# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_cu_dm16767_0m
_database_code_depnum_ccdc_archive 'CCDC 1530975'
_audit_update_record             
;
2017-02-05 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_audit_creation_date             2016-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H43 N O12, 2(H2 O)'
_chemical_formula_sum            'C35 H47 N O14'
_chemical_formula_weight         705.73
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.9022(5)
_cell_length_b                   14.9494(8)
_cell_length_c                   27.9430(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.499(5)
_cell_angle_gamma                90
_cell_volume                     3711.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2049
_cell_measurement_temperature    130
_cell_measurement_theta_max      58.778
_cell_measurement_theta_min      3.169
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1474 before and 0.0805 after correction.
The Ratio of minimum to maximum transmission is 0.8021.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1443
_diffrn_reflns_av_unetI/netI     0.1267
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29879
_diffrn_reflns_point_group_measured_fraction_full 0.788
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_theta_full        66.409
_diffrn_reflns_theta_max         66.409
_diffrn_reflns_theta_min         1.584
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.554
_reflns_Friedel_fraction_full    0.587
_reflns_Friedel_fraction_max     0.587
_reflns_number_gt                6556
_reflns_number_total             10325
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 1397 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         10325
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0937
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1563P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H26A,H26B} of O26, {H25A,H25B} of O25, {H28D,H28E} of O28,
   All C(H,H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H27A,H27B} of O27
2. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C7) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C26)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Riding coordinates:
 O4(H4), O5(H5), O6(H6), O10(H10), O11(H11), N1(H1), O16(H16), O17(H17),
 O18(H18), O22(H22), O23(H23), N2(H2A), O26(H26A,H26B), O25(H25A,H25B),
 O28(H28D,H28E)
3.b Free rotating group:
 O27(H27A,H27B)
3.c Ternary CH refined with riding coordinates:
 C4(H4A), C6(H6A), C7(H7), C8(H8), C9(H9), C10(H10A), C11(H11A), C12(H12),
 C13(H13), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48)
3.d Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C31(H31A,H31B), C50(H50A,H50B), C66(H66A,H66B)
3.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C20(H20), C37(H37), C38(H38), C55(H55)
3.f Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C40(H40A,
 H40B,H40C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4754(7) 0.8165(5) 0.5709(3) 0.0296(16) Uani 1 1 d . . . . .
O2 O 0.7260(8) 0.8614(5) 0.5683(2) 0.0307(16) Uani 1 1 d . . . . .
O3 O 0.7871(7) 1.0420(4) 0.4378(3) 0.0320(16) Uani 1 1 d . . . . .
O4 O 0.5246(8) 1.0682(5) 0.3861(3) 0.0374(18) Uani 1 1 d . . . . .
H4 H 0.608315 1.082681 0.397339 0.045 Uiso 1 1 d R . . . .
O5 O 0.1849(7) 0.9973(5) 0.4056(2) 0.0334(17) Uani 1 1 d . . . . .
H5 H 0.169453 0.944945 0.412680 0.040 Uiso 1 1 d R . . . .
O6 O 0.0068(8) 0.8576(5) 0.3710(2) 0.0324(16) Uani 1 1 d . . . . .
H6 H 0.041614 0.893120 0.391167 0.039 Uiso 1 1 d R . . . .
O7 O 0.1449(9) 0.6900(5) 0.2843(3) 0.043(2) Uani 1 1 d . . . . .
O8 O 0.1416(7) 0.6478(5) 0.3851(2) 0.0272(15) Uani 1 1 d . . . . .
O9 O 0.1364(8) 0.4821(5) 0.2919(2) 0.0370(18) Uani 1 1 d . . . . .
O10 O 0.7122(7) 0.5789(5) 0.4656(3) 0.0348(17) Uani 1 1 d . . . . .
H10 H 0.724072 0.592856 0.493924 0.042 Uiso 1 1 d R . . . .
O11 O 0.0900(7) 0.7553(5) 0.4546(2) 0.0280(15) Uani 1 1 d . . . . .
H11 H 0.079971 0.736361 0.427034 0.034 Uiso 1 1 d R . . . .
O12 O 0.7678(7) 0.6643(5) 0.5477(2) 0.0293(16) Uani 1 1 d . . . . .
N1 N 0.3270(9) 0.5272(6) 0.3444(3) 0.032(2) Uani 1 1 d . . . . .
H1 H 0.392898 0.501005 0.328029 0.039 Uiso 1 1 d R . . . .
C1 C 0.6364(10) 0.7895(6) 0.5802(3) 0.024(2) Uani 1 1 d . . . . .
C2 C 0.7572(10) 0.8712(7) 0.5210(3) 0.025(2) Uani 1 1 d . U . . .
H2 H 0.826701 0.830772 0.508231 0.030 Uiso 1 1 calc R . . . .
C3 C 0.6966(11) 0.9337(7) 0.4919(3) 0.028(2) Uani 1 1 d . U . . .
H3 H 0.616891 0.969480 0.502480 0.033 Uiso 1 1 calc R . . . .
C4 C 0.7521(10) 0.9491(7) 0.4422(3) 0.025(2) Uani 1 1 d . U . . .
H4A H 0.847721 0.914692 0.440002 0.030 Uiso 1 1 calc R . . . .
C5 C 0.9130(11) 1.0699(7) 0.4696(4) 0.035(2) Uani 1 1 d . . . . .
H5A H 0.941214 1.131372 0.461820 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.998721 1.030043 0.465542 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.884306 1.067196 0.502829 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.6443(11) 0.9203(6) 0.4002(4) 0.026(2) Uani 1 1 d . . . . .
H6A H 0.697618 0.932269 0.370366 0.032 Uiso 1 1 calc R . . . .
C7 C 0.4991(10) 0.9752(7) 0.3960(4) 0.025(2) Uani 1 1 d . U . . .
H7 H 0.452238 0.971630 0.427575 0.030 Uiso 1 1 calc R . . . .
C8 C 0.3809(11) 0.9426(7) 0.3571(3) 0.028(2) Uani 1 1 d . . . . .
H8 H 0.351967 0.880102 0.365493 0.034 Uiso 1 1 calc R . . . .
C9 C 0.2387(10) 1.0010(7) 0.3576(3) 0.024(2) Uani 1 1 d . . . . .
H9 H 0.268881 1.064180 0.351379 0.029 Uiso 1 1 calc R . . . .
C10 C 0.1087(11) 0.9774(7) 0.3218(4) 0.031(2) Uani 1 1 d . . . . .
H10A H 0.146642 0.985483 0.289120 0.037 Uiso 1 1 calc R . . . .
C11 C 0.0603(11) 0.8797(7) 0.3253(3) 0.024(2) Uani 1 1 d . . . . .
H11A H 0.148383 0.840568 0.319352 0.028 Uiso 1 1 calc R . . . .
C12 C -0.0688(11) 0.8552(6) 0.2899(3) 0.025(2) Uani 1 1 d . . . . .
H12 H -0.162715 0.890610 0.293592 0.030 Uiso 1 1 calc R . . . .
C13 C -0.0958(13) 0.7595(7) 0.2731(4) 0.036(3) Uani 1 1 d . . . . .
H13 H -0.203225 0.740469 0.267838 0.043 Uiso 1 1 calc R . . . .
C14 C 0.0106(12) 0.6912(7) 0.2929(4) 0.034(3) Uani 1 1 d . . . . .
C15 C -0.0521(11) 0.6214(6) 0.3252(4) 0.029(2) Uani 1 1 d . . . . .
H15A H -0.106049 0.575640 0.305170 0.035 Uiso 1 1 calc R . . . .
H15B H -0.126171 0.650180 0.345297 0.035 Uiso 1 1 calc R . . . .
C16 C 0.0688(10) 0.5746(6) 0.3583(3) 0.024(2) Uani 1 1 d . U . . .
C17 C 0.2811(10) 0.6279(6) 0.4082(3) 0.023(2) Uani 1 1 d . . . . .
C18 C 0.3737(11) 0.5691(7) 0.3868(3) 0.025(2) Uani 1 1 d . . . . .
C19 C 0.1805(11) 0.5261(7) 0.3279(3) 0.027(2) Uani 1 1 d . . . . .
C20 C 0.5175(11) 0.5538(7) 0.4080(3) 0.029(2) Uani 1 1 d . U . . .
H20 H 0.582415 0.512770 0.393547 0.035 Uiso 1 1 calc R . . . .
C21 C 0.5669(10) 0.5968(7) 0.4493(3) 0.027(2) Uani 1 1 d . . . . .
C22 C 0.4735(10) 0.6566(7) 0.4723(4) 0.025(2) Uani 1 1 d . . . . .
C23 C 0.5174(10) 0.7061(6) 0.5145(3) 0.023(2) Uani 1 1 d . . . . .
C24 C 0.4213(10) 0.7705(6) 0.5327(3) 0.022(2) Uani 1 1 d . . . . .
C25 C 0.2756(10) 0.7883(7) 0.5123(3) 0.025(2) Uani 1 1 d . . . . .
C26 C 0.2324(10) 0.7407(6) 0.4724(3) 0.0197(19) Uani 1 1 d . U . . .
C27 C 0.3253(10) 0.6738(6) 0.4506(3) 0.0197(19) Uani 1 1 d . . . . .
C28 C 0.1773(12) 0.8576(7) 0.5333(4) 0.037(3) Uani 1 1 d . . . . .
H28A H 0.166583 0.908816 0.511396 0.056 Uiso 1 1 calc GR . . . .
H28B H 0.223043 0.877504 0.564234 0.056 Uiso 1 1 calc GR . . . .
H28C H 0.077934 0.831919 0.537831 0.056 Uiso 1 1 calc GR . . . .
C29 C 0.6501(10) 0.7106(6) 0.5460(3) 0.023(2) Uani 1 1 d . U . . .
C30 C 0.0001(12) 0.5102(7) 0.3923(4) 0.034(2) Uani 1 1 d . . . . .
H30A H 0.079236 0.485506 0.414379 0.052 Uiso 1 1 calc GR . . . .
H30B H -0.049773 0.461529 0.374021 0.052 Uiso 1 1 calc GR . . . .
H30C H -0.073912 0.541824 0.410644 0.052 Uiso 1 1 calc GR . . . .
C31 C -0.0422(14) 0.8302(8) 0.2396(4) 0.039(3) Uani 1 1 d . . . . .
H31A H 0.063415 0.826708 0.230530 0.047 Uiso 1 1 calc R . . . .
H31B H -0.114665 0.852208 0.214045 0.047 Uiso 1 1 calc R . . . .
C32 C -0.0186(11) 1.0454(7) 0.3263(4) 0.034(2) Uani 1 1 d . . . . .
H32A H -0.099259 1.033273 0.301705 0.051 Uiso 1 1 calc GR . . . .
H32B H 0.020378 1.105985 0.321904 0.051 Uiso 1 1 calc GR . . . .
H32C H -0.058270 1.040469 0.358137 0.051 Uiso 1 1 calc GR . . . .
C33 C 0.4431(12) 0.9404(8) 0.3075(3) 0.034(2) Uani 1 1 d . . . . .
H33A H 0.538466 0.907492 0.308959 0.051 Uiso 1 1 calc GR . . . .
H33B H 0.459995 1.001686 0.296579 0.051 Uiso 1 1 calc GR . . . .
H33C H 0.370706 0.910585 0.284926 0.051 Uiso 1 1 calc GR . . . .
C34 C 0.6184(12) 0.8213(7) 0.4017(4) 0.036(3) Uani 1 1 d . . . . .
H34A H 0.715455 0.790308 0.405017 0.055 Uiso 1 1 calc GR . . . .
H34B H 0.563481 0.802237 0.371998 0.055 Uiso 1 1 calc GR . . . .
H34C H 0.559281 0.806710 0.429122 0.055 Uiso 1 1 calc GR . . . .
C35 C 0.6628(12) 0.7686(7) 0.6326(4) 0.032(2) Uani 1 1 d . . . . .
H35A H 0.766630 0.748124 0.639021 0.049 Uiso 1 1 calc GR . . . .
H35B H 0.593152 0.721525 0.641516 0.049 Uiso 1 1 calc GR . . . .
H35C H 0.645790 0.822535 0.651458 0.049 Uiso 1 1 calc GR . . . .
O13 O -0.0509(7) 0.1816(5) -0.0647(2) 0.0305(16) Uani 1 1 d . . . . .
O14 O 0.2055(7) 0.1486(5) -0.0699(2) 0.0332(17) Uani 1 1 d . . . . .
O15 O 0.3272(8) -0.0376(5) 0.0593(3) 0.0336(17) Uani 1 1 d . . . . .
O16 O 0.0760(8) -0.0584(5) 0.1042(3) 0.050(2) Uani 1 1 d . . . . .
H16 H 0.129542 -0.075224 0.083053 0.061 Uiso 1 1 d R . . . .
O17 O -0.2640(7) 0.0171(5) 0.0949(2) 0.0302(15) Uani 1 1 d . . . . .
H17 H -0.265634 0.070104 0.087384 0.036 Uiso 1 1 d R . . . .
O18 O -0.4308(8) 0.1461(5) 0.1381(2) 0.0324(17) Uani 1 1 d . . . . .
H18 H -0.391390 0.125069 0.114858 0.039 Uiso 1 1 d R . . . .
O19 O -0.2429(8) 0.3142(5) 0.2148(3) 0.0361(18) Uani 1 1 d . . . . .
O20 O -0.3206(7) 0.3601(5) 0.1169(2) 0.0314(16) Uani 1 1 d . . . . .
O21 O -0.2793(8) 0.5177(5) 0.2143(2) 0.0373(18) Uani 1 1 d . . . . .
O22 O 0.2190(8) 0.4261(6) 0.0354(3) 0.042(2) Uani 1 1 d . . . . .
H22 H 0.212904 0.423388 0.006025 0.050 Uiso 1 1 d R . . . .
O23 O -0.3967(7) 0.2473(5) 0.0503(2) 0.0278(16) Uani 1 1 d . . . . .
H23 H -0.394634 0.266636 0.077882 0.033 Uiso 1 1 d R . . . .
O24 O 0.2360(7) 0.3449(5) -0.0472(2) 0.0323(17) Uani 1 1 d . . . . .
N2 N -0.1199(9) 0.4832(6) 0.1570(3) 0.032(2) Uani 1 1 d . . . . .
H2A H -0.049409 0.514147 0.171345 0.038 Uiso 1 1 d R . . . .
C36 C 0.0952(10) 0.2174(7) -0.0783(4) 0.029(2) Uani 1 1 d . . . . .
C37 C 0.2597(12) 0.1376(7) -0.0228(4) 0.034(2) Uani 1 1 d . . . . .
H37 H 0.333190 0.178855 -0.010264 0.040 Uiso 1 1 calc R . . . .
C38 C 0.2162(11) 0.0736(7) 0.0062(4) 0.030(2) Uani 1 1 d . . . . .
H38 H 0.133707 0.036749 -0.004212 0.036 Uiso 1 1 calc R . . . .
C39 C 0.2923(12) 0.0574(7) 0.0546(3) 0.028(2) Uani 1 1 d . . . . .
H39 H 0.389592 0.090983 0.056329 0.034 Uiso 1 1 calc R . . . .
C40 C 0.4360(11) -0.0679(8) 0.0273(4) 0.035(3) Uani 1 1 d . . . . .
H40A H 0.390793 -0.068658 -0.005569 0.053 Uiso 1 1 calc GR . . . .
H40B H 0.469088 -0.128428 0.036421 0.053 Uiso 1 1 calc GR . . . .
H40C H 0.522785 -0.027443 0.029124 0.053 Uiso 1 1 calc GR . . . .
C41 C 0.2060(11) 0.0844(7) 0.0977(3) 0.027(2) Uani 1 1 d . . . . .
H41 H 0.270207 0.068419 0.127068 0.033 Uiso 1 1 calc R . . . .
C42 C 0.0547(11) 0.0341(8) 0.1006(4) 0.033(2) Uani 1 1 d . . . . .
H42 H -0.006251 0.045850 0.070005 0.039 Uiso 1 1 calc R . . . .
C43 C -0.0398(10) 0.0639(7) 0.1419(3) 0.027(2) Uani 1 1 d . . . . .
H43 H -0.070311 0.127685 0.136431 0.033 Uiso 1 1 calc R . . . .
C44 C -0.1823(11) 0.0061(7) 0.1409(3) 0.027(2) Uani 1 1 d . . . . .
H44 H -0.149682 -0.057768 0.143590 0.032 Uiso 1 1 calc R . . . .
C45 C -0.2920(11) 0.0232(7) 0.1800(4) 0.029(2) Uani 1 1 d . . . . .
H45 H -0.235677 0.011938 0.211476 0.034 Uiso 1 1 calc R . . . .
C46 C -0.3458(11) 0.1222(7) 0.1805(3) 0.026(2) Uani 1 1 d . . . . .
H46 H -0.255177 0.161748 0.183787 0.031 Uiso 1 1 calc R . . . .
C47 C -0.4432(12) 0.1418(7) 0.2208(3) 0.025(2) Uani 1 1 d . . . . .
H47 H -0.535927 0.104107 0.221299 0.030 Uiso 1 1 calc R . . . .
C48 C -0.4629(13) 0.2387(8) 0.2373(3) 0.034(2) Uani 1 1 d . . . . .
H48 H -0.565777 0.255125 0.246794 0.040 Uiso 1 1 calc R . . . .
C49 C -0.3827(12) 0.3079(7) 0.2124(4) 0.031(2) Uani 1 1 d . . . . .
C50 C -0.4719(11) 0.3743(7) 0.1821(3) 0.027(2) Uani 1 1 d . . . . .
H50A H -0.522076 0.416023 0.203535 0.032 Uiso 1 1 calc R . . . .
H50B H -0.551666 0.341843 0.162899 0.032 Uiso 1 1 calc R . . . .
C51 C -0.3806(11) 0.4281(7) 0.1485(3) 0.027(2) Uani 1 1 d . . . . .
C52 C -0.1901(10) 0.3802(7) 0.0938(3) 0.027(2) Uani 1 1 d . . . . .
C53 C -0.0897(11) 0.4409(7) 0.1143(4) 0.028(2) Uani 1 1 d . . . . .
C54 C -0.2540(11) 0.4788(7) 0.1766(4) 0.029(2) Uani 1 1 d . . . . .
C55 C 0.0462(11) 0.4570(7) 0.0929(4) 0.030(2) Uani 1 1 d . . . . .
H55 H 0.114564 0.500685 0.105885 0.036 Uiso 1 1 calc R . . . .
C56 C 0.0800(10) 0.4086(7) 0.0526(4) 0.028(2) Uani 1 1 d . . . . .
C57 C -0.0199(10) 0.3474(7) 0.0298(4) 0.027(2) Uani 1 1 d . . . . .
C58 C 0.0060(11) 0.2982(7) -0.0110(3) 0.027(2) Uani 1 1 d . . . . .
C59 C -0.0918(10) 0.2298(7) -0.0269(3) 0.025(2) Uani 1 1 d . . . . .
C60 C -0.2280(11) 0.2122(7) -0.0068(4) 0.026(2) Uani 1 1 d . . . . .
C61 C -0.2609(10) 0.2633(7) 0.0314(3) 0.024(2) Uani 1 1 d . . . . .
C62 C -0.1614(10) 0.3313(6) 0.0526(3) 0.022(2) Uani 1 1 d . . . . .
C63 C -0.3313(12) 0.1394(8) -0.0274(4) 0.039(3) Uani 1 1 d . . . . .
H63A H -0.401812 0.165035 -0.051973 0.058 Uiso 1 1 calc GR . . . .
H63B H -0.387581 0.113329 -0.001753 0.058 Uiso 1 1 calc GR . . . .
H63C H -0.271163 0.092753 -0.041778 0.058 Uiso 1 1 calc GR . . . .
C64 C 0.1244(11) 0.2959(7) -0.0440(3) 0.027(2) Uani 1 1 d . . . . .
C65 C -0.4734(12) 0.4962(8) 0.1183(4) 0.037(3) Uani 1 1 d . . . . .
H65A H -0.406944 0.529807 0.098144 0.055 Uiso 1 1 calc GR . . . .
H65B H -0.522689 0.537676 0.139570 0.055 Uiso 1 1 calc GR . . . .
H65C H -0.549847 0.464834 0.097971 0.055 Uiso 1 1 calc GR . . . .
C66 C -0.3796(13) 0.1702(8) 0.2687(4) 0.037(3) Uani 1 1 d . . . . .
H66A H -0.268897 0.176063 0.273248 0.045 Uiso 1 1 calc R . . . .
H66B H -0.429489 0.148129 0.297125 0.045 Uiso 1 1 calc R . . . .
C67 C -0.4212(12) -0.0435(8) 0.1759(4) 0.038(3) Uani 1 1 d . . . . .
H67A H -0.492642 -0.030134 0.200295 0.057 Uiso 1 1 calc GR . . . .
H67B H -0.381680 -0.104234 0.180926 0.057 Uiso 1 1 calc GR . . . .
H67C H -0.472548 -0.039277 0.143983 0.057 Uiso 1 1 calc GR . . . .
C68 C 0.0510(13) 0.0576(8) 0.1898(4) 0.041(3) Uani 1 1 d . . . . .
H68A H 0.079675 -0.004819 0.196058 0.062 Uiso 1 1 calc GR . . . .
H68B H -0.010048 0.079154 0.215473 0.062 Uiso 1 1 calc GR . . . .
H68C H 0.141909 0.094378 0.188783 0.062 Uiso 1 1 calc GR . . . .
C69 C 0.1882(13) 0.1851(8) 0.0975(4) 0.041(3) Uani 1 1 d . . . . .
H69A H 0.104632 0.201931 0.074853 0.061 Uiso 1 1 calc GR . . . .
H69B H 0.281252 0.212941 0.087825 0.061 Uiso 1 1 calc GR . . . .
H69C H 0.167157 0.205542 0.129743 0.061 Uiso 1 1 calc GR . . . .
C70 C 0.0876(13) 0.2399(8) -0.1295(4) 0.039(3) Uani 1 1 d . . . . .
H70A H 0.186830 0.259711 -0.138623 0.058 Uiso 1 1 calc GR . . . .
H70B H 0.014182 0.287931 -0.135815 0.058 Uiso 1 1 calc GR . . . .
H70C H 0.056683 0.186945 -0.148346 0.058 Uiso 1 1 calc GR . . . .
O27 O 0.9897(16) 0.3113(8) 0.2905(5) 0.085(4) Uani 1 1 d . . . . .
H27A H 0.987317 0.255052 0.298477 0.128 Uiso 1 1 d G . . . .
H27B H 0.963945 0.316869 0.260123 0.128 Uiso 1 1 d G . . . .
O26 O 0.5690(11) 0.4566(7) 0.2965(3) 0.067(3) Uani 1 1 d . . . . .
H26A H 0.570596 0.502651 0.278682 0.081 Uiso 1 1 d R . . . .
H26B H 0.588286 0.471631 0.325482 0.081 Uiso 1 1 d R . . . .
O25 O 0.1578(9) 0.5497(8) 0.1991(3) 0.066(3) Uani 1 1 d . . . . .
H25A H 0.197016 0.601357 0.201986 0.080 Uiso 1 1 d R . . . .
H25B H 0.161606 0.523817 0.226186 0.080 Uiso 1 1 d R . . . .
O28 O 0.7518(15) 0.3407(9) 0.3457(4) 0.102(4) Uani 1 1 d . . . . .
H28D H 0.717416 0.287603 0.345056 0.122 Uiso 1 1 d R . . . .
H28E H 0.793306 0.351323 0.319636 0.122 Uiso 1 1 d 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
O1 C1 1.496(11) . ?
O1 C24 1.335(11) . ?
O2 C1 1.391(11) . ?
O2 C2 1.376(11) . ?
O3 C4 1.431(12) . ?
O3 C5 1.448(12) . ?
O4 H4 0.8194 . ?
O4 C7 1.439(12) . ?
O5 H5 0.8204 . ?
O5 C9 1.452(11) . ?
O6 H6 0.8204 . ?
O6 C11 1.429(11) . ?
O7 C14 1.234(13) . ?
O8 C16 1.455(11) . ?
O8 C17 1.397(11) . ?
O9 C19 1.245(12) . ?
O10 H10 0.8201 . ?
O10 C21 1.371(11) . ?
O11 H11 0.8206 . ?
O11 C26 1.351(11) . ?
O12 C29 1.254(11) . ?
N1 H1 0.8596 . ?
N1 C18 1.382(12) . ?
N1 C19 1.357(13) . ?
C1 C29 1.527(13) . ?
C1 C35 1.500(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.330(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.520(13) . ?
C4 H4A 1.0000 . ?
C4 C6 1.532(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 1.0000 . ?
C6 C7 1.530(13) . ?
C6 C34 1.499(14) . ?
C7 H7 1.0000 . ?
C7 C8 1.545(13) . ?
C8 H8 1.0000 . ?
C8 C9 1.538(13) . ?
C8 C33 1.526(13) . ?
C9 H9 1.0000 . ?
C9 C10 1.525(13) . ?
C10 H10A 1.0000 . ?
C10 C11 1.528(13) . ?
C10 C32 1.534(14) . ?
C11 H11A 1.0000 . ?
C11 C12 1.514(12) . ?
C12 H12 1.0000 . ?
C12 C13 1.522(14) . ?
C12 C31 1.488(14) . ?
C13 H13 1.0000 . ?
C13 C14 1.477(15) . ?
C13 C31 1.508(15) . ?
C14 C15 1.509(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.542(13) . ?
C16 C19 1.529(13) . ?
C16 C30 1.509(13) . ?
C17 C18 1.367(13) . ?
C17 C27 1.405(13) . ?
C18 C20 1.397(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(14) . ?
C21 C22 1.404(13) . ?
C22 C23 1.426(13) . ?
C22 C27 1.441(13) . ?
C23 C24 1.403(13) . ?
C23 C29 1.431(13) . ?
C24 C25 1.410(13) . ?
C25 C26 1.358(13) . ?
C25 C28 1.498(13) . ?
C26 C27 1.456(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O13 C36 1.478(11) . ?
O13 C59 1.348(12) . ?
O14 C36 1.432(11) . ?
O14 C37 1.384(13) . ?
O15 C39 1.459(12) . ?
O15 C40 1.431(12) . ?
O16 H16 0.8208 . ?
O16 C42 1.399(14) . ?
O17 H17 0.8196 . ?
O17 C44 1.449(11) . ?
O18 H18 0.8206 . ?
O18 C46 1.411(11) . ?
O19 C49 1.246(12) . ?
O20 C51 1.468(11) . ?
O20 C52 1.396(11) . ?
O21 C54 1.236(12) . ?
O22 H22 0.8196 . ?
O22 C56 1.380(11) . ?
O23 H23 0.8211 . ?
O23 C61 1.369(10) . ?
O24 C64 1.242(12) . ?
N2 H2A 0.8595 . ?
N2 C53 1.390(13) . ?
N2 C54 1.346(12) . ?
C36 C64 1.528(15) . ?
C36 C70 1.467(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.325(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.495(14) . ?
C39 H39 1.0000 . ?
C39 C41 1.522(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 1.0000 . ?
C41 C42 1.549(14) . ?
C41 C69 1.513(15) . ?
C42 H42 1.0000 . ?
C42 C43 1.535(13) . ?
C43 H43 1.0000 . ?
C43 C44 1.533(13) . ?
C43 C68 1.525(13) . ?
C44 H44 1.0000 . ?
C44 C45 1.530(13) . ?
C45 H45 1.0000 . ?
C45 C46 1.555(14) . ?
C45 C67 1.522(15) . ?
C46 H46 1.0000 . ?
C46 C47 1.492(13) . ?
C47 H47 1.0000 . ?
C47 C48 1.533(14) . ?
C47 C66 1.483(15) . ?
C48 H48 1.0000 . ?
C48 C49 1.457(14) . ?
C48 C66 1.513(15) . ?
C49 C50 1.500(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.511(13) . ?
C51 C54 1.534(14) . ?
C51 C65 1.531(13) . ?
C52 C53 1.373(13) . ?
C52 C62 1.400(13) . ?
C53 C55 1.403(14) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(14) . ?
C56 C57 1.402(14) . ?
C57 C58 1.387(14) . ?
C57 C62 1.466(12) . ?
C58 C59 1.398(14) . ?
C58 C64 1.443(13) . ?
C59 C60 1.392(14) . ?
C60 C61 1.359(14) . ?
C60 C63 1.516(14) . ?
C61 C62 1.451(13) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O27 H27A 0.8700 . ?
O27 H27B 0.8701 . ?
O26 H26A 0.8494 . ?
O26 H26B 0.8491 . ?
O25 H25A 0.8499 . ?
O25 H25B 0.8497 . ?
O28 H28D 0.8501 . ?
O28 H28E 0.8506 . ?

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
C24 O1 C1 107.2(7) . . ?
C2 O2 C1 117.7(7) . . ?
C4 O3 C5 113.0(8) . . ?
C7 O4 H4 109.4 . . ?
C9 O5 H5 109.2 . . ?
C11 O6 H6 109.3 . . ?
C17 O8 C16 115.7(7) . . ?
C21 O10 H10 109.5 . . ?
C26 O11 H11 109.7 . . ?
C18 N1 H1 118.9 . . ?
C19 N1 H1 119.1 . . ?
C19 N1 C18 121.9(8) . . ?
O1 C1 C29 102.2(7) . . ?
O1 C1 C35 108.5(8) . . ?
O2 C1 O1 107.8(7) . . ?
O2 C1 C29 112.2(8) . . ?
O2 C1 C35 109.6(8) . . ?
C35 C1 C29 115.9(8) . . ?
O2 C2 H2 117.8 . . ?
C3 C2 O2 124.3(9) . . ?
C3 C2 H2 117.8 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(9) . . ?
C4 C3 H3 119.3 . . ?
O3 C4 C3 108.2(8) . . ?
O3 C4 H4A 107.7 . . ?
O3 C4 C6 109.6(8) . . ?
C3 C4 H4A 107.7 . . ?
C3 C4 C6 115.8(8) . . ?
C6 C4 H4A 107.7 . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
O3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 106.4 . . ?
C7 C6 C4 113.2(8) . . ?
C7 C6 H6A 106.4 . . ?
C34 C6 C4 110.3(9) . . ?
C34 C6 H6A 106.4 . . ?
C34 C6 C7 113.6(9) . . ?
O4 C7 C6 113.0(8) . . ?
O4 C7 H7 107.5 . . ?
O4 C7 C8 106.2(8) . . ?
C6 C7 H7 107.5 . . ?
C6 C7 C8 114.9(8) . . ?
C8 C7 H7 107.5 . . ?
C7 C8 H8 107.8 . . ?
C9 C8 C7 109.9(8) . . ?
C9 C8 H8 107.8 . . ?
C33 C8 C7 112.1(8) . . ?
C33 C8 H8 107.8 . . ?
C33 C8 C9 111.4(8) . . ?
O5 C9 C8 107.7(7) . . ?
O5 C9 H9 107.8 . . ?
O5 C9 C10 108.5(8) . . ?
C8 C9 H9 107.8 . . ?
C10 C9 C8 117.0(8) . . ?
C10 C9 H9 107.8 . . ?
C9 C10 H10A 106.7 . . ?
C9 C10 C11 112.6(8) . . ?
C9 C10 C32 109.1(8) . . ?
C11 C10 H10A 106.7 . . ?
C11 C10 C32 114.6(8) . . ?
C32 C10 H10A 106.7 . . ?
O6 C11 C10 112.9(8) . . ?
O6 C11 H11A 108.7 . . ?
O6 C11 C12 104.3(7) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 C10 113.2(8) . . ?
C12 C11 H11A 108.7 . . ?
C11 C12 H12 114.3 . . ?
C11 C12 C13 121.9(8) . . ?
C13 C12 H12 114.3 . . ?
C31 C12 C11 121.3(9) . . ?
C31 C12 H12 114.3 . . ?
C31 C12 C13 60.1(7) . . ?
C12 C13 H13 116.4 . . ?
C14 C13 C12 116.7(9) . . ?
C14 C13 H13 116.4 . . ?
C14 C13 C31 119.8(10) . . ?
C31 C13 C12 58.8(7) . . ?
C31 C13 H13 116.4 . . ?
O7 C14 C13 122.9(10) . . ?
O7 C14 C15 120.3(10) . . ?
C13 C14 C15 116.7(10) . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C14 C15 C16 113.7(8) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
O8 C16 C15 103.8(7) . . ?
O8 C16 C19 111.0(7) . . ?
O8 C16 C30 109.9(8) . . ?
C19 C16 C15 109.7(8) . . ?
C30 C16 C15 111.8(8) . . ?
C30 C16 C19 110.5(8) . . ?
O8 C17 C27 118.8(8) . . ?
C18 C17 O8 118.5(8) . . ?
C18 C17 C27 122.5(8) . . ?
N1 C18 C20 120.6(9) . . ?
C17 C18 N1 120.6(9) . . ?
C17 C18 C20 118.7(9) . . ?
O9 C19 N1 122.0(9) . . ?
O9 C19 C16 121.0(9) . . ?
N1 C19 C16 116.8(8) . . ?
C18 C20 H20 119.3 . . ?
C21 C20 C18 121.3(9) . . ?
C21 C20 H20 119.3 . . ?
O10 C21 C22 123.1(8) . . ?
C20 C21 O10 115.8(9) . . ?
C20 C21 C22 121.1(9) . . ?
C21 C22 C23 124.7(8) . . ?
C21 C22 C27 118.2(8) . . ?
C23 C22 C27 117.0(8) . . ?
C22 C23 C29 135.0(9) . . ?
C24 C23 C22 120.8(8) . . ?
C24 C23 C29 104.1(8) . . ?
O1 C24 C23 116.4(8) . . ?
O1 C24 C25 120.2(8) . . ?
C23 C24 C25 123.4(8) . . ?
C24 C25 C28 121.2(9) . . ?
C26 C25 C24 116.1(8) . . ?
C26 C25 C28 122.7(9) . . ?
O11 C26 C25 115.5(8) . . ?
O11 C26 C27 120.0(8) . . ?
C25 C26 C27 124.4(8) . . ?
C17 C27 C22 118.1(8) . . ?
C17 C27 C26 123.5(8) . . ?
C22 C27 C26 118.3(8) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O12 C29 C1 120.1(8) . . ?
O12 C29 C23 130.7(9) . . ?
C23 C29 C1 109.1(8) . . ?
C16 C30 H30A 109.5 . . ?
C16 C30 H30B 109.5 . . ?
C16 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C31 C13 61.1(7) . . ?
C12 C31 H31A 117.7 . . ?
C12 C31 H31B 117.7 . . ?
C13 C31 H31A 117.7 . . ?
C13 C31 H31B 117.7 . . ?
H31A C31 H31B 114.8 . . ?
C10 C32 H32A 109.5 . . ?
C10 C32 H32B 109.5 . . ?
C10 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C8 C33 H33A 109.5 . . ?
C8 C33 H33B 109.5 . . ?
C8 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C6 C34 H34A 109.5 . . ?
C6 C34 H34B 109.5 . . ?
C6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C1 C35 H35A 109.5 . . ?
C1 C35 H35B 109.5 . . ?
C1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C59 O13 C36 106.9(8) . . ?
C37 O14 C36 115.9(8) . . ?
C40 O15 C39 113.6(8) . . ?
C42 O16 H16 109.5 . . ?
C44 O17 H17 109.6 . . ?
C46 O18 H18 109.5 . . ?
C52 O20 C51 118.2(8) . . ?
C56 O22 H22 109.5 . . ?
C61 O23 H23 109.3 . . ?
C53 N2 H2A 118.2 . . ?
C54 N2 H2A 118.4 . . ?
C54 N2 C53 123.4(9) . . ?
O13 C36 C64 103.6(8) . . ?
O14 C36 O13 107.7(8) . . ?
O14 C36 C64 111.1(8) . . ?
O14 C36 C70 108.4(8) . . ?
C70 C36 O13 110.1(9) . . ?
C70 C36 C64 115.6(9) . . ?
O14 C37 H37 117.7 . . ?
C38 C37 O14 124.7(10) . . ?
C38 C37 H37 117.7 . . ?
C37 C38 H38 118.8 . . ?
C37 C38 C39 122.5(9) . . ?
C39 C38 H38 118.8 . . ?
O15 C39 C38 108.8(8) . . ?
O15 C39 H39 107.8 . . ?
O15 C39 C41 107.6(8) . . ?
C38 C39 H39 107.8 . . ?
C38 C39 C41 116.8(8) . . ?
C41 C39 H39 107.8 . . ?
O15 C40 H40A 109.5 . . ?
O15 C40 H40B 109.5 . . ?
O15 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41 107.2 . . ?
C39 C41 C42 113.3(8) . . ?
C42 C41 H41 107.2 . . ?
C69 C41 C39 108.6(9) . . ?
C69 C41 H41 107.2 . . ?
C69 C41 C42 113.0(9) . . ?
O16 C42 C41 111.7(8) . . ?
O16 C42 H42 107.3 . . ?
O16 C42 C43 108.1(9) . . ?
C41 C42 H42 107.3 . . ?
C43 C42 C41 114.6(8) . . ?
C43 C42 H42 107.3 . . ?
C42 C43 H43 108.5 . . ?
C44 C43 C42 108.3(8) . . ?
C44 C43 H43 108.5 . . ?
C68 C43 C42 110.9(8) . . ?
C68 C43 H43 108.5 . . ?
C68 C43 C44 112.0(8) . . ?
O17 C44 C43 108.8(7) . . ?
O17 C44 H44 107.5 . . ?
O17 C44 C45 107.9(7) . . ?
C43 C44 H44 107.5 . . ?
C45 C44 C43 117.2(8) . . ?
C45 C44 H44 107.5 . . ?
C44 C45 H45 106.9 . . ?
C44 C45 C46 112.0(8) . . ?
C46 C45 H45 106.9 . . ?
C67 C45 C44 110.5(8) . . ?
C67 C45 H45 106.9 . . ?
C67 C45 C46 113.1(8) . . ?
O18 C46 C45 112.5(8) . . ?
O18 C46 H46 108.5 . . ?
O18 C46 C47 106.0(8) . . ?
C45 C46 H46 108.5 . . ?
C47 C46 C45 112.7(8) . . ?
C47 C46 H46 108.5 . . ?
C46 C47 H47 114.7 . . ?
C46 C47 C48 119.6(9) . . ?
C48 C47 H47 114.7 . . ?
C66 C47 C46 122.0(9) . . ?
C66 C47 H47 114.7 . . ?
C66 C47 C48 60.2(7) . . ?
C47 C48 H48 115.8 . . ?
C49 C48 C47 117.3(8) . . ?
C49 C48 H48 115.8 . . ?
C49 C48 C66 121.3(10) . . ?
C66 C48 C47 58.3(7) . . ?
C66 C48 H48 115.8 . . ?
O19 C49 C48 123.0(10) . . ?
O19 C49 C50 118.2(9) . . ?
C48 C49 C50 118.7(9) . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
C49 C50 C51 114.6(8) . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
O20 C51 C50 103.5(8) . . ?
O20 C51 C54 111.5(8) . . ?
O20 C51 C65 109.5(8) . . ?
C50 C51 C54 110.6(8) . . ?
C50 C51 C65 113.8(8) . . ?
C65 C51 C54 108.0(9) . . ?
O20 C52 C62 117.8(8) . . ?
C53 C52 O20 119.2(9) . . ?
C53 C52 C62 122.7(8) . . ?
N2 C53 C55 120.3(9) . . ?
C52 C53 N2 120.2(9) . . ?
C52 C53 C55 119.5(9) . . ?
O21 C54 N2 122.5(9) . . ?
O21 C54 C51 120.1(8) . . ?
N2 C54 C51 117.2(8) . . ?
C53 C55 H55 120.2 . . ?
C56 C55 C53 119.5(9) . . ?
C56 C55 H55 120.2 . . ?
O22 C56 C55 115.4(9) . . ?
O22 C56 C57 121.4(9) . . ?
C55 C56 C57 123.1(9) . . ?
C56 C57 C62 116.5(9) . . ?
C58 C57 C56 126.0(9) . . ?
C58 C57 C62 117.4(9) . . ?
C57 C58 C59 121.2(8) . . ?
C57 C58 C64 134.6(10) . . ?
C59 C58 C64 104.1(9) . . ?
O13 C59 C58 116.6(8) . . ?
O13 C59 C60 120.0(9) . . ?
C60 C59 C58 123.4(9) . . ?
C59 C60 C63 120.3(9) . . ?
C61 C60 C59 116.5(9) . . ?
C61 C60 C63 123.2(9) . . ?
O23 C61 C62 119.8(8) . . ?
C60 C61 O23 116.3(9) . . ?
C60 C61 C62 123.9(8) . . ?
C52 C62 C57 118.5(8) . . ?
C52 C62 C61 124.3(8) . . ?
C61 C62 C57 117.2(8) . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O24 C64 C36 120.9(8) . . ?
O24 C64 C58 130.6(10) . . ?
C58 C64 C36 108.5(9) . . ?
C51 C65 H65A 109.5 . . ?
C51 C65 H65B 109.5 . . ?
C51 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C47 C66 C48 61.5(7) . . ?
C47 C66 H66A 117.6 . . ?
C47 C66 H66B 117.6 . . ?
C48 C66 H66A 117.6 . . ?
C48 C66 H66B 117.6 . . ?
H66A C66 H66B 114.7 . . ?
C45 C67 H67A 109.5 . . ?
C45 C67 H67B 109.5 . . ?
C45 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C43 C68 H68A 109.5 . . ?
C43 C68 H68B 109.5 . . ?
C43 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C41 C69 H69A 109.5 . . ?
C41 C69 H69B 109.5 . . ?
C41 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C36 C70 H70A 109.5 . . ?
C36 C70 H70B 109.5 . . ?
C36 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H27A O27 H27B 109.5 . . ?
H26A O26 H26B 109.5 . . ?
H25A O25 H25B 109.5 . . ?
H28D O28 H28E 109.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O3 0.82 1.99 2.699(10) 144.5 .
O5 H5 O6 0.82 2.22 2.760(10) 123.1 .
O6 H6 O5 0.82 2.04 2.760(10) 146.7 .
O10 H10 O12 0.82 1.86 2.645(10) 158.8 .
O11 H11 O8 0.82 1.87 2.584(9) 144.4 .
N1 H1 O26 0.86 1.96 2.811(12) 169.6 .
O16 H16 O15 0.82 2.00 2.649(10) 135.6 .
O18 H18 O17 0.82 2.07 2.758(10) 141.3 .
O22 H22 O24 0.82 1.92 2.620(10) 143.5 .
O23 H23 O20 0.82 1.87 2.571(9) 142.9 .
N2 H2A O25 0.86 2.03 2.851(12) 160.2 .
O26 H26A O21 0.85 2.32 2.881(11) 124.3 1_655
O25 H25B O9 0.85 1.97 2.803(11) 167.8 .
O28 H28E O27 0.85 2.06 2.73(2) 134.9 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C29 O12 -172.5(8) . . . . ?
O1 C1 C29 C23 10.1(10) . . . . ?
O1 C24 C25 C26 177.5(9) . . . . ?
O1 C24 C25 C28 -1.1(15) . . . . ?
O2 C1 C29 O12 72.3(11) . . . . ?
O2 C1 C29 C23 -105.2(9) . . . . ?
O2 C2 C3 C4 171.3(9) . . . . ?
O3 C4 C6 C7 -56.9(11) . . . . ?
O3 C4 C6 C34 174.5(8) . . . . ?
O4 C7 C8 C9 -56.2(10) . . . . ?
O4 C7 C8 C33 68.3(11) . . . . ?
O5 C9 C10 C11 -67.9(11) . . . . ?
O5 C9 C10 C32 60.5(10) . . . . ?
O6 C11 C12 C13 -81.2(11) . . . . ?
O6 C11 C12 C31 -153.2(9) . . . . ?
O7 C14 C15 C16 20.1(14) . . . . ?
O8 C16 C19 O9 -157.1(9) . . . . ?
O8 C16 C19 N1 28.4(12) . . . . ?
O8 C17 C18 N1 -3.1(14) . . . . ?
O8 C17 C18 C20 175.5(8) . . . . ?
O8 C17 C27 C22 -176.1(8) . . . . ?
O8 C17 C27 C26 0.9(14) . . . . ?
O10 C21 C22 C23 0.7(16) . . . . ?
O10 C21 C22 C27 176.7(9) . . . . ?
O11 C26 C27 C17 6.5(14) . . . . ?
O11 C26 C27 C22 -176.5(8) . . . . ?
N1 C18 C20 C21 178.1(10) . . . . ?
C1 O1 C24 C23 5.5(11) . . . . ?
C1 O1 C24 C25 -173.7(9) . . . . ?
C1 O2 C2 C3 106.6(11) . . . . ?
C2 O2 C1 O1 -83.7(9) . . . . ?
C2 O2 C1 C29 28.0(11) . . . . ?
C2 O2 C1 C35 158.3(8) . . . . ?
C2 C3 C4 O3 -127.2(10) . . . . ?
C2 C3 C4 C6 109.4(11) . . . . ?
C3 C4 C6 C7 65.7(11) . . . . ?
C3 C4 C6 C34 -62.9(11) . . . . ?
C4 C6 C7 O4 63.5(11) . . . . ?
C4 C6 C7 C8 -174.4(8) . . . . ?
C5 O3 C4 C3 65.9(10) . . . . ?
C5 O3 C4 C6 -167.0(8) . . . . ?
C6 C7 C8 C9 178.1(8) . . . . ?
C6 C7 C8 C33 -57.4(12) . . . . ?
C7 C8 C9 O5 -56.8(10) . . . . ?
C7 C8 C9 C10 -179.2(8) . . . . ?
C8 C9 C10 C11 54.1(12) . . . . ?
C8 C9 C10 C32 -177.4(8) . . . . ?
C9 C10 C11 O6 61.8(11) . . . . ?
C9 C10 C11 C12 180.0(8) . . . . ?
C10 C11 C12 C13 155.7(10) . . . . ?
C10 C11 C12 C31 83.7(12) . . . . ?
C11 C12 C13 C14 -0.1(15) . . . . ?
C11 C12 C13 C31 -110.4(11) . . . . ?
C11 C12 C31 C13 111.3(10) . . . . ?
C12 C13 C14 O7 -65.8(15) . . . . ?
C12 C13 C14 C15 113.6(11) . . . . ?
C13 C14 C15 C16 -159.3(9) . . . . ?
C14 C13 C31 C12 -105.0(11) . . . . ?
C14 C15 C16 O8 57.6(10) . . . . ?
C14 C15 C16 C19 -61.1(11) . . . . ?
C14 C15 C16 C30 176.0(9) . . . . ?
C15 C16 C19 O9 -42.9(13) . . . . ?
C15 C16 C19 N1 142.6(9) . . . . ?
C16 O8 C17 C18 34.4(11) . . . . ?
C16 O8 C17 C27 -150.2(8) . . . . ?
C17 O8 C16 C15 -163.3(7) . . . . ?
C17 O8 C16 C19 -45.6(10) . . . . ?
C17 O8 C16 C30 76.9(10) . . . . ?
C17 C18 C20 C21 -0.4(15) . . . . ?
C18 N1 C19 O9 -173.8(10) . . . . ?
C18 N1 C19 C16 0.7(14) . . . . ?
C18 C17 C27 C22 -1.0(14) . . . . ?
C18 C17 C27 C26 176.1(9) . . . . ?
C18 C20 C21 O10 -177.5(9) . . . . ?
C18 C20 C21 C22 1.3(16) . . . . ?
C19 N1 C18 C17 -14.9(15) . . . . ?
C19 N1 C18 C20 166.6(9) . . . . ?
C20 C21 C22 C23 -177.9(10) . . . . ?
C20 C21 C22 C27 -1.9(15) . . . . ?
C21 C22 C23 C24 174.2(9) . . . . ?
C21 C22 C23 C29 -3.0(18) . . . . ?
C21 C22 C27 C17 1.7(13) . . . . ?
C21 C22 C27 C26 -175.5(9) . . . . ?
C22 C23 C24 O1 -176.8(9) . . . . ?
C22 C23 C24 C25 2.4(15) . . . . ?
C22 C23 C29 O12 -6.8(19) . . . . ?
C22 C23 C29 C1 170.3(11) . . . . ?
C23 C22 C27 C17 178.1(9) . . . . ?
C23 C22 C27 C26 0.9(13) . . . . ?
C23 C24 C25 C26 -1.6(15) . . . . ?
C23 C24 C25 C28 179.8(10) . . . . ?
C24 O1 C1 O2 109.3(8) . . . . ?
C24 O1 C1 C29 -9.1(10) . . . . ?
C24 O1 C1 C35 -132.0(8) . . . . ?
C24 C23 C29 O12 175.7(10) . . . . ?
C24 C23 C29 C1 -7.2(10) . . . . ?
C24 C25 C26 O11 176.9(8) . . . . ?
C24 C25 C26 C27 0.5(15) . . . . ?
C25 C26 C27 C17 -177.2(10) . . . . ?
C25 C26 C27 C22 -0.2(14) . . . . ?
C27 C17 C18 N1 -178.2(9) . . . . ?
C27 C17 C18 C20 0.3(14) . . . . ?
C27 C22 C23 C24 -1.9(14) . . . . ?
C27 C22 C23 C29 -179.1(10) . . . . ?
C28 C25 C26 O11 -4.5(14) . . . . ?
C28 C25 C26 C27 179.1(9) . . . . ?
C29 C23 C24 O1 1.2(12) . . . . ?
C29 C23 C24 C25 -179.7(9) . . . . ?
C30 C16 C19 O9 80.8(12) . . . . ?
C30 C16 C19 N1 -93.7(10) . . . . ?
C31 C12 C13 C14 110.2(12) . . . . ?
C31 C13 C14 O7 1.9(16) . . . . ?
C31 C13 C14 C15 -178.7(9) . . . . ?
C32 C10 C11 O6 -63.8(11) . . . . ?
C32 C10 C11 C12 54.4(12) . . . . ?
C33 C8 C9 O5 178.4(8) . . . . ?
C33 C8 C9 C10 55.9(12) . . . . ?
C34 C6 C7 O4 -169.7(9) . . . . ?
C34 C6 C7 C8 -47.6(12) . . . . ?
C35 C1 C29 O12 -54.7(13) . . . . ?
C35 C1 C29 C23 127.9(9) . . . . ?
O13 C36 C64 O24 -176.1(8) . . . . ?
O13 C36 C64 C58 4.2(10) . . . . ?
O13 C59 C60 C61 179.6(9) . . . . ?
O13 C59 C60 C63 -0.4(15) . . . . ?
O14 C36 C64 O24 68.6(11) . . . . ?
O14 C36 C64 C58 -111.1(9) . . . . ?
O14 C37 C38 C39 171.8(9) . . . . ?
O15 C39 C41 C42 -61.7(11) . . . . ?
O15 C39 C41 C69 171.9(8) . . . . ?
O16 C42 C43 C44 -52.8(11) . . . . ?
O16 C42 C43 C68 70.4(11) . . . . ?
O17 C44 C45 C46 -66.4(10) . . . . ?
O17 C44 C45 C67 60.7(11) . . . . ?
O18 C46 C47 C48 -76.9(11) . . . . ?
O18 C46 C47 C66 -148.3(9) . . . . ?
O19 C49 C50 C51 13.9(13) . . . . ?
O20 C51 C54 O21 -158.0(9) . . . . ?
O20 C51 C54 N2 25.9(12) . . . . ?
O20 C52 C53 N2 -1.4(15) . . . . ?
O20 C52 C53 C55 175.9(9) . . . . ?
O20 C52 C62 C57 -176.0(9) . . . . ?
O20 C52 C62 C61 2.1(15) . . . . ?
O22 C56 C57 C58 0.3(16) . . . . ?
O22 C56 C57 C62 177.3(9) . . . . ?
O23 C61 C62 C52 3.9(15) . . . . ?
O23 C61 C62 C57 -178.0(9) . . . . ?
N2 C53 C55 C56 174.5(9) . . . . ?
C36 O13 C59 C58 0.7(12) . . . . ?
C36 O13 C59 C60 178.6(9) . . . . ?
C36 O14 C37 C38 101.5(12) . . . . ?
C37 O14 C36 O13 -79.3(10) . . . . ?
C37 O14 C36 C64 33.5(11) . . . . ?
C37 O14 C36 C70 161.6(9) . . . . ?
C37 C38 C39 O15 -130.3(10) . . . . ?
C37 C38 C39 C41 107.7(11) . . . . ?
C38 C39 C41 C42 60.9(12) . . . . ?
C38 C39 C41 C69 -65.5(11) . . . . ?
C39 C41 C42 O16 60.2(12) . . . . ?
C39 C41 C42 C43 -176.4(8) . . . . ?
C40 O15 C39 C38 65.8(10) . . . . ?
C40 O15 C39 C41 -166.9(8) . . . . ?
C41 C42 C43 C44 -178.1(8) . . . . ?
C41 C42 C43 C68 -54.9(12) . . . . ?
C42 C43 C44 O17 -58.7(10) . . . . ?
C42 C43 C44 C45 178.7(8) . . . . ?
C43 C44 C45 C46 56.7(11) . . . . ?
C43 C44 C45 C67 -176.2(9) . . . . ?
C44 C45 C46 O18 64.7(10) . . . . ?
C44 C45 C46 C47 -175.4(8) . . . . ?
C45 C46 C47 C48 159.5(9) . . . . ?
C45 C46 C47 C66 88.1(12) . . . . ?
C46 C47 C48 C49 -0.5(14) . . . . ?
C46 C47 C48 C66 -112.1(10) . . . . ?
C46 C47 C66 C48 108.3(11) . . . . ?
C47 C48 C49 O19 -66.7(14) . . . . ?
C47 C48 C49 C50 112.8(11) . . . . ?
C48 C49 C50 C51 -165.6(9) . . . . ?
C49 C48 C66 C47 -104.8(11) . . . . ?
C49 C50 C51 O20 61.9(10) . . . . ?
C49 C50 C51 C54 -57.6(11) . . . . ?
C49 C50 C51 C65 -179.4(9) . . . . ?
C50 C51 C54 O21 -43.4(13) . . . . ?
C50 C51 C54 N2 140.5(9) . . . . ?
C51 O20 C52 C53 26.6(13) . . . . ?
C51 O20 C52 C62 -158.7(9) . . . . ?
C52 O20 C51 C50 -156.5(8) . . . . ?
C52 O20 C51 C54 -37.6(11) . . . . ?
C52 O20 C51 C65 81.8(10) . . . . ?
C52 C53 C55 C56 -2.7(15) . . . . ?
C53 N2 C54 O21 -179.2(10) . . . . ?
C53 N2 C54 C51 -3.2(15) . . . . ?
C53 C52 C62 C57 -1.5(15) . . . . ?
C53 C52 C62 C61 176.6(10) . . . . ?
C53 C55 C56 O22 -177.2(9) . . . . ?
C53 C55 C56 C57 4.3(16) . . . . ?
C54 N2 C53 C52 -10.5(16) . . . . ?
C54 N2 C53 C55 172.3(10) . . . . ?
C55 C56 C57 C58 178.8(10) . . . . ?
C55 C56 C57 C62 -4.2(15) . . . . ?
C56 C57 C58 C59 170.8(10) . . . . ?
C56 C57 C58 C64 -5.5(19) . . . . ?
C56 C57 C62 C52 2.7(14) . . . . ?
C56 C57 C62 C61 -175.5(9) . . . . ?
C57 C58 C59 O13 -175.2(9) . . . . ?
C57 C58 C59 C60 6.9(15) . . . . ?
C57 C58 C64 O24 -6.7(19) . . . . ?
C57 C58 C64 C36 172.9(11) . . . . ?
C58 C57 C62 C52 179.9(9) . . . . ?
C58 C57 C62 C61 1.7(14) . . . . ?
C58 C59 C60 C61 -2.6(15) . . . . ?
C58 C59 C60 C63 177.4(9) . . . . ?
C59 O13 C36 O14 114.8(9) . . . . ?
C59 O13 C36 C64 -2.9(10) . . . . ?
C59 O13 C36 C70 -127.2(9) . . . . ?
C59 C58 C64 O24 176.5(10) . . . . ?
C59 C58 C64 C36 -3.8(10) . . . . ?
C59 C60 C61 O23 178.4(9) . . . . ?
C59 C60 C61 C62 -2.1(15) . . . . ?
C60 C61 C62 C52 -175.6(10) . . . . ?
C60 C61 C62 C57 2.5(15) . . . . ?
C62 C52 C53 N2 -175.8(10) . . . . ?
C62 C52 C53 C55 1.5(16) . . . . ?
C62 C57 C58 C59 -6.1(15) . . . . ?
C62 C57 C58 C64 177.6(10) . . . . ?
C63 C60 C61 O23 -1.6(15) . . . . ?
C63 C60 C61 C62 177.9(10) . . . . ?
C64 C58 C59 O13 2.1(12) . . . . ?
C64 C58 C59 C60 -175.8(9) . . . . ?
C65 C51 C54 O21 81.7(12) . . . . ?
C65 C51 C54 N2 -94.4(11) . . . . ?
C66 C47 C48 C49 111.6(11) . . . . ?
C66 C48 C49 O19 1.0(16) . . . . ?
C66 C48 C49 C50 -179.4(9) . . . . ?
C67 C45 C46 O18 -61.0(11) . . . . ?
C67 C45 C46 C47 58.9(11) . . . . ?
C68 C43 C44 O17 178.8(8) . . . . ?
C68 C43 C44 C45 56.1(12) . . . . ?
C69 C41 C42 O16 -175.7(9) . . . . ?
C69 C41 C42 C43 -52.3(13) . . . . ?
C70 C36 C64 O24 -55.5(13) . . . . ?
C70 C36 C64 C58 124.9(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.023 0.230 0.390 14.9 0.0 ?
2 0.178 0.265 0.223 47.8 1.6 ?
3 0.023 0.730 0.610 14.9 0.0 ?
4 -0.178 0.765 0.777 47.8 1.6 ?
5 0.447 0.736 0.201 137.9 15.0 ?
6 0.553 0.236 0.799 137.9 15.0 ?

_shelx_SHELXL_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_dm16476_0m
_database_code_depnum_ccdc_archive 'CCDC 1530974'
_audit_update_record             
;
2017-02-05 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_audit_creation_date             2016-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H45 N O13'
_chemical_formula_sum            'C37 H45 N O13'
_chemical_formula_weight         711.74
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.89730(10)
_cell_length_b                   14.2852(2)
_cell_length_c                   11.9193(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.7490(10)
_cell_angle_gamma                90
_cell_volume                     1839.68(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7878
_cell_measurement_temperature    130
_cell_measurement_theta_max      68.740
_cell_measurement_theta_min      4.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.4837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1280 before and 0.0845 after correction.
The Ratio of minimum to maximum transmission is 0.6422.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14217
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.173
_diffrn_reflns_theta_min         4.084
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.837
_reflns_Friedel_fraction_max     0.811
_reflns_number_gt                5947
_reflns_number_total             6138
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 2473 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6138
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0756P)²+0.1009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H11 of O11, H7 of O7, H8 of O8, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H13 of O13, H12 of O12
2.a Riding coordinates:
 O7(H7), O8(H8), O11(H11), N1(H1)
2.b Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C28(H28), C29(H29), C30(H30), C31(H31)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7A), C8(H8A), C24(H24), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C23(H23A,H23B,H23C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C)
2.e Idealised tetrahedral OH refined as rotating group:
 O12(H12), O13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.19872(17) 0.13972(13) 0.14443(18) 0.0196(4) Uani 1 1 d . . . . .
O2 O 0.02434(17) 0.05393(15) 0.0838(2) 0.0244(4) Uani 1 1 d . . . . .
O3 O 0.2641(2) 0.0108(2) 0.4002(2) 0.0406(6) Uani 1 1 d . . . . .
O4 O 0.54607(18) 0.23358(17) 0.6724(2) 0.0299(5) Uani 1 1 d . . . . .
O5 O 0.6916(2) 0.11203(18) 0.7296(2) 0.0312(5) Uani 1 1 d . . . . .
O6 O 0.6645(3) 0.28480(17) 0.5075(3) 0.0400(6) Uani 1 1 d . . . . .
O7 O 0.7590(3) 0.23319(16) 0.3568(3) 0.0459(7) Uani 1 1 d . . . . .
H7 H 0.7292 0.2513 0.4038 0.055 Uiso 1 1 d R . . . .
O8 O 0.8338(3) 0.14582(17) 0.1984(3) 0.0427(7) Uani 1 1 d . . . . .
H8 H 0.7962 0.1956 0.1869 0.051 Uiso 1 1 d R . . . .
O9 O 0.9415(2) -0.16848(16) 0.1399(2) 0.0324(5) Uani 1 1 d . . . . .
O10 O 0.87963(17) -0.14264(13) 0.40138(18) 0.0207(4) Uani 1 1 d . . . . .
O11 O 0.82575(19) -0.15668(15) 0.5904(2) 0.0260(4) Uani 1 1 d . . . . .
H11 H 0.8478 -0.1724 0.5365 0.031 Uiso 1 1 d R . . . .
O12 O 0.25744(18) -0.18821(14) -0.09912(19) 0.0229(4) Uani 1 1 d . . . . .
H12 H 0.2127 -0.1681 -0.0655 0.034 Uiso 1 1 calc GR . . . .
O13 O 0.13420(18) -0.06874(14) -0.02337(19) 0.0210(4) Uani 1 1 d . . . . .
H13 H 0.0909 -0.0483 0.0117 0.032 Uiso 1 1 calc GR . . . .
N1 N 0.9006(2) -0.03695(18) 0.2229(2) 0.0231(5) Uani 1 1 d . . . . .
H1 H 0.9278 -0.0011 0.1819 0.028 Uiso 1 1 d R . . . .
C1 C 0.0764(2) 0.1294(2) 0.1042(2) 0.0195(5) Uani 1 1 d . . . . .
C2 C 0.0131(3) 0.2220(2) 0.0882(3) 0.0285(6) Uani 1 1 d . . . . .
H2A H 0.0394 0.2527 0.1687 0.043 Uiso 1 1 calc GR . . . .
H2B H -0.0768 0.2126 0.0521 0.043 Uiso 1 1 calc GR . . . .
H2C H 0.0351 0.2615 0.0331 0.043 Uiso 1 1 calc GR . . . .
C3 C 0.2764(2) 0.05543(19) 0.1753(3) 0.0179(5) Uani 1 1 d . . . . .
H3 H 0.2268 0.0014 0.1834 0.022 Uiso 1 1 calc R . . . .
C4 C 0.3836(2) 0.0743(2) 0.3015(3) 0.0202(6) Uani 1 1 d . . . . .
H4 H 0.4286 0.1316 0.2946 0.024 Uiso 1 1 calc R . . . .
C5 C 0.3300(2) 0.0932(2) 0.3970(3) 0.0236(6) Uani 1 1 d . . . . .
H5 H 0.2708 0.1469 0.3680 0.028 Uiso 1 1 calc R . . . .
C6 C 0.1948(4) 0.0190(5) 0.4706(4) 0.0714(18) Uani 1 1 d . . . . .
H6A H 0.2511 0.0260 0.5580 0.107 Uiso 1 1 calc GR . . . .
H6B H 0.1441 -0.0372 0.4596 0.107 Uiso 1 1 calc GR . . . .
H6C H 0.1410 0.0741 0.4432 0.107 Uiso 1 1 calc GR . . . .
C7 C 0.4307(3) 0.1162(2) 0.5220(3) 0.0251(6) Uani 1 1 d . . . . .
H7A H 0.4820 0.0674 0.5713 0.030 Uiso 1 1 calc R . . . .
C8 C 0.4491(2) 0.2028(2) 0.5642(3) 0.0266(6) Uani 1 1 d . . . . .
H8A H 0.3907 0.2485 0.5164 0.032 Uiso 1 1 calc R . . . .
C9 C 0.6664(3) 0.2090(2) 0.6906(3) 0.0295(7) Uani 1 1 d . . . . .
C10 C 0.7336(2) 0.0683(2) 0.6525(3) 0.0243(6) Uani 1 1 d . . . . .
C11 C 0.7376(3) 0.1250(2) 0.5600(3) 0.0215(6) Uani 1 1 d . . . . .
C12 C 0.6884(3) 0.2139(2) 0.5721(3) 0.0271(6) Uani 1 1 d . . . . .
C13 C 0.7765(2) 0.08710(19) 0.4700(3) 0.0186(5) Uani 1 1 d . . . . .
C14 C 0.7845(3) 0.1404(2) 0.3750(3) 0.0272(6) Uani 1 1 d . . . . .
C15 C 0.8230(3) 0.0988(2) 0.2909(3) 0.0255(6) Uani 1 1 d . . . . .
C16 C 0.8560(2) 0.0041(2) 0.3034(3) 0.0208(6) Uani 1 1 d . . . . .
C17 C 0.9020(2) -0.1311(2) 0.2078(3) 0.0225(6) Uani 1 1 d . . . . .
C18 C 0.8434(3) -0.1873(2) 0.2794(3) 0.0221(6) Uani 1 1 d . . . . .
C19 C 0.8463(2) -0.04917(19) 0.3946(3) 0.0179(5) Uani 1 1 d . . . . .
C20 C 0.8074(2) -0.01033(19) 0.4813(3) 0.0172(5) Uani 1 1 d . . . . .
C21 C 0.7989(2) -0.0642(2) 0.5790(3) 0.0210(6) Uani 1 1 d . . . . .
C22 C 0.7647(3) -0.0262(2) 0.6673(3) 0.0268(6) Uani 1 1 d . . . . .
C23 C 0.7637(4) -0.0821(3) 0.7728(4) 0.0470(10) Uani 1 1 d . . . . .
H23A H 0.8478 -0.1036 0.8248 0.071 Uiso 1 1 calc GR . . . .
H23B H 0.7091 -0.1363 0.7409 0.071 Uiso 1 1 calc GR . . . .
H23C H 0.7336 -0.0430 0.8221 0.071 Uiso 1 1 calc GR . . . .
C24 C 0.7037(3) -0.1879(2) 0.2109(3) 0.0234(6) Uani 1 1 d . . . . .
H24 H 0.6581 -0.2220 0.2463 0.028 Uiso 1 1 calc R . . . .
C25 C 0.6399(3) -0.1437(2) 0.1039(3) 0.0252(6) Uani 1 1 d . . . . .
H25 H 0.6855 -0.1077 0.0701 0.030 Uiso 1 1 calc R . . . .
C26 C 0.5059(3) -0.1466(2) 0.0353(3) 0.0250(6) Uani 1 1 d . . . . .
H26 H 0.4602 -0.1844 0.0670 0.030 Uiso 1 1 calc R . . . .
C27 C 0.4428(3) -0.0995(2) -0.0696(3) 0.0242(6) Uani 1 1 d . . . . .
C28 C 0.3045(3) -0.1110(2) -0.1428(3) 0.0211(6) Uani 1 1 d . . . . .
H28 H 0.2933 -0.1291 -0.2279 0.025 Uiso 1 1 calc R . . . .
C29 C 0.2246(2) -0.0223(2) -0.1600(2) 0.0187(5) Uani 1 1 d . . . . .
H29 H 0.2678 0.0308 -0.1802 0.022 Uiso 1 1 calc R . . . .
C30 C 0.1992(2) 0.00757(19) -0.0482(2) 0.0176(5) Uani 1 1 d . . . . .
H30 H 0.1422 0.0627 -0.0738 0.021 Uiso 1 1 calc R . . . .
C31 C 0.3143(2) 0.03511(19) 0.0690(3) 0.0195(5) Uani 1 1 d . . . . .
H31 H 0.3715 -0.0199 0.0937 0.023 Uiso 1 1 calc R . . . .
C32 C 0.3838(3) 0.1171(2) 0.0465(3) 0.0339(8) Uani 1 1 d . . . . .
H32A H 0.3277 0.1707 0.0156 0.051 Uiso 1 1 calc GR . . . .
H32B H 0.4149 0.0992 -0.0147 0.051 Uiso 1 1 calc GR . . . .
H32C H 0.4534 0.1343 0.1241 0.051 Uiso 1 1 calc GR . . . .
C33 C 0.0994(2) -0.0372(2) -0.2718(3) 0.0242(6) Uani 1 1 d . . . . .
H33A H 0.0564 -0.0906 -0.2559 0.036 Uiso 1 1 calc GR . . . .
H33B H 0.1137 -0.0496 -0.3457 0.036 Uiso 1 1 calc GR . . . .
H33C H 0.0485 0.0192 -0.2850 0.036 Uiso 1 1 calc GR . . . .
C34 C 0.5015(3) -0.0392(3) -0.1342(4) 0.0395(8) Uani 1 1 d . . . . .
H34A H 0.5798 -0.0137 -0.0733 0.059 Uiso 1 1 calc GR . . . .
H34B H 0.4455 0.0124 -0.1766 0.059 Uiso 1 1 calc GR . . . .
H34C H 0.5173 -0.0770 -0.1947 0.059 Uiso 1 1 calc GR . . . .
C35 C 0.8969(3) -0.2846(2) 0.3085(3) 0.0328(7) Uani 1 1 d . . . . .
H35A H 0.9856 -0.2807 0.3623 0.049 Uiso 1 1 calc GR . . . .
H35B H 0.8850 -0.3166 0.2316 0.049 Uiso 1 1 calc GR . . . .
H35C H 0.8551 -0.3197 0.3505 0.049 Uiso 1 1 calc GR . . . .
C36 C 0.7545(3) 0.2727(4) 0.7897(4) 0.0505(11) Uani 1 1 d . . . . .
H36A H 0.7393 0.3378 0.7612 0.076 Uiso 1 1 calc GR . . . .
H36B H 0.8399 0.2556 0.8070 0.076 Uiso 1 1 calc GR . . . .
H36C H 0.7412 0.2660 0.8651 0.076 Uiso 1 1 calc GR . . . .
C37 C 0.4743(3) -0.0080(2) 0.3390(3) 0.0326(7) Uani 1 1 d . . . . .
H37A H 0.5393 0.0031 0.4219 0.049 Uiso 1 1 calc GR . . . .
H37B H 0.5117 -0.0139 0.2801 0.049 Uiso 1 1 calc GR . . . .
H37C H 0.4299 -0.0658 0.3390 0.049 Uiso 1 1 calc GR . . . .


_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 1.336(3) . ?
O1 C3 1.468(3) . ?
O2 C1 1.216(4) . ?
O3 C5 1.424(4) . ?
O3 C6 1.406(4) . ?
O4 C8 1.393(4) . ?
O4 C9 1.400(3) . ?
O5 C9 1.452(4) . ?
O5 C10 1.367(3) . ?
O6 C12 1.231(4) . ?
O7 H7 0.8200 . ?
O7 C14 1.357(4) . ?
O8 H8 0.8200 . ?
O8 C15 1.342(4) . ?
O9 C17 1.216(4) . ?
O10 C18 1.477(4) . ?
O10 C19 1.386(3) . ?
O11 H11 0.8200 . ?
O11 C21 1.353(4) . ?
O12 H12 0.8400 . ?
O12 C28 1.430(3) . ?
O13 H13 0.8400 . ?
O13 C30 1.437(3) . ?
N1 H1 0.8600 . ?
N1 C16 1.404(3) . ?
N1 C17 1.359(4) . ?
C1 C2 1.495(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 1.0000 . ?
C3 C4 1.535(4) . ?
C3 C31 1.539(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.544(3) . ?
C4 C37 1.530(4) . ?
C5 H5 1.0000 . ?
C5 C7 1.506(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9500 . ?
C7 C8 1.319(5) . ?
C8 H8A 0.9500 . ?
C9 C12 1.542(4) . ?
C9 C36 1.512(5) . ?
C10 C11 1.386(4) . ?
C10 C22 1.391(5) . ?
C11 C12 1.431(4) . ?
C11 C13 1.439(4) . ?
C13 C14 1.401(4) . ?
C13 C20 1.431(4) . ?
C14 C15 1.397(4) . ?
C15 C16 1.399(4) . ?
C16 C19 1.371(4) . ?
C17 C18 1.535(4) . ?
C18 C24 1.514(4) . ?
C18 C35 1.508(4) . ?
C19 C20 1.410(4) . ?
C20 C21 1.434(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.495(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.338(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.456(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.339(5) . ?
C27 C28 1.515(4) . ?
C27 C34 1.508(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.546(4) . ?
C29 H29 1.0000 . ?
C29 C30 1.545(3) . ?
C29 C33 1.542(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.543(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.521(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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 C3 118.4(2) . . ?
C6 O3 C5 114.4(3) . . ?
C8 O4 C9 117.4(2) . . ?
C10 O5 C9 107.7(2) . . ?
C14 O7 H7 109.4 . . ?
C15 O8 H8 109.8 . . ?
C19 O10 C18 113.6(2) . . ?
C21 O11 H11 109.2 . . ?
C28 O12 H12 109.5 . . ?
C30 O13 H13 109.5 . . ?
C16 N1 H1 118.7 . . ?
C17 N1 H1 119.1 . . ?
C17 N1 C16 122.2(2) . . ?
O1 C1 C2 111.2(2) . . ?
O2 C1 O1 123.8(3) . . ?
O2 C1 C2 124.9(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 H3 108.8 . . ?
O1 C3 C4 106.2(2) . . ?
O1 C3 C31 108.6(2) . . ?
C4 C3 H3 108.8 . . ?
C4 C3 C31 115.5(2) . . ?
C31 C3 H3 108.8 . . ?
C3 C4 H4 108.5 . . ?
C3 C4 C5 108.8(2) . . ?
C5 C4 H4 108.5 . . ?
C37 C4 C3 110.3(2) . . ?
C37 C4 H4 108.5 . . ?
C37 C4 C5 112.2(3) . . ?
O3 C5 C4 106.1(2) . . ?
O3 C5 H5 109.2 . . ?
O3 C5 C7 111.9(2) . . ?
C4 C5 H5 109.2 . . ?
C7 C5 C4 111.3(2) . . ?
C7 C5 H5 109.2 . . ?
O3 C6 H6A 109.5 . . ?
O3 C6 H6B 109.5 . . ?
O3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 119.4 . . ?
C8 C7 C5 121.2(3) . . ?
C8 C7 H7A 119.4 . . ?
O4 C8 H8A 116.9 . . ?
C7 C8 O4 126.2(3) . . ?
C7 C8 H8A 116.9 . . ?
O4 C9 O5 110.4(3) . . ?
O4 C9 C12 113.7(3) . . ?
O4 C9 C36 107.4(2) . . ?
O5 C9 C12 104.2(2) . . ?
O5 C9 C36 110.0(3) . . ?
C36 C9 C12 111.1(3) . . ?
O5 C10 C11 114.3(3) . . ?
O5 C10 C22 120.7(3) . . ?
C11 C10 C22 124.9(3) . . ?
C10 C11 C12 106.7(2) . . ?
C10 C11 C13 120.1(3) . . ?
C12 C11 C13 133.0(3) . . ?
O6 C12 C9 121.8(3) . . ?
O6 C12 C11 131.6(3) . . ?
C11 C12 C9 106.6(3) . . ?
C14 C13 C11 123.3(3) . . ?
C14 C13 C20 120.2(2) . . ?
C20 C13 C11 116.5(2) . . ?
O7 C14 C13 125.0(3) . . ?
O7 C14 C15 114.9(3) . . ?
C15 C14 C13 120.1(3) . . ?
O8 C15 C14 123.3(3) . . ?
O8 C15 C16 116.9(3) . . ?
C14 C15 C16 119.8(3) . . ?
C15 C16 N1 120.0(3) . . ?
C19 C16 N1 119.5(2) . . ?
C19 C16 C15 120.5(2) . . ?
O9 C17 N1 123.6(3) . . ?
O9 C17 C18 122.2(3) . . ?
N1 C17 C18 114.2(2) . . ?
O10 C18 C17 108.0(2) . . ?
O10 C18 C24 109.6(2) . . ?
O10 C18 C35 104.5(2) . . ?
C24 C18 C17 110.7(2) . . ?
C35 C18 C17 111.3(2) . . ?
C35 C18 C24 112.4(2) . . ?
O10 C19 C20 120.7(2) . . ?
C16 C19 O10 117.6(2) . . ?
C16 C19 C20 121.7(2) . . ?
C13 C20 C21 119.7(2) . . ?
C19 C20 C13 117.6(2) . . ?
C19 C20 C21 122.7(2) . . ?
O11 C21 C20 120.8(2) . . ?
O11 C21 C22 115.9(3) . . ?
C22 C21 C20 123.3(3) . . ?
C10 C22 C23 122.0(3) . . ?
C21 C22 C10 115.5(3) . . ?
C21 C22 C23 122.5(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24 117.7 . . ?
C25 C24 C18 124.6(3) . . ?
C25 C24 H24 117.7 . . ?
C24 C25 H25 117.5 . . ?
C24 C25 C26 124.9(3) . . ?
C26 C25 H25 117.5 . . ?
C25 C26 H26 117.8 . . ?
C27 C26 C25 124.3(3) . . ?
C27 C26 H26 117.8 . . ?
C26 C27 C28 122.2(3) . . ?
C26 C27 C34 124.4(3) . . ?
C34 C27 C28 113.1(3) . . ?
O12 C28 C27 111.7(2) . . ?
O12 C28 H28 105.3 . . ?
O12 C28 C29 111.6(2) . . ?
C27 C28 H28 105.3 . . ?
C27 C28 C29 116.5(2) . . ?
C29 C28 H28 105.3 . . ?
C28 C29 H29 107.7 . . ?
C30 C29 C28 116.3(2) . . ?
C30 C29 H29 107.7 . . ?
C33 C29 C28 108.6(2) . . ?
C33 C29 H29 107.7 . . ?
C33 C29 C30 108.5(2) . . ?
O13 C30 C29 106.6(2) . . ?
O13 C30 H30 107.8 . . ?
O13 C30 C31 110.9(2) . . ?
C29 C30 H30 107.8 . . ?
C31 C30 C29 115.6(2) . . ?
C31 C30 H30 107.8 . . ?
C3 C31 C30 109.8(2) . . ?
C3 C31 H31 107.7 . . ?
C30 C31 H31 107.7 . . ?
C32 C31 C3 111.6(2) . . ?
C32 C31 C30 112.2(2) . . ?
C32 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 H35A 109.5 . . ?
C18 C35 H35B 109.5 . . ?
C18 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C9 C36 H36A 109.5 . . ?
C9 C36 H36B 109.5 . . ?
C9 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C4 C37 H37A 109.5 . . ?
C4 C37 H37B 109.5 . . ?
C4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7 O6 0.82 1.77 2.593(3) 177.2 .
O8 H8 O12 0.82 1.92 2.669(3) 150.8 2_655
O11 H11 O10 0.82 1.85 2.596(3) 150.1 .
O13 H13 O2 0.84 2.02 2.794(3) 153.6 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 C5 59.6(3) . . . . ?
O1 C3 C4 C37 -177.0(2) . . . . ?
O1 C3 C31 C30 -66.7(3) . . . . ?
O1 C3 C31 C32 58.4(3) . . . . ?
O3 C5 C7 C8 -136.7(3) . . . . ?
O4 C9 C12 O6 53.0(4) . . . . ?
O4 C9 C12 C11 -127.0(3) . . . . ?
O5 C9 C12 O6 173.4(3) . . . . ?
O5 C9 C12 C11 -6.7(3) . . . . ?
O5 C10 C11 C12 -2.9(3) . . . . ?
O5 C10 C11 C13 -178.1(2) . . . . ?
O5 C10 C22 C21 176.2(3) . . . . ?
O5 C10 C22 C23 -5.1(5) . . . . ?
O7 C14 C15 O8 -0.3(5) . . . . ?
O7 C14 C15 C16 177.8(3) . . . . ?
O8 C15 C16 N1 1.4(4) . . . . ?
O8 C15 C16 C19 -179.3(3) . . . . ?
O9 C17 C18 O10 143.3(3) . . . . ?
O9 C17 C18 C24 -96.7(3) . . . . ?
O9 C17 C18 C35 29.2(4) . . . . ?
O10 C18 C24 C25 117.6(3) . . . . ?
O10 C19 C20 C13 178.9(2) . . . . ?
O10 C19 C20 C21 -0.7(4) . . . . ?
O11 C21 C22 C10 -178.1(2) . . . . ?
O11 C21 C22 C23 3.1(4) . . . . ?
O12 C28 C29 C30 52.0(3) . . . . ?
O12 C28 C29 C33 -70.6(3) . . . . ?
O13 C30 C31 C3 -54.1(3) . . . . ?
O13 C30 C31 C32 -178.8(2) . . . . ?
N1 C16 C19 O10 -1.1(4) . . . . ?
N1 C16 C19 C20 177.1(2) . . . . ?
N1 C17 C18 O10 -39.5(3) . . . . ?
N1 C17 C18 C24 80.6(3) . . . . ?
N1 C17 C18 C35 -153.6(3) . . . . ?
C1 O1 C3 C4 -132.6(2) . . . . ?
C1 O1 C3 C31 102.6(2) . . . . ?
C3 O1 C1 O2 -5.1(4) . . . . ?
C3 O1 C1 C2 174.9(2) . . . . ?
C3 C4 C5 O3 60.4(3) . . . . ?
C3 C4 C5 C7 -177.7(2) . . . . ?
C4 C3 C31 C30 174.2(2) . . . . ?
C4 C3 C31 C32 -60.7(3) . . . . ?
C4 C5 C7 C8 104.8(3) . . . . ?
C5 C7 C8 O4 -173.5(2) . . . . ?
C6 O3 C5 C4 -172.1(3) . . . . ?
C6 O3 C5 C7 66.3(4) . . . . ?
C8 O4 C9 O5 -77.1(3) . . . . ?
C8 O4 C9 C12 39.6(4) . . . . ?
C8 O4 C9 C36 163.0(3) . . . . ?
C9 O4 C8 C7 50.8(4) . . . . ?
C9 O5 C10 C11 -1.6(3) . . . . ?
C9 O5 C10 C22 -179.6(3) . . . . ?
C10 O5 C9 O4 127.5(2) . . . . ?
C10 O5 C9 C12 5.0(3) . . . . ?
C10 O5 C9 C36 -114.2(3) . . . . ?
C10 C11 C12 O6 -174.2(3) . . . . ?
C10 C11 C12 C9 5.9(3) . . . . ?
C10 C11 C13 C14 -179.1(3) . . . . ?
C10 C11 C13 C20 1.1(4) . . . . ?
C11 C10 C22 C21 -1.6(4) . . . . ?
C11 C10 C22 C23 177.1(3) . . . . ?
C11 C13 C14 O7 1.0(5) . . . . ?
C11 C13 C14 C15 -180.0(3) . . . . ?
C11 C13 C20 C19 -179.7(2) . . . . ?
C11 C13 C20 C21 -0.2(4) . . . . ?
C12 C11 C13 C14 7.3(5) . . . . ?
C12 C11 C13 C20 -172.6(3) . . . . ?
C13 C11 C12 O6 0.1(6) . . . . ?
C13 C11 C12 C9 -179.9(3) . . . . ?
C13 C14 C15 O8 -179.4(3) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C13 C20 C21 O11 179.0(2) . . . . ?
C13 C20 C21 C22 -1.7(4) . . . . ?
C14 C13 C20 C19 0.4(4) . . . . ?
C14 C13 C20 C21 180.0(3) . . . . ?
C14 C15 C16 N1 -176.8(3) . . . . ?
C14 C15 C16 C19 2.6(5) . . . . ?
C15 C16 C19 O10 179.5(3) . . . . ?
C15 C16 C19 C20 -2.3(4) . . . . ?
C16 N1 C17 O9 -179.1(3) . . . . ?
C16 N1 C17 C18 3.7(4) . . . . ?
C16 C19 C20 C13 0.8(4) . . . . ?
C16 C19 C20 C21 -178.7(2) . . . . ?
C17 N1 C16 C15 -161.7(3) . . . . ?
C17 N1 C16 C19 19.0(4) . . . . ?
C17 C18 C24 C25 -1.4(4) . . . . ?
C18 O10 C19 C16 -38.0(3) . . . . ?
C18 O10 C19 C20 143.8(2) . . . . ?
C18 C24 C25 C26 177.8(3) . . . . ?
C19 O10 C18 C17 57.1(3) . . . . ?
C19 O10 C18 C24 -63.6(3) . . . . ?
C19 O10 C18 C35 175.7(2) . . . . ?
C19 C20 C21 O11 -1.5(4) . . . . ?
C19 C20 C21 C22 177.8(3) . . . . ?
C20 C13 C14 O7 -179.1(3) . . . . ?
C20 C13 C14 C15 -0.1(5) . . . . ?
C20 C21 C22 C10 2.6(4) . . . . ?
C20 C21 C22 C23 -176.2(3) . . . . ?
C22 C10 C11 C12 175.0(3) . . . . ?
C22 C10 C11 C13 -0.2(4) . . . . ?
C24 C25 C26 C27 177.6(3) . . . . ?
C25 C26 C27 C28 174.9(3) . . . . ?
C25 C26 C27 C34 2.2(5) . . . . ?
C26 C27 C28 O12 -10.5(4) . . . . ?
C26 C27 C28 C29 119.4(3) . . . . ?
C27 C28 C29 C30 -78.0(3) . . . . ?
C27 C28 C29 C33 159.4(2) . . . . ?
C28 C29 C30 O13 -60.6(3) . . . . ?
C28 C29 C30 C31 63.1(3) . . . . ?
C29 C30 C31 C3 -175.5(2) . . . . ?
C29 C30 C31 C32 59.8(3) . . . . ?
C31 C3 C4 C5 -180.0(2) . . . . ?
C31 C3 C4 C37 -56.5(3) . . . . ?
C33 C29 C30 O13 62.1(3) . . . . ?
C33 C29 C30 C31 -174.2(2) . . . . ?
C34 C27 C28 O12 163.0(3) . . . . ?
C34 C27 C28 C29 -67.1(3) . . . . ?
C35 C18 C24 C25 -126.6(3) . . . . ?
C36 C9 C12 O6 -68.2(4) . . . . ?
C36 C9 C12 C11 111.7(3) . . . . ?
C37 C4 C5 O3 -61.9(3) . . . . ?
C37 C4 C5 C7 60.0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
