# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_rd-p5-2
_database_code_depnum_ccdc_archive 'CCDC 2359089'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C75 H100 N5 O10), 0.6(C3 H6 O), 4(C2 H6 O), 2(C H4 O), 10(Br), 10.4(H2 O)'
_chemical_formula_sum            'C161.80 H256.40 Br10 N10 O37'
_chemical_formula_weight         3732.85

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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   26.50453(14)
_cell_length_b                   14.53119(6)
_cell_length_c                   25.82392(16)
_cell_angle_alpha                90
_cell_angle_beta                 114.2663(7)
_cell_angle_gamma                90
_cell_volume                     9067.12(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    109448
_cell_measurement_theta_min      4.0080
_cell_measurement_theta_max      72.8630

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             3886
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.768
_exptl_crystal_size_mid          0.426
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    3.214
_shelx_estimated_absorpt_T_min   0.192
_shelx_estimated_absorpt_T_max   0.828
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 8 -8 0.1937
4 -8 -8 0.2112
0 9 1 0.1914
-4 9 7 0.2302
-8 5 14 0.3220
0 -9 0 0.2342
-9 -2 16 0.3194
-16 1 1 0.0313
-15 1 -1 0.0309
16 -1 -1 0.0294
-4 -9 6 0.2765
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.7929 8.2442 -7.9942 0.6630 0.2760 0.6959
4.3848 -8.2069 -8.2044 -0.8946 -0.3709 0.2494
-0.2190 9.4165 0.9193 0.9032 0.3750 0.2090
-3.8047 8.5062 7.1974 0.9082 0.3766 -0.1823
-8.0220 4.6639 14.4246 0.6500 0.2689 -0.7107
-0.3710 -9.4289 0.1216 -0.8892 -0.3693 -0.2700
-9.1734 -2.2743 16.0646 0.0182 0.0063 -0.9998
-15.8827 0.7105 0.5943 0.4713 -0.8664 -0.1649
-15.0140 1.0056 -1.2734 0.4772 -0.8774 -0.0497
15.8502 -0.7232 -0.5155 -0.4717 0.8671 0.1600
-4.0043 -8.9995 5.9924 -0.7553 -0.3360 -0.6033
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.675
_oxdiff_exptl_absorpt_empirical_full_max 2.308
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            211614
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.574
_diffrn_reflns_theta_max         73.117
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18049
_reflns_number_gt                16803
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro system (CCD 42.94a (release 21-06-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
The asymmetric unit contains one P5 cation, 5 Br anions and a cocktail
of solvents (5.2 molecules of water, 1 MeOH, 2EtOH and 0.3 acetone)
Three out of the 5 Br anions are disordered over two sites in 
ratios of 80:20. Two out of the 5 OC2H4NMe3 chains and one propagyl group 
are disordered over two sites in the ratio 58:42. 
They have been refined with ADP restraints.
The cavity of the main molecule hosts a three-fold disordered Ethanol 
with ratios 30:30:40 which was refined with rigid bond restraints.
Additionally, the voids contain one molecule EtOH, one MeOH and 3 molecules
H2O which are not disordered. Disordered O18 shares the site with 
disordered BR3. One acetone and two H2O share the same site.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+9.7309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18049
_refine_ls_number_parameters     1294
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.37019(2) 0.25816(2) 0.33952(2) 0.03267(6) Uani 1 1 d . . . . .
Br2 Br 0.44102(2) 0.94138(2) 0.59238(2) 0.04301(7) Uani 1 1 d . . . . .
Br3 Br 0.55529(2) 0.44042(3) 0.43886(2) 0.04765(12) Uani 0.8699(12) 1 d . . P A
1
Br3A Br 0.56542(12) 0.5264(3) 0.41264(14) 0.0889(15) Uani 0.1301(12) 1 d . . P
A 2
Br4 Br 0.42121(9) 0.69201(4) 0.28983(12) 0.0474(4) Uani 0.850(9) 1 d . . P B 1
Br4A Br 0.5603(5) 0.3044(3) 0.6858(7) 0.0542(14) Uani 0.150(9) 1 d . . P B 2
Br5 Br 0.23941(6) 0.75566(10) 0.40622(6) 0.0355(6) Uani 0.81(3) 1 d . . P C 1
Br5A Br 0.2312(11) 0.7528(7) 0.4028(5) 0.072(2) Uani 0.19(3) 1 d . . P C 2
O1 O 0.87883(7) 0.91420(11) 0.35821(8) 0.0388(4) Uani 1 1 d . . . . .
O2 O 0.77628(6) 0.57674(10) 0.29220(6) 0.0319(3) Uani 1 1 d . . . . .
O3 O 0.97528(6) 0.63284(10) 0.45380(6) 0.0277(3) Uani 1 1 d . . . . .
O4 O 0.81623(6) 0.40029(11) 0.46844(6) 0.0316(3) Uani 1 1 d . . . . .
O5 O 0.96474(6) 0.60520(12) 0.63618(7) 0.0343(3) Uani 1 1 d . . . . .
O6 O 0.75331(6) 0.56371(11) 0.62545(7) 0.0310(3) Uani 1 1 d . . . . .
O7 O 0.87803(7) 0.87100(11) 0.68987(7) 0.0395(4) Uani 1 1 d . . . . .
O8 O 0.66455(6) 0.86249(11) 0.52275(8) 0.0402(4) Uani 1 1 d . . . . .
O9 O 0.83436(6) 1.02338(12) 0.51086(7) 0.0370(4) Uani 1 1 d . . . . .
N1 N 0.70490(9) 0.44127(13) 0.19523(8) 0.0334(4) Uani 1 1 d . . . . .
N2 N 0.69602(9) 0.31050(17) 0.42123(10) 0.0449(5) Uani 1 1 d . . . . .
N3 N 0.63783(7) 0.47006(11) 0.61018(7) 0.0244(3) Uani 1 1 d . . . . .
N4 N 0.53211(7) 0.81616(15) 0.48071(8) 0.0357(4) Uani 1 1 d . . . . .
N5 N 0.53299(8) 0.85670(14) 0.24430(9) 0.0374(4) Uani 1 1 d . . . . .
C1 C 0.76237(9) 0.91340(15) 0.31217(9) 0.0312(4) Uani 1 1 d . . . . .
H1A H 0.780993 0.965825 0.302815 0.037 Uiso 1 1 calc R U . . .
H1B H 0.725828 0.904926 0.280088 0.037 Uiso 1 1 calc R U . . .
C2 C 0.79668(9) 0.82724(14) 0.31872(8) 0.0260(4) Uani 1 1 d . . . . .
C3 C 0.85442(9) 0.82841(15) 0.34326(9) 0.0281(4) Uani 1 1 d . . . . .
C4 C 0.88455(9) 0.74748(14) 0.35179(9) 0.0272(4) Uani 1 1 d . . . . .
H4 H 0.923839 0.749888 0.368848 0.033 Uiso 1 1 calc R U . . .
C5 C 0.85824(8) 0.66319(14) 0.33583(8) 0.0241(4) Uani 1 1 d . . . . .
C6 C 0.80058(8) 0.66232(14) 0.30893(8) 0.0251(4) Uani 1 1 d . . . . .
C7 C 0.77032(9) 0.74322(14) 0.30065(8) 0.0263(4) Uani 1 1 d . . . . .
H7 H 0.731066 0.741031 0.282382 0.032 Uiso 1 1 calc R U . . .
C8 C 0.89160(9) 0.57473(14) 0.35153(8) 0.0257(4) Uani 1 1 d . . . . .
H8A H 0.873348 0.527081 0.322406 0.031 Uiso 1 1 calc R U . . .
H8B H 0.929116 0.585655 0.353233 0.031 Uiso 1 1 calc R U . . .
C9 C 0.89565(8) 0.54215(13) 0.40890(8) 0.0231(4) Uani 1 1 d . . . . .
C10 C 0.93697(8) 0.57436(13) 0.45953(8) 0.0225(4) Uani 1 1 d . . . . .
C11 C 0.93883(8) 0.54611(13) 0.51174(8) 0.0229(4) Uani 1 1 d . . . . .
H11 H 0.967987 0.567277 0.545652 0.027 Uiso 1 1 calc R U . . .
C12 C 0.89876(8) 0.48732(13) 0.51539(8) 0.0217(4) Uani 1 1 d . . . . .
C13 C 0.85671(8) 0.45722(14) 0.46471(9) 0.0244(4) Uani 1 1 d . . . . .
C14 C 0.85600(8) 0.48325(14) 0.41275(8) 0.0258(4) Uani 1 1 d . . . . .
H14 H 0.827640 0.460193 0.378858 0.031 Uiso 1 1 calc R U . . .
C15 C 0.90345(8) 0.45483(14) 0.57301(8) 0.0235(4) Uani 1 1 d . . . . .
H15A H 0.942924 0.443123 0.597558 0.028 Uiso 1 1 calc R U . . .
H15B H 0.883430 0.395722 0.568095 0.028 Uiso 1 1 calc R U . . .
C16 C 0.88074(8) 0.52216(13) 0.60297(8) 0.0213(4) Uani 1 1 d . . . . .
C17 C 0.91243(8) 0.59541(14) 0.63534(8) 0.0256(4) Uani 1 1 d . . . . .
C18 C 0.89152(8) 0.65404(14) 0.66409(8) 0.0258(4) Uani 1 1 d . . . . .
H18 H 0.914288 0.701887 0.686909 0.031 Uiso 1 1 calc R U . . .
C19 C 0.83788(8) 0.64417(13) 0.66018(8) 0.0231(4) Uani 1 1 d . . . . .
C20 C 0.80612(8) 0.57191(13) 0.62764(8) 0.0232(4) Uani 1 1 d . . . . .
C21 C 0.82760(8) 0.51114(13) 0.60008(8) 0.0239(4) Uani 1 1 d . . . . .
H21 H 0.805499 0.461301 0.578958 0.029 Uiso 1 1 calc R U . . .
C22 C 0.81431(9) 0.71512(14) 0.68724(8) 0.0260(4) Uani 1 1 d . . . . .
H22A H 0.784206 0.687362 0.695334 0.031 Uiso 1 1 calc R U . . .
H22B H 0.843552 0.736671 0.723528 0.031 Uiso 1 1 calc R U . . .
C23 C 0.79209(9) 0.79536(13) 0.64679(9) 0.0251(4) Uani 1 1 d . . . . .
C24 C 0.82496(9) 0.87034(14) 0.64726(9) 0.0277(4) Uani 1 1 d . . . . .
C25 C 0.80484(9) 0.93883(14) 0.60629(9) 0.0279(4) Uani 1 1 d . . . . .
H25 H 0.827849 0.989704 0.607626 0.033 Uiso 1 1 calc R U . . .
C26 C 0.75180(9) 0.93441(13) 0.56347(9) 0.0256(4) Uani 1 1 d . . . . .
C27 C 0.71825(8) 0.86062(14) 0.56386(9) 0.0286(4) Uani 1 1 d . . . . .
C28 C 0.73840(9) 0.79248(14) 0.60490(10) 0.0290(4) Uani 1 1 d . . . . .
H28 H 0.714965 0.742684 0.604365 0.035 Uiso 1 1 calc R U . . .
C29 C 0.73143(9) 1.00805(14) 0.51779(9) 0.0281(4) Uani 1 1 d . . . . .
H29A H 0.691493 1.018748 0.507055 0.034 Uiso 1 1 calc R U . . .
H29B H 0.751199 1.066300 0.533421 0.034 Uiso 1 1 calc R U . . .
C30 C 0.74009(9) 0.98239(13) 0.46519(9) 0.0262(4) Uani 1 1 d . . . . .
C31 C 0.79135(9) 0.98992(14) 0.46264(9) 0.0271(4) Uani 1 1 d . . . . .
C32 C 0.79778(9) 0.96852(15) 0.41355(9) 0.0308(4) Uani 1 1 d . . . . .
H32 H 0.833067 0.976052 0.412773 0.037 Uiso 1 1 calc R U . . .
C33 C 0.75390(9) 0.93623(14) 0.36524(9) 0.0284(4) Uani 1 1 d . . . . .
C34 C 0.70309(9) 0.92532(19) 0.36880(10) 0.0404(6) Uani 1 1 d . . . . .
C35 C 0.69635(9) 0.94976(18) 0.41743(11) 0.0380(5) Uani 1 1 d . . . . .
H35 H 0.660883 0.943976 0.418000 0.046 Uiso 1 1 calc R U . . .
C36 C 0.9372(10) 0.9139(17) 0.3951(10) 0.052(3) Uani 0.58(5) 1 d . . P D 1
H36A H 0.944485 0.875954 0.429235 0.062 Uiso 0.58(5) 1 calc R U P D 1
H36B H 0.958956 0.888846 0.374955 0.062 Uiso 0.58(5) 1 calc R U P D 1
C37 C 0.9519(6) 1.0087(13) 0.4108(11) 0.064(4) Uani 0.58(5) 1 d . . P D 1
C38 C 0.9642(6) 1.0845(12) 0.4229(13) 0.103(6) Uani 0.58(5) 1 d . . P D 1
H38 H 0.974366 1.146812 0.432854 0.124 Uiso 0.58(5) 1 calc R U P D 1
C36A C 0.9367(14) 0.918(2) 0.3771(16) 0.058(5) Uani 0.42(5) 1 d . . P D 2
H36C H 0.947620 0.893836 0.347371 0.070 Uiso 0.42(5) 1 calc R U P D 2
H36D H 0.954592 0.879698 0.411614 0.070 Uiso 0.42(5) 1 calc R U P D 2
C37A C 0.9548(8) 1.0151(14) 0.3901(14) 0.060(5) Uani 0.42(5) 1 d . . P D 2
C38A C 0.9688(8) 1.0915(13) 0.3988(16) 0.087(8) Uani 0.42(5) 1 d . . P D 2
H38A H 0.980234 1.153912 0.405918 0.105 Uiso 0.42(5) 1 calc R U P D 2
C39 C 0.71739(9) 0.57513(16) 0.26396(10) 0.0325(5) Uani 1 1 d . . . . .
H39A H 0.704872 0.614644 0.229724 0.039 Uiso 1 1 calc R U . . .
H39B H 0.700974 0.598905 0.289510 0.039 Uiso 1 1 calc R U . . .
C40 C 0.69906(9) 0.47701(16) 0.24725(9) 0.0316(5) Uani 1 1 d . . . . .
H40A H 0.720667 0.436522 0.279643 0.038 Uiso 1 1 calc R U . . .
H40B H 0.659705 0.471770 0.240887 0.038 Uiso 1 1 calc R U . . .
C41 C 0.76430(13) 0.4371(2) 0.20388(15) 0.0594(9) Uani 1 1 d . . . . .
H41A H 0.766972 0.406850 0.171174 0.089 Uiso 1 1 calc R U . . .
H41B H 0.785583 0.402000 0.238436 0.089 Uiso 1 1 calc R U . . .
H41C H 0.779229 0.499630 0.207701 0.089 Uiso 1 1 calc R U . . .
C42 C 0.67223(17) 0.4990(2) 0.14442(11) 0.0652(10) Uani 1 1 d . . . . .
H42A H 0.670697 0.468395 0.110001 0.098 Uiso 1 1 calc R U . . .
H42B H 0.690033 0.559271 0.148127 0.098 Uiso 1 1 calc R U . . .
H42C H 0.634591 0.507298 0.141886 0.098 Uiso 1 1 calc R U . . .
C43 C 0.68147(11) 0.34583(16) 0.18443(11) 0.0417(6) Uani 1 1 d . . . . .
H43A H 0.642400 0.347767 0.178081 0.063 Uiso 1 1 calc R U . . .
H43B H 0.702003 0.306875 0.217390 0.063 Uiso 1 1 calc R U . . .
H43C H 0.684675 0.320428 0.150756 0.063 Uiso 1 1 calc R U . . .
C44 C 1.01569(8) 0.67110(14) 0.50508(9) 0.0272(4) Uani 1 1 d . . . . .
H44A H 1.037469 0.621392 0.530764 0.033 Uiso 1 1 calc R U . . .
H44B H 0.997340 0.707353 0.524890 0.033 Uiso 1 1 calc R U . . .
C45 C 1.05189(9) 0.73032(15) 0.48958(10) 0.0322(5) Uani 1 1 d . . . . .
C46 C 1.08190(12) 0.77650(18) 0.47728(12) 0.0445(6) Uani 1 1 d . . . . .
H46 H 1.106066 0.813686 0.467377 0.053 Uiso 1 1 calc R U . . .
C47 C 0.79221(18) 0.3378(3) 0.42227(19) 0.0435(13) Uani 0.585(7) 1 d . . P E 1
H47A H 0.821639 0.301004 0.417853 0.052 Uiso 0.585(7) 1 calc R U P E 1
H47B H 0.772227 0.372406 0.386627 0.052 Uiso 0.585(7) 1 calc R U P E 1
C48 C 0.75263(19) 0.2749(4) 0.4335(2) 0.0394(11) Uani 0.585(7) 1 d . U P E 1
H48A H 0.748546 0.218192 0.410907 0.047 Uiso 0.585(7) 1 calc R U P E 1
H48B H 0.769986 0.256898 0.474081 0.047 Uiso 0.585(7) 1 calc R U P E 1
C50 C 0.6669(4) 0.3516(7) 0.3639(4) 0.0533(17) Uani 0.585(7) 1 d . U P E 1
H50A H 0.633048 0.382097 0.361485 0.080 Uiso 0.585(7) 1 calc R U P E 1
H50B H 0.657400 0.303013 0.335140 0.080 Uiso 0.585(7) 1 calc R U P E 1
H50C H 0.691126 0.396726 0.357356 0.080 Uiso 0.585(7) 1 calc R U P E 1
C51 C 0.7045(3) 0.3897(5) 0.4656(3) 0.0413(14) Uani 0.585(7) 1 d . U P E 1
H51A H 0.668451 0.415633 0.459936 0.062 Uiso 0.585(7) 1 calc R U P E 1
H51B H 0.727764 0.438035 0.460430 0.062 Uiso 0.585(7) 1 calc R U P E 1
H51C H 0.722516 0.364709 0.504193 0.062 Uiso 0.585(7) 1 calc R U P E 1
C47A C 0.7596(3) 0.4414(5) 0.4429(4) 0.063(3) Uani 0.415(7) 1 d . . P E 2
H47C H 0.761065 0.503934 0.458666 0.075 Uiso 0.415(7) 1 calc R U P E 2
H47D H 0.748028 0.447635 0.401385 0.075 Uiso 0.415(7) 1 calc R U P E 2
C51A C 0.7391(5) 0.2298(7) 0.4364(4) 0.068(3) Uani 0.415(7) 1 d . U P E 2
H51D H 0.722426 0.177249 0.411486 0.101 Uiso 0.415(7) 1 calc R U P E 2
H51E H 0.749773 0.211486 0.476073 0.101 Uiso 0.415(7) 1 calc R U P E 2
H51F H 0.771914 0.250416 0.431270 0.101 Uiso 0.415(7) 1 calc R U P E 2
C50A C 0.6697(11) 0.3193(16) 0.3565(10) 0.120(8) Uani 0.415(7) 1 d . U P E 2
H50D H 0.639056 0.363459 0.345079 0.179 Uiso 0.415(7) 1 calc R U P E 2
H50E H 0.655657 0.259214 0.339503 0.179 Uiso 0.415(7) 1 calc R U P E 2
H50F H 0.697498 0.341035 0.343443 0.179 Uiso 0.415(7) 1 calc R U P E 2
C48A C 0.7178(5) 0.3869(11) 0.4532(6) 0.065(4) Uani 0.415(7) 1 d . U P E 2
H48C H 0.734492 0.367473 0.493531 0.078 Uiso 0.415(7) 1 calc R U P E 2
H48D H 0.686698 0.428577 0.448564 0.078 Uiso 0.415(7) 1 calc R U P E 2
C49 C 0.65849(16) 0.2479(3) 0.43211(17) 0.0830(13) Uani 1 1 d . . . . .
H49A H 0.677474 0.220529 0.469907 0.124 Uiso 0.585(7) 1 calc R U P E 1
H49B H 0.625914 0.281973 0.430340 0.124 Uiso 0.585(7) 1 calc R U P E 1
H49C H 0.646848 0.199073 0.403384 0.124 Uiso 0.585(7) 1 calc R U P E 1
H49D H 0.647889 0.197856 0.404200 0.124 Uiso 0.415(7) 1 calc R U P E 2
H49E H 0.677036 0.222207 0.470429 0.124 Uiso 0.415(7) 1 calc R U P E 2
H49F H 0.625311 0.281511 0.429003 0.124 Uiso 0.415(7) 1 calc R U P E 2
C52 C 0.99984(10) 0.6721(2) 0.67402(13) 0.0494(7) Uani 1 1 d . . . . .
H52A H 1.005978 0.656945 0.713544 0.059 Uiso 1 1 calc R U . . .
H52B H 0.982372 0.733583 0.664645 0.059 Uiso 1 1 calc R U . . .
C53 C 1.05254(11) 0.6727(2) 0.66866(14) 0.0531(7) Uani 1 1 d . . . . .
C54 C 1.09538(12) 0.6780(3) 0.66579(17) 0.0735(11) Uani 1 1 d . . . . .
H54 H 1.130157 0.682260 0.663463 0.088 Uiso 1 1 calc R U . . .
C55 C 0.71467(8) 0.51323(15) 0.57858(9) 0.0289(4) Uani 1 1 d . . . . .
H55A H 0.723116 0.446653 0.584074 0.035 Uiso 1 1 calc R U . . .
H55B H 0.717350 0.532677 0.543052 0.035 Uiso 1 1 calc R U . . .
C56 C 0.65689(8) 0.53094(14) 0.57427(9) 0.0274(4) Uani 1 1 d . . . . .
H56A H 0.630631 0.523718 0.534049 0.033 Uiso 1 1 calc R U . . .
H56B H 0.654796 0.595765 0.585021 0.033 Uiso 1 1 calc R U . . .
C57 C 0.67368(9) 0.48234(17) 0.67194(9) 0.0335(5) Uani 1 1 d . . . . .
H57A H 0.711441 0.462316 0.679825 0.050 Uiso 1 1 calc R U . . .
H57B H 0.659036 0.445360 0.694396 0.050 Uiso 1 1 calc R U . . .
H57C H 0.674066 0.547386 0.682117 0.050 Uiso 1 1 calc R U . . .
C58 C 0.63683(10) 0.37069(14) 0.59421(11) 0.0339(5) Uani 1 1 d . . . . .
H58A H 0.614535 0.363510 0.553362 0.051 Uiso 1 1 calc R U . . .
H58B H 0.620625 0.333967 0.615358 0.051 Uiso 1 1 calc R U . . .
H58C H 0.674688 0.349618 0.603463 0.051 Uiso 1 1 calc R U . . .
C59 C 0.57967(8) 0.49835(15) 0.59857(10) 0.0303(4) Uani 1 1 d . . . . .
H59A H 0.556140 0.490881 0.558025 0.045 Uiso 1 1 calc R U . . .
H59B H 0.579359 0.562950 0.609338 0.045 Uiso 1 1 calc R U . . .
H59C H 0.565568 0.459690 0.620777 0.045 Uiso 1 1 calc R U . . .
C60 C 0.91265(12) 0.9436(2) 0.68762(14) 0.0574(8) Uani 1 1 d . . . . .
H60A H 0.896942 1.003412 0.691996 0.069 Uiso 1 1 calc R U . . .
H60B H 0.915127 0.943309 0.650395 0.069 Uiso 1 1 calc R U . . .
C61 C 0.96738(12) 0.9318(2) 0.73295(13) 0.0530(7) Uani 1 1 d . . . . .
C62 C 1.01254(14) 0.9279(3) 0.76868(14) 0.0658(9) Uani 1 1 d . . . . .
H62 H 1.049065 0.924743 0.797582 0.079 Uiso 1 1 calc R U . . .
C63 C 0.63416(9) 0.77827(16) 0.51181(11) 0.0344(5) Uani 1 1 d . . . . .
H63A H 0.628958 0.758398 0.545968 0.041 Uiso 1 1 calc R U . . .
H63B H 0.654248 0.729247 0.501439 0.041 Uiso 1 1 calc R U . . .
C64 C 0.57883(10) 0.79641(18) 0.46325(10) 0.0371(5) Uani 1 1 d . . . . .
H64A H 0.582781 0.849474 0.441161 0.045 Uiso 1 1 calc R U . . .
H64B H 0.568716 0.742179 0.437799 0.045 Uiso 1 1 calc R U . . .
C65 C 0.54736(10) 0.89219(18) 0.52325(11) 0.0398(5) Uani 1 1 d . . . . .
H65A H 0.558647 0.946320 0.507988 0.060 Uiso 1 1 calc R U . . .
H65B H 0.578064 0.872331 0.558333 0.060 Uiso 1 1 calc R U . . .
H65C H 0.515378 0.907873 0.531370 0.060 Uiso 1 1 calc R U . . .
C66 C 0.48298(10) 0.8447(2) 0.42794(12) 0.0531(7) Uani 1 1 d . . . . .
H66A H 0.491912 0.900995 0.412580 0.080 Uiso 1 1 calc R U . . .
H66B H 0.451266 0.856070 0.437327 0.080 Uiso 1 1 calc R U . . .
H66C H 0.473781 0.795504 0.399548 0.080 Uiso 1 1 calc R U . . .
C67 C 0.51687(12) 0.7322(2) 0.50478(13) 0.0544(8) Uani 1 1 d . . . . .
H67A H 0.508152 0.681684 0.477320 0.082 Uiso 1 1 calc R U . . .
H67B H 0.484488 0.745592 0.512692 0.082 Uiso 1 1 calc R U . . .
H67C H 0.548005 0.714400 0.540077 0.082 Uiso 1 1 calc R U . . .
C68 C 0.88874(10) 0.98952(19) 0.52276(12) 0.0433(6) Uani 1 1 d . . . . .
H68A H 0.915446 1.018270 0.558180 0.052 Uiso 1 1 calc R U . . .
H68B H 0.899198 1.007681 0.491542 0.052 Uiso 1 1 calc R U . . .
C69 C 0.89239(12) 0.8890(2) 0.52907(15) 0.0593(8) Uani 1 1 d . . . . .
C70 C 0.89537(17) 0.8081(3) 0.5347(2) 0.0945(15) Uani 1 1 d . . . . .
H70 H 0.897762 0.743125 0.539233 0.113 Uiso 1 1 calc R U . . .
O10 O 0.6597(3) 0.8770(5) 0.3251(3) 0.0363(13) Uani 0.587(7) 1 d . . P F 1
C71 C 0.61435(16) 0.8432(3) 0.33611(17) 0.0370(11) Uani 0.587(7) 1 d . . P F 1
H71A H 0.595530 0.895219 0.345577 0.044 Uiso 0.587(7) 1 calc R U P F 1
H71B H 0.628291 0.800786 0.368998 0.044 Uiso 0.587(7) 1 calc R U P F 1
C72 C 0.5728(3) 0.7921(6) 0.2834(4) 0.0305(13) Uani 0.587(7) 1 d . U P F 1
H72A H 0.593075 0.760429 0.263734 0.037 Uiso 0.587(7) 1 calc R U P F 1
H72B H 0.552907 0.744877 0.295408 0.037 Uiso 0.587(7) 1 calc R U P F 1
C73 C 0.5595(4) 0.9294(6) 0.2198(3) 0.0410(16) Uani 0.587(7) 1 d . U P F 1
H73A H 0.530761 0.958258 0.186434 0.061 Uiso 0.587(7) 1 calc R U P F 1
H73B H 0.586846 0.899720 0.208835 0.061 Uiso 0.587(7) 1 calc R U P F 1
H73C H 0.577818 0.976445 0.248674 0.061 Uiso 0.587(7) 1 calc R U P F 1
C75 C 0.4999(8) 0.7918(12) 0.1951(8) 0.047(3) Uani 0.587(7) 1 d . U P F 1
H75A H 0.473739 0.827707 0.163280 0.070 Uiso 0.587(7) 1 calc R U P F 1
H75B H 0.479437 0.747511 0.207820 0.070 Uiso 0.587(7) 1 calc R U P F 1
H75C H 0.525288 0.758664 0.182884 0.070 Uiso 0.587(7) 1 calc R U P F 1
O10A O 0.6607(4) 0.9080(7) 0.3157(5) 0.041(2) Uani 0.413(7) 1 d . . P F 2
C71A C 0.6148(2) 0.9715(4) 0.2929(3) 0.0397(17) Uani 0.413(7) 1 d . . P F 2
H71C H 0.627136 1.030644 0.283020 0.048 Uiso 0.413(7) 1 calc R U P F 2
H71D H 0.599337 0.983448 0.321212 0.048 Uiso 0.413(7) 1 calc R U P F 2
C72A C 0.5712(5) 0.9270(10) 0.2399(4) 0.040(2) Uani 0.413(7) 1 d . U P F 2
H72C H 0.548198 0.977333 0.215952 0.048 Uiso 0.413(7) 1 calc R U P F 2
H72D H 0.591007 0.898886 0.218691 0.048 Uiso 0.413(7) 1 calc R U P F 2
C73A C 0.5702(9) 0.7900(15) 0.2945(9) 0.089(7) Uani 0.413(7) 1 d . U P F 2
H73D H 0.546223 0.747637 0.303664 0.134 Uiso 0.413(7) 1 calc R U P F 2
H73E H 0.592040 0.826635 0.328143 0.134 Uiso 0.413(7) 1 calc R U P F 2
H73F H 0.595045 0.754699 0.282571 0.134 Uiso 0.413(7) 1 calc R U P F 2
C75A C 0.4992(9) 0.8116(18) 0.1903(12) 0.053(5) Uani 0.413(7) 1 d . U P F 2
H75D H 0.474421 0.856906 0.163965 0.079 Uiso 0.413(7) 1 calc R U P F 2
H75E H 0.477213 0.762531 0.196977 0.079 Uiso 0.413(7) 1 calc R U P F 2
H75F H 0.523397 0.785247 0.173918 0.079 Uiso 0.413(7) 1 calc R U P F 2
C74 C 0.49421(12) 0.9010(2) 0.26509(16) 0.0580(8) Uani 1 1 d . . . . .
H74A H 0.469456 0.942702 0.235893 0.087 Uiso 0.587(7) 1 calc R U P F 1
H74B H 0.472276 0.853476 0.273313 0.087 Uiso 0.587(7) 1 calc R U P F 1
H74C H 0.515340 0.935841 0.299770 0.087 Uiso 0.587(7) 1 calc R U P F 1
H74D H 0.515379 0.931956 0.301288 0.087 Uiso 0.413(7) 1 calc R U P F 2
H74E H 0.471342 0.946136 0.237117 0.087 Uiso 0.413(7) 1 calc R U P F 2
H74F H 0.470351 0.853926 0.270571 0.087 Uiso 0.413(7) 1 calc R U P F 2
O11 O 0.88293(9) 0.14774(14) 0.62215(9) 0.0512(5) Uani 1 1 d D . . . .
H11A H 0.8488(10) 0.169(3) 0.6139(19) 0.097(15) Uiso 1 1 d D . . . .
C81 C 0.91628(13) 0.2115(2) 0.66277(13) 0.0578(7) Uani 1 1 d . . . . .
H81A H 0.911616 0.203347 0.698608 0.069 Uiso 1 1 calc R U . . .
H81B H 0.904711 0.274885 0.648861 0.069 Uiso 1 1 calc R U . . .
C82 C 0.9740(2) 0.1983(4) 0.6732(2) 0.1018(15) Uani 1 1 d . . . . .
H82A H 0.997047 0.241123 0.702774 0.153 Uiso 1 1 calc R U . . .
H82B H 0.978822 0.209801 0.638174 0.153 Uiso 1 1 calc R U . . .
H82C H 0.984963 0.134905 0.685834 0.153 Uiso 1 1 calc R U . . .
O12 O 0.37572(9) 0.84136(17) 0.46344(9) 0.0558(5) Uani 1 1 d D . . . .
H12A H 0.3945(15) 0.867(3) 0.4980(11) 0.084 Uiso 1 1 d D U . . .
H12B H 0.3418(10) 0.823(3) 0.4584(18) 0.084 Uiso 1 1 d D U . . .
O13 O 0.42873(10) 0.07525(17) 0.31169(12) 0.0682(7) Uani 1 1 d . . . . .
H13A H 0.4586(18) 0.079(3) 0.3347(18) 0.075(13) Uiso 1 1 d . . . . .
H13B H 0.4156(17) 0.122(3) 0.3207(18) 0.081(13) Uiso 1 1 d . . . . .
O14 O 0.79607(11) 0.3416(2) 0.71939(11) 0.0740(7) Uani 1 1 d . . . . .
H14A H 0.7904(17) 0.316(3) 0.6871(19) 0.083(13) Uiso 1 1 d . . . . .
C83 C 0.84756(16) 0.3918(3) 0.73732(18) 0.0862(13) Uani 1 1 d . . . . .
H83A H 0.850101 0.421012 0.704275 0.129 Uiso 1 1 calc R U . . .
H83B H 0.878651 0.349222 0.754982 0.129 Uiso 1 1 calc R U . . .
H83C H 0.848854 0.439121 0.764865 0.129 Uiso 1 1 calc R U . . .
O15 O 0.38645(11) 0.4489(2) 0.69276(14) 0.0817(8) Uani 1 1 d D . . . .
H15C H 0.374(2) 0.449(4) 0.6551(8) 0.123 Uiso 1 1 d D U . . .
H15D H 0.4113(16) 0.409(3) 0.7018(19) 0.123 Uiso 1 1 d D U . . .
O16 O 0.7793(2) 0.2523(4) 0.8059(2) 0.0597(12) Uani 0.7 1 d D . P G 1
H16A H 0.790(2) 0.282(4) 0.783(2) 0.090 Uiso 0.7 1 d D U P H 1
H16B H 0.764(3) 0.294(3) 0.818(3) 0.090 Uiso 0.7 1 d D U P I 1
O16A O 0.7795(3) 0.1998(7) 0.8203(4) 0.0566(18) Uani 0.3 1 d . . P J 2
C91 C 0.7820(6) 0.2796(11) 0.8252(7) 0.046(3) Uani 0.3 1 d . . P J 2
C92 C 0.8313(4) 0.3192(7) 0.8664(4) 0.050(2) Uani 0.3 1 d . . P J 2
H92A H 0.822117 0.374922 0.882047 0.074 Uiso 0.3 1 calc R U P J 2
H92B H 0.856321 0.335027 0.848389 0.074 Uiso 0.3 1 calc R U P J 2
H92C H 0.849536 0.274857 0.897041 0.074 Uiso 0.3 1 calc R U P J 2
C93 C 0.7348(4) 0.3418(7) 0.7979(5) 0.055(2) Uani 0.3 1 d . . P J 2
H93A H 0.733639 0.386476 0.825860 0.083 Uiso 0.3 1 calc R U P J 2
H93B H 0.700448 0.306127 0.783019 0.083 Uiso 0.3 1 calc R U P J 2
H93C H 0.738963 0.374527 0.766703 0.083 Uiso 0.3 1 calc R U P J 2
O17 O 0.6934(2) 0.3639(3) 0.8193(2) 0.0687(13) Uani 0.5 1 d D . P K 3
H17A H 0.668(2) 0.403(5) 0.819(4) 0.103 Uiso 0.5 1 d D U P L 3
H17B H 0.670(3) 0.319(4) 0.798(4) 0.103 Uiso 0.5 1 d D U P M 3
O18 O 0.55283(14) 0.6213(2) 0.36568(14) 0.0743(8) Uani 0.8699(12) 1 d D . P A 1
H18A H 0.5223(14) 0.639(4) 0.3368(16) 0.112 Uiso 0.8699(12) 1 d D U P A 1
H18B H 0.536(2) 0.601(4) 0.3874(18) 0.112 Uiso 0.8699(12) 1 d D U P A 1
O18A O 0.3774(9) 0.6084(15) 0.1724(8) 0.074(5) Uani 0.1301(12) 1 d D . P A 2
H18C H 0.405552 0.581191 0.180917 0.111 Uiso 0.1301(12) 1 d DR U P A 2
H18D H 0.396852 0.615491 0.205417 0.111 Uiso 0.1301(12) 1 d DR U P A 2
O19 O 0.7031(4) 0.6288(7) 0.4682(5) 0.072(3) Uani 0.3 1 d D U P N 1
H19 H 0.684717 0.597197 0.439344 0.109 Uiso 0.3 1 calc R U P N 1
C94 C 0.7431(5) 0.6686(9) 0.4611(5) 0.058(3) Uani 0.3 1 d D U P N 1
H94A H 0.725647 0.717772 0.432907 0.069 Uiso 0.3 1 calc R U P N 1
H94B H 0.756990 0.622524 0.441892 0.069 Uiso 0.3 1 calc R U P N 1
C95 C 0.7919(6) 0.7098(11) 0.5040(7) 0.091(4) Uani 0.3 1 d D U P N 1
H95A H 0.824935 0.679034 0.504329 0.137 Uiso 0.3 1 calc R U P N 1
H95B H 0.790791 0.703158 0.541264 0.137 Uiso 0.3 1 calc R U P N 1
H95C H 0.793117 0.775285 0.495465 0.137 Uiso 0.3 1 calc R U P N 1
O19A O 0.6864(4) 0.6282(7) 0.4379(4) 0.058(2) Uani 0.3 1 d D U P O 2
H19A H 0.655722 0.605581 0.416544 0.086 Uiso 0.3 1 calc R U P O 2
C94A C 0.7008(7) 0.6961(13) 0.4091(7) 0.102(5) Uani 0.3 1 d D U P O 2
H94C H 0.701187 0.757751 0.425540 0.122 Uiso 0.3 1 calc R U P O 2
H94D H 0.675854 0.696744 0.368139 0.122 Uiso 0.3 1 calc R U P O 2
C95A C 0.7576(10) 0.6646(18) 0.4191(11) 0.125(7) Uani 0.3 1 d D U P O 2
H95D H 0.781305 0.718193 0.422777 0.187 Uiso 0.3 1 calc R U P O 2
H95E H 0.755938 0.626737 0.387004 0.187 Uiso 0.3 1 calc R U P O 2
H95F H 0.773008 0.628116 0.454077 0.187 Uiso 0.3 1 calc R U P O 2
O19B O 0.7716(5) 0.7010(8) 0.4621(5) 0.118(4) Uani 0.4 1 d D U P P 3
H19B H 0.799380 0.696975 0.454357 0.177 Uiso 0.4 1 calc R U P P 3
C94B C 0.7265(6) 0.6635(9) 0.4187(7) 0.114(6) Uani 0.4 1 d D U P P 3
H94E H 0.719145 0.703712 0.385408 0.137 Uiso 0.4 1 calc R U P P 3
H94F H 0.695032 0.672718 0.429477 0.137 Uiso 0.4 1 calc R U P P 3
C95B C 0.7211(6) 0.5711(8) 0.3976(5) 0.116(5) Uani 0.4 1 d D U P P 3
H95G H 0.691215 0.568391 0.359406 0.174 Uiso 0.4 1 calc R U P P 3
H95H H 0.712494 0.529912 0.422927 0.174 Uiso 0.4 1 calc R U P P 3
H95I H 0.755923 0.551941 0.396130 0.174 Uiso 0.4 1 calc R U P P 3


_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 C3 1.384(3) . ?
O1 C36A 1.41(3) . ?
O1 C36 1.45(2) . ?
O2 C6 1.385(2) . ?
O2 C39 1.426(3) . ?
O3 C10 1.378(2) . ?
O3 C44 1.430(2) . ?
O4 C13 1.389(2) . ?
O4 C47 1.424(4) . ?
O4 C47A 1.493(7) . ?
O5 C17 1.385(2) . ?
O5 C52 1.420(3) . ?
O6 C20 1.383(2) . ?
O6 C55 1.426(2) . ?
O7 C24 1.385(3) . ?
O7 C60 1.415(3) . ?
O8 C27 1.383(3) . ?
O8 C63 1.428(3) . ?
O9 C31 1.386(3) . ?
O9 C68 1.432(3) . ?
N1 C42 1.497(3) . ?
N1 C41 1.498(4) . ?
N1 C43 1.498(3) . ?
N1 C40 1.506(3) . ?
N2 C48A 1.363(15) . ?
N2 C49 1.458(3) . ?
N2 C50 1.484(10) . ?
N2 C48 1.493(5) . ?
N2 C50A 1.53(2) . ?
N2 C51A 1.569(9) . ?
N2 C51 1.574(8) . ?
N3 C57 1.494(3) . ?
N3 C58 1.499(3) . ?
N3 C59 1.502(2) . ?
N3 C56 1.511(3) . ?
N4 C65 1.492(3) . ?
N4 C67 1.498(3) . ?
N4 C66 1.505(3) . ?
N4 C64 1.509(3) . ?
N5 C72 1.463(10) . ?
N5 C75A 1.47(3) . ?
N5 C72A 1.475(14) . ?
N5 C74 1.487(3) . ?
N5 C75 1.535(18) . ?
N5 C73 1.541(9) . ?
N5 C73A 1.59(2) . ?
C1 C33 1.514(3) . ?
C1 C2 1.515(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.389(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 C8 1.518(3) . ?
C6 C7 1.389(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.517(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.390(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.391(3) . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(3) . ?
C12 C15 1.517(3) . ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.517(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.389(3) . ?
C16 C17 1.400(3) . ?
C17 C18 1.386(3) . ?
C18 C19 1.391(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 C22 1.517(3) . ?
C20 C21 1.394(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.514(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.390(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.389(3) . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(3) . ?
C26 C29 1.518(3) . ?
C27 C28 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.514(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.384(3) . ?
C30 C31 1.391(3) . ?
C31 C32 1.382(3) . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(3) . ?
C34 C35 1.385(3) . ?
C34 O10A 1.393(12) . ?
C34 O10 1.422(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.44(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.15(2) . ?
C38 H38 0.9500 . ?
C36A C37A 1.48(4) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A C38A 1.16(3) . ?
C38A H38A 0.9500 . ?
C39 C40 1.511(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.462(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.180(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.507(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C47A C48A 1.473(12) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 H49D 0.9800 . ?
C49 H49E 0.9800 . ?
C49 H49F 0.9800 . ?
C52 C53 1.459(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.170(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.511(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.452(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.174(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.510(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.469(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.183(5) . ?
C70 H70 0.9500 . ?
O10 C71 1.430(8) . ?
C71 C72 1.545(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O10A C71A 1.445(12) . ?
C71A C72A 1.524(13) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 H74D 0.9800 . ?
C74 H74E 0.9800 . ?
C74 H74F 0.9800 . ?
O11 C81 1.406(4) . ?
O11 H11A 0.893(19) . ?
C81 C82 1.452(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O12 H12A 0.906(19) . ?
O12 H12B 0.897(19) . ?
O13 H13A 0.77(4) . ?
O13 H13B 0.83(5) . ?
O14 C83 1.445(5) . ?
O14 H14A 0.87(4) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
O15 H15C 0.887(19) . ?
O15 H15D 0.834(19) . ?
O16 H16A 0.86(2) . ?
O16 H16B 0.86(2) . ?
O16A C91 1.165(19) . ?
C91 C92 1.424(18) . ?
C91 C93 1.467(19) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
O17 H17A 0.88(2) . ?
O17 H17B 0.91(2) . ?
O18 H18A 0.885(19) . ?
O18 H18B 0.894(19) . ?
O18A H18C 0.7910 . ?
O18A H18D 0.8008 . ?
O19 C94 1.284(11) . ?
O19 H19 0.8400 . ?
C94 C95 1.442(12) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
O19A C94A 1.380(12) . ?
O19A H19A 0.8400 . ?
C94A C95A 1.492(13) . ?
C94A H94C 0.9900 . ?
C94A H94D 0.9900 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
O19B C94B 1.372(11) . ?
O19B H19B 0.8400 . ?
C94B C95B 1.434(12) . ?
C94B H94E 0.9900 . ?
C94B H94F 0.9900 . ?
C95B H95G 0.9800 . ?
C95B H95H 0.9800 . ?
C95B H95I 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
C3 O1 C36A 116.8(14) . . ?
C3 O1 C36 115.6(10) . . ?
C6 O2 C39 116.43(16) . . ?
C10 O3 C44 116.41(15) . . ?
C13 O4 C47 114.5(2) . . ?
C13 O4 C47A 113.3(3) . . ?
C17 O5 C52 116.71(17) . . ?
C20 O6 C55 116.17(15) . . ?
C24 O7 C60 115.89(18) . . ?
C27 O8 C63 117.00(17) . . ?
C31 O9 C68 117.14(18) . . ?
C42 N1 C41 110.3(2) . . ?
C42 N1 C43 108.0(2) . . ?
C41 N1 C43 108.7(2) . . ?
C42 N1 C40 110.7(2) . . ?
C41 N1 C40 111.59(19) . . ?
C43 N1 C40 107.36(18) . . ?
C48A N2 C49 123.0(5) . . ?
C49 N2 C50 109.1(4) . . ?
C49 N2 C48 116.6(3) . . ?
C50 N2 C48 114.6(5) . . ?
C48A N2 C50A 118.9(10) . . ?
C49 N2 C50A 102.8(10) . . ?
C48A N2 C51A 111.9(7) . . ?
C49 N2 C51A 88.2(5) . . ?
C50A N2 C51A 107.1(10) . . ?
C49 N2 C51 102.7(4) . . ?
C50 N2 C51 107.0(5) . . ?
C48 N2 C51 105.6(3) . . ?
C57 N3 C58 109.90(17) . . ?
C57 N3 C59 109.31(16) . . ?
C58 N3 C59 107.95(16) . . ?
C57 N3 C56 111.03(16) . . ?
C58 N3 C56 111.57(16) . . ?
C59 N3 C56 106.97(16) . . ?
C65 N4 C67 109.6(2) . . ?
C65 N4 C66 109.5(2) . . ?
C67 N4 C66 108.63(19) . . ?
C65 N4 C64 110.70(18) . . ?
C67 N4 C64 111.3(2) . . ?
C66 N4 C64 107.02(19) . . ?
C75A N5 C72A 114.0(12) . . ?
C72 N5 C74 116.0(4) . . ?
C75A N5 C74 107.1(11) . . ?
C72A N5 C74 109.0(6) . . ?
C72 N5 C75 100.4(8) . . ?
C74 N5 C75 108.6(7) . . ?
C72 N5 C73 113.7(5) . . ?
C74 N5 C73 110.6(4) . . ?
C75 N5 C73 106.5(8) . . ?
C75A N5 C73A 115.7(13) . . ?
C72A N5 C73A 105.6(9) . . ?
C74 N5 C73A 104.9(8) . . ?
C33 C1 C2 112.67(17) . . ?
C33 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C33 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C7 C2 C3 118.02(19) . . ?
C7 C2 C1 119.52(19) . . ?
C3 C2 C1 122.45(19) . . ?
O1 C3 C4 123.12(19) . . ?
O1 C3 C2 115.93(19) . . ?
C4 C3 C2 120.95(19) . . ?
C5 C4 C3 121.03(19) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.07(19) . . ?
C4 C5 C8 120.16(18) . . ?
C6 C5 C8 121.61(18) . . ?
O2 C6 C7 123.13(18) . . ?
O2 C6 C5 115.92(18) . . ?
C7 C6 C5 120.94(19) . . ?
C2 C7 C6 120.88(19) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C5 108.96(16) . . ?
C9 C8 H8A 109.9 . . ?
C5 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C5 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C14 C9 C10 117.67(18) . . ?
C14 C9 C8 120.66(18) . . ?
C10 C9 C8 121.55(18) . . ?
O3 C10 C11 123.52(18) . . ?
O3 C10 C9 115.79(17) . . ?
C11 C10 C9 120.68(18) . . ?
C10 C11 C12 121.42(18) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 117.72(18) . . ?
C13 C12 C15 122.30(18) . . ?
C11 C12 C15 119.91(17) . . ?
C14 C13 O4 121.72(18) . . ?
C14 C13 C12 120.65(18) . . ?
O4 C13 C12 117.63(18) . . ?
C13 C14 C9 121.81(18) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
C12 C15 C16 114.19(16) . . ?
C12 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C12 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C21 C16 C17 117.78(18) . . ?
C21 C16 C15 120.30(17) . . ?
C17 C16 C15 121.90(17) . . ?
O5 C17 C18 123.12(18) . . ?
O5 C17 C16 116.01(18) . . ?
C18 C17 C16 120.87(18) . . ?
C17 C18 C19 121.29(19) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 117.93(18) . . ?
C18 C19 C22 119.92(18) . . ?
C20 C19 C22 121.99(18) . . ?
O6 C20 C19 116.16(17) . . ?
O6 C20 C21 122.92(18) . . ?
C19 C20 C21 120.91(18) . . ?
C16 C21 C20 121.16(18) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C19 108.84(16) . . ?
C23 C22 H22A 109.9 . . ?
C19 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
C19 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C28 C23 C24 117.86(19) . . ?
C28 C23 C22 119.83(18) . . ?
C24 C23 C22 122.15(19) . . ?
O7 C24 C25 123.16(19) . . ?
O7 C24 C23 116.11(19) . . ?
C25 C24 C23 120.7(2) . . ?
C26 C25 C24 121.33(19) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 118.01(19) . . ?
C25 C26 C29 120.47(19) . . ?
C27 C26 C29 121.53(19) . . ?
O8 C27 C28 123.54(19) . . ?
O8 C27 C26 115.93(19) . . ?
C28 C27 C26 120.5(2) . . ?
C27 C28 C23 121.53(19) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
C30 C29 C26 112.76(16) . . ?
C30 C29 H29A 109.0 . . ?
C26 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C26 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C35 C30 C31 117.5(2) . . ?
C35 C30 C29 120.24(19) . . ?
C31 C30 C29 122.28(19) . . ?
C32 C31 O9 122.48(19) . . ?
C32 C31 C30 121.11(19) . . ?
O9 C31 C30 116.36(19) . . ?
C31 C32 C33 121.7(2) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 116.9(2) . . ?
C32 C33 C1 120.3(2) . . ?
C34 C33 C1 122.7(2) . . ?
C35 C34 O10A 126.0(5) . . ?
C35 C34 C33 121.2(2) . . ?
O10A C34 C33 111.4(5) . . ?
C35 C34 O10 118.8(4) . . ?
C33 C34 O10 119.5(4) . . ?
C30 C35 C34 121.5(2) . . ?
C30 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C37 C36 O1 105.9(16) . . ?
C37 C36 H36A 110.6 . . ?
O1 C36 H36A 110.6 . . ?
C37 C36 H36B 110.6 . . ?
O1 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
C38 C37 C36 178.9(14) . . ?
C37 C38 H38 180.0 . . ?
O1 C36A C37A 109(2) . . ?
O1 C36A H36C 109.9 . . ?
C37A C36A H36C 109.9 . . ?
O1 C36A H36D 109.9 . . ?
C37A C36A H36D 109.9 . . ?
H36C C36A H36D 108.3 . . ?
C38A C37A C36A 178(2) . . ?
C37A C38A H38A 180.0 . . ?
O2 C39 C40 108.51(18) . . ?
O2 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O2 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
N1 C40 C39 116.18(18) . . ?
N1 C40 H40A 108.2 . . ?
C39 C40 H40A 108.2 . . ?
N1 C40 H40B 108.2 . . ?
C39 C40 H40B 108.2 . . ?
H40A C40 H40B 107.4 . . ?
N1 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C43 H43A 109.5 . . ?
N1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O3 C44 C45 107.53(17) . . ?
O3 C44 H44A 110.2 . . ?
C45 C44 H44A 110.2 . . ?
O3 C44 H44B 110.2 . . ?
C45 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C46 C45 C44 178.5(3) . . ?
C45 C46 H46 180.0 . . ?
O4 C47 C48 109.4(3) . . ?
O4 C47 H47A 109.8 . . ?
C48 C47 H47A 109.8 . . ?
O4 C47 H47B 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
N2 C48 C47 117.8(4) . . ?
N2 C48 H48A 107.8 . . ?
C47 C48 H48A 107.8 . . ?
N2 C48 H48B 107.8 . . ?
C47 C48 H48B 107.8 . . ?
H48A C48 H48B 107.2 . . ?
N2 C50 H50A 109.5 . . ?
N2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N2 C51 H51A 109.5 . . ?
N2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48A C47A O4 113.5(8) . . ?
C48A C47A H47C 108.9 . . ?
O4 C47A H47C 108.9 . . ?
C48A C47A H47D 108.9 . . ?
O4 C47A H47D 108.9 . . ?
H47C C47A H47D 107.7 . . ?
N2 C51A H51D 109.5 . . ?
N2 C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
N2 C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
N2 C50A H50D 109.5 . . ?
N2 C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
N2 C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
N2 C48A C47A 119.4(11) . . ?
N2 C48A H48C 107.5 . . ?
C47A C48A H48C 107.5 . . ?
N2 C48A H48D 107.5 . . ?
C47A C48A H48D 107.5 . . ?
H48C C48A H48D 107.0 . . ?
N2 C49 H49A 109.5 . . ?
N2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N2 C49 H49D 109.5 . . ?
N2 C49 H49E 109.5 . . ?
H49D C49 H49E 109.5 . . ?
N2 C49 H49F 109.5 . . ?
H49D C49 H49F 109.5 . . ?
H49E C49 H49F 109.5 . . ?
O5 C52 C53 108.7(2) . . ?
O5 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
O5 C52 H52B 109.9 . . ?
C53 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C54 C53 C52 176.2(3) . . ?
C53 C54 H54 180.0 . . ?
O6 C55 C56 109.11(16) . . ?
O6 C55 H55A 109.9 . . ?
C56 C55 H55A 109.9 . . ?
O6 C55 H55B 109.9 . . ?
C56 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C55 C56 N3 116.07(17) . . ?
C55 C56 H56A 108.3 . . ?
N3 C56 H56A 108.3 . . ?
C55 C56 H56B 108.3 . . ?
N3 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
N3 C57 H57A 109.5 . . ?
N3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N3 C58 H58A 109.5 . . ?
N3 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N3 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N3 C59 H59A 109.5 . . ?
N3 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N3 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O7 C60 C61 109.2(2) . . ?
O7 C60 H60A 109.8 . . ?
C61 C60 H60A 109.8 . . ?
O7 C60 H60B 109.8 . . ?
C61 C60 H60B 109.8 . . ?
H60A C60 H60B 108.3 . . ?
C62 C61 C60 175.5(4) . . ?
C61 C62 H62 180.0 . . ?
O8 C63 C64 106.91(19) . . ?
O8 C63 H63A 110.3 . . ?
C64 C63 H63A 110.3 . . ?
O8 C63 H63B 110.3 . . ?
C64 C63 H63B 110.3 . . ?
H63A C63 H63B 108.6 . . ?
N4 C64 C63 114.9(2) . . ?
N4 C64 H64A 108.5 . . ?
C63 C64 H64A 108.5 . . ?
N4 C64 H64B 108.5 . . ?
C63 C64 H64B 108.5 . . ?
H64A C64 H64B 107.5 . . ?
N4 C65 H65A 109.5 . . ?
N4 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N4 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N4 C66 H66A 109.5 . . ?
N4 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N4 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N4 C67 H67A 109.5 . . ?
N4 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N4 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O9 C68 C69 112.4(2) . . ?
O9 C68 H68A 109.1 . . ?
C69 C68 H68A 109.1 . . ?
O9 C68 H68B 109.1 . . ?
C69 C68 H68B 109.1 . . ?
H68A C68 H68B 107.9 . . ?
C70 C69 C68 179.3(5) . . ?
C69 C70 H70 180.0 . . ?
C34 O10 C71 119.0(6) . . ?
O10 C71 C72 110.1(5) . . ?
O10 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
O10 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.2 . . ?
N5 C72 C71 110.5(5) . . ?
N5 C72 H72A 109.6 . . ?
C71 C72 H72A 109.6 . . ?
N5 C72 H72B 109.6 . . ?
C71 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
N5 C73 H73A 109.5 . . ?
N5 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N5 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N5 C75 H75A 109.5 . . ?
N5 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N5 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C34 O10A C71A 119.3(8) . . ?
O10A C71A C72A 107.2(8) . . ?
O10A C71A H71C 110.3 . . ?
C72A C71A H71C 110.3 . . ?
O10A C71A H71D 110.3 . . ?
C72A C71A H71D 110.3 . . ?
H71C C71A H71D 108.5 . . ?
N5 C72A C71A 121.1(7) . . ?
N5 C72A H72C 107.1 . . ?
C71A C72A H72C 107.1 . . ?
N5 C72A H72D 107.1 . . ?
C71A C72A H72D 107.1 . . ?
H72C C72A H72D 106.8 . . ?
N5 C73A H73D 109.5 . . ?
N5 C73A H73E 109.5 . . ?
H73D C73A H73E 109.5 . . ?
N5 C73A H73F 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
N5 C75A H75D 109.5 . . ?
N5 C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
N5 C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
N5 C74 H74A 109.5 . . ?
N5 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N5 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N5 C74 H74D 109.5 . . ?
N5 C74 H74E 109.5 . . ?
H74D C74 H74E 109.5 . . ?
N5 C74 H74F 109.5 . . ?
H74D C74 H74F 109.5 . . ?
H74E C74 H74F 109.5 . . ?
C81 O11 H11A 103(3) . . ?
O11 C81 C82 110.0(3) . . ?
O11 C81 H81A 109.7 . . ?
C82 C81 H81A 109.7 . . ?
O11 C81 H81B 109.7 . . ?
C82 C81 H81B 109.7 . . ?
H81A C81 H81B 108.2 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
H12A O12 H12B 112(4) . . ?
H13A O13 H13B 98(4) . . ?
C83 O14 H14A 107(3) . . ?
O14 C83 H83A 109.5 . . ?
O14 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O14 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
H15C O15 H15D 102(3) . . ?
H16A O16 H16B 103(3) . . ?
O16A C91 C92 118.4(14) . . ?
O16A C91 C93 124.2(13) . . ?
C92 C91 C93 116.7(12) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
H17A O17 H17B 98(3) . . ?
H18A O18 H18B 97(2) . . ?
H18C O18A H18D 69.4 . . ?
C94 O19 H19 109.5 . . ?
O19 C94 C95 127.6(12) . . ?
O19 C94 H94A 105.4 . . ?
C95 C94 H94A 105.4 . . ?
O19 C94 H94B 105.4 . . ?
C95 C94 H94B 105.4 . . ?
H94A C94 H94B 106.0 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94A O19A H19A 109.5 . . ?
O19A C94A C95A 99.8(13) . . ?
O19A C94A H94C 111.8 . . ?
C95A C94A H94C 111.8 . . ?
O19A C94A H94D 111.8 . . ?
C95A C94A H94D 111.8 . . ?
H94C C94A H94D 109.5 . . ?
C94A C95A H95D 109.5 . . ?
C94A C95A H95E 109.5 . . ?
H95D C95A H95E 109.5 . . ?
C94A C95A H95F 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C94B O19B H19B 109.5 . . ?
O19B C94B C95B 126.8(13) . . ?
O19B C94B H94E 105.6 . . ?
C95B C94B H94E 105.6 . . ?
O19B C94B H94F 105.6 . . ?
C95B C94B H94F 105.6 . . ?
H94E C94B H94F 106.1 . . ?
C94B C95B H95G 109.5 . . ?
C94B C95B H95H 109.5 . . ?
H95G C95B H95H 109.5 . . ?
C94B C95B H95I 109.5 . . ?
H95G C95B H95I 109.5 . . ?
H95H C95B H95I 109.5 . . ?

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
C33 C1 C2 C7 94.7(2) . . . . ?
C33 C1 C2 C3 -84.3(3) . . . . ?
C36A O1 C3 C4 6.9(18) . . . . ?
C36 O1 C3 C4 -13.7(10) . . . . ?
C36A O1 C3 C2 -173.2(18) . . . . ?
C36 O1 C3 C2 166.2(10) . . . . ?
C7 C2 C3 O1 177.13(18) . . . . ?
C1 C2 C3 O1 -3.9(3) . . . . ?
C7 C2 C3 C4 -3.0(3) . . . . ?
C1 C2 C3 C4 175.99(19) . . . . ?
O1 C3 C4 C5 -179.64(19) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 2.4(3) . . . . ?
C3 C4 C5 C8 -173.03(19) . . . . ?
C39 O2 C6 C7 1.7(3) . . . . ?
C39 O2 C6 C5 -179.17(18) . . . . ?
C4 C5 C6 O2 178.05(18) . . . . ?
C8 C5 C6 O2 -6.6(3) . . . . ?
C4 C5 C6 C7 -2.8(3) . . . . ?
C8 C5 C6 C7 172.58(18) . . . . ?
C3 C2 C7 C6 2.6(3) . . . . ?
C1 C2 C7 C6 -176.40(18) . . . . ?
O2 C6 C7 C2 179.38(18) . . . . ?
C5 C6 C7 C2 0.3(3) . . . . ?
C4 C5 C8 C9 89.8(2) . . . . ?
C6 C5 C8 C9 -85.5(2) . . . . ?
C5 C8 C9 C14 90.0(2) . . . . ?
C5 C8 C9 C10 -85.9(2) . . . . ?
C44 O3 C10 C11 -5.4(3) . . . . ?
C44 O3 C10 C9 176.06(17) . . . . ?
C14 C9 C10 O3 -179.73(17) . . . . ?
C8 C9 C10 O3 -3.7(3) . . . . ?
C14 C9 C10 C11 1.6(3) . . . . ?
C8 C9 C10 C11 177.73(18) . . . . ?
O3 C10 C11 C12 179.45(17) . . . . ?
C9 C10 C11 C12 -2.0(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C10 C11 C12 C15 177.46(17) . . . . ?
C47 O4 C13 C14 29.0(3) . . . . ?
C47A O4 C13 C14 -62.9(5) . . . . ?
C47 O4 C13 C12 -150.7(3) . . . . ?
C47A O4 C13 C12 117.5(5) . . . . ?
C11 C12 C13 C14 1.7(3) . . . . ?
C15 C12 C13 C14 -175.35(18) . . . . ?
C11 C12 C13 O4 -178.67(17) . . . . ?
C15 C12 C13 O4 4.3(3) . . . . ?
O4 C13 C14 C9 178.28(18) . . . . ?
C12 C13 C14 C9 -2.1(3) . . . . ?
C10 C9 C14 C13 0.4(3) . . . . ?
C8 C9 C14 C13 -175.72(18) . . . . ?
C13 C12 C15 C16 -99.7(2) . . . . ?
C11 C12 C15 C16 83.3(2) . . . . ?
C12 C15 C16 C21 97.6(2) . . . . ?
C12 C15 C16 C17 -84.1(2) . . . . ?
C52 O5 C17 C18 7.7(3) . . . . ?
C52 O5 C17 C16 -172.7(2) . . . . ?
C21 C16 C17 O5 -178.70(17) . . . . ?
C15 C16 C17 O5 2.9(3) . . . . ?
C21 C16 C17 C18 0.9(3) . . . . ?
C15 C16 C17 C18 -177.55(18) . . . . ?
O5 C17 C18 C19 177.22(19) . . . . ?
C16 C17 C18 C19 -2.3(3) . . . . ?
C17 C18 C19 C20 1.7(3) . . . . ?
C17 C18 C19 C22 -173.79(18) . . . . ?
C55 O6 C20 C19 158.93(18) . . . . ?
C55 O6 C20 C21 -22.2(3) . . . . ?
C18 C19 C20 O6 179.16(17) . . . . ?
C22 C19 C20 O6 -5.5(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C22 C19 C20 C21 175.68(18) . . . . ?
C17 C16 C21 C20 1.1(3) . . . . ?
C15 C16 C21 C20 179.56(18) . . . . ?
O6 C20 C21 C16 179.50(18) . . . . ?
C19 C20 C21 C16 -1.7(3) . . . . ?
C18 C19 C22 C23 83.4(2) . . . . ?
C20 C19 C22 C23 -91.9(2) . . . . ?
C19 C22 C23 C28 86.1(2) . . . . ?
C19 C22 C23 C24 -89.2(2) . . . . ?
C60 O7 C24 C25 -3.7(3) . . . . ?
C60 O7 C24 C23 175.4(2) . . . . ?
C28 C23 C24 O7 179.57(19) . . . . ?
C22 C23 C24 O7 -5.0(3) . . . . ?
C28 C23 C24 C25 -1.3(3) . . . . ?
C22 C23 C24 C25 174.09(19) . . . . ?
O7 C24 C25 C26 178.4(2) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C24 C25 C26 C27 2.4(3) . . . . ?
C24 C25 C26 C29 -177.59(19) . . . . ?
C63 O8 C27 C28 -18.9(3) . . . . ?
C63 O8 C27 C26 163.4(2) . . . . ?
C25 C26 C27 O8 175.68(19) . . . . ?
C29 C26 C27 O8 -4.4(3) . . . . ?
C25 C26 C27 C28 -2.2(3) . . . . ?
C29 C26 C27 C28 177.78(19) . . . . ?
O8 C27 C28 C23 -177.4(2) . . . . ?
C26 C27 C28 C23 0.2(3) . . . . ?
C24 C23 C28 C27 1.5(3) . . . . ?
C22 C23 C28 C27 -174.02(19) . . . . ?
C25 C26 C29 C30 93.8(2) . . . . ?
C27 C26 C29 C30 -86.1(2) . . . . ?
C26 C29 C30 C35 101.3(2) . . . . ?
C26 C29 C30 C31 -78.4(2) . . . . ?
C68 O9 C31 C32 -34.5(3) . . . . ?
C68 O9 C31 C30 148.1(2) . . . . ?
C35 C30 C31 C32 2.1(3) . . . . ?
C29 C30 C31 C32 -178.1(2) . . . . ?
C35 C30 C31 O9 179.6(2) . . . . ?
C29 C30 C31 O9 -0.7(3) . . . . ?
O9 C31 C32 C33 -179.1(2) . . . . ?
C30 C31 C32 C33 -1.8(3) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C31 C32 C33 C1 -180.0(2) . . . . ?
C2 C1 C33 C32 71.1(3) . . . . ?
C2 C1 C33 C34 -108.1(3) . . . . ?
C32 C33 C34 C35 2.9(4) . . . . ?
C1 C33 C34 C35 -177.9(2) . . . . ?
C32 C33 C34 O10A 169.8(5) . . . . ?
C1 C33 C34 O10A -11.0(5) . . . . ?
C32 C33 C34 O10 -168.4(4) . . . . ?
C1 C33 C34 O10 10.8(5) . . . . ?
C31 C30 C35 C34 0.1(4) . . . . ?
C29 C30 C35 C34 -179.7(2) . . . . ?
O10A C34 C35 C30 -167.5(5) . . . . ?
C33 C34 C35 C30 -2.7(4) . . . . ?
O10 C34 C35 C30 168.8(4) . . . . ?
C3 O1 C36 C37 -172.8(8) . . . . ?
C3 O1 C36A C37A 179.0(11) . . . . ?
C6 O2 C39 C40 177.86(17) . . . . ?
C42 N1 C40 C39 -59.0(3) . . . . ?
C41 N1 C40 C39 64.3(3) . . . . ?
C43 N1 C40 C39 -176.7(2) . . . . ?
O2 C39 C40 N1 -78.5(2) . . . . ?
C10 O3 C44 C45 179.92(17) . . . . ?
C13 O4 C47 C48 175.3(3) . . . . ?
C49 N2 C48 C47 179.5(4) . . . . ?
C50 N2 C48 C47 50.3(6) . . . . ?
C51 N2 C48 C47 -67.2(5) . . . . ?
O4 C47 C48 N2 80.8(5) . . . . ?
C13 O4 C47A C48A -172.5(8) . . . . ?
C49 N2 C48A C47A 174.0(7) . . . . ?
C50A N2 C48A C47A -54.6(17) . . . . ?
C51A N2 C48A C47A 71.2(12) . . . . ?
O4 C47A C48A N2 -78.8(13) . . . . ?
C17 O5 C52 C53 -179.7(2) . . . . ?
C20 O6 C55 C56 -165.81(17) . . . . ?
O6 C55 C56 N3 -86.0(2) . . . . ?
C57 N3 C56 C55 61.8(2) . . . . ?
C58 N3 C56 C55 -61.2(2) . . . . ?
C59 N3 C56 C55 -179.03(17) . . . . ?
C24 O7 C60 C61 -176.9(2) . . . . ?
C27 O8 C63 C64 -176.39(19) . . . . ?
C65 N4 C64 C63 53.2(3) . . . . ?
C67 N4 C64 C63 -68.9(3) . . . . ?
C66 N4 C64 C63 172.6(2) . . . . ?
O8 C63 C64 N4 -98.0(2) . . . . ?
C31 O9 C68 C69 -58.5(3) . . . . ?
C35 C34 O10 C71 -9.3(7) . . . . ?
C33 C34 O10 C71 162.3(5) . . . . ?
C34 O10 C71 C72 -179.1(6) . . . . ?
C74 N5 C72 C71 -66.8(6) . . . . ?
C75 N5 C72 C71 176.4(9) . . . . ?
C73 N5 C72 C71 63.1(7) . . . . ?
O10 C71 C72 N5 -86.7(7) . . . . ?
C35 C34 O10A C71A 46.9(10) . . . . ?
C33 C34 O10A C71A -119.2(7) . . . . ?
C34 O10A C71A C72A -170.7(8) . . . . ?
C75A N5 C72A C71A -171.7(13) . . . . ?
C74 N5 C72A C71A 68.7(10) . . . . ?
C73A N5 C72A C71A -43.5(14) . . . . ?
O10A C71A C72A N5 80.5(11) . . . . ?

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 H11A Br5^a 0.893(19) 2.44(2) 3.327(3) 173(4) 3_666 yes
O11 H11A Br5A^b 0.893(19) 2.29(3) 3.17(2) 170(4) 3_666 yes
O12 H12A Br2 0.906(19) 2.480(19) 3.385(2) 177(4) . yes
O12 H12B Br5^a 0.897(19) 2.67(2) 3.521(3) 159(4) . yes
O12 H12B Br5A^b 0.897(19) 2.87(3) 3.72(3) 160(4) . yes
O13 H13A Br2 0.77(4) 2.57(4) 3.329(3) 169(4) 3_666 yes
O13 H13B Br1 0.83(5) 2.47(5) 3.302(2) 175(4) . yes
O14 H14A Br5^a 0.87(4) 2.44(5) 3.301(3) 172(4) 3_666 yes
O14 H14A Br5A^b 0.87(4) 2.37(5) 3.238(11) 176(4) 3_666 yes
O15 H15C Br3A^b 0.887(19) 2.85(5) 3.467(5) 128(4) 3_666 yes
O15 H15C O19A^b 0.887(19) 2.53(4) 3.319(9) 148(5) 3_666 yes
O15 H15D O18^a 0.834(19) 2.35(5) 2.811(4) 116(4) 3_666 yes
O16^a H16A^a O14 0.86(2) 1.93(3) 2.773(6) 166(6) . yes
C93^b H93C^b O14 0.98 2.35 3.075(12) 129.9 . yes
O18^a H18A^a Br4^a 0.885(19) 2.56(3) 3.383(4) 155(5) . yes
O18^a H18B^a Br3^a 0.894(19) 2.63(5) 3.222(3) 125(5) . yes
O18A^b H18C^b Br2 0.79 2.83 3.240(17) 115.0 4_575 yes
O18A^b H18D^b Br4A^b 0.80 2.81 3.57(3) 159.2 3_666 yes
O19A^b H19A^b Br3A^b 0.84 2.62 3.344(9) 145.1 . yes

_refine_diff_density_max         1.158
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.058



