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#$Date: 2024-08-05 22:47:51 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/32/7063268.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063268
loop_
_publ_author_name
'Azov, Vladimir A.'
'Warneke, Jonas'
'Warneke, Ziyan'
'Zeller, Matthias'
'Twigge, Linette'
_publ_section_title
;
 Calix[4]arene with a stiff upper rim bridge: spontaneous
 macrocyclization, structure, and dynamic behaviour
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12246
_journal_page_last               12253
_journal_paper_doi               10.1039/D4NJ01698J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C42 H50 O5, 0.078(C2 H6 O)'
_chemical_formula_sum            'C42.15 H50.46 O5.08'
_chemical_formula_weight         638.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-11 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                109.4387(14)
_cell_angle_beta                 91.6526(15)
_cell_angle_gamma                105.8046(15)
_cell_formula_units_Z            4
_cell_length_a                   13.6255(13)
_cell_length_b                   17.2297(17)
_cell_length_c                   17.4046(17)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2081
_cell_measurement_theta_min      2.2727
_cell_volume                     3675.1(6)
_computing_cell_refinement       'SAINT V8.30C (Bruker, 2013)'
_computing_data_collection       'Apex2 v2013.4-1 (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.30C (Bruker, 2013)'
_computing_structure_refinement
;  
SHELXL-2019/2 (Sheldrick, 2015, 2019), 
SHELXLE Rev1613 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61777
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.556
_diffrn_reflns_theta_min         2.302
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2013.4-1 (Bruker, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3/EtOH'
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         21639
_refine_ls_number_restraints     854
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0707P)²+0.7797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14943
_reflns_number_total             21639
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj01698j2.cif
_cod_data_source_block           13mz165_0m
_cod_depositor_comments          'Adding full bibliography for 7063268.cif.'
_cod_database_code               7063268
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.55486(10) 0.07255(8) 0.82732(8) 0.0239(3) Uani 1 1 d D . . . .
C2 C 0.52132(11) 0.07088(9) 0.90226(8) 0.0248(3) Uani 1 1 d . . . . .
C3 C 0.45185(11) -0.00509(9) 0.90282(9) 0.0272(3) Uani 1 1 d . . . . .
H3 H 0.428630 -0.007941 0.953037 0.033 Uiso 1 1 calc R U . . .
C4 C 0.41611(11) -0.07653(9) 0.83129(9) 0.0271(3) Uani 1 1 d . . . . .
H4 H 0.372572 -0.129152 0.833127 0.032 Uiso 1 1 calc R U . . .
C5 C 0.44431(11) -0.07070(9) 0.75699(9) 0.0264(3) Uani 1 1 d . . . . .
H5 H 0.417012 -0.118833 0.707678 0.032 Uiso 1 1 calc R U . . .
C6 C 0.51195(11) 0.00452(9) 0.75350(8) 0.0243(3) Uani 1 1 d . . . . .
C7 C 0.52749(11) 0.01932(9) 0.67316(8) 0.0255(3) Uani 1 1 d . . . . .
H7A H 0.494103 -0.034754 0.626413 0.031 Uiso 1 1 calc R U . . .
H7B H 0.601881 0.037419 0.668554 0.031 Uiso 1 1 calc R U . . .
C8 C 0.53537(10) 0.16033(8) 0.65193(7) 0.0204(2) Uani 1 1 d . . . . .
C9 C 0.48025(10) 0.08946(8) 0.67095(8) 0.0213(3) Uani 1 1 d . . . . .
C10 C 0.38340(10) 0.08783(8) 0.69517(8) 0.0224(3) Uani 1 1 d . . . . .
H10 H 0.344419 0.039607 0.707444 0.027 Uiso 1 1 calc R U . . .
C11 C 0.34227(10) 0.15502(8) 0.70183(8) 0.0221(3) Uani 1 1 d . . . . .
C12 C 0.40061(10) 0.22571(8) 0.68473(8) 0.0209(2) Uani 1 1 d . . . . .
H12 H 0.374041 0.272696 0.690814 0.025 Uiso 1 1 calc R U . . .
C13 C 0.49679(10) 0.22941(8) 0.65896(7) 0.0201(2) Uani 1 1 d . . . . .
C14 C 0.55981(10) 0.31047(8) 0.64534(8) 0.0232(3) Uani 1 1 d . . . . .
H14A H 0.631324 0.308787 0.639425 0.028 Uiso 1 1 calc R U . . .
H14B H 0.529887 0.313423 0.594243 0.028 Uiso 1 1 calc R U . . .
C15 C 0.60533(10) 0.40014(8) 0.79507(8) 0.0217(3) Uani 1 1 d D . . . .
C16 C 0.55962(10) 0.38888(8) 0.71770(8) 0.0215(3) Uani 1 1 d . . . . .
C17 C 0.50290(10) 0.44371(9) 0.71288(9) 0.0248(3) Uani 1 1 d . . . . .
H17 H 0.471078 0.437254 0.660914 0.030 Uiso 1 1 calc R U . . .
C18 C 0.49240(11) 0.50730(9) 0.78272(9) 0.0285(3) Uani 1 1 d . . . . .
H18 H 0.457824 0.546887 0.778149 0.034 Uiso 1 1 calc R U . . .
C19 C 0.53227(11) 0.51351(9) 0.85960(9) 0.0277(3) Uani 1 1 d . . . . .
H19 H 0.522663 0.556055 0.907563 0.033 Uiso 1 1 calc R U . . .
C20 C 0.58635(10) 0.45764(8) 0.86686(8) 0.0238(3) Uani 1 1 d . . . . .
C21 C 0.60690(11) 0.44617(8) 0.94765(8) 0.0256(3) Uani 1 1 d . . . . .
H21A H 0.594527 0.493577 0.993433 0.031 Uiso 1 1 calc R U . . .
H21B H 0.679469 0.447568 0.957029 0.031 Uiso 1 1 calc R U . . .
C22 C 0.57138(10) 0.30193(8) 0.96923(8) 0.0226(3) Uani 1 1 d . . . . .
C23 C 0.53491(11) 0.35932(8) 0.94445(8) 0.0231(3) Uani 1 1 d . . . . .
C24 C 0.43181(11) 0.33331(9) 0.91181(8) 0.0258(3) Uani 1 1 d . . . . .
H24 H 0.405957 0.371433 0.894248 0.031 Uiso 1 1 calc R U . . .
C25 C 0.36558(11) 0.25303(9) 0.90419(9) 0.0274(3) Uani 1 1 d . . . . .
C26 C 0.40502(11) 0.19719(9) 0.92804(9) 0.0280(3) Uani 1 1 d . . . . .
H26 H 0.360594 0.142017 0.922607 0.034 Uiso 1 1 calc R U . . .
C27 C 0.50782(11) 0.21972(9) 0.95969(8) 0.0249(3) Uani 1 1 d . . . . .
C28 C 0.55015(12) 0.15302(9) 0.97700(9) 0.0294(3) Uani 1 1 d . . . . .
H28A H 0.625962 0.175971 0.990422 0.035 Uiso 1 1 calc R U . . .
H28B H 0.521499 0.140682 1.024776 0.035 Uiso 1 1 calc R U . . .
C29 C 0.25340(12) 0.22766(12) 0.87108(10) 0.0384(4) Uani 1 1 d . . . . .
H29A H 0.241231 0.273370 0.852978 0.046 Uiso 0.514(3) 1 calc R U P A 1
H29B H 0.211220 0.223429 0.915724 0.046 Uiso 0.514(3) 1 calc R U P A 1
H29C H 0.220020 0.168412 0.869723 0.046 Uiso 0.486(3) 1 calc R U P A 3
H29D H 0.220924 0.266458 0.910098 0.046 Uiso 0.486(3) 1 calc R U P A 3
C30 C 0.23633(10) 0.15174(9) 0.72604(9) 0.0285(3) Uani 1 1 d . . . . .
H30A H 0.222595 0.205677 0.727332 0.034 Uiso 0.514(3) 1 calc R U P A 1
H30B H 0.185773 0.103496 0.682405 0.034 Uiso 0.514(3) 1 calc R U P A 1
H30C H 0.189325 0.142224 0.677135 0.034 Uiso 0.486(3) 1 calc R U P A 3
H30D H 0.210901 0.101793 0.743944 0.034 Uiso 0.486(3) 1 calc R U P A 3
O1 O 0.62127(19) 0.1478(2) 0.8251(3) 0.0271(5) Uani 0.873(3) 1 d D U P B 1
C31 C 0.72698(13) 0.16454(12) 0.85413(12) 0.0338(4) Uani 0.873(3) 1 d D U P B 1
H31A H 0.730911 0.133553 0.892346 0.041 Uiso 0.873(3) 1 calc R U P B 1
H31B H 0.757268 0.227049 0.885221 0.041 Uiso 0.873(3) 1 calc R U P B 1
C32 C 0.78913(17) 0.13717(15) 0.78580(14) 0.0472(6) Uani 0.873(3) 1 d D U P B 1
H32A H 0.781161 0.164526 0.745145 0.057 Uiso 0.873(3) 1 calc R U P B 1
H32B H 0.762977 0.073848 0.757574 0.057 Uiso 0.873(3) 1 calc R U P B 1
C33 C 0.9030(2) 0.1627(2) 0.8185(2) 0.0645(9) Uani 0.873(3) 1 d D U P B 1
H33A H 0.941271 0.142394 0.773050 0.097 Uiso 0.873(3) 1 calc R U P B 1
H33B H 0.910831 0.136490 0.859499 0.097 Uiso 0.873(3) 1 calc R U P B 1
H33C H 0.929817 0.225630 0.844030 0.097 Uiso 0.873(3) 1 calc R U P B 1
O1B O 0.6262(13) 0.1418(16) 0.817(2) 0.038(4) Uani 0.127(3) 1 d D U P B 2
C31B C 0.7274(9) 0.1435(8) 0.7977(8) 0.033(2) Uani 0.127(3) 1 d D U P B 2
H31C H 0.746677 0.180947 0.764575 0.039 Uiso 0.127(3) 1 calc R U P B 2
H31D H 0.725267 0.084487 0.762346 0.039 Uiso 0.127(3) 1 calc R U P B 2
C32B C 0.8103(9) 0.1738(10) 0.8676(8) 0.049(3) Uani 0.127(3) 1 d D U P B 2
H32C H 0.799110 0.129880 0.893968 0.058 Uiso 0.127(3) 1 calc R U P B 2
H32D H 0.803946 0.227436 0.908640 0.058 Uiso 0.127(3) 1 calc R U P B 2
C33B C 0.9186(12) 0.1912(17) 0.8459(16) 0.076(6) Uani 0.127(3) 1 d D U P B 2
H33D H 0.961895 0.246269 0.885606 0.114 Uiso 0.127(3) 1 calc R U P B 2
H33E H 0.918145 0.194020 0.790577 0.114 Uiso 0.127(3) 1 calc R U P B 2
H33F H 0.946071 0.144730 0.847483 0.114 Uiso 0.127(3) 1 calc R U P B 2
C34 C 0.63778(10) 0.14373(9) 0.54407(8) 0.0226(3) Uani 1 1 d D . . . .
H34A H 0.586345 0.162850 0.519766 0.027 Uiso 1 1 calc R U . . .
H34B H 0.621384 0.080426 0.517133 0.027 Uiso 1 1 calc R U . . .
C35 C 0.74400(10) 0.18727(9) 0.53001(8) 0.0232(3) Uani 1 1 d D . . . .
H35A H 0.794636 0.164926 0.550917 0.028 Uiso 1 1 calc R U . . .
H35B H 0.762265 0.250120 0.560660 0.028 Uiso 1 1 calc R U . . .
C36 C 0.74848(11) 0.17085(11) 0.43900(9) 0.0319(3) Uani 1 1 d D . . . .
H36A H 0.729182 0.108586 0.408617 0.048 Uiso 1 1 calc R U . . .
H36B H 0.818545 0.198015 0.430745 0.048 Uiso 1 1 calc R U . . .
H36C H 0.700609 0.195358 0.418964 0.048 Uiso 1 1 calc R U . . .
O3 O 0.6624(5) 0.3467(5) 0.8026(7) 0.0237(12) Uani 0.607(2) 1 d D U P C 1
C37 C 0.77052(18) 0.38724(17) 0.82888(16) 0.0283(5) Uani 0.607(2) 1 d D U P C 1
H37A H 0.796916 0.354445 0.857315 0.034 Uiso 0.607(2) 1 calc R U P C 1
H37B H 0.781527 0.446287 0.868742 0.034 Uiso 0.607(2) 1 calc R U P C 1
C38 C 0.83004(19) 0.39207(19) 0.75864(16) 0.0376(6) Uani 0.607(2) 1 d D U P C 1
H38A H 0.805464 0.426447 0.731120 0.045 Uiso 0.607(2) 1 calc R U P C 1
H38B H 0.818009 0.333257 0.717970 0.045 Uiso 0.607(2) 1 calc R U P C 1
C39 C 0.9447(4) 0.4332(4) 0.7883(3) 0.0495(11) Uani 0.607(2) 1 d D U P C 1
H39A H 0.981591 0.437288 0.741635 0.074 Uiso 0.607(2) 1 calc R U P C 1
H39B H 0.969776 0.397626 0.813172 0.074 Uiso 0.607(2) 1 calc R U P C 1
H39C H 0.956559 0.491018 0.829250 0.074 Uiso 0.607(2) 1 calc R U P C 1
O3B O 0.6558(10) 0.3435(11) 0.8012(14) 0.023(2) Uani 0.298(3) 1 d D U P C 2
C37B C 0.7558(6) 0.3616(6) 0.7734(5) 0.0315(14) Uani 0.298(3) 1 d D U P C 2
H37C H 0.753542 0.386831 0.730140 0.038 Uiso 0.298(3) 1 calc R U P C 2
H37D H 0.773334 0.307151 0.749206 0.038 Uiso 0.298(3) 1 calc R U P C 2
C38B C 0.8364(5) 0.4227(5) 0.8427(5) 0.0528(18) Uani 0.298(3) 1 d D U P C 2
H38C H 0.834089 0.399804 0.887988 0.063 Uiso 0.298(3) 1 calc R U P C 2
H38D H 0.821908 0.478797 0.863591 0.063 Uiso 0.298(3) 1 calc R U P C 2
C39B C 0.9442(9) 0.4365(12) 0.8162(7) 0.082(4) Uani 0.298(3) 1 d D U P C 2
H39D H 0.951096 0.469569 0.779412 0.124 Uiso 0.298(3) 1 calc R U P C 2
H39E H 0.954559 0.380420 0.787354 0.124 Uiso 0.298(3) 1 calc R U P C 2
H39F H 0.995933 0.468294 0.864840 0.124 Uiso 0.298(3) 1 calc R U P C 2
O3C O 0.659(2) 0.3415(19) 0.790(2) 0.027(3) Uani 0.094(2) 1 d D U P C 3
C37C C 0.757(2) 0.351(2) 0.7596(16) 0.033(3) Uani 0.094(2) 1 d D U P C 3
H37E H 0.761359 0.384389 0.722807 0.039 Uiso 0.094(2) 1 calc R U P C 3
H37F H 0.761328 0.292937 0.726619 0.039 Uiso 0.094(2) 1 calc R U P C 3
C38C C 0.8469(17) 0.3946(12) 0.8261(14) 0.040(3) Uani 0.094(2) 1 d D U P C 3
H38E H 0.907916 0.378552 0.804825 0.048 Uiso 0.094(2) 1 calc R U P C 3
H38F H 0.831682 0.374163 0.872569 0.048 Uiso 0.094(2) 1 calc R U P C 3
C39C C 0.8715(17) 0.4921(12) 0.8570(14) 0.063(4) Uani 0.094(2) 1 d D U P C 3
H39G H 0.897283 0.513548 0.813618 0.094 Uiso 0.094(2) 1 calc R U P C 3
H39H H 0.923994 0.517678 0.905309 0.094 Uiso 0.094(2) 1 calc R U P C 3
H39I H 0.808982 0.508013 0.871984 0.094 Uiso 0.094(2) 1 calc R U P C 3
C40 C 0.69396(12) 0.36806(11) 1.08772(9) 0.0352(3) Uani 1 1 d . . . . .
H40A H 0.654271 0.329603 1.114768 0.042 Uiso 1 1 calc R U . . .
H40B H 0.672306 0.421033 1.103517 0.042 Uiso 1 1 calc R U . . .
C41 C 0.80717(14) 0.39070(14) 1.11457(12) 0.0511(5) Uani 1 1 d . . . . .
H41A H 0.821902 0.424580 1.174240 0.061 Uiso 1 1 calc R U . . .
H41B H 0.845703 0.427671 1.085699 0.061 Uiso 1 1 calc R U . . .
C42 C 0.84540(17) 0.31273(18) 1.09782(14) 0.0678(7) Uani 1 1 d . . . . .
H42A H 0.834563 0.280474 1.038524 0.102 Uiso 1 1 calc R U . . .
H42B H 0.807441 0.275578 1.125972 0.102 Uiso 1 1 calc R U . . .
H42C H 0.918956 0.331642 1.118105 0.102 Uiso 1 1 calc R U . . .
C43 C 0.18149(10) 0.41452(8) 0.34674(8) 0.0222(3) Uani 1 1 d D . . . .
C44 C 0.26571(10) 0.48308(8) 0.39484(8) 0.0213(3) Uani 1 1 d . . . . .
C45 C 0.24822(11) 0.56093(9) 0.43828(9) 0.0254(3) Uani 1 1 d . . . . .
H45 H 0.304591 0.609137 0.469431 0.030 Uiso 1 1 calc R U . . .
C46 C 0.14970(11) 0.56932(9) 0.43682(10) 0.0295(3) Uani 1 1 d . . . . .
H46 H 0.139384 0.623589 0.464600 0.035 Uiso 1 1 calc R U . . .
C47 C 0.06622(11) 0.49797(9) 0.39454(10) 0.0282(3) Uani 1 1 d . . . . .
H47 H -0.001463 0.503027 0.396135 0.034 Uiso 1 1 calc R U . . .
C48 C 0.08077(10) 0.41937(9) 0.35000(9) 0.0237(3) Uani 1 1 d . . . . .
C49 C -0.00757(10) 0.33666(9) 0.31630(9) 0.0262(3) Uani 1 1 d . . . . .
H49A H -0.003010 0.305878 0.257929 0.031 Uiso 1 1 calc R U . . .
H49B H -0.073822 0.350125 0.319391 0.031 Uiso 1 1 calc R U . . .
C50 C -0.01187(9) 0.19221(8) 0.32823(8) 0.0216(3) Uani 1 1 d . . . . .
C51 C -0.00290(9) 0.27974(8) 0.36620(8) 0.0219(3) Uani 1 1 d . . . . .
C52 C 0.01594(10) 0.31531(9) 0.45148(9) 0.0234(3) Uani 1 1 d . . . . .
H52 H 0.023139 0.374857 0.477988 0.028 Uiso 1 1 calc R U . . .
C53 C 0.02451(10) 0.26620(9) 0.49902(8) 0.0239(3) Uani 1 1 d . . . . .
C54 C 0.01796(10) 0.17998(9) 0.45926(9) 0.0245(3) Uani 1 1 d . . . . .
H54 H 0.025360 0.146172 0.491183 0.029 Uiso 1 1 calc R U . . .
C55 C 0.00083(10) 0.14185(8) 0.37392(9) 0.0239(3) Uani 1 1 d . . . . .
C56 C 0.00471(11) 0.04979(9) 0.33307(10) 0.0294(3) Uani 1 1 d . . . . .
H56A H -0.057689 0.008621 0.340391 0.035 Uiso 1 1 calc R U . . .
H56B H 0.007178 0.036777 0.273434 0.035 Uiso 1 1 calc R U . . .
C57 C 0.19680(11) 0.09375(8) 0.36943(8) 0.0233(3) Uani 1 1 d D . . . .
C58 C 0.09979(11) 0.04078(8) 0.37213(9) 0.0266(3) Uani 1 1 d . . . . .
C59 C 0.09330(13) -0.00739(9) 0.42328(10) 0.0331(3) Uani 1 1 d . . . . .
H59 H 0.028920 -0.046046 0.424147 0.040 Uiso 1 1 calc R U . . .
C60 C 0.17950(14) 0.00035(10) 0.47287(10) 0.0363(4) Uani 1 1 d . . . . .
H60 H 0.174358 -0.034256 0.506051 0.044 Uiso 1 1 calc R U . . .
C61 C 0.27332(13) 0.05859(9) 0.47412(9) 0.0314(3) Uani 1 1 d . . . . .
H61 H 0.331291 0.066019 0.510453 0.038 Uiso 1 1 calc R U . . .
C62 C 0.28298(11) 0.10633(8) 0.42228(8) 0.0244(3) Uani 1 1 d . . . . .
C63 C 0.37799(10) 0.18003(9) 0.43047(9) 0.0245(3) Uani 1 1 d . . . . .
H63A H 0.401584 0.173330 0.376006 0.029 Uiso 1 1 calc R U . . .
H63B H 0.433893 0.179371 0.467638 0.029 Uiso 1 1 calc R U . . .
C64 C 0.37823(9) 0.32722(8) 0.42734(7) 0.0192(2) Uani 1 1 d . . . . .
C65 C 0.35383(9) 0.26547(8) 0.46481(8) 0.0205(2) Uani 1 1 d . . . . .
C66 C 0.30001(10) 0.28116(9) 0.53248(8) 0.0221(3) Uani 1 1 d . . . . .
H66 H 0.281921 0.239314 0.558086 0.027 Uiso 1 1 calc R U . . .
C67 C 0.27213(10) 0.35650(8) 0.56346(8) 0.0210(2) Uani 1 1 d . . . . .
C68 C 0.29681(9) 0.41617(8) 0.52409(8) 0.0202(2) Uani 1 1 d . . . . .
H68 H 0.277521 0.467581 0.544514 0.024 Uiso 1 1 calc R U . . .
C69 C 0.34900(9) 0.40259(8) 0.45558(8) 0.0191(2) Uani 1 1 d . . . . .
C70 C 0.36610(10) 0.46555(8) 0.40960(8) 0.0220(3) Uani 1 1 d . . . . .
H70A H 0.419128 0.520071 0.442418 0.026 Uiso 1 1 calc R U . . .
H70B H 0.390396 0.440620 0.356464 0.026 Uiso 1 1 calc R U . . .
C71 C 0.21749(11) 0.37412(10) 0.63887(8) 0.0263(3) Uani 1 1 d . . . . .
H71A H 0.208186 0.325302 0.658687 0.032 Uiso 0.707(3) 1 calc R U P D 1
H71B H 0.262084 0.426436 0.682642 0.032 Uiso 0.707(3) 1 calc R U P D 1
H71C H 0.267099 0.389461 0.688120 0.032 Uiso 0.293(3) 1 calc R U P D 2
H71D H 0.191857 0.424083 0.644853 0.032 Uiso 0.293(3) 1 calc R U P D 2
C72 C 0.03799(11) 0.30486(10) 0.59185(9) 0.0295(3) Uani 1 1 d . . . . .
H72A H -0.027827 0.313531 0.609598 0.035 Uiso 0.707(3) 1 calc R U P D 1
H72B H 0.053528 0.263224 0.614452 0.035 Uiso 0.707(3) 1 calc R U P D 1
H72C H 0.041408 0.366426 0.608027 0.035 Uiso 0.293(3) 1 calc R U P D 2
H72D H -0.023875 0.275666 0.611468 0.035 Uiso 0.293(3) 1 calc R U P D 2
O6 O 0.1957(2) 0.33611(15) 0.30553(14) 0.0205(4) Uani 0.811(4) 1 d D U P E 1
C73 C 0.23990(19) 0.33473(17) 0.23055(14) 0.0306(5) Uani 0.811(4) 1 d D U P E 1
H73A H 0.280064 0.293027 0.217339 0.037 Uiso 0.811(4) 1 calc R U P E 1
H73B H 0.287342 0.392520 0.238613 0.037 Uiso 0.811(4) 1 calc R U P E 1
C74 C 0.15622(19) 0.30942(19) 0.15968(13) 0.0456(6) Uani 0.811(4) 1 d D U P E 1
H74A H 0.119527 0.353560 0.171032 0.055 Uiso 0.811(4) 1 calc R U P E 1
H74B H 0.105793 0.253718 0.154387 0.055 Uiso 0.811(4) 1 calc R U P E 1
C75 C 0.2020(2) 0.3012(2) 0.07926(15) 0.0739(10) Uani 0.811(4) 1 d D U P E 1
H75A H 0.238981 0.257998 0.068360 0.111 Uiso 0.811(4) 1 calc R U P E 1
H75B H 0.249727 0.357004 0.083713 0.111 Uiso 0.811(4) 1 calc R U P E 1
H75C H 0.146562 0.283336 0.034109 0.111 Uiso 0.811(4) 1 calc R U P E 1
O6B O 0.2017(11) 0.3430(7) 0.2838(6) 0.0238(18) Uani 0.189(4) 1 d D U P E 2
C73B C 0.2543(9) 0.3539(8) 0.2128(7) 0.038(2) Uani 0.189(4) 1 d D U P E 2
H73C H 0.293830 0.311946 0.195727 0.046 Uiso 0.189(4) 1 calc R U P E 2
H73D H 0.303773 0.412520 0.230390 0.046 Uiso 0.189(4) 1 calc R U P E 2
C74B C 0.1816(8) 0.3414(7) 0.1401(6) 0.046(2) Uani 0.189(4) 1 d D U P E 2
H74C H 0.221671 0.361751 0.100276 0.055 Uiso 0.189(4) 1 calc R U P E 2
H74D H 0.134926 0.377108 0.158653 0.055 Uiso 0.189(4) 1 calc R U P E 2
C75B C 0.1180(8) 0.2482(6) 0.0974(6) 0.049(3) Uani 0.189(4) 1 d D U P E 2
H75D H 0.163714 0.211930 0.082288 0.073 Uiso 0.189(4) 1 calc R U P E 2
H75E H 0.076636 0.242658 0.047797 0.073 Uiso 0.189(4) 1 calc R U P E 2
H75F H 0.072307 0.229624 0.134617 0.073 Uiso 0.189(4) 1 calc R U P E 2
C76 C -0.13341(11) 0.11572(12) 0.20939(10) 0.0413(4) Uani 1 1 d . . . . .
H76A H -0.171166 0.159177 0.223014 0.050 Uiso 1 1 calc R U . . .
H76B H -0.164962 0.071109 0.232794 0.050 Uiso 1 1 calc R U . . .
C77 C -0.13927(14) 0.07511(15) 0.11731(11) 0.0540(5) Uani 1 1 d . . . . .
H77A H -0.212465 0.050405 0.092928 0.065 Uiso 1 1 calc R U . . .
H77B H -0.106587 0.120480 0.095107 0.065 Uiso 1 1 calc R U . . .
C78 C -0.08757(17) 0.00531(15) 0.09172(13) 0.0636(6) Uani 1 1 d . . . . .
H78A H -0.118039 -0.039012 0.114908 0.095 Uiso 1 1 calc R U . . .
H78B H -0.013893 0.030187 0.111966 0.095 Uiso 1 1 calc R U . . .
H78C H -0.097113 -0.020719 0.031618 0.095 Uiso 1 1 calc R U . . .
O8 O 0.2047(5) 0.1462(3) 0.3231(2) 0.0230(5) Uani 0.802(4) 1 d D U P F 1
C79 C 0.19386(15) 0.10491(12) 0.23582(11) 0.0269(4) Uani 0.802(4) 1 d D U P F 1
H79A H 0.158709 0.134302 0.209005 0.032 Uiso 0.802(4) 1 calc R U P F 1
H79B H 0.150605 0.044225 0.220104 0.032 Uiso 0.802(4) 1 calc R U P F 1
C80 C 0.29734(15) 0.10713(13) 0.20585(12) 0.0315(5) Uani 0.802(4) 1 d D U P F 1
H80A H 0.330517 0.074450 0.229846 0.038 Uiso 0.802(4) 1 calc R U P F 1
H80B H 0.342180 0.167578 0.224694 0.038 Uiso 0.802(4) 1 calc R U P F 1
C81 C 0.2864(4) 0.0683(3) 0.1123(3) 0.0447(10) Uani 0.802(4) 1 d D U P F 1
H81A H 0.354235 0.068987 0.094840 0.067 Uiso 0.802(4) 1 calc R U P F 1
H81B H 0.256597 0.102290 0.088472 0.067 Uiso 0.802(4) 1 calc R U P F 1
H81C H 0.241205 0.008723 0.093484 0.067 Uiso 0.802(4) 1 calc R U P F 1
O8B O 0.210(2) 0.1340(12) 0.3127(9) 0.031(3) Uani 0.198(4) 1 d D U P F 2
C79B C 0.2461(7) 0.0878(6) 0.2394(5) 0.0357(17) Uani 0.198(4) 1 d D U P F 2
H79C H 0.195803 0.030054 0.212335 0.043 Uiso 0.198(4) 1 calc R U P F 2
H79D H 0.312414 0.079787 0.254367 0.043 Uiso 0.198(4) 1 calc R U P F 2
C80B C 0.2600(7) 0.1350(6) 0.1823(5) 0.044(2) Uani 0.198(4) 1 d D U P F 2
H80C H 0.311597 0.191996 0.209690 0.052 Uiso 0.198(4) 1 calc R U P F 2
H80D H 0.194115 0.145062 0.170041 0.052 Uiso 0.198(4) 1 calc R U P F 2
C81B C 0.2944(18) 0.0895(11) 0.1016(8) 0.042(4) Uani 0.198(4) 1 d D U P F 2
H81D H 0.358216 0.077024 0.112947 0.063 Uiso 0.198(4) 1 calc R U P F 2
H81E H 0.306398 0.126686 0.068671 0.063 Uiso 0.198(4) 1 calc R U P F 2
H81F H 0.240802 0.035370 0.071320 0.063 Uiso 0.198(4) 1 calc R U P F 2
C82 C 0.53601(10) 0.33675(10) 0.37334(9) 0.0278(3) Uani 1 1 d . . . . .
H82A H 0.557329 0.309887 0.410554 0.033 Uiso 1 1 calc R U . . .
H82B H 0.562660 0.400192 0.400494 0.033 Uiso 1 1 calc R U . . .
C83 C 0.57889(11) 0.30883(9) 0.29320(9) 0.0264(3) Uani 1 1 d . . . . .
H83A H 0.557812 0.336616 0.256777 0.032 Uiso 1 1 calc R U . . .
H83B H 0.549754 0.245597 0.265648 0.032 Uiso 1 1 calc R U . . .
C84 C 0.69573(12) 0.33252(12) 0.30597(11) 0.0390(4) Uani 1 1 d . . . . .
H84A H 0.716957 0.306544 0.343337 0.059 Uiso 1 1 calc R U . . .
H84B H 0.724993 0.395389 0.329799 0.059 Uiso 1 1 calc R U . . .
H84C H 0.720494 0.310901 0.252999 0.059 Uiso 1 1 calc R U . . .
O2 O 0.63360(7) 0.16538(6) 0.63058(6) 0.0246(2) Uani 1 1 d D . . . .
O4 O 0.67458(7) 0.32539(6) 1.00003(6) 0.0261(2) Uani 1 1 d . . . . .
O5 O 0.21872(14) 0.14191(13) 0.79912(12) 0.0290(6) Uani 0.514(3) 1 d . . P A 1
O5B O 0.23234(15) 0.23000(13) 0.79209(13) 0.0304(6) Uani 0.486(3) 1 d D . P A 3
O7 O -0.02713(7) 0.15595(6) 0.24296(6) 0.0255(2) Uani 1 1 d . . . . .
O9 O 0.42638(7) 0.31060(6) 0.35669(5) 0.02193(19) Uani 1 1 d . . . . .
O10 O 0.11858(10) 0.38627(9) 0.62637(8) 0.0250(4) Uani 0.707(3) 1 d . . P D 1
O10B O 0.1301(3) 0.2991(2) 0.6346(2) 0.0277(10) Uani 0.293(3) 1 d . . P D 2
O11 O 0.0974(13) 0.3118(11) 0.7891(10) 0.054(5) Uani 0.086(4) 1 d D U P G 2
H11 H 0.103811 0.308149 0.740256 0.082 Uiso 0.086(4) 1 calc R U P G 2
C85 C 0.140(4) 0.387(3) 0.836(2) 0.064(5) Uani 0.086(4) 1 d D U P G 2
H85A H 0.123294 0.426793 0.811238 0.077 Uiso 0.086(4) 1 calc R U P G 2
H85B H 0.215732 0.397543 0.838772 0.077 Uiso 0.086(4) 1 calc R U P G 2
C86 C 0.112(3) 0.414(2) 0.9302(19) 0.053(6) Uani 0.086(4) 1 d D U P G 2
H86A H 0.038705 0.387875 0.929643 0.080 Uiso 0.086(4) 1 calc R U P G 2
H86B H 0.128703 0.477287 0.954465 0.080 Uiso 0.086(4) 1 calc R U P G 2
H86C H 0.152454 0.394240 0.962811 0.080 Uiso 0.086(4) 1 calc R U P G 2
O11B O 0.2362(16) 0.4028(13) 0.8476(14) 0.059(6) Uani 0.069(4) 1 d D U P H 3
H11B H 0.244420 0.357055 0.815238 0.088 Uiso 0.069(4) 1 calc DR U P H 3
C85B C 0.143(4) 0.392(4) 0.854(2) 0.062(5) Uani 0.069(4) 1 d D U P H 3
H85C H 0.104222 0.333380 0.815233 0.074 Uiso 0.069(4) 1 calc R U P H 3
H85D H 0.121110 0.433659 0.835069 0.074 Uiso 0.069(4) 1 calc R U P H 3
C86B C 0.107(4) 0.401(3) 0.944(3) 0.065(9) Uani 0.069(4) 1 d D U P H 3
H86D H 0.128324 0.360831 0.964241 0.097 Uiso 0.069(4) 1 calc R U P H 3
H86E H 0.031747 0.387727 0.939659 0.097 Uiso 0.069(4) 1 calc R U P H 3
H86F H 0.138704 0.460220 0.982020 0.097 Uiso 0.069(4) 1 calc R U P H 3
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 119.0(2) . . ?
O1B C1 C6 113.2(16) . . ?
O1 C1 C2 118.8(2) . . ?
O1B C1 C2 125.1(16) . . ?
C6 C1 C2 121.57(12) . . ?
C3 C2 C1 117.98(13) . . ?
C3 C2 C28 121.72(13) . . ?
C1 C2 C28 119.86(12) . . ?
C4 C3 C2 121.06(13) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.58(13) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.08(13) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.13(12) . . ?
C5 C6 C7 122.04(12) . . ?
C1 C6 C7 119.19(12) . . ?
C6 C7 C9 108.69(11) . . ?
C6 C7 H7A 110.0 . . ?
C9 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
C9 C7 H7B 110.0 . . ?
H7A C7 H7B 108.3 . . ?
O2 C8 C9 119.48(11) . . ?
O2 C8 C13 118.78(11) . . ?
C9 C8 C13 121.61(12) . . ?
C10 C9 C8 118.12(12) . . ?
C10 C9 C7 120.08(12) . . ?
C8 C9 C7 121.56(12) . . ?
C11 C10 C9 121.69(12) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 118.59(12) . . ?
C12 C11 C30 120.06(12) . . ?
C10 C11 C30 121.34(12) . . ?
C13 C12 C11 121.69(12) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C8 118.26(11) . . ?
C12 C13 C14 119.45(11) . . ?
C8 C13 C14 122.14(12) . . ?
C16 C14 C13 109.30(10) . . ?
C16 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C16 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
O3B C15 C20 118.8(9) . . ?
O3C C15 C20 126.5(17) . . ?
O3 C15 C20 118.0(5) . . ?
O3B C15 C16 118.6(10) . . ?
O3C C15 C16 111.5(17) . . ?
O3 C15 C16 119.9(5) . . ?
C20 C15 C16 121.67(12) . . ?
C17 C16 C15 118.09(12) . . ?
C17 C16 C14 122.38(12) . . ?
C15 C16 C14 118.86(12) . . ?
C18 C17 C16 120.81(13) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.16(13) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.41(13) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 118.22(12) . . ?
C15 C20 C21 118.88(12) . . ?
C19 C20 C21 121.89(12) . . ?
C20 C21 C23 108.65(11) . . ?
C20 C21 H21A 110.0 . . ?
C23 C21 H21A 110.0 . . ?
C20 C21 H21B 110.0 . . ?
C23 C21 H21B 110.0 . . ?
H21A C21 H21B 108.3 . . ?
O4 C22 C23 119.23(12) . . ?
O4 C22 C27 119.19(12) . . ?
C23 C22 C27 121.50(13) . . ?
C24 C23 C22 118.06(12) . . ?
C24 C23 C21 120.37(12) . . ?
C22 C23 C21 121.45(12) . . ?
C25 C24 C23 121.84(13) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 118.43(13) . . ?
C26 C25 C29 120.88(13) . . ?
C24 C25 C29 120.69(14) . . ?
C25 C26 C27 121.80(13) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C22 118.30(13) . . ?
C26 C27 C28 119.86(12) . . ?
C22 C27 C28 121.68(13) . . ?
C2 C28 C27 109.66(11) . . ?
C2 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C2 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
O5B C29 C25 116.12(15) . . ?
C25 C29 O5 112.73(14) . . ?
C25 C29 H29A 109.0 . . ?
O5 C29 H29A 109.0 . . ?
C25 C29 H29B 109.0 . . ?
O5 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
O5B C29 H29C 108.3 . . ?
C25 C29 H29C 108.3 . . ?
O5B C29 H29D 108.3 . . ?
C25 C29 H29D 108.3 . . ?
H29C C29 H29D 107.4 . . ?
O5 C30 C11 116.89(14) . . ?
O5B C30 C11 113.92(13) . . ?
O5 C30 H30A 108.1 . . ?
C11 C30 H30A 108.1 . . ?
O5 C30 H30B 108.1 . . ?
C11 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
O5B C30 H30C 108.8 . . ?
C11 C30 H30C 108.8 . . ?
O5B C30 H30D 108.8 . . ?
C11 C30 H30D 108.8 . . ?
H30C C30 H30D 107.7 . . ?
C1 O1 C31 115.6(2) . . ?
O1 C31 C32 112.7(2) . . ?
O1 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
O1 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 111.2(2) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 O1B C31B 125.0(17) . . ?
O1B C31B C32B 117.3(17) . . ?
O1B C31B H31C 108.0 . . ?
C32B C31B H31C 108.0 . . ?
O1B C31B H31D 108.0 . . ?
C32B C31B H31D 108.0 . . ?
H31C C31B H31D 107.2 . . ?
C31B C32B C33B 115.6(14) . . ?
C31B C32B H32C 108.4 . . ?
C33B C32B H32C 108.4 . . ?
C31B C32B H32D 108.4 . . ?
C33B C32B H32D 108.4 . . ?
H32C C32B H32D 107.4 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
O2 C34 C35 109.36(10) . . ?
O2 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
O2 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C34 C35 C36 110.50(11) . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C15 O3 C37 116.1(5) . . ?
O3 C37 C38 112.4(5) . . ?
O3 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
O3 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C39 111.1(3) . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C15 O3B C37B 111.4(10) . . ?
O3B C37B C38B 110.9(10) . . ?
O3B C37B H37C 109.4 . . ?
C38B C37B H37C 109.4 . . ?
O3B C37B H37D 109.4 . . ?
C38B C37B H37D 109.4 . . ?
H37C C37B H37D 108.0 . . ?
C37B C38B C39B 111.7(7) . . ?
C37B C38B H38C 109.3 . . ?
C39B C38B H38C 109.3 . . ?
C37B C38B H38D 109.3 . . ?
C39B C38B H38D 109.3 . . ?
H38C C38B H38D 107.9 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C15 O3C C37C 121(3) . . ?
O3C C37C C38C 113.5(19) . . ?
O3C C37C H37E 108.9 . . ?
C38C C37C H37E 108.9 . . ?
O3C C37C H37F 108.9 . . ?
C38C C37C H37F 108.9 . . ?
H37E C37C H37F 107.7 . . ?
C37C C38C C39C 112.2(17) . . ?
C37C C38C H38E 109.2 . . ?
C39C C38C H38E 109.2 . . ?
C37C C38C H38F 109.2 . . ?
C39C C38C H38F 109.2 . . ?
H38E C38C H38F 107.9 . . ?
C38C C39C H39G 109.5 . . ?
C38C C39C H39H 109.5 . . ?
H39G C39C H39H 109.5 . . ?
C38C C39C H39I 109.5 . . ?
H39G C39C H39I 109.5 . . ?
H39H C39C H39I 109.5 . . ?
O4 C40 C41 108.54(13) . . ?
O4 C40 H40A 110.0 . . ?
C41 C40 H40A 110.0 . . ?
O4 C40 H40B 110.0 . . ?
C41 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
C40 C41 C42 113.44(17) . . ?
C40 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C43 C48 118.36(16) . . ?
O6 C43 C44 119.17(16) . . ?
C48 C43 C44 121.64(12) . . ?
C48 C43 O6B 119.6(6) . . ?
C44 C43 O6B 118.1(6) . . ?
C45 C44 C43 117.86(12) . . ?
C45 C44 C70 122.27(12) . . ?
C43 C44 C70 118.94(11) . . ?
C46 C45 C44 121.09(13) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 119.76(13) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.70(13) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C43 118.37(12) . . ?
C47 C48 C49 122.27(12) . . ?
C43 C48 C49 118.67(12) . . ?
C48 C49 C51 109.42(11) . . ?
C48 C49 H49A 109.8 . . ?
C51 C49 H49A 109.8 . . ?
C48 C49 H49B 109.8 . . ?
C51 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
O7 C50 C55 119.15(12) . . ?
O7 C50 C51 119.28(12) . . ?
C55 C50 C51 121.43(12) . . ?
C52 C51 C50 118.26(12) . . ?
C52 C51 C49 120.08(12) . . ?
C50 C51 C49 121.57(12) . . ?
C53 C52 C51 121.81(13) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C52 C53 C54 118.43(13) . . ?
C52 C53 C72 120.86(13) . . ?
C54 C53 C72 120.69(13) . . ?
C53 C54 C55 121.79(12) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 H54 119.1 . . ?
C54 C55 C50 118.18(12) . . ?
C54 C55 C56 119.74(12) . . ?
C50 C55 C56 121.91(13) . . ?
C58 C56 C55 108.73(11) . . ?
C58 C56 H56A 109.9 . . ?
C55 C56 H56A 109.9 . . ?
C58 C56 H56B 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
O8B C57 C62 117.7(13) . . ?
O8 C57 C62 118.2(3) . . ?
O8B C57 C58 120.4(13) . . ?
O8 C57 C58 119.1(3) . . ?
C62 C57 C58 121.83(12) . . ?
C59 C58 C57 117.89(14) . . ?
C59 C58 C56 121.73(13) . . ?
C57 C58 C56 119.38(12) . . ?
C60 C59 C58 120.92(14) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C61 120.09(14) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C62 120.39(14) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C57 C62 C61 118.50(13) . . ?
C57 C62 C63 118.56(12) . . ?
C61 C62 C63 122.27(13) . . ?
C62 C63 C65 109.80(11) . . ?
C62 C63 H63A 109.7 . . ?
C65 C63 H63A 109.7 . . ?
C62 C63 H63B 109.7 . . ?
C65 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
O9 C64 C65 119.20(11) . . ?
O9 C64 C69 119.06(11) . . ?
C65 C64 C69 121.58(11) . . ?
C66 C65 C64 118.19(11) . . ?
C66 C65 C63 119.76(12) . . ?
C64 C65 C63 121.92(12) . . ?
C67 C66 C65 121.69(12) . . ?
C67 C66 H66 119.2 . . ?
C65 C66 H66 119.2 . . ?
C68 C67 C66 118.53(12) . . ?
C68 C67 C71 120.42(12) . . ?
C66 C67 C71 121.04(12) . . ?
C67 C68 C69 121.75(12) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C68 C69 C64 118.23(11) . . ?
C68 C69 C70 120.10(11) . . ?
C64 C69 C70 121.52(11) . . ?
C44 C70 C69 108.81(10) . . ?
C44 C70 H70A 109.9 . . ?
C69 C70 H70A 109.9 . . ?
C44 C70 H70B 109.9 . . ?
C69 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
O10 C71 C67 114.78(11) . . ?
O10B C71 C67 112.31(16) . . ?
O10 C71 H71A 108.6 . . ?
C67 C71 H71A 108.6 . . ?
O10 C71 H71B 108.6 . . ?
C67 C71 H71B 108.6 . . ?
H71A C71 H71B 107.5 . . ?
O10B C71 H71C 109.1 . . ?
C67 C71 H71C 109.1 . . ?
O10B C71 H71D 109.1 . . ?
C67 C71 H71D 109.1 . . ?
H71C C71 H71D 107.9 . . ?
O10 C72 C53 114.14(12) . . ?
O10B C72 C53 115.59(16) . . ?
O10 C72 H72A 108.7 . . ?
C53 C72 H72A 108.7 . . ?
O10 C72 H72B 108.7 . . ?
C53 C72 H72B 108.7 . . ?
H72A C72 H72B 107.6 . . ?
O10B C72 H72C 108.4 . . ?
C53 C72 H72C 108.4 . . ?
O10B C72 H72D 108.4 . . ?
C53 C72 H72D 108.4 . . ?
H72C C72 H72D 107.4 . . ?
C43 O6 C73 111.70(18) . . ?
O6 C73 C74 110.7(2) . . ?
O6 C73 H73A 109.5 . . ?
C74 C73 H73A 109.5 . . ?
O6 C73 H73B 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 108.1 . . ?
C73 C74 C75 110.8(2) . . ?
C73 C74 H74A 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C75 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C43 O6B C73B 121.9(8) . . ?
O6B C73B C74B 113.5(10) . . ?
O6B C73B H73C 108.9 . . ?
C74B C73B H73C 108.9 . . ?
O6B C73B H73D 108.9 . . ?
C74B C73B H73D 108.9 . . ?
H73C C73B H73D 107.7 . . ?
C73B C74B C75B 112.7(9) . . ?
C73B C74B H74C 109.1 . . ?
C75B C74B H74C 109.1 . . ?
C73B C74B H74D 109.1 . . ?
C75B C74B H74D 109.1 . . ?
H74C C74B H74D 107.8 . . ?
C74B C75B H75D 109.5 . . ?
C74B C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
C74B C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
O7 C76 C77 108.09(13) . . ?
O7 C76 H76A 110.1 . . ?
C77 C76 H76A 110.1 . . ?
O7 C76 H76B 110.1 . . ?
C77 C76 H76B 110.1 . . ?
H76A C76 H76B 108.4 . . ?
C78 C77 C76 113.16(17) . . ?
C78 C77 H77A 108.9 . . ?
C76 C77 H77A 108.9 . . ?
C78 C77 H77B 108.9 . . ?
C76 C77 H77B 108.9 . . ?
H77A C77 H77B 107.8 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C57 O8 C79 116.7(3) . . ?
O8 C79 C80 111.4(3) . . ?
O8 C79 H79A 109.4 . . ?
C80 C79 H79A 109.4 . . ?
O8 C79 H79B 109.4 . . ?
C80 C79 H79B 109.4 . . ?
H79A C79 H79B 108.0 . . ?
C79 C80 C81 111.3(3) . . ?
C79 C80 H80A 109.4 . . ?
C81 C80 H80A 109.4 . . ?
C79 C80 H80B 109.4 . . ?
C81 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C57 O8B C79B 113.7(11) . . ?
O8B C79B C80B 110.8(8) . . ?
O8B C79B H79C 109.5 . . ?
C80B C79B H79C 109.5 . . ?
O8B C79B H79D 109.5 . . ?
C80B C79B H79D 109.5 . . ?
H79C C79B H79D 108.1 . . ?
C79B C80B C81B 114.5(9) . . ?
C79B C80B H80C 108.6 . . ?
C81B C80B H80C 108.6 . . ?
C79B C80B H80D 108.6 . . ?
C81B C80B H80D 108.6 . . ?
H80C C80B H80D 107.6 . . ?
C80B C81B H81D 109.5 . . ?
C80B C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
C80B C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
O9 C82 C83 108.60(11) . . ?
O9 C82 H82A 110.0 . . ?
C83 C82 H82A 110.0 . . ?
O9 C82 H82B 110.0 . . ?
C83 C82 H82B 110.0 . . ?
H82A C82 H82B 108.4 . . ?
C82 C83 C84 111.83(12) . . ?
C82 C83 H83A 109.3 . . ?
C84 C83 H83A 109.3 . . ?
C82 C83 H83B 109.3 . . ?
C84 C83 H83B 109.3 . . ?
H83A C83 H83B 107.9 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C8 O2 C34 113.56(10) . . ?
C22 O4 C40 112.80(11) . . ?
C30 O5 C29 112.24(15) . . ?
C29 O5B C30 112.58(17) . . ?
C50 O7 C76 113.26(10) . . ?
C64 O9 C82 113.41(10) . . ?
C71 O10 C72 111.81(12) . . ?
C71 O10B C72 107.6(2) . . ?
C85 O11 H11 109.5 . . ?
O11 C85 C86 117(4) . . ?
O11 C85 H85A 108.0 . . ?
C86 C85 H85A 108.0 . . ?
O11 C85 H85B 108.0 . . ?
C86 C85 H85B 108.0 . . ?
H85A C85 H85B 107.3 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85B O11B H11B 109.5 . . ?
O11B C85B C86B 118(4) . . ?
O11B C85B H85C 107.9 . . ?
C86B C85B H85C 107.9 . . ?
O11B C85B H85D 107.9 . . ?
C86B C85B H85D 107.9 . . ?
H85C C85B H85D 107.2 . . ?
C85B C86B H86D 109.5 . . ?
C85B C86B H86E 109.5 . . ?
H86D C86B H86E 109.5 . . ?
C85B C86B H86F 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
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
C1 O1 1.378(2) . ?
C1 O1B 1.386(15) . ?
C1 C6 1.3955(19) . ?
C1 C2 1.4012(19) . ?
C2 C3 1.3941(19) . ?
C2 C28 1.514(2) . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3920(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.5133(19) . ?
C7 C9 1.5263(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.3870(16) . ?
C8 C9 1.3961(18) . ?
C8 C13 1.3985(18) . ?
C9 C10 1.3927(19) . ?
C10 C11 1.3912(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3898(18) . ?
C11 C30 1.5069(19) . ?
C12 C13 1.3892(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.5241(17) . ?
C14 C16 1.5102(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O3B 1.366(11) . ?
C15 O3C 1.384(15) . ?
C15 O3 1.391(5) . ?
C15 C20 1.3943(19) . ?
C15 C16 1.3968(19) . ?
C16 C17 1.3941(18) . ?
C17 C18 1.381(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3956(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.5122(19) . ?
C21 C23 1.5318(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O4 1.3896(16) . ?
C22 C23 1.3963(19) . ?
C22 C27 1.3967(19) . ?
C23 C24 1.3923(19) . ?
C24 C25 1.391(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(2) . ?
C25 C29 1.509(2) . ?
C26 C27 1.390(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.525(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O5B 1.412(3) . ?
C29 O5 1.526(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C30 O5 1.357(2) . ?
C30 O5B 1.468(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
O1 C31 1.431(3) . ?
C31 C32 1.502(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.528(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O1B C31B 1.423(14) . ?
C31B C32B 1.485(12) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.508(14) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 O2 1.4325(15) . ?
C34 C35 1.5061(18) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.5197(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O3 C37 1.433(7) . ?
C37 C38 1.499(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.522(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O3B C37B 1.447(11) . ?
C37B C38B 1.489(7) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.533(11) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
O3C C37C 1.437(15) . ?
C37C C38C 1.497(14) . ?
C37C H37E 0.9900 . ?
C37C H37F 0.9900 . ?
C38C C39C 1.518(14) . ?
C38C H38E 0.9900 . ?
C38C H38F 0.9900 . ?
C39C H39G 0.9800 . ?
C39C H39H 0.9800 . ?
C39C H39I 0.9800 . ?
C40 O4 1.4366(17) . ?
C40 C41 1.503(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.513(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 O6 1.372(3) . ?
C43 C48 1.3990(18) . ?
C43 C44 1.4004(18) . ?
C43 O6B 1.449(10) . ?
C44 C45 1.3919(19) . ?
C44 C70 1.5114(18) . ?
C45 C46 1.389(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.3895(19) . ?
C47 H47 0.9500 . ?
C48 C49 1.5141(19) . ?
C49 C51 1.5224(18) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O7 1.3894(16) . ?
C50 C55 1.3959(19) . ?
C50 C51 1.3992(18) . ?
C51 C52 1.3899(19) . ?
C52 C53 1.3887(19) . ?
C52 H52 0.9500 . ?
C53 C54 1.3905(19) . ?
C53 C72 1.513(2) . ?
C54 C55 1.393(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.5235(19) . ?
C56 C58 1.515(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 O8B 1.373(13) . ?
C57 O8 1.384(3) . ?
C57 C62 1.3922(19) . ?
C57 C58 1.3990(19) . ?
C58 C59 1.395(2) . ?
C59 C60 1.386(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.3962(19) . ?
C61 H61 0.9500 . ?
C62 C63 1.511(2) . ?
C63 C65 1.5240(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O9 1.3926(15) . ?
C64 C65 1.3962(18) . ?
C64 C69 1.3981(18) . ?
C65 C66 1.3942(18) . ?
C66 C67 1.3910(18) . ?
C66 H66 0.9500 . ?
C67 C68 1.3906(18) . ?
C67 C71 1.5110(18) . ?
C68 C69 1.3915(18) . ?
C68 H68 0.9500 . ?
C69 C70 1.5238(17) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 O10 1.4403(19) . ?
C71 O10B 1.479(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 H71C 0.9900 . ?
C71 H71D 0.9900 . ?
C72 O10 1.448(2) . ?
C72 O10B 1.484(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 H72C 0.9900 . ?
C72 H72D 0.9900 . ?
O6 C73 1.449(3) . ?
C73 C74 1.517(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.528(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O6B C73B 1.487(10) . ?
C73B C74B 1.502(11) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C74B C75B 1.515(11) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C76 O7 1.4331(17) . ?
C76 C77 1.510(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.505(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O8 C79 1.431(4) . ?
C79 C80 1.513(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.526(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O8B C79B 1.441(12) . ?
C79B C80B 1.467(10) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
C80B C81B 1.519(12) . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C82 O9 1.4282(15) . ?
C82 C83 1.5072(19) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.522(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O11 C85 1.25(5) . ?
O11 H11 0.8400 . ?
C85 C86 1.63(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
O11B C85B 1.25(5) . ?
O11B H11B 0.8400 . ?
C85B C86B 1.63(3) . ?
C85B H85C 0.9900 . ?
C85B H85D 0.9900 . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
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
_geom_hbond_publ_flag
O11^b H11^b O10B^b 0.84 1.85 2.685(16) 174.6 . yes
O11B^c H11B^c O5B^c 0.84 2.05 2.79(2) 147.2 . yes
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 C2 C3 178.20(18) . . . . ?
O1B C1 C2 C3 -177.7(11) . . . . ?
C6 C1 C2 C3 7.3(2) . . . . ?
O1 C1 C2 C28 5.7(2) . . . . ?
O1B C1 C2 C28 9.8(11) . . . . ?
C6 C1 C2 C28 -165.22(13) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C28 C2 C3 C4 171.67(13) . . . . ?
C2 C3 C4 C5 -4.4(2) . . . . ?
C3 C4 C5 C6 3.1(2) . . . . ?
C4 C5 C6 C1 3.2(2) . . . . ?
C4 C5 C6 C7 -167.49(13) . . . . ?
O1 C1 C6 C5 -179.44(18) . . . . ?
O1B C1 C6 C5 175.9(10) . . . . ?
C2 C1 C6 C5 -8.5(2) . . . . ?
O1 C1 C6 C7 -8.4(2) . . . . ?
O1B C1 C6 C7 -13.1(10) . . . . ?
C2 C1 C6 C7 162.45(12) . . . . ?
C5 C6 C7 C9 109.83(14) . . . . ?
C1 C6 C7 C9 -60.80(16) . . . . ?
O2 C8 C9 C10 177.61(11) . . . . ?
C13 C8 C9 C10 1.82(18) . . . . ?
O2 C8 C9 C7 3.19(18) . . . . ?
C13 C8 C9 C7 -172.60(11) . . . . ?
C6 C7 C9 C10 -44.79(16) . . . . ?
C6 C7 C9 C8 129.52(13) . . . . ?
C8 C9 C10 C11 -1.03(19) . . . . ?
C7 C9 C10 C11 173.48(12) . . . . ?
C9 C10 C11 C12 -0.82(19) . . . . ?
C9 C10 C11 C30 178.46(12) . . . . ?
C10 C11 C12 C13 1.99(19) . . . . ?
C30 C11 C12 C13 -177.31(12) . . . . ?
C11 C12 C13 C8 -1.23(19) . . . . ?
C11 C12 C13 C14 -176.85(12) . . . . ?
O2 C8 C13 C12 -176.54(11) . . . . ?
C9 C8 C13 C12 -0.73(18) . . . . ?
O2 C8 C13 C14 -1.04(18) . . . . ?
C9 C8 C13 C14 174.77(12) . . . . ?
C12 C13 C14 C16 46.91(16) . . . . ?
C8 C13 C14 C16 -128.54(13) . . . . ?
O3B C15 C16 C17 176.0(6) . . . . ?
O3C C15 C16 C17 -179.8(15) . . . . ?
O3 C15 C16 C17 179.9(3) . . . . ?
C20 C15 C16 C17 7.01(18) . . . . ?
O3B C15 C16 C14 5.2(6) . . . . ?
O3C C15 C16 C14 9.4(15) . . . . ?
O3 C15 C16 C14 9.0(4) . . . . ?
C20 C15 C16 C14 -163.83(12) . . . . ?
C13 C14 C16 C17 -106.57(14) . . . . ?
C13 C14 C16 C15 63.87(15) . . . . ?
C15 C16 C17 C18 0.03(18) . . . . ?
C14 C16 C17 C18 170.53(12) . . . . ?
C16 C17 C18 C19 -4.6(2) . . . . ?
C17 C18 C19 C20 2.3(2) . . . . ?
O3B C15 C20 C19 -178.3(7) . . . . ?
O3C C15 C20 C19 178.6(17) . . . . ?
O3 C15 C20 C19 177.7(3) . . . . ?
C16 C15 C20 C19 -9.25(19) . . . . ?
O3B C15 C20 C21 -9.5(7) . . . . ?
O3C C15 C20 C21 -12.7(17) . . . . ?
O3 C15 C20 C21 -13.5(4) . . . . ?
C16 C15 C20 C21 159.48(12) . . . . ?
C18 C19 C20 C15 4.5(2) . . . . ?
C18 C19 C20 C21 -163.86(13) . . . . ?
C15 C20 C21 C23 -63.39(16) . . . . ?
C19 C20 C21 C23 104.91(14) . . . . ?
O4 C22 C23 C24 178.34(11) . . . . ?
C27 C22 C23 C24 1.82(19) . . . . ?
O4 C22 C23 C21 2.17(18) . . . . ?
C27 C22 C23 C21 -174.35(12) . . . . ?
C20 C21 C23 C24 -43.35(16) . . . . ?
C20 C21 C23 C22 132.73(13) . . . . ?
C22 C23 C24 C25 0.5(2) . . . . ?
C21 C23 C24 C25 176.72(12) . . . . ?
C23 C24 C25 C26 -1.7(2) . . . . ?
C23 C24 C25 C29 178.05(13) . . . . ?
C24 C25 C26 C27 0.6(2) . . . . ?
C29 C25 C26 C27 -179.15(13) . . . . ?
C25 C26 C27 C22 1.6(2) . . . . ?
C25 C26 C27 C28 -173.86(13) . . . . ?
O4 C22 C27 C26 -179.39(11) . . . . ?
C23 C22 C27 C26 -2.9(2) . . . . ?
O4 C22 C27 C28 -3.99(19) . . . . ?
C23 C22 C27 C28 172.54(12) . . . . ?
C3 C2 C28 C27 -111.98(14) . . . . ?
C1 C2 C28 C27 60.25(17) . . . . ?
C26 C27 C28 C2 50.17(17) . . . . ?
C22 C27 C28 C2 -125.17(14) . . . . ?
C26 C25 C29 O5B -123.08(18) . . . . ?
C24 C25 C29 O5B 57.2(2) . . . . ?
C26 C25 C29 O5 -53.8(2) . . . . ?
C24 C25 C29 O5 126.43(16) . . . . ?
C12 C11 C30 O5 -123.11(16) . . . . ?
C10 C11 C30 O5 57.61(19) . . . . ?
C12 C11 C30 O5B -49.97(19) . . . . ?
C10 C11 C30 O5B 130.76(15) . . . . ?
C6 C1 O1 C31 -109.4(3) . . . . ?
C2 C1 O1 C31 79.4(3) . . . . ?
C1 O1 C31 C32 97.1(3) . . . . ?
O1 C31 C32 C33 175.4(2) . . . . ?
C6 C1 O1B C31B -74(3) . . . . ?
C2 C1 O1B C31B 111(3) . . . . ?
C1 O1B C31B C32B -89(3) . . . . ?
O1B C31B C32B C33B -168.6(19) . . . . ?
O2 C34 C35 C36 -175.81(11) . . . . ?
C20 C15 O3 C37 -73.2(8) . . . . ?
C16 C15 O3 C37 113.7(7) . . . . ?
C15 O3 C37 C38 -85.9(8) . . . . ?
O3 C37 C38 C39 -178.4(4) . . . . ?
C20 C15 O3B C37B -113.7(12) . . . . ?
C16 C15 O3B C37B 77.0(15) . . . . ?
C15 O3B C37B C38B 90.4(16) . . . . ?
O3B C37B C38B C39B 174.9(12) . . . . ?
C20 C15 O3C C37C -112(3) . . . . ?
C16 C15 O3C C37C 75(3) . . . . ?
C15 O3C C37C C38C 96(3) . . . . ?
O3C C37C C38C C39C -82(3) . . . . ?
O4 C40 C41 C42 -63.5(2) . . . . ?
O6 C43 C44 C45 -177.73(15) . . . . ?
C48 C43 C44 C45 -8.32(19) . . . . ?
O6B C43 C44 C45 162.4(4) . . . . ?
O6 C43 C44 C70 -8.5(2) . . . . ?
C48 C43 C44 C70 160.88(12) . . . . ?
O6B C43 C44 C70 -28.5(4) . . . . ?
C43 C44 C45 C46 2.7(2) . . . . ?
C70 C44 C45 C46 -166.08(13) . . . . ?
C44 C45 C46 C47 3.0(2) . . . . ?
C45 C46 C47 C48 -3.5(2) . . . . ?
C46 C47 C48 C43 -1.9(2) . . . . ?
C46 C47 C48 C49 168.53(13) . . . . ?
O6 C43 C48 C47 177.42(15) . . . . ?
C44 C43 C48 C47 7.9(2) . . . . ?
O6B C43 C48 C47 -162.6(4) . . . . ?
O6 C43 C48 C49 6.6(2) . . . . ?
C44 C43 C48 C49 -162.84(12) . . . . ?
O6B C43 C48 C49 26.6(4) . . . . ?
C47 C48 C49 C51 -107.35(15) . . . . ?
C43 C48 C49 C51 63.03(16) . . . . ?
O7 C50 C51 C52 -177.79(11) . . . . ?
C55 C50 C51 C52 -2.00(18) . . . . ?
O7 C50 C51 C49 -1.10(18) . . . . ?
C55 C50 C51 C49 174.68(11) . . . . ?
C48 C49 C51 C52 44.56(16) . . . . ?
C48 C49 C51 C50 -132.07(13) . . . . ?
C50 C51 C52 C53 -0.87(18) . . . . ?
C49 C51 C52 C53 -177.60(12) . . . . ?
C51 C52 C53 C54 2.57(19) . . . . ?
C51 C52 C53 C72 -175.91(12) . . . . ?
C52 C53 C54 C55 -1.48(19) . . . . ?
C72 C53 C54 C55 177.00(12) . . . . ?
C53 C54 C55 C50 -1.25(19) . . . . ?
C53 C54 C55 C56 174.04(12) . . . . ?
O7 C50 C55 C54 178.82(11) . . . . ?
C51 C50 C55 C54 3.03(19) . . . . ?
O7 C50 C55 C56 3.64(18) . . . . ?
C51 C50 C55 C56 -172.15(12) . . . . ?
C54 C55 C56 C58 -46.59(17) . . . . ?
C50 C55 C56 C58 128.52(13) . . . . ?
O8B C57 C58 C59 171.7(7) . . . . ?
O8 C57 C58 C59 -176.11(19) . . . . ?
C62 C57 C58 C59 -7.1(2) . . . . ?
O8B C57 C58 C56 -19.6(7) . . . . ?
O8 C57 C58 C56 -7.4(2) . . . . ?
C62 C57 C58 C56 161.65(13) . . . . ?
C55 C56 C58 C59 109.25(15) . . . . ?
C55 C56 C58 C57 -59.07(17) . . . . ?
C57 C58 C59 C60 3.1(2) . . . . ?
C56 C58 C59 C60 -165.33(14) . . . . ?
C58 C59 C60 C61 2.0(2) . . . . ?
C59 C60 C61 C62 -3.5(2) . . . . ?
O8B C57 C62 C61 -173.1(7) . . . . ?
O8 C57 C62 C61 174.8(2) . . . . ?
C58 C57 C62 C61 5.7(2) . . . . ?
O8B C57 C62 C63 16.1(7) . . . . ?
O8 C57 C62 C63 4.0(2) . . . . ?
C58 C57 C62 C63 -165.14(12) . . . . ?
C60 C61 C62 C57 -0.3(2) . . . . ?
C60 C61 C62 C63 170.21(13) . . . . ?
C57 C62 C63 C65 62.19(16) . . . . ?
C61 C62 C63 C65 -108.31(14) . . . . ?
O9 C64 C65 C66 -176.11(11) . . . . ?
C69 C64 C65 C66 -0.74(18) . . . . ?
O9 C64 C65 C63 -0.24(18) . . . . ?
C69 C64 C65 C63 175.14(11) . . . . ?
C62 C63 C65 C66 46.43(16) . . . . ?
C62 C63 C65 C64 -129.38(13) . . . . ?
C64 C65 C66 C67 -0.98(19) . . . . ?
C63 C65 C66 C67 -176.95(12) . . . . ?
C65 C66 C67 C68 1.62(19) . . . . ?
C65 C66 C67 C71 -177.57(12) . . . . ?
C66 C67 C68 C69 -0.56(19) . . . . ?
C71 C67 C68 C69 178.63(12) . . . . ?
C67 C68 C69 C64 -1.07(18) . . . . ?
C67 C68 C69 C70 174.50(11) . . . . ?
O9 C64 C69 C68 177.12(11) . . . . ?
C65 C64 C69 C68 1.74(18) . . . . ?
O9 C64 C69 C70 1.62(17) . . . . ?
C65 C64 C69 C70 -173.77(11) . . . . ?
C45 C44 C70 C69 106.73(14) . . . . ?
C43 C44 C70 C69 -61.97(15) . . . . ?
C68 C69 C70 C44 -47.45(15) . . . . ?
C64 C69 C70 C44 127.97(12) . . . . ?
C68 C67 C71 O10 59.66(17) . . . . ?
C66 C67 C71 O10 -121.17(14) . . . . ?
C68 C67 C71 O10B 133.25(18) . . . . ?
C66 C67 C71 O10B -47.6(2) . . . . ?
C52 C53 C72 O10 -49.64(18) . . . . ?
C54 C53 C72 O10 131.91(14) . . . . ?
C52 C53 C72 O10B -123.76(19) . . . . ?
C54 C53 C72 O10B 57.8(2) . . . . ?
C48 C43 O6 C73 110.7(2) . . . . ?
C44 C43 O6 C73 -79.6(2) . . . . ?
C43 O6 C73 C74 -87.1(3) . . . . ?
O6 C73 C74 C75 -175.7(2) . . . . ?
C48 C43 O6B C73B 107.4(10) . . . . ?
C44 C43 O6B C73B -63.5(12) . . . . ?
C43 O6B C73B C74B -89.5(13) . . . . ?
O6B C73B C74B C75B -70.9(13) . . . . ?
O7 C76 C77 C78 62.4(2) . . . . ?
C62 C57 O8 C79 115.8(4) . . . . ?
C58 C57 O8 C79 -74.8(5) . . . . ?
C57 O8 C79 C80 -93.8(5) . . . . ?
O8 C79 C80 C81 -176.3(3) . . . . ?
C62 C57 O8B C79B 83(2) . . . . ?
C58 C57 O8B C79B -96(2) . . . . ?
C57 O8B C79B C80B -179.2(16) . . . . ?
O8B C79B C80B C81B -178.0(17) . . . . ?
O9 C82 C83 C84 -178.63(12) . . . . ?
C9 C8 O2 C34 102.81(13) . . . . ?
C13 C8 O2 C34 -81.28(14) . . . . ?
C35 C34 O2 C8 154.71(11) . . . . ?
C23 C22 O4 C40 90.93(14) . . . . ?
C27 C22 O4 C40 -92.46(15) . . . . ?
C41 C40 O4 C22 -179.90(13) . . . . ?
C11 C30 O5 C29 84.54(18) . . . . ?
C25 C29 O5 C30 -86.30(19) . . . . ?
C25 C29 O5B C30 82.6(2) . . . . ?
C11 C30 O5B C29 -87.13(18) . . . . ?
C55 C50 O7 C76 89.56(15) . . . . ?
C51 C50 O7 C76 -94.56(15) . . . . ?
C77 C76 O7 C50 -177.12(15) . . . . ?
C65 C64 O9 C82 -88.11(14) . . . . ?
C69 C64 O9 C82 96.39(13) . . . . ?
C83 C82 O9 C64 175.22(11) . . . . ?
C67 C71 O10 C72 82.86(15) . . . . ?
C53 C72 O10 C71 -86.73(15) . . . . ?
C67 C71 O10B C72 -87.6(2) . . . . ?
C53 C72 O10B C71 85.8(2) . . . . ?
