0.61513(9) 0.0359(5) Uani 1 1 d . . . . .
H20D H 0.2330 0.1795 0.5823 0.054 Uiso 1 1 calc GR . . . .
H20E H 0.1613 0.1707 0.6228 0.054 Uiso 1 1 calc GR . . . .
H20F H 0.2654 0.1032 0.6289 0.054 Uiso 1 1 calc GR . . . .
C21A C 0.45573(16) 0.3518(2) 0.72386(7) 0.0274(4) Uani 1 1 d D . . . .
H21E H 0.3935 0.3053 0.7171 0.033 Uiso 0.591(3) 1 calc R . P A 1
H21F H 0.5023 0.2719 0.7296 0.033 Uiso 0.591(3) 1 calc R . P A 1
H21G H 0.3920 0.3833 0.7329 0.033 Uiso 0.409(3) 1 calc R . P A 2
H21H H 0.4530 0.2455 0.7163 0.033 Uiso 0.409(3) 1 calc R . P A 2
C24A C 0.82506(15) 0.7072(3) 0.75180(7) 0.0299(4) Uani 1 1 d . . . . .
C25A C 0.92035(17) 0.6866(3) 0.77443(9) 0.0408(6) Uani 1 1 d . . . . .
H25D H 0.9549 0.6091 0.7589 0.061 Uiso 1 1 calc GR . . . .
H25E H 0.9126 0.6582 0.8060 0.061 Uiso 1 1 calc GR . . . .
H25F H 0.9560 0.7792 0.7732 0.061 Uiso 1 1 calc GR . . . .
C26A C 0.68813(15) 0.8474(2) 0.57009(7) 0.0269(4) Uani 1 1 d . . . . .
C27A C 0.59551(17) 0.9048(3) 0.55171(8) 0.0352(5) Uani 1 1 d . . . . .
H27D H 0.5437 0.8485 0.5646 0.053 Uiso 1 1 calc GR . . . .
H27E H 0.5930 0.8945 0.5188 0.053 Uiso 1 1 calc GR . . . .
H27F H 0.5892 1.0091 0.5597 0.053 Uiso 1 1 calc GR . . . .
C28A C 0.81162(16) 1.0872(2) 0.71932(7) 0.0297(4) Uani 1 1 d . . . . .
C29A C 0.7486(2) 1.2044(3) 0.73735(9) 0.0414(5) Uani 1 1 d . . . . .
H29D H 0.7782 1.3011 0.7336 0.062 Uiso 1 1 calc GR . . . .
H29E H 0.7388 1.1865 0.7695 0.062 Uiso 1 1 calc GR . . . .
H29F H 0.6875 1.2023 0.7208 0.062 Uiso 1 1 calc GR . . . .
C30A C 0.88424(15) 1.2973(3) 0.61571(9) 0.0330(5) Uani 1 1 d . . . . .
C31A C 0.94498(18) 1.4205(3) 0.63338(12) 0.0471(7) Uani 1 1 d . . . . .
H31D H 0.9346 1.4341 0.6656 0.071 Uiso 1 1 calc GR . . . .
H31E H 0.9286 1.5115 0.6171 0.071 Uiso 1 1 calc GR . . . .
H31F H 1.0117 1.3967 0.6290 0.071 Uiso 1 1 calc GR . . . .
C32A C 1.06416(16) 0.7955(3) 0.61900(9) 0.0331(5) Uani 1 1 d . . . . .
C33A C 1.13772(18) 0.7843(3) 0.65628(9) 0.0420(6) Uani 1 1 d . . . . .
H33D H 1.1914 0.8481 0.6495 0.063 Uiso 1 1 calc GR . . . .
H33E H 1.1594 0.6820 0.6590 0.063 Uiso 1 1 calc GR . . . .
H33F H 1.1105 0.8156 0.6847 0.063 Uiso 1 1 calc GR . . . .
O9A O 0.44918(17) 0.4419(3) 0.76465(8) 0.0269(6) Uani 0.591(3) 1 d D . P A 1
O10A O 0.6001(2) 0.3970(6) 0.78414(14) 0.0707(15) Uani 0.591(3) 1 d D . P A 1
C22A C 0.5245(6) 0.4531(7) 0.7928(2) 0.0290(13) Uani 0.591(3) 1 d D . P A 1
C23A C 0.5071(3) 0.5460(5) 0.83274(13) 0.0372(9) Uani 0.591(3) 1 d D . P A 1
H23G H 0.5137 0.6502 0.8246 0.056 Uiso 0.591(3) 1 calc GR . P A 1
H23H H 0.5532 0.5214 0.8570 0.056 Uiso 0.591(3) 1 calc GR . P A 1
H23I H 0.4430 0.5280 0.8430 0.056 Uiso 0.591(3) 1 calc GR . P A 1
O9Y O 0.5205(3) 0.3747(4) 0.75916(11) 0.0252(8) Uani 0.409(3) 1 d D . P A 2
O10Y O 0.4365(3) 0.5683(6) 0.78213(17) 0.0461(12) Uani 0.409(3) 1 d D . P A 2
C22Y C 0.5075(10) 0.4911(10) 0.7860(3) 0.031(2) Uani 0.409(3) 1 d D . P A 2
C23Y C 0.5807(5) 0.5059(8) 0.8227(2) 0.0429(16) Uani 0.409(3) 1 d D . P A 2
H23J H 0.6381 0.5490 0.8106 0.064 Uiso 0.409(3) 1 calc GR . P A 2
H23K H 0.5954 0.4085 0.8354 0.064 Uiso 0.409(3) 1 calc GR . P A 2
H23L H 0.5570 0.5701 0.8464 0.064 Uiso 0.409(3) 1 calc GR . P A 2
O1B O 0.45167(10) -0.06190(16) 0.83524(5) 0.0283(3) Uani 1 1 d . . . . .
O2B O 0.37632(10) 0.14645(16) 0.86366(5) 0.0265(3) Uani 1 1 d . . . . .
O3B O 0.44743(12) 0.08884(19) 0.94961(5) 0.0328(3) Uani 1 1 d . . . . .
O4B O 0.39659(15) -0.1283(2) 0.97665(7) 0.0489(5) Uani 1 1 d . . . . .
O5B O 0.64138(11) 0.08999(18) 0.93299(5) 0.0286(3) Uani 1 1 d . . . . .
O6B O 0.69978(15) 0.3094(2) 0.91206(6) 0.0460(5) Uani 1 1 d . . . . .
O7B O 0.64414(9) -0.11500(16) 0.86415(5) 0.0239(3) Uani 1 1 d . . . . .
O8B O 0.79465(12) -0.0353(2) 0.86268(8) 0.0497(5) Uani 1 1 d . . . . .
O11B O 0.16868(9) 0.26118(17) 0.79550(5) 0.0259(3) Uani 1 1 d . . . . .
O12B O 0.25092(11) 0.2068(2) 0.73389(6) 0.0409(4) Uani 1 1 d . . . . .
O13B O 0.30617(10) 0.43056(18) 0.88587(5) 0.0277(3) Uani 1 1 d . . . . .
O14B O 0.24698(14) 0.3565(3) 0.95168(6) 0.0477(5) Uani 1 1 d . . . . .
O15B O 0.23106(10) 0.61640(18) 0.82320(5) 0.0289(3) Uani 1 1 d . . . . .
O16B O 0.15349(15) 0.5839(2) 0.75649(6) 0.0491(5) Uani 1 1 d . . . . .
O17B O 0.07736(11) 0.73136(18) 0.86180(6) 0.0321(3) Uani 1 1 d . . . . .
O18B O 0.17221(14) 0.8931(2) 0.89858(8) 0.0489(5) Uani 1 1 d . . . . .
O19B O -0.02255(10) 0.48077(18) 0.87723(6) 0.0315(3) Uani 1 1 d . . . . .
O20B O -0.02947(16) 0.2539(2) 0.90772(8) 0.0530(5) Uani 1 1 d . . . . .
C1B C 0.41133(14) 0.0037(2) 0.87323(7) 0.0272(4) Uani 1 1 d . . . . .
H1B H 0.3580 -0.0595 0.8832 0.033 Uiso 1 1 calc R . . . .
C2B C 0.48564(14) 0.0140(2) 0.91169(7) 0.0250(4) Uani 1 1 d . . . . .
H2B H 0.5056 -0.0876 0.9210 0.030 Uiso 1 1 calc R . . . .
C3B C 0.57119(14) 0.0993(2) 0.89702(6) 0.0238(4) Uani 1 1 d . . . . .
H3B H 0.5537 0.2047 0.8915 0.029 Uiso 1 1 calc R . . . .
C4B C 0.60934(14) 0.0315(2) 0.85409(6) 0.0231(3) Uani 1 1 d . . . . .
H4B H 0.6616 0.0940 0.8426 0.028 Uiso 1 1 calc R . . . .
C5B C 0.53046(14) 0.0192(2) 0.81861(7) 0.0248(4) Uani 1 1 d . . . . .
H5B H 0.5087 0.1206 0.8101 0.030 Uiso 1 1 calc R . . . .
C6B C 0.29211(15) 0.1364(3) 0.83578(8) 0.0312(4) Uani 1 1 d . . . . .
H6BA H 0.2429 0.0831 0.8523 0.037 Uiso 1 1 calc R . . . .
H6BB H 0.3056 0.0792 0.8083 0.037 Uiso 1 1 calc R . . . .
C7B C 0.25501(13) 0.2877(2) 0.82222(7) 0.0241(4) Uani 1 1 d . . . . .
H7B H 0.3024 0.3419 0.8042 0.029 Uiso 1 1 calc R . . . .
C8B C 0.22215(13) 0.3826(2) 0.86135(7) 0.0240(4) Uani 1 1 d . . . . .
H8B H 0.1823 0.3220 0.8815 0.029 Uiso 1 1 calc R . . . .
C9B C 0.16674(13) 0.5185(2) 0.84534(7) 0.0243(4) Uani 1 1 d . . . . .
H9B H 0.1151 0.4879 0.8235 0.029 Uiso 1 1 calc R . . . .
C10B C 0.12461(14) 0.6077(2) 0.88354(7) 0.0279(4) Uani 1 1 d . . . . .
H10B H 0.1762 0.6438 0.9046 0.033 Uiso 1 1 calc R . . . .
C11B C 0.05007(15) 0.5258(3) 0.90980(7) 0.0312(4) Uani 1 1 d . . . . .
H11B H 0.0791 0.4367 0.9245 0.037 Uiso 1 1 calc R . . . .
C12B C 0.0065(2) 0.6232(3) 0.94536(10) 0.0480(7) Uani 1 1 d . . . . .
H12A H -0.0168 0.7156 0.9311 0.058 Uiso 0.591(3) 1 calc R . P A 1
H12B H 0.0555 0.6494 0.9686 0.058 Uiso 0.591(3) 1 calc R . P A 1
H12C H 0.0569 0.6876 0.9584 0.058 Uiso 0.409(3) 1 calc R . P A 2
H12D H -0.0409 0.6879 0.9301 0.058 Uiso 0.409(3) 1 calc R . P A 2
C15B C 0.40307(19) 0.0029(3) 0.98005(9) 0.0411(6) Uani 1 1 d . . . . .
C16B C 0.3669(3) 0.0959(4) 1.01730(10) 0.0584(9) Uani 1 1 d . . . . .
H16A H 0.4172 0.1624 1.0283 0.088 Uiso 1 1 calc GR . . . .
H16B H 0.3471 0.0324 1.0420 0.088 Uiso 1 1 calc GR . . . .
H16C H 0.3128 0.1541 1.0060 0.088 Uiso 1 1 calc GR . . . .
C17B C 0.70372(18) 0.2035(3) 0.93640(7) 0.0353(5) Uani 1 1 d . . . . .
C18B C 0.77648(18) 0.1769(4) 0.97333(8) 0.0443(6) Uani 1 1 d . . . . .
H18A H 0.7637 0.2409 0.9991 0.066 Uiso 1 1 calc GR . . . .
H18B H 0.8395 0.1988 0.9623 0.066 Uiso 1 1 calc GR . . . .
H18C H 0.7739 0.0735 0.9829 0.066 Uiso 1 1 calc GR . . . .
C19B C 0.73949(14) -0.1326(3) 0.86821(7) 0.0302(4) Uani 1 1 d . . . . .
C20B C 0.76483(18) -0.2860(3) 0.88169(10) 0.0450(6) Uani 1 1 d . . . . .
H20A H 0.7549 -0.2988 0.9140 0.068 Uiso 1 1 calc GR . . . .
H20B H 0.8314 -0.3044 0.8754 0.068 Uiso 1 1 calc GR . . . .
H20C H 0.7248 -0.3557 0.8645 0.068 Uiso 1 1 calc GR . . . .
C21B C 0.56070(18) -0.0599(3) 0.77658(7) 0.0334(5) Uani 1 1 d . . . . .
H21A H 0.6249 -0.0290 0.7681 0.040 Uiso 0.591(3) 1 calc R . P A 1
H21B H 0.5599 -0.1681 0.7808 0.040 Uiso 0.591(3) 1 calc R . P A 1
H21C H 0.6304 -0.0539 0.7747 0.040 Uiso 0.409(3) 1 calc R . P A 2
H21D H 0.5432 -0.1653 0.7787 0.040 Uiso 0.409(3) 1 calc R . P A 2
C22B C 0.48564(16) -0.0941(2) 0.70464(7) 0.0279(4) Uani 1 1 d . . . . .
C24B C 0.17652(15) 0.2291(3) 0.75114(8) 0.0314(4) Uani 1 1 d . . . . .
C25B C 0.08125(17) 0.2287(4) 0.72773(9) 0.0440(6) Uani 1 1 d . . . . .
H25A H 0.0348 0.1848 0.7476 0.066 Uiso 1 1 calc GR . . . .
H25B H 0.0840 0.1708 0.6999 0.066 Uiso 1 1 calc GR . . . .
H25C H 0.0625 0.3301 0.7204 0.066 Uiso 1 1 calc GR . . . .
C26B C 0.30977(17) 0.4089(3) 0.93107(7) 0.0341(5) Uani 1 1 d . . . . .
C27B C 0.40209(19) 0.4648(3) 0.95091(8) 0.0425(6) Uani 1 1 d . . . . .
H27A H 0.4538 0.4019 0.9410 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.4002 0.4628 0.9839 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.4125 0.5662 0.9408 0.064 Uiso 1 1 calc GR . . . .
C28B C 0.21482(16) 0.6426(3) 0.77872(7) 0.0315(4) Uani 1 1 d . . . . .
C29B C 0.2834(2) 0.7535(4) 0.76157(10) 0.0537(8) Uani 1 1 d . . . . .
H29A H 0.2519 0.8492 0.7581 0.081 Uiso 1 1 calc GR . . . .
H29B H 0.3061 0.7211 0.7323 0.081 Uiso 1 1 calc GR . . . .
H29C H 0.3371 0.7627 0.7831 0.081 Uiso 1 1 calc GR . . . .
C30B C 0.10711(16) 0.8685(3) 0.87277(10) 0.0381(5) Uani 1 1 d . . . . .
C31B C 0.04656(19) 0.9805(3) 0.84841(14) 0.0561(9) Uani 1 1 d . . . . .
H31A H 0.0514 0.9669 0.8158 0.084 Uiso 1 1 calc GR . . . .
H31B H 0.0681 1.0798 0.8567 0.084 Uiso 1 1 calc GR . . . .
H31C H -0.0194 0.9680 0.8568 0.084 Uiso 1 1 calc GR . . . .
C32B C -0.05501(17) 0.3401(3) 0.87912(9) 0.0375(5) Uani 1 1 d . . . . .
C33B C -0.12393(19) 0.3086(3) 0.84147(11) 0.0487(7) Uani 1 1 d . . . . .
H33A H -0.1761 0.3795 0.8422 0.073 Uiso 1 1 calc GR . . . .
H33B H -0.1488 0.2084 0.8447 0.073 Uiso 1 1 calc GR . . . .
H33C H -0.0923 0.3170 0.8126 0.073 Uiso 1 1 calc GR . . . .
O9B O 0.4890(4) -0.0132(9) 0.7425(3) 0.0290(12) Uani 0.591(3) 1 d . . P A 1
O10B O 0.5250(7) -0.2083(15) 0.6999(4) 0.0328(14) Uani 0.591(3) 1 d . . P A 1
C13B C -0.0767(3) 0.5436(5) 0.96809(15) 0.0300(8) Uani 0.591(3) 1 d . . P A 1
H13B H -0.1230 0.4938 0.9499 0.036 Uiso 0.591(3) 1 calc R . P A 1
C14B C -0.0839(4) 0.5442(7) 1.01167(16) 0.0488(12) Uani 0.591(3) 1 d . . P A 1
H14A H -0.0379 0.5938 1.0301 0.059 Uiso 0.591(3) 1 calc R . P A 1
H14B H -0.1352 0.4950 1.0251 0.059 Uiso 0.591(3) 1 calc R . P A 1
C23B C 0.4139(6) -0.0290(13) 0.6718(4) 0.0370(16) Uani 0.591(3) 1 d . . P A 1
H23A H 0.4431 0.0512 0.6550 0.056 Uiso 0.591(3) 1 calc GR . P A 1
H23B H 0.3603 0.0095 0.6883 0.056 Uiso 0.591(3) 1 calc GR . P A 1
H23C H 0.3916 -0.1055 0.6506 0.056 Uiso 0.591(3) 1 calc GR . P A 1
O9Z O 0.5180(7) 0.0012(13) 0.7367(4) 0.035(2) Uani 0.409(3) 1 d . . P A 2
O10Z O 0.5068(13) -0.220(2) 0.7072(6) 0.054(4) Uani 0.409(3) 1 d . . P A 2
C13Z C -0.0404(5) 0.5468(10) 0.9835(2) 0.0433(17) Uani 0.409(3) 1 d . . P A 2
H13Z H -0.0140 0.4594 0.9963 0.052 Uiso 0.409(3) 1 calc R . P A 2
C14Z C -0.1202(5) 0.6037(11) 0.9992(3) 0.0477(18) Uani 0.409(3) 1 d . . P A 2
H14C H -0.1461 0.6910 0.9862 0.057 Uiso 0.409(3) 1 calc R . P A 2
H14D H -0.1509 0.5567 1.0233 0.057 Uiso 0.409(3) 1 calc R . P A 2
C23Z C 0.4396(11) -0.011(2) 0.6666(6) 0.0370(16) Uani 0.409(3) 1 d . . P A 2
H23D H 0.4841 0.0619 0.6552 0.056 Uiso 0.409(3) 1 calc GR . P A 2
H23E H 0.3833 0.0397 0.6772 0.056 Uiso 0.409(3) 1 calc GR . P A 2
H23F H 0.4211 -0.0795 0.6423 0.056 Uiso 0.409(3) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C1A 1.412(2) . ?
O1A C5A 1.445(2) . ?
O2A C1A 1.411(2) . ?
O2A C6A 1.426(2) . ?
O3A C2A 1.436(2) . ?
O3A C15A 1.352(2) . ?
O4A C15A 1.201(3) . ?
O5A C3A 1.443(2) . ?
O5A C17A 1.351(3) . ?
O6A C17A 1.203(3) . ?
O7A C4A 1.447(2) . ?
O7A C19A 1.364(2) . ?
O8A C19A 1.196(3) . ?
O11A C7A 1.451(2) . ?
O11A C24A 1.353(3) . ?
O12A C24A 1.192(3) . ?
O13A C8A 1.442(2) . ?
O13A C26A 1.352(2) . ?
O14A C26A 1.202(3) . ?
O15A C9A 1.446(2) . ?
O15A C28A 1.357(2) . ?
O16A C28A 1.201(3) . ?
O17A C10A 1.445(2) . ?
O17A C30A 1.353(3) . ?
O18A C30A 1.208(3) . ?
O19A C11A 1.448(2) . ?
O19A C32A 1.344(3) . ?
O20A C32A 1.215(3) . ?
C1A C2A 1.523(3) . ?
C2A C3A 1.515(3) . ?
C3A C4A 1.527(3) . ?
C4A C5A 1.525(3) . ?
C5A C21A 1.519(3) . ?
C6A C7A 1.523(3) . ?
C7A C8A 1.532(3) . ?
C8A C9A 1.531(3) . ?
C9A C10A 1.526(3) . ?
C10A C11A 1.521(3) . ?
C11A C12A 1.523(3) . ?
C12A C13A 1.508(3) . ?
C13A C14A 1.302(4) . ?
C15A C16A 1.495(3) . ?
C17A C18A 1.498(3) . ?
C19A C20A 1.490(3) . ?
C21A O9A 1.465(3) . ?
C21A O9Y 1.384(4) . ?
C24A C25A 1.498(3) . ?
C26A C27A 1.496(3) . ?
C28A C29A 1.497(3) . ?
C30A C31A 1.494(4) . ?
C32A C33A 1.497(4) . ?
O9A C22A 1.336(7) . ?
O10A C22A 1.218(9) . ?
C22A C23A 1.480(9) . ?
O9Y C22Y 1.340(11) . ?
O10Y C22Y 1.227(13) . ?
C22Y C23Y 1.483(11) . ?
O1B C1B 1.410(3) . ?
O1B C5B 1.435(3) . ?
O2B C1B 1.412(2) . ?
O2B C6B 1.431(2) . ?
O3B C2B 1.434(3) . ?
O3B C15B 1.361(3) . ?
O4B C15B 1.197(4) . ?
O5B C3B 1.436(2) . ?
O5B C17B 1.357(3) . ?
O6B C17B 1.201(3) . ?
O7B C4B 1.445(2) . ?
O7B C19B 1.359(2) . ?
O8B C19B 1.193(3) . ?
O11B C7B 1.454(2) . ?
O11B C24B 1.355(3) . ?
O12B C24B 1.201(3) . ?
O13B C8B 1.440(2) . ?
O13B C26B 1.354(3) . ?
O14B C26B 1.192(3) . ?
O15B C9B 1.444(2) . ?
O15B C28B 1.352(3) . ?
O16B C28B 1.197(3) . ?
O17B C10B 1.446(3) . ?
O17B C30B 1.350(3) . ?
O18B C30B 1.199(3) . ?
O19B C11B 1.446(3) . ?
O19B C32B 1.358(3) . ?
O20B C32B 1.200(3) . ?
C1B C2B 1.529(3) . ?
C2B C3B 1.512(3) . ?
C3B C4B 1.527(3) . ?
C4B C5B 1.513(3) . ?
C5B C21B 1.511(3) . ?
C6B C7B 1.519(3) . ?
C7B C8B 1.529(3) . ?
C8B C9B 1.528(3) . ?
C9B C10B 1.528(3) . ?
C10B C11B 1.524(3) . ?
C11B C12B 1.521(3) . ?
C12B C13B 1.553(5) . ?
C12B C13Z 1.500(8) . ?
C15B C16B 1.493(4) . ?
C17B C18B 1.498(3) . ?
C19B C20B 1.488(4) . ?
C21B O9B 1.470(9) . ?
C21B O9Z 1.421(13) . ?
C22B O9B 1.342(9) . ?
C22B O10B 1.186(13) . ?
C22B C23B 1.504(13) . ?
C22B O9Z 1.355(13) . ?
C22B O10Z 1.183(19) . ?
C22B C23Z 1.49(2) . ?
C24B C25B 1.496(3) . ?
C26B C27B 1.503(4) . ?
C28B C29B 1.497(3) . ?
C30B C31B 1.499(4) . ?
C32B C33B 1.486(4) . ?
C13B C14B 1.299(6) . ?
C13Z C14Z 1.336(10) . ?

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 C5A 112.80(14) . . ?
C1A O2A C6A 111.77(15) . . ?
C15A O3A C2A 116.72(16) . . ?
C17A O5A C3A 116.95(16) . . ?
C19A O7A C4A 116.55(15) . . ?
C24A O11A C7A 117.66(15) . . ?
C26A O13A C8A 117.47(16) . . ?
C28A O15A C9A 117.36(16) . . ?
C30A O17A C10A 117.51(17) . . ?
C32A O19A C11A 117.45(18) . . ?
O1A C1A C2A 109.19(15) . . ?
O2A C1A O1A 112.46(15) . . ?
O2A C1A C2A 107.04(15) . . ?
O3A C2A C1A 110.48(15) . . ?
O3A C2A C3A 107.35(16) . . ?
C3A C2A C1A 110.28(15) . . ?
O5A C3A C2A 106.00(15) . . ?
O5A C3A C4A 109.67(15) . . ?
C2A C3A C4A 110.43(16) . . ?
O7A C4A C3A 108.53(15) . . ?
O7A C4A C5A 108.90(15) . . ?
C5A C4A C3A 110.38(15) . . ?
O1A C5A C4A 111.08(15) . . ?
O1A C5A C21A 106.36(16) . . ?
C21A C5A C4A 113.02(16) . . ?
O2A C6A C7A 111.05(16) . . ?
O11A C7A C6A 104.03(15) . . ?
O11A C7A C8A 105.15(14) . . ?
C6A C7A C8A 115.53(16) . . ?
O13A C8A C7A 105.76(14) . . ?
O13A C8A C9A 108.78(15) . . ?
C9A C8A C7A 112.27(16) . . ?
O15A C9A C8A 107.52(14) . . ?
O15A C9A C10A 106.71(16) . . ?
C10A C9A C8A 113.27(16) . . ?
O17A C10A C9A 106.98(16) . . ?
O17A C10A C11A 107.19(16) . . ?
C11A C10A C9A 113.86(17) . . ?
O19A C11A C10A 105.82(16) . . ?
O19A C11A C12A 110.12(16) . . ?
C10A C11A C12A 111.79(18) . . ?
C13A C12A C11A 113.8(2) . . ?
C14A C13A C12A 124.0(3) . . ?
O3A C15A C16A 110.23(19) . . ?
O4A C15A O3A 123.3(2) . . ?
O4A C15A C16A 126.5(2) . . ?
O5A C17A C18A 111.19(19) . . ?
O6A C17A O5A 123.07(19) . . ?
O6A C17A C18A 125.7(2) . . ?
O7A C19A C20A 111.22(18) . . ?
O8A C19A O7A 123.7(2) . . ?
O8A C19A C20A 125.09(19) . . ?
O9A C21A C5A 113.13(18) . . ?
O9Y C21A C5A 109.5(2) . . ?
O11A C24A C25A 110.25(19) . . ?
O12A C24A O11A 123.6(2) . . ?
O12A C24A C25A 126.1(2) . . ?
O13A C26A C27A 110.58(18) . . ?
O14A C26A O13A 123.69(19) . . ?
O14A C26A C27A 125.7(2) . . ?
O15A C28A C29A 110.2(2) . . ?
O16A C28A O15A 124.0(2) . . ?
O16A C28A C29A 125.9(2) . . ?
O17A C30A C31A 110.6(2) . . ?
O18A C30A O17A 123.4(2) . . ?
O18A C30A C31A 126.0(2) . . ?
O19A C32A C33A 110.9(2) . . ?
O20A C32A O19A 123.0(2) . . ?
O20A C32A C33A 126.1(2) . . ?
C22A O9A C21A 119.2(4) . . ?
O9A C22A C23A 113.2(6) . . ?
O10A C22A O9A 121.5(6) . . ?
O10A C22A C23A 125.2(6) . . ?
C22Y O9Y C21A 117.9(5) . . ?
O9Y C22Y C23Y 113.7(8) . . ?
O10Y C22Y O9Y 121.4(9) . . ?
O10Y C22Y C23Y 124.6(9) . . ?
C1B O1B C5B 113.36(15) . . ?
C1B O2B C6B 109.75(16) . . ?
C15B O3B C2B 116.22(19) . . ?
C17B O5B C3B 116.26(17) . . ?
C19B O7B C4B 117.17(16) . . ?
C24B O11B C7B 118.10(15) . . ?
C26B O13B C8B 117.40(18) . . ?
C28B O15B C9B 117.47(17) . . ?
C30B O17B C10B 118.12(19) . . ?
C32B O19B C11B 118.14(18) . . ?
O1B C1B O2B 112.02(17) . . ?
O1B C1B C2B 109.58(16) . . ?
O2B C1B C2B 108.80(17) . . ?
O3B C2B C1B 110.26(16) . . ?
O3B C2B C3B 107.95(17) . . ?
C3B C2B C1B 110.74(16) . . ?
O5B C3B C2B 107.26(15) . . ?
O5B C3B C4B 109.94(16) . . ?
C2B C3B C4B 109.92(16) . . ?
O7B C4B C3B 109.00(15) . . ?
O7B C4B C5B 108.29(16) . . ?
C5B C4B C3B 109.70(16) . . ?
O1B C5B C4B 111.24(16) . . ?
O1B C5B C21B 106.47(17) . . ?
C21B C5B C4B 112.76(17) . . ?
O2B C6B C7B 111.69(17) . . ?
O11B C7B C6B 105.75(16) . . ?
O11B C7B C8B 103.66(15) . . ?
C6B C7B C8B 114.76(17) . . ?
O13B C8B C7B 106.69(15) . . ?
O13B C8B C9B 108.65(17) . . ?
C9B C8B C7B 112.57(16) . . ?
O15B C9B C8B 108.25(15) . . ?
O15B C9B C10B 106.09(17) . . ?
C8B C9B C10B 113.90(16) . . ?
O17B C10B C9B 105.42(17) . . ?
O17B C10B C11B 106.78(16) . . ?
C11B C10B C9B 114.37(18) . . ?
O19B C11B C10B 106.54(17) . . ?
O19B C11B C12B 109.4(2) . . ?
C12B C11B C10B 111.9(2) . . ?
C11B C12B C13B 111.1(3) . . ?
C13Z C12B C11B 116.9(4) . . ?
O3B C15B C16B 110.0(2) . . ?
O4B C15B O3B 123.3(2) . . ?
O4B C15B C16B 126.7(3) . . ?
O5B C17B C18B 111.2(2) . . ?
O6B C17B O5B 123.0(2) . . ?
O6B C17B C18B 125.8(2) . . ?
O7B C19B C20B 111.3(2) . . ?
O8B C19B O7B 123.5(2) . . ?
O8B C19B C20B 125.2(2) . . ?
O9B C21B C5B 102.8(3) . . ?
O9Z C21B C5B 112.1(5) . . ?
O9B C22B C23B 109.4(6) . . ?
O10B C22B O9B 125.0(7) . . ?
O10B C22B C23B 125.1(8) . . ?
O9Z C22B C23Z 109.8(9) . . ?
O10Z C22B O9Z 119.5(12) . . ?
O10Z C22B C23Z 129.9(12) . . ?
O11B C24B C25B 110.52(19) . . ?
O12B C24B O11B 123.3(2) . . ?
O12B C24B C25B 126.2(2) . . ?
O13B C26B C27B 110.1(2) . . ?
O14B C26B O13B 124.1(2) . . ?
O14B C26B C27B 125.9(2) . . ?
O15B C28B C29B 110.9(2) . . ?
O16B C28B O15B 123.8(2) . . ?
O16B C28B C29B 125.3(2) . . ?
O17B C30B C31B 109.9(2) . . ?
O18B C30B O17B 123.5(2) . . ?
O18B C30B C31B 126.6(3) . . ?
O19B C32B C33B 111.4(2) . . ?
O20B C32B O19B 123.1(3) . . ?
O20B C32B C33B 125.5(3) . . ?
C22B O9B C21B 115.0(6) . . ?
C14B C13B C12B 121.0(4) . . ?
C22B O9Z C21B 117.4(9) . . ?
C14Z C13Z C12B 118.8(8) . . ?



