# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2325000'
loop_
_audit_author_name
_audit_author_address
'Claudia Mireya Ramirez Lozano'
;Centro de Investigacion y Estudios Avanzados del Instituto Politecnico Nacional 
Mexico
;
_audit_update_record             
;
2024-01-11 deposited with the CCDC.	2024-03-26 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         ?
_chemical_formula_sum            'C38 H52 N2 O6'
_chemical_formula_weight         632.81

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   11.550(4)
_cell_length_b                   19.972(10)
_cell_length_c                   14.943(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.194(11)
_cell_angle_gamma                90
_cell_volume                     3433(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9306
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      22.07

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85533
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         26.717
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measured_fraction_theta_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.683
_diffrn_reflns_point_group_measured_fraction_full 0.761
_reflns_number_total             9953
_reflns_number_gt                7260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.631
_reflns_Friedel_fraction_max     0.545
_reflns_Friedel_fraction_full    0.614

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0744P)²+0.4846P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.3(13)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         9953
_refine_ls_number_parameters     840
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.3180(3) 0.6300(2) 0.5829(2) 0.0531(10) Uani 1 1 d . . . . .
H1A H 0.337467 0.661181 0.631663 0.064 Uiso 1 1 calc R U . . .
H1AB H 0.308513 0.586123 0.609158 0.064 Uiso 1 1 calc R U . . .
O22 O 0.4500(3) 0.51961(17) 0.2864(2) 0.0730(9) Uani 1 1 d . . . . .
C1A C 0.8983(4) 0.2990(3) -0.0781(3) 0.0714(13) Uani 1 1 d . . . . .
H1AA H 0.946651 0.325306 -0.034836 0.086 Uiso 1 1 calc R U . . .
H1AC H 0.927885 0.253468 -0.075572 0.086 Uiso 1 1 calc R U . . .
O22A O 0.6072(3) 0.4566(2) 0.0331(3) 0.0947(12) Uani 1 1 d . . . . .
C2 C 0.4190(3) 0.6271(2) 0.5240(3) 0.0613(11) Uani 1 1 d . . . . .
H2A H 0.438224 0.672239 0.506399 0.074 Uiso 1 1 calc R U . . .
H2AB H 0.486609 0.608572 0.558594 0.074 Uiso 1 1 calc R U . . .
O25 O 0.8526(3) 0.5952(2) 0.2418(2) 0.0930(12) Uani 1 1 d . . . . .
C2A C 0.7727(5) 0.2986(3) -0.0503(4) 0.0894(17) Uani 1 1 d . . . . .
H2AA H 0.725977 0.267427 -0.087984 0.107 Uiso 1 1 calc R U . . .
H2AC H 0.773066 0.283781 0.011500 0.107 Uiso 1 1 calc R U . . .
O25A O 0.1933(3) 0.3980(2) 0.0606(2) 0.0844(10) Uani 1 1 d . . . . .
C30 C 1.2314(4) 0.6030(3) 0.1137(3) 0.0704(12) Uani 1 1 d . . . . .
H29 H 1.239378 0.609090 0.175644 0.084 Uiso 1 1 calc R U . . .
C3 C 0.3915(3) 0.5852(2) 0.4406(2) 0.0513(9) Uani 1 1 d . . . . .
H3 H 0.387293 0.537943 0.457618 0.062 Uiso 1 1 calc R U . . .
O3 O 0.4947(2) 0.59587(16) 0.39152(18) 0.0641(8) Uani 1 1 d . . . . .
C3A C 0.7204(4) 0.3671(3) -0.0596(4) 0.0853(17) Uani 1 1 d . . . . .
H3A H 0.761251 0.396811 -0.015081 0.102 Uiso 1 1 calc R U . . .
O3A O 0.5980(3) 0.3623(2) -0.0411(3) 0.1191(17) Uani 1 1 d . . . . .
C38 C 1.5418(7) 0.6994(5) -0.0074(6) 0.156(4) Uani 1 1 d . . . . .
H38A H 1.618873 0.707919 0.019773 0.234 Uiso 1 1 calc R U . . .
H38B H 1.486054 0.712413 0.033207 0.234 Uiso 1 1 calc R U . . .
H38C H 1.528846 0.724633 -0.062056 0.234 Uiso 1 1 calc R U . . .
C37 C 1.5289(4) 0.6274(4) -0.0277(4) 0.0950(19) Uani 1 1 d . . . . .
H37A H 1.589401 0.613968 -0.064909 0.114 Uiso 1 1 calc R U . . .
H37B H 1.540191 0.602397 0.028136 0.114 Uiso 1 1 calc R U . . .
C4 C 0.2777(3) 0.6057(2) 0.3891(2) 0.0510(9) Uani 1 1 d . . . . .
H4A H 0.259965 0.575658 0.338677 0.061 Uiso 1 1 calc R U . . .
H4AB H 0.284337 0.650747 0.365791 0.061 Uiso 1 1 calc R U . . .
O2 O 0.8241(3) 0.54065(18) -0.07427(19) 0.0727(9) Uani 1 1 d . . . . .
C4A C 0.7274(4) 0.3966(3) -0.1524(4) 0.0911(17) Uani 1 1 d . . . . .
H4AA H 0.697373 0.441988 -0.153898 0.109 Uiso 1 1 calc R U . . .
H4AC H 0.680035 0.370317 -0.196342 0.109 Uiso 1 1 calc R U . . .
O2A O 0.2440(3) 0.43934(17) 0.3838(2) 0.0735(9) Uani 1 1 d . . . . .
C5 C 0.1803(3) 0.6030(2) 0.4521(2) 0.0441(8) Uani 1 1 d . . . . .
H5 H 0.182728 0.557729 0.477610 0.053 Uiso 1 1 calc R U . . .
O1 O 1.0134(2) 0.55902(16) -0.06769(16) 0.0629(7) Uani 1 1 d . . . . .
C5A C 0.8529(4) 0.3969(2) -0.1758(3) 0.0691(12) Uani 1 1 d . . . . .
H5A H 0.896294 0.423125 -0.128554 0.083 Uiso 1 1 calc R U . . .
O1A O 0.0547(2) 0.42554(14) 0.38418(17) 0.0552(7) Uani 1 1 d . . . . .
C6 C 0.0599(3) 0.6107(2) 0.4029(2) 0.0530(10) Uani 1 1 d . . . . .
H6A H 0.053127 0.654686 0.375447 0.064 Uiso 1 1 calc R U . . .
H6AB H 0.049592 0.577557 0.355336 0.064 Uiso 1 1 calc R U . . .
C6A C 0.8678(5) 0.4336(3) -0.2634(4) 0.0973(18) Uani 1 1 d . . . . .
H6AA H 0.826589 0.409477 -0.312803 0.117 Uiso 1 1 calc R U . . .
H6AC H 0.833495 0.477855 -0.260996 0.117 Uiso 1 1 calc R U . . .
C7 C -0.0349(3) 0.6020(2) 0.4662(2) 0.0528(9) Uani 1 1 d . . . . .
H7A H -0.033965 0.556209 0.487784 0.063 Uiso 1 1 calc R U . . .
H7AB H -0.109937 0.610060 0.433379 0.063 Uiso 1 1 calc R U . . .
C7A C 0.9939(5) 0.4405(3) -0.2809(4) 0.0927(17) Uani 1 1 d . . . . .
H7AA H 1.032964 0.469822 -0.236079 0.111 Uiso 1 1 calc R U . . .
H7AC H 0.998872 0.460771 -0.339416 0.111 Uiso 1 1 calc R U . . .
C8 C -0.0199(3) 0.64957(19) 0.5467(2) 0.0432(8) Uani 1 1 d . . . . .
H8 H -0.029583 0.695599 0.524511 0.052 Uiso 1 1 calc R U . . .
C8A C 1.0558(4) 0.3722(2) -0.2780(3) 0.0649(11) Uani 1 1 d . . . . .
H8A H 1.020820 0.344854 -0.327801 0.078 Uiso 1 1 calc R U . . .
C9 C 0.1033(3) 0.6427(2) 0.5957(2) 0.0435(8) Uani 1 1 d . . . . .
H9 H 0.109259 0.596645 0.618238 0.052 Uiso 1 1 calc R U . . .
C9A C 1.0389(3) 0.3359(2) -0.1894(3) 0.0557(10) Uani 1 1 d . . . . .
H9A H 1.072916 0.365168 -0.141391 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2018(3) 0.65125(19) 0.5327(2) 0.0426(8) Uani 1 1 d . . . . .
C10A C 0.9095(3) 0.3272(2) -0.1724(3) 0.0574(10) Uani 1 1 d . . . . .
C19 C 0.2096(4) 0.7248(2) 0.5014(3) 0.0609(10) Uani 1 1 d . . . . .
H19A H 0.137255 0.737674 0.469306 0.091 Uiso 1 1 calc R U . . .
H19B H 0.271130 0.729110 0.462709 0.091 Uiso 1 1 calc R U . . .
H19C H 0.225213 0.753346 0.552812 0.091 Uiso 1 1 calc R U . . .
C18 C -0.1197(4) 0.7581(2) 0.6674(3) 0.0641(11) Uani 1 1 d . . . . .
H18A H -0.066220 0.770819 0.624824 0.096 Uiso 1 1 calc R U . . .
H18B H -0.108731 0.786553 0.719284 0.096 Uiso 1 1 calc R U . . .
H18C H -0.197893 0.762686 0.640394 0.096 Uiso 1 1 calc R U . . .
C17 C -0.1991(3) 0.6597(2) 0.7481(3) 0.0558(10) Uani 1 1 d . . . . .
H17 H -0.173316 0.618311 0.779028 0.067 Uiso 1 1 calc R U . . .
C16 C -0.2956(4) 0.6409(3) 0.6736(3) 0.0680(12) Uani 1 1 d . . . . .
H16A H -0.328644 0.597658 0.686169 0.082 Uiso 1 1 calc R U . . .
H16B H -0.357188 0.674104 0.670480 0.082 Uiso 1 1 calc R U . . .
C15 C -0.2388(3) 0.6386(2) 0.5845(3) 0.0606(11) Uani 1 1 d . . . . .
H15A H -0.262378 0.598886 0.550296 0.073 Uiso 1 1 calc R U . . .
H15B H -0.259022 0.677938 0.548264 0.073 Uiso 1 1 calc R U . . .
C14 C -0.1080(3) 0.6371(2) 0.6144(2) 0.0466(9) Uani 1 1 d . . . . .
H14 H -0.091551 0.592221 0.638718 0.056 Uiso 1 1 calc R U . . .
C13 C -0.0976(3) 0.6852(2) 0.6957(2) 0.0472(9) Uani 1 1 d . . . . .
C12 C 0.0238(3) 0.6768(3) 0.7433(3) 0.0637(12) Uani 1 1 d . . . . .
H12A H 0.031666 0.632034 0.768315 0.076 Uiso 1 1 calc R U . . .
H12B H 0.034469 0.708501 0.792592 0.076 Uiso 1 1 calc R U . . .
C11 C 0.1181(3) 0.6882(3) 0.6788(3) 0.0621(11) Uani 1 1 d . . . . .
H11A H 0.115656 0.734588 0.659412 0.074 Uiso 1 1 calc R U . . .
H11B H 0.193737 0.680089 0.710553 0.074 Uiso 1 1 calc R U . . .
C19A C 0.8485(4) 0.2793(3) -0.2427(3) 0.0763(14) Uani 1 1 d . . . . .
H19D H 0.864712 0.293020 -0.301802 0.114 Uiso 1 1 calc R U . . .
H19E H 0.766159 0.280366 -0.238236 0.114 Uiso 1 1 calc R U . . .
H19F H 0.876789 0.234533 -0.231608 0.114 Uiso 1 1 calc R U . . .
C18A C 1.2068(5) 0.2657(3) -0.3647(3) 0.0805(14) Uani 1 1 d . . . . .
H18D H 1.126383 0.255208 -0.360581 0.121 Uiso 1 1 calc R U . . .
H18E H 1.251721 0.225149 -0.360930 0.121 Uiso 1 1 calc R U . . .
H18F H 1.215531 0.287360 -0.421054 0.121 Uiso 1 1 calc R U . . .
C17A C 1.3747(4) 0.3391(3) -0.3024(4) 0.0878(17) Uani 1 1 d . . . . .
H17A H 1.404441 0.362071 -0.247096 0.105 Uiso 1 1 calc R U . . .
C16A C 1.3524(6) 0.3924(3) -0.3747(5) 0.126(3) Uani 1 1 d . . . . .
H16C H 1.362769 0.373888 -0.433464 0.151 Uiso 1 1 calc R U . . .
H16D H 1.405814 0.429571 -0.363500 0.151 Uiso 1 1 calc R U . . .
C15A C 1.2259(6) 0.4160(3) -0.3705(4) 0.109(2) Uani 1 1 d . . . . .
H15C H 1.178478 0.404108 -0.425061 0.131 Uiso 1 1 calc R U . . .
H15D H 1.222707 0.464181 -0.362400 0.131 Uiso 1 1 calc R U . . .
C14A C 1.1836(4) 0.3790(2) -0.2881(3) 0.0737(13) Uani 1 1 d . . . . .
H14A H 1.216317 0.403738 -0.235072 0.088 Uiso 1 1 calc R U . . .
C13A C 1.2499(4) 0.3125(2) -0.2873(3) 0.0648(12) Uani 1 1 d . . . . .
C12A C 1.2366(4) 0.2790(3) -0.1978(3) 0.0674(12) Uani 1 1 d . . . . .
H12C H 1.275516 0.305780 -0.149922 0.081 Uiso 1 1 calc R U . . .
H12D H 1.273656 0.235432 -0.196773 0.081 Uiso 1 1 calc R U . . .
C11A C 1.1085(4) 0.2706(2) -0.1811(3) 0.0663(12) Uani 1 1 d . . . . .
H11C H 1.072990 0.238428 -0.223747 0.080 Uiso 1 1 calc R U . . .
H11D H 1.104159 0.252457 -0.121256 0.080 Uiso 1 1 calc R U . . .
C20 C -0.2372(4) 0.7078(3) 0.8181(3) 0.0678(12) Uani 1 1 d . . . . .
O20 O -0.3300(3) 0.7353(2) 0.8094(2) 0.1088(15) Uani 1 1 d . . . . .
C20A C 1.4647(6) 0.2850(3) -0.3216(5) 0.103(2) Uani 1 1 d . . . . .
O20A O 1.4952(6) 0.2794(3) -0.3963(4) 0.169(3) Uani 1 1 d . . . . .
C21 C -0.1595(4) 0.7204(3) 0.9007(3) 0.0834(15) Uani 1 1 d . . . . .
H21A H -0.088947 0.740935 0.885033 0.125 Uiso 1 1 calc R U . . .
H21B H -0.141526 0.678684 0.930809 0.125 Uiso 1 1 calc R U . . .
H21C H -0.197526 0.749593 0.939776 0.125 Uiso 1 1 calc R U . . .
C21A C 1.5075(5) 0.2403(4) -0.2480(6) 0.118(2) Uani 1 1 d . . . . .
H21D H 1.536909 0.266481 -0.197045 0.177 Uiso 1 1 calc R U . . .
H21E H 1.568638 0.212632 -0.267144 0.177 Uiso 1 1 calc R U . . .
H21F H 1.445036 0.212455 -0.231596 0.177 Uiso 1 1 calc R U . . .
C22 C 0.5166(3) 0.5586(2) 0.3223(2) 0.0505(9) Uani 1 1 d . . . . .
C22A C 0.5525(4) 0.4095(3) 0.0055(3) 0.0730(13) Uani 1 1 d . . . . .
C23 C 0.6381(4) 0.5689(3) 0.2994(3) 0.0683(12) Uani 1 1 d . . . . .
H23A H 0.658898 0.615246 0.311430 0.082 Uiso 1 1 calc R U . . .
H23B H 0.688992 0.541448 0.339502 0.082 Uiso 1 1 calc R U . . .
C23A C 0.4279(4) 0.3976(3) 0.0203(4) 0.099(2) Uani 1 1 d . . . . .
H23C H 0.379513 0.415870 -0.030327 0.119 Uiso 1 1 calc R U . . .
H23D H 0.414299 0.349694 0.021414 0.119 Uiso 1 1 calc R U . . .
C24 C 0.6611(4) 0.5535(3) 0.2073(3) 0.0679(12) Uani 1 1 d . . . . .
H24A H 0.607712 0.578936 0.166586 0.081 Uiso 1 1 calc R U . . .
H24B H 0.645854 0.506372 0.196034 0.081 Uiso 1 1 calc R U . . .
C24A C 0.3924(4) 0.4259(3) 0.1005(3) 0.0917(18) Uani 1 1 d . . . . .
H24C H 0.408491 0.473572 0.099656 0.110 Uiso 1 1 calc R U . . .
H24D H 0.440540 0.406948 0.150784 0.110 Uiso 1 1 calc R U . . .
C25 C 0.7832(3) 0.5688(2) 0.1869(3) 0.0553(10) Uani 1 1 d . . . . .
C25A C 0.2678(4) 0.4168(2) 0.1181(3) 0.0664(12) Uani 1 1 d . . . . .
C27 C 0.9187(3) 0.5614(2) 0.0696(2) 0.0514(9) Uani 1 1 d . . . . .
C27A C 0.1394(3) 0.4245(2) 0.2421(3) 0.0532(10) Uani 1 1 d . . . . .
C28 C 1.0200(3) 0.5779(2) 0.1162(3) 0.0577(11) Uani 1 1 d . . . . .
H27 H 1.022981 0.583823 0.178136 0.069 Uiso 1 1 calc R U . . .
C28A C 0.0346(3) 0.4114(2) 0.1981(3) 0.0589(10) Uani 1 1 d . . . . .
H27A H 0.027022 0.407810 0.135827 0.071 Uiso 1 1 calc R U . . .
C29A C -0.0650(3) 0.4029(2) 0.2477(3) 0.0549(10) Uani 1 1 d . . . . .
C29 C 1.1218(3) 0.5860(2) 0.0715(2) 0.0538(10) Uani 1 1 d . . . . .
C30A C -0.1760(4) 0.3848(3) 0.2108(3) 0.0709(13) Uani 1 1 d . . . . .
H29A H -0.188293 0.377394 0.149191 0.085 Uiso 1 1 calc R U . . .
C31 C 1.3267(4) 0.6110(3) 0.0670(3) 0.0778(14) Uani 1 1 d . . . . .
H30 H 1.397206 0.623085 0.097772 0.093 Uiso 1 1 calc R U . . .
C31A C -0.2669(4) 0.3775(3) 0.2620(3) 0.0718(13) Uani 1 1 d . . . . .
H30A H -0.339248 0.365423 0.234333 0.086 Uiso 1 1 calc R U . . .
C32 C 1.3211(4) 0.6012(3) -0.0274(3) 0.0657(12) Uani 1 1 d . . . . .
C32A C -0.2546(3) 0.3877(2) 0.3559(3) 0.0559(10) Uani 1 1 d . . . . .
C33 C 1.2123(4) 0.5825(2) -0.0698(3) 0.0625(11) Uani 1 1 d . . . . .
H32 H 1.204165 0.574270 -0.131302 0.075 Uiso 1 1 calc R U . . .
C33A C -0.1436(3) 0.4043(2) 0.3942(3) 0.0551(10) Uani 1 1 d . . . . .
H32A H -0.130610 0.411219 0.455813 0.066 Uiso 1 1 calc R U . . .
C34 C 1.1183(3) 0.5762(2) -0.0208(2) 0.0534(10) Uani 1 1 d . . . . .
C34A C -0.0529(3) 0.41048(19) 0.3402(2) 0.0490(9) Uani 1 1 d . . . . .
C26 C 0.9129(4) 0.5529(2) -0.0267(3) 0.0549(10) Uani 1 1 d . . . . .
C26A C 0.1526(3) 0.4306(2) 0.3387(3) 0.0538(10) Uani 1 1 d . . . . .
C35 C 1.4133(4) 0.6025(3) -0.1709(3) 0.0876(17) Uani 1 1 d . . . . .
H35A H 1.467843 0.633906 -0.193304 0.105 Uiso 1 1 calc R U . . .
H35B H 1.336143 0.614156 -0.197437 0.105 Uiso 1 1 calc R U . . .
C35A C -0.3348(4) 0.3899(2) 0.5029(3) 0.0662(12) Uani 1 1 d . . . . .
H35C H -0.258838 0.373418 0.526006 0.079 Uiso 1 1 calc R U . . .
H35D H -0.392850 0.362550 0.528607 0.079 Uiso 1 1 calc R U . . .
C36 C 1.4422(7) 0.5342(4) -0.1996(5) 0.127(2) Uani 1 1 d . . . . .
H36A H 1.443705 0.533215 -0.263678 0.190 Uiso 1 1 calc R U . . .
H36B H 1.384489 0.503355 -0.182172 0.190 Uiso 1 1 calc R U . . .
H36C H 1.517033 0.521590 -0.171490 0.190 Uiso 1 1 calc R U . . .
C36A C -0.3476(6) 0.4613(3) 0.5330(4) 0.1008(18) Uani 1 1 d . . . . .
H36D H -0.347709 0.462690 0.597212 0.151 Uiso 1 1 calc R U . . .
H36E H -0.419368 0.479373 0.505789 0.151 Uiso 1 1 calc R U . . .
H36F H -0.283808 0.487463 0.515136 0.151 Uiso 1 1 calc R U . . .
C37A C -0.4669(4) 0.3717(3) 0.3674(4) 0.0825(15) Uani 1 1 d . . . . .
H37C H -0.520229 0.393077 0.405027 0.099 Uiso 1 1 calc R U . . .
H37D H -0.476329 0.392904 0.308756 0.099 Uiso 1 1 calc R U . . .
C38A C -0.4965(6) 0.3010(4) 0.3578(5) 0.125(3) Uani 1 1 d . . . . .
H38D H -0.572677 0.296535 0.326973 0.187 Uiso 1 1 calc R U . . .
H38E H -0.495349 0.280817 0.416180 0.187 Uiso 1 1 calc R U . . .
H38F H -0.440813 0.278976 0.323882 0.187 Uiso 1 1 calc R U . . .
N1 N 0.8099(3) 0.55204(19) 0.1042(2) 0.0610(9) Uani 1 1 d . . . . .
H1B H 0.755735 0.533882 0.069003 0.073 Uiso 1 1 calc R U . . .
N1A N 0.2450(3) 0.43201(18) 0.2035(2) 0.0602(9) Uani 1 1 d . . . . .
H1A1 H 0.301917 0.448120 0.237947 0.072 Uiso 1 1 calc R U . . .
N2 N 1.4165(3) 0.6094(3) -0.0733(2) 0.0791(12) Uani 1 1 d . . . . .
N2A N -0.3472(3) 0.3822(2) 0.4070(2) 0.0666(10) Uani 1 1 d . . . . .


_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
C1 C2 1.524(5) . ?
C1 C10 1.537(5) . ?
C1 H1A 0.9700 . ?
C1 H1AB 0.9700 . ?
O22 C22 1.188(5) . ?
C1A C10A 1.535(6) . ?
C1A C2A 1.545(6) . ?
C1A H1AA 0.9700 . ?
C1A H1AC 0.9700 . ?
O22A C22A 1.186(6) . ?
C2 C3 1.511(5) . ?
C2 H2A 0.9700 . ?
C2 H2AB 0.9700 . ?
O25 C25 1.214(5) . ?
C2A C3A 1.497(8) . ?
C2A H2AA 0.9700 . ?
C2A H2AC 0.9700 . ?
O25A C25A 1.219(5) . ?
C30 C31 1.365(6) . ?
C30 C29 1.404(6) . ?
C30 H29 0.9300 . ?
C3 O3 1.470(4) . ?
C3 C4 1.518(5) . ?
C3 H3 0.9800 . ?
O3 C22 1.317(5) . ?
C3A O3A 1.467(6) . ?
C3A C4A 1.514(8) . ?
C3A H3A 0.9800 . ?
O3A C22A 1.310(6) . ?
C38 C37 1.474(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C37 N2 1.455(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C4 C5 1.533(5) . ?
C4 H4A 0.9700 . ?
C4 H4AB 0.9700 . ?
O2 C26 1.219(5) . ?
C4A C5A 1.522(7) . ?
C4A H4AA 0.9700 . ?
C4A H4AC 0.9700 . ?
O2A C26A 1.213(5) . ?
C5 C6 1.521(5) . ?
C5 C10 1.546(5) . ?
C5 H5 0.9800 . ?
O1 C26 1.366(5) . ?
O1 C34 1.387(4) . ?
C5A C6A 1.523(7) . ?
C5A C10A 1.537(6) . ?
C5A H5A 0.9800 . ?
O1A C26A 1.374(4) . ?
O1A C34A 1.385(4) . ?
C6 C7 1.520(5) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
C6A C7A 1.509(8) . ?
C6A H6AA 0.9700 . ?
C6A H6AC 0.9700 . ?
C7 C8 1.530(5) . ?
C7 H7A 0.9700 . ?
C7 H7AB 0.9700 . ?
C7A C8A 1.538(7) . ?
C7A H7AA 0.9700 . ?
C7A H7AC 0.9700 . ?
C8 C14 1.519(5) . ?
C8 C9 1.546(5) . ?
C8 H8 0.9800 . ?
C8A C14A 1.504(7) . ?
C8A C9A 1.537(6) . ?
C8A H8A 0.9800 . ?
C9 C11 1.535(5) . ?
C9 C10 1.550(5) . ?
C9 H9 0.9800 . ?
C9A C11A 1.531(6) . ?
C9A C10A 1.548(6) . ?
C9A H9A 0.9800 . ?
C10 C19 1.547(6) . ?
C10A C19A 1.543(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 C13 1.532(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 C20 1.516(6) . ?
C17 C16 1.548(6) . ?
C17 C13 1.553(5) . ?
C17 H17 0.9800 . ?
C16 C15 1.538(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 C14 1.536(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 C13 1.545(5) . ?
C14 H14 0.9800 . ?
C13 C12 1.523(5) . ?
C12 C11 1.536(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C18A C13A 1.535(6) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C17A C16A 1.523(9) . ?
C17A C20A 1.544(8) . ?
C17A C13A 1.571(6) . ?
C17A H17A 0.9800 . ?
C16A C15A 1.542(9) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C15A C14A 1.553(7) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C14A C13A 1.532(7) . ?
C14A H14A 0.9800 . ?
C13A C12A 1.516(6) . ?
C12A C11A 1.532(6) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C20 O20 1.200(5) . ?
C20 C21 1.480(7) . ?
C20A O20A 1.206(7) . ?
C20A C21A 1.468(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22 C23 1.488(6) . ?
C22A C23A 1.495(6) . ?
C23 C24 1.458(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23A C24A 1.419(6) . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C24 C25 1.501(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24A C25A 1.497(6) . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C25 N1 1.343(5) . ?
C25A N1A 1.360(5) . ?
C27 C28 1.348(5) . ?
C27 N1 1.414(5) . ?
C27 C26 1.444(5) . ?
C27A C28A 1.349(5) . ?
C27A N1A 1.403(5) . ?
C27A C26A 1.444(5) . ?
C28 C29 1.414(5) . ?
C28 H27 0.9300 . ?
C28A C29A 1.433(5) . ?
C28A H27A 0.9300 . ?
C29A C34A 1.385(5) . ?
C29A C30A 1.397(6) . ?
C29 C34 1.390(5) . ?
C30A C31A 1.362(6) . ?
C30A H29A 0.9300 . ?
C31 C32 1.419(6) . ?
C31 H30 0.9300 . ?
C31A C32A 1.412(6) . ?
C31A H30A 0.9300 . ?
C32 N2 1.360(5) . ?
C32 C33 1.405(6) . ?
C32A N2A 1.375(5) . ?
C32A C33A 1.396(5) . ?
C33 C34 1.369(5) . ?
C33 H32 0.9300 . ?
C33A C34A 1.385(5) . ?
C33A H32A 0.9300 . ?
C35 N2 1.461(6) . ?
C35 C36 1.478(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35A N2A 1.435(5) . ?
C35A C36A 1.508(8) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
C37A C38A 1.458(9) . ?
C37A N2A 1.468(6) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
N1 H1B 0.8600 . ?
N1A H1A1 0.8600 . ?

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
C2 C1 C10 114.2(3) . . ?
C2 C1 H1A 108.7 . . ?
C10 C1 H1A 108.7 . . ?
C2 C1 H1AB 108.7 . . ?
C10 C1 H1AB 108.7 . . ?
H1A C1 H1AB 107.6 . . ?
C10A C1A C2A 114.1(4) . . ?
C10A C1A H1AA 108.7 . . ?
C2A C1A H1AA 108.7 . . ?
C10A C1A H1AC 108.7 . . ?
C2A C1A H1AC 108.7 . . ?
H1AA C1A H1AC 107.6 . . ?
C3 C2 C1 112.5(3) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2AB 109.1 . . ?
C1 C2 H2AB 109.1 . . ?
H2A C2 H2AB 107.8 . . ?
C3A C2A C1A 110.6(4) . . ?
C3A C2A H2AA 109.5 . . ?
C1A C2A H2AA 109.5 . . ?
C3A C2A H2AC 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 108.1 . . ?
C31 C30 C29 122.3(4) . . ?
C31 C30 H29 118.8 . . ?
C29 C30 H29 118.8 . . ?
O3 C3 C2 102.2(3) . . ?
O3 C3 C4 114.3(3) . . ?
C2 C3 C4 112.1(3) . . ?
O3 C3 H3 109.3 . . ?
C2 C3 H3 109.3 . . ?
C4 C3 H3 109.3 . . ?
C22 O3 C3 122.1(3) . . ?
O3A C3A C2A 108.1(5) . . ?
O3A C3A C4A 109.3(5) . . ?
C2A C3A C4A 112.7(4) . . ?
O3A C3A H3A 108.9 . . ?
C2A C3A H3A 108.9 . . ?
C4A C3A H3A 108.9 . . ?
C22A O3A C3A 119.6(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C37 C38 113.9(6) . . ?
N2 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
N2 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C3 C4 C5 109.2(3) . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4AB 109.8 . . ?
C5 C4 H4AB 109.8 . . ?
H4A C4 H4AB 108.3 . . ?
C3A C4A C5A 110.1(4) . . ?
C3A C4A H4AA 109.6 . . ?
C5A C4A H4AA 109.6 . . ?
C3A C4A H4AC 109.6 . . ?
C5A C4A H4AC 109.6 . . ?
H4AA C4A H4AC 108.2 . . ?
C6 C5 C4 112.9(3) . . ?
C6 C5 C10 112.9(3) . . ?
C4 C5 C10 112.4(3) . . ?
C6 C5 H5 105.9 . . ?
C4 C5 H5 105.9 . . ?
C10 C5 H5 105.9 . . ?
C26 O1 C34 122.3(3) . . ?
C4A C5A C6A 112.6(4) . . ?
C4A C5A C10A 113.6(4) . . ?
C6A C5A C10A 112.6(4) . . ?
C4A C5A H5A 105.8 . . ?
C6A C5A H5A 105.8 . . ?
C10A C5A H5A 105.8 . . ?
C26A O1A C34A 121.6(3) . . ?
C7 C6 C5 111.5(3) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6AB 109.3 . . ?
C5 C6 H6AB 109.3 . . ?
H6A C6 H6AB 108.0 . . ?
C7A C6A C5A 112.2(4) . . ?
C7A C6A H6AA 109.2 . . ?
C5A C6A H6AA 109.2 . . ?
C7A C6A H6AC 109.2 . . ?
C5A C6A H6AC 109.2 . . ?
H6AA C6A H6AC 107.9 . . ?
C6 C7 C8 112.5(3) . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7AB 109.1 . . ?
C8 C7 H7AB 109.1 . . ?
H7A C7 H7AB 107.8 . . ?
C6A C7A C8A 111.6(5) . . ?
C6A C7A H7AA 109.3 . . ?
C8A C7A H7AA 109.3 . . ?
C6A C7A H7AC 109.3 . . ?
C8A C7A H7AC 109.3 . . ?
H7AA C7A H7AC 108.0 . . ?
C14 C8 C7 112.8(3) . . ?
C14 C8 C9 108.2(3) . . ?
C7 C8 C9 110.6(3) . . ?
C14 C8 H8 108.4 . . ?
C7 C8 H8 108.4 . . ?
C9 C8 H8 108.4 . . ?
C14A C8A C9A 109.3(4) . . ?
C14A C8A C7A 112.0(4) . . ?
C9A C8A C7A 110.4(4) . . ?
C14A C8A H8A 108.4 . . ?
C9A C8A H8A 108.4 . . ?
C7A C8A H8A 108.4 . . ?
C11 C9 C8 111.2(3) . . ?
C11 C9 C10 113.1(3) . . ?
C8 C9 C10 113.4(3) . . ?
C11 C9 H9 106.2 . . ?
C8 C9 H9 106.2 . . ?
C10 C9 H9 106.2 . . ?
C11A C9A C8A 111.5(3) . . ?
C11A C9A C10A 113.5(3) . . ?
C8A C9A C10A 113.2(3) . . ?
C11A C9A H9A 106.0 . . ?
C8A C9A H9A 106.0 . . ?
C10A C9A H9A 106.0 . . ?
C1 C10 C5 106.2(3) . . ?
C1 C10 C19 109.8(3) . . ?
C5 C10 C19 111.5(3) . . ?
C1 C10 C9 109.3(3) . . ?
C5 C10 C9 109.2(3) . . ?
C19 C10 C9 110.7(3) . . ?
C1A C10A C5A 107.0(3) . . ?
C1A C10A C19A 109.0(4) . . ?
C5A C10A C19A 111.9(3) . . ?
C1A C10A C9A 110.8(3) . . ?
C5A C10A C9A 107.9(3) . . ?
C19A C10A C9A 110.3(3) . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C17 C16 114.5(4) . . ?
C20 C17 C13 114.8(4) . . ?
C16 C17 C13 104.2(3) . . ?
C20 C17 H17 107.7 . . ?
C16 C17 H17 107.7 . . ?
C13 C17 H17 107.7 . . ?
C15 C16 C17 107.1(3) . . ?
C15 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
C14 C15 C16 103.6(3) . . ?
C14 C15 H15A 111.0 . . ?
C16 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
C16 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C8 C14 C15 120.2(3) . . ?
C8 C14 C13 114.4(3) . . ?
C15 C14 C13 102.7(3) . . ?
C8 C14 H14 106.1 . . ?
C15 C14 H14 106.1 . . ?
C13 C14 H14 106.1 . . ?
C12 C13 C18 110.9(4) . . ?
C12 C13 C14 107.6(3) . . ?
C18 C13 C14 112.0(3) . . ?
C12 C13 C17 115.7(3) . . ?
C18 C13 C17 109.7(3) . . ?
C14 C13 C17 100.6(3) . . ?
C13 C12 C11 111.4(3) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C9 C11 C12 112.8(3) . . ?
C9 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C9 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C10A C19A H19D 109.5 . . ?
C10A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C10A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16A C17A C20A 115.5(5) . . ?
C16A C17A C13A 103.9(5) . . ?
C20A C17A C13A 115.7(4) . . ?
C16A C17A H17A 107.1 . . ?
C20A C17A H17A 107.1 . . ?
C13A C17A H17A 107.1 . . ?
C17A C16A C15A 106.5(4) . . ?
C17A C16A H16C 110.4 . . ?
C15A C16A H16C 110.4 . . ?
C17A C16A H16D 110.4 . . ?
C15A C16A H16D 110.4 . . ?
H16C C16A H16D 108.6 . . ?
C16A C15A C14A 104.7(5) . . ?
C16A C15A H15C 110.8 . . ?
C14A C15A H15C 110.8 . . ?
C16A C15A H15D 110.8 . . ?
C14A C15A H15D 110.8 . . ?
H15C C15A H15D 108.9 . . ?
C8A C14A C13A 114.6(4) . . ?
C8A C14A C15A 120.3(5) . . ?
C13A C14A C15A 103.1(4) . . ?
C8A C14A H14A 105.9 . . ?
C13A C14A H14A 105.9 . . ?
C15A C14A H14A 105.9 . . ?
C12A C13A C14A 107.4(3) . . ?
C12A C13A C18A 110.1(4) . . ?
C14A C13A C18A 113.3(4) . . ?
C12A C13A C17A 116.3(4) . . ?
C14A C13A C17A 99.9(4) . . ?
C18A C13A C17A 109.6(4) . . ?
C13A C12A C11A 111.7(4) . . ?
C13A C12A H12C 109.3 . . ?
C11A C12A H12C 109.3 . . ?
C13A C12A H12D 109.3 . . ?
C11A C12A H12D 109.3 . . ?
H12C C12A H12D 108.0 . . ?
C9A C11A C12A 113.6(4) . . ?
C9A C11A H11C 108.8 . . ?
C12A C11A H11C 108.8 . . ?
C9A C11A H11D 108.8 . . ?
C12A C11A H11D 108.8 . . ?
H11C C11A H11D 107.7 . . ?
O20 C20 C21 118.8(4) . . ?
O20 C20 C17 121.8(4) . . ?
C21 C20 C17 119.4(4) . . ?
O20A C20A C21A 122.1(7) . . ?
O20A C20A C17A 119.7(7) . . ?
C21A C20A C17A 118.2(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
O22 C22 O3 124.2(4) . . ?
O22 C22 C23 124.9(4) . . ?
O3 C22 C23 110.8(4) . . ?
O22A C22A O3A 121.9(4) . . ?
O22A C22A C23A 124.4(4) . . ?
O3A C22A C23A 113.8(4) . . ?
C24 C23 C22 116.4(4) . . ?
C24 C23 H23A 108.2 . . ?
C22 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
C22 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C24A C23A C22A 114.7(4) . . ?
C24A C23A H23C 108.6 . . ?
C22A C23A H23C 108.6 . . ?
C24A C23A H23D 108.6 . . ?
C22A C23A H23D 108.6 . . ?
H23C C23A H23D 107.6 . . ?
C23 C24 C25 113.8(4) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C23A C24A C25A 117.1(4) . . ?
C23A C24A H24C 108.0 . . ?
C25A C24A H24C 108.0 . . ?
C23A C24A H24D 108.0 . . ?
C25A C24A H24D 108.0 . . ?
H24C C24A H24D 107.3 . . ?
O25 C25 N1 122.5(4) . . ?
O25 C25 C24 121.8(4) . . ?
N1 C25 C24 115.7(4) . . ?
O25A C25A N1A 123.0(4) . . ?
O25A C25A C24A 122.8(4) . . ?
N1A C25A C24A 114.2(4) . . ?
C28 C27 N1 127.0(3) . . ?
C28 C27 C26 120.3(3) . . ?
N1 C27 C26 112.7(3) . . ?
C28A C27A N1A 126.6(4) . . ?
C28A C27A C26A 120.8(3) . . ?
N1A C27A C26A 112.6(3) . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H27 119.9 . . ?
C29 C28 H27 119.9 . . ?
C27A C28A C29A 119.9(4) . . ?
C27A C28A H27A 120.1 . . ?
C29A C28A H27A 120.1 . . ?
C34A C29A C30A 115.4(3) . . ?
C34A C29A C28A 119.3(3) . . ?
C30A C29A C28A 125.3(4) . . ?
C34 C29 C30 115.0(3) . . ?
C34 C29 C28 120.2(3) . . ?
C30 C29 C28 124.8(3) . . ?
C31A C30A C29A 122.2(4) . . ?
C31A C30A H29A 118.9 . . ?
C29A C30A H29A 118.9 . . ?
C30 C31 C32 121.7(4) . . ?
C30 C31 H30 119.2 . . ?
C32 C31 H30 119.2 . . ?
C30A C31A C32A 122.0(4) . . ?
C30A C31A H30A 119.0 . . ?
C32A C31A H30A 119.0 . . ?
N2 C32 C33 122.4(4) . . ?
N2 C32 C31 121.2(4) . . ?
C33 C32 C31 116.3(4) . . ?
N2A C32A C33A 121.6(4) . . ?
N2A C32A C31A 121.9(3) . . ?
C33A C32A C31A 116.6(3) . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H32 119.9 . . ?
C32 C33 H32 119.9 . . ?
C34A C33A C32A 119.9(4) . . ?
C34A C33A H32A 120.1 . . ?
C32A C33A H32A 120.1 . . ?
C33 C34 O1 116.8(3) . . ?
C33 C34 C29 124.4(4) . . ?
O1 C34 C29 118.8(3) . . ?
C33A C34A O1A 115.9(3) . . ?
C33A C34A C29A 123.9(3) . . ?
O1A C34A C29A 120.2(3) . . ?
O2 C26 O1 117.5(3) . . ?
O2 C26 C27 124.4(4) . . ?
O1 C26 C27 118.1(3) . . ?
O2A C26A O1A 116.7(3) . . ?
O2A C26A C27A 125.2(3) . . ?
O1A C26A C27A 118.1(3) . . ?
N2 C35 C36 113.0(5) . . ?
N2 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
N2 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N2A C35A C36A 113.2(4) . . ?
N2A C35A H35C 108.9 . . ?
C36A C35A H35C 108.9 . . ?
N2A C35A H35D 108.9 . . ?
C36A C35A H35D 108.9 . . ?
H35C C35A H35D 107.7 . . ?
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 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C38A C37A N2A 112.4(5) . . ?
C38A C37A H37C 109.1 . . ?
N2A C37A H37C 109.1 . . ?
C38A C37A H37D 109.1 . . ?
N2A C37A H37D 109.1 . . ?
H37C C37A H37D 107.8 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C25 N1 C27 126.1(4) . . ?
C25 N1 H1B 117.0 . . ?
C27 N1 H1B 117.0 . . ?
C25A N1A C27A 127.6(4) . . ?
C25A N1A H1A1 116.2 . . ?
C27A N1A H1A1 116.2 . . ?
C32 N2 C37 121.5(4) . . ?
C32 N2 C35 122.9(4) . . ?
C37 N2 C35 115.6(4) . . ?
C32A N2A C35A 122.3(3) . . ?
C32A N2A C37A 122.6(4) . . ?
C35A N2A C37A 115.1(3) . . ?

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
C10 C1 C2 C3 -52.4(5) . . . . ?
C10A C1A C2A C3A -54.4(6) . . . . ?
C1 C2 C3 O3 174.3(3) . . . . ?
C1 C2 C3 C4 51.4(5) . . . . ?
C2 C3 O3 C22 167.2(4) . . . . ?
C4 C3 O3 C22 -71.4(5) . . . . ?
C1A C2A C3A O3A 174.5(4) . . . . ?
C1A C2A C3A C4A 53.6(6) . . . . ?
C2A C3A O3A C22A 140.0(5) . . . . ?
C4A C3A O3A C22A -97.1(6) . . . . ?
O3 C3 C4 C5 -170.9(3) . . . . ?
C2 C3 C4 C5 -55.2(4) . . . . ?
O3A C3A C4A C5A -175.6(4) . . . . ?
C2A C3A C4A C5A -55.4(6) . . . . ?
C3 C4 C5 C6 -169.8(3) . . . . ?
C3 C4 C5 C10 61.0(4) . . . . ?
C3A C4A C5A C6A -173.0(5) . . . . ?
C3A C4A C5A C10A 57.6(5) . . . . ?
C4 C5 C6 C7 175.3(3) . . . . ?
C10 C5 C6 C7 -55.7(4) . . . . ?
C4A C5A C6A C7A 173.6(5) . . . . ?
C10A C5A C6A C7A -56.5(6) . . . . ?
C5 C6 C7 C8 55.2(5) . . . . ?
C5A C6A C7A C8A 54.3(6) . . . . ?
C6 C7 C8 C14 -175.0(3) . . . . ?
C6 C7 C8 C9 -53.7(4) . . . . ?
C6A C7A C8A C14A -175.5(4) . . . . ?
C6A C7A C8A C9A -53.4(6) . . . . ?
C14 C8 C9 C11 -53.9(4) . . . . ?
C7 C8 C9 C11 -177.8(3) . . . . ?
C14 C8 C9 C10 177.5(3) . . . . ?
C7 C8 C9 C10 53.5(4) . . . . ?
C14A C8A C9A C11A -51.3(5) . . . . ?
C7A C8A C9A C11A -174.9(4) . . . . ?
C14A C8A C9A C10A 179.3(3) . . . . ?
C7A C8A C9A C10A 55.7(5) . . . . ?
C2 C1 C10 C5 54.4(4) . . . . ?
C2 C1 C10 C19 -66.2(4) . . . . ?
C2 C1 C10 C9 172.1(3) . . . . ?
C6 C5 C10 C1 171.6(3) . . . . ?
C4 C5 C10 C1 -59.2(4) . . . . ?
C6 C5 C10 C19 -68.8(4) . . . . ?
C4 C5 C10 C19 60.4(4) . . . . ?
C6 C5 C10 C9 53.9(4) . . . . ?
C4 C5 C10 C9 -176.9(3) . . . . ?
C11 C9 C10 C1 63.5(4) . . . . ?
C8 C9 C10 C1 -168.8(3) . . . . ?
C11 C9 C10 C5 179.3(3) . . . . ?
C8 C9 C10 C5 -53.0(4) . . . . ?
C11 C9 C10 C19 -57.6(4) . . . . ?
C8 C9 C10 C19 70.1(4) . . . . ?
C2A C1A C10A C5A 54.0(5) . . . . ?
C2A C1A C10A C19A -67.2(5) . . . . ?
C2A C1A C10A C9A 171.4(4) . . . . ?
C4A C5A C10A C1A -55.9(5) . . . . ?
C6A C5A C10A C1A 174.7(4) . . . . ?
C4A C5A C10A C19A 63.4(5) . . . . ?
C6A C5A C10A C19A -66.0(5) . . . . ?
C4A C5A C10A C9A -175.2(4) . . . . ?
C6A C5A C10A C9A 55.4(5) . . . . ?
C11A C9A C10A C1A 58.9(5) . . . . ?
C8A C9A C10A C1A -172.7(4) . . . . ?
C11A C9A C10A C5A 175.8(3) . . . . ?
C8A C9A C10A C5A -55.9(4) . . . . ?
C11A C9A C10A C19A -61.8(5) . . . . ?
C8A C9A C10A C19A 66.5(5) . . . . ?
C20 C17 C16 C15 140.2(4) . . . . ?
C13 C17 C16 C15 14.1(5) . . . . ?
C17 C16 C15 C14 14.9(5) . . . . ?
C7 C8 C14 C15 -55.6(5) . . . . ?
C9 C8 C14 C15 -178.3(3) . . . . ?
C7 C8 C14 C13 -178.7(3) . . . . ?
C9 C8 C14 C13 58.7(4) . . . . ?
C16 C15 C14 C8 -166.9(4) . . . . ?
C16 C15 C14 C13 -38.4(4) . . . . ?
C8 C14 C13 C12 -59.6(4) . . . . ?
C15 C14 C13 C12 168.4(3) . . . . ?
C8 C14 C13 C18 62.5(4) . . . . ?
C15 C14 C13 C18 -69.5(4) . . . . ?
C8 C14 C13 C17 179.0(3) . . . . ?
C15 C14 C13 C17 46.9(4) . . . . ?
C20 C17 C13 C12 81.4(5) . . . . ?
C16 C17 C13 C12 -152.6(4) . . . . ?
C20 C17 C13 C18 -44.9(5) . . . . ?
C16 C17 C13 C18 81.1(4) . . . . ?
C20 C17 C13 C14 -163.0(3) . . . . ?
C16 C17 C13 C14 -37.1(4) . . . . ?
C18 C13 C12 C11 -67.4(4) . . . . ?
C14 C13 C12 C11 55.4(5) . . . . ?
C17 C13 C12 C11 167.0(4) . . . . ?
C8 C9 C11 C12 54.2(5) . . . . ?
C10 C9 C11 C12 -176.9(3) . . . . ?
C13 C12 C11 C9 -55.7(5) . . . . ?
C20A C17A C16A C15A 150.9(5) . . . . ?
C13A C17A C16A C15A 23.1(6) . . . . ?
C17A C16A C15A C14A 5.1(7) . . . . ?
C9A C8A C14A C13A 58.3(5) . . . . ?
C7A C8A C14A C13A -179.1(4) . . . . ?
C9A C8A C14A C15A -178.0(4) . . . . ?
C7A C8A C14A C15A -55.3(6) . . . . ?
C16A C15A C14A C8A -161.3(5) . . . . ?
C16A C15A C14A C13A -32.2(6) . . . . ?
C8A C14A C13A C12A -60.2(5) . . . . ?
C15A C14A C13A C12A 167.3(4) . . . . ?
C8A C14A C13A C18A 61.6(5) . . . . ?
C15A C14A C13A C18A -70.9(5) . . . . ?
C8A C14A C13A C17A 178.1(4) . . . . ?
C15A C14A C13A C17A 45.6(5) . . . . ?
C16A C17A C13A C12A -157.6(5) . . . . ?
C20A C17A C13A C12A 74.8(6) . . . . ?
C16A C17A C13A C14A -42.5(5) . . . . ?
C20A C17A C13A C14A -170.1(5) . . . . ?
C16A C17A C13A C18A 76.7(5) . . . . ?
C20A C17A C13A C18A -51.0(7) . . . . ?
C14A C13A C12A C11A 55.4(5) . . . . ?
C18A C13A C12A C11A -68.3(5) . . . . ?
C17A C13A C12A C11A 166.2(4) . . . . ?
C8A C9A C11A C12A 50.8(5) . . . . ?
C10A C9A C11A C12A -180.0(3) . . . . ?
C13A C12A C11A C9A -53.9(5) . . . . ?
C16 C17 C20 O20 -9.0(7) . . . . ?
C13 C17 C20 O20 111.4(5) . . . . ?
C16 C17 C20 C21 169.5(4) . . . . ?
C13 C17 C20 C21 -70.1(5) . . . . ?
C16A C17A C20A O20A -14.1(9) . . . . ?
C13A C17A C20A O20A 107.5(7) . . . . ?
C16A C17A C20A C21A 168.0(6) . . . . ?
C13A C17A C20A C21A -70.4(7) . . . . ?
C3 O3 C22 O22 9.9(6) . . . . ?
C3 O3 C22 C23 -166.4(4) . . . . ?
C3A O3A C22A O22A 0.4(9) . . . . ?
C3A O3A C22A C23A -179.2(5) . . . . ?
O22 C22 C23 C24 27.4(7) . . . . ?
O3 C22 C23 C24 -156.3(4) . . . . ?
O22A C22A C23A C24A -28.5(10) . . . . ?
O3A C22A C23A C24A 151.1(6) . . . . ?
C22 C23 C24 C25 176.5(4) . . . . ?
C22A C23A C24A C25A 178.8(5) . . . . ?
C23 C24 C25 O25 -4.1(7) . . . . ?
C23 C24 C25 N1 176.5(4) . . . . ?
C23A C24A C25A O25A -13.9(9) . . . . ?
C23A C24A C25A N1A 166.6(6) . . . . ?
N1 C27 C28 C29 -179.5(4) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
N1A C27A C28A C29A 178.0(4) . . . . ?
C26A C27A C28A C29A -0.4(6) . . . . ?
C27A C28A C29A C34A 2.0(6) . . . . ?
C27A C28A C29A C30A -175.4(5) . . . . ?
C31 C30 C29 C34 1.6(7) . . . . ?
C31 C30 C29 C28 -179.3(5) . . . . ?
C27 C28 C29 C34 -1.0(6) . . . . ?
C27 C28 C29 C30 -180.0(4) . . . . ?
C34A C29A C30A C31A 2.4(7) . . . . ?
C28A C29A C30A C31A 179.9(5) . . . . ?
C29 C30 C31 C32 -1.2(9) . . . . ?
C29A C30A C31A C32A -0.1(8) . . . . ?
C30 C31 C32 N2 179.8(5) . . . . ?
C30 C31 C32 C33 -0.5(8) . . . . ?
C30A C31A C32A N2A 178.1(5) . . . . ?
C30A C31A C32A C33A -1.4(7) . . . . ?
N2 C32 C33 C34 -178.6(4) . . . . ?
C31 C32 C33 C34 1.7(7) . . . . ?
N2A C32A C33A C34A -178.9(4) . . . . ?
C31A C32A C33A C34A 0.6(6) . . . . ?
C32 C33 C34 O1 178.6(4) . . . . ?
C32 C33 C34 C29 -1.3(7) . . . . ?
C26 O1 C34 C33 -178.4(4) . . . . ?
C26 O1 C34 C29 1.5(6) . . . . ?
C30 C29 C34 C33 -0.3(6) . . . . ?
C28 C29 C34 C33 -179.5(4) . . . . ?
C30 C29 C34 O1 179.7(4) . . . . ?
C28 C29 C34 O1 0.6(6) . . . . ?
C32A C33A C34A O1A -178.6(4) . . . . ?
C32A C33A C34A C29A 1.9(6) . . . . ?
C26A O1A C34A C33A 177.6(3) . . . . ?
C26A O1A C34A C29A -2.8(5) . . . . ?
C30A C29A C34A C33A -3.2(6) . . . . ?
C28A C29A C34A C33A 179.1(4) . . . . ?
C30A C29A C34A O1A 177.2(4) . . . . ?
C28A C29A C34A O1A -0.5(6) . . . . ?
C34 O1 C26 O2 176.6(4) . . . . ?
C34 O1 C26 C27 -3.2(6) . . . . ?
C28 C27 C26 O2 -177.0(4) . . . . ?
N1 C27 C26 O2 1.8(6) . . . . ?
C28 C27 C26 O1 2.8(6) . . . . ?
N1 C27 C26 O1 -178.3(4) . . . . ?
C34A O1A C26A O2A -175.0(4) . . . . ?
C34A O1A C26A C27A 4.4(5) . . . . ?
C28A C27A C26A O2A 176.6(4) . . . . ?
N1A C27A C26A O2A -2.0(6) . . . . ?
C28A C27A C26A O1A -2.8(6) . . . . ?
N1A C27A C26A O1A 178.6(3) . . . . ?
O25 C25 N1 C27 0.6(7) . . . . ?
C24 C25 N1 C27 -180.0(4) . . . . ?
C28 C27 N1 C25 12.2(7) . . . . ?
C26 C27 N1 C25 -166.5(4) . . . . ?
O25A C25A N1A C27A 5.1(8) . . . . ?
C24A C25A N1A C27A -175.4(4) . . . . ?
C28A C27A N1A C25A -12.1(7) . . . . ?
C26A C27A N1A C25A 166.4(4) . . . . ?
C33 C32 N2 C37 -178.6(5) . . . . ?
C31 C32 N2 C37 1.1(8) . . . . ?
C33 C32 N2 C35 2.9(8) . . . . ?
C31 C32 N2 C35 -177.4(5) . . . . ?
C38 C37 N2 C32 -80.7(7) . . . . ?
C38 C37 N2 C35 98.0(6) . . . . ?
C36 C35 N2 C32 -92.8(6) . . . . ?
C36 C35 N2 C37 88.6(7) . . . . ?
C33A C32A N2A C35A -3.1(7) . . . . ?
C31A C32A N2A C35A 177.4(4) . . . . ?
C33A C32A N2A C37A 173.5(4) . . . . ?
C31A C32A N2A C37A -6.0(7) . . . . ?
C36A C35A N2A C32A 88.6(5) . . . . ?
C36A C35A N2A C37A -88.2(5) . . . . ?
C38A C37A N2A C32A 90.4(6) . . . . ?
C38A C37A N2A C35A -92.8(6) . . . . ?

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
C38 H38C O20 0.96 2.64 3.307(8) 127.1 1_754 yes
C4 H4A O22 0.97 2.64 3.134(5) 111.6 . yes
C24 H24B O22A 0.97 2.63 3.259(6) 122.7 . yes
C35A H35D O20A 0.97 2.44 3.394(7) 168.2 1_356 yes
C38A H38D O20 0.96 2.55 3.328(8) 138.3 2_446 yes
N1 H1B O22A 0.86 2.33 3.129(5) 153.9 . yes
N1A H1A1 O22 0.86 2.29 3.110(5) 158.4 . yes

_refine_diff_density_max         0.227
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_rsclau41_0m
_database_code_depnum_ccdc_archive 'CCDC 2325002'
loop_
_audit_author_name
_audit_author_address
'Claudia Mireya Ramirez Lozano'
;Centro de Investigacion y Estudios Avanzados del Instituto Politecnico Nacional 
Mexico
;
_audit_update_record             
;
2024-01-11 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H54 N2 O6'
_chemical_formula_sum            'C74.18 H106.96 Cl3 N4 O13.40'
_chemical_formula_weight         1375.49

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   8.0067(18)
_cell_length_b                   10.661(2)
_cell_length_c                   23.119(5)
_cell_angle_alpha                79.169(6)
_cell_angle_beta                 85.466(6)
_cell_angle_gamma                85.116(6)
_cell_volume                     1927.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    7641
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      20.33

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             738
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.390
_exptl_absorpt_coefficient_mu    0.180
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed x-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34535
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         20.858
_diffrn_reflns_theta_full        20.858
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7959
_reflns_number_gt                5555
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.975

_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       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1928P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.029(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2115 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(7)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         7959
_refine_ls_number_parameters     885
_refine_ls_number_restraints     704
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2616
_refine_ls_wR_factor_gt          0.2278
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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
O2W O 0.8479(15) 0.6940(12) 0.3773(6) 0.137(4) Uani 1 1 d . . . . .
Cl1 Cl 0.8743(11) 0.0582(7) 0.5911(3) 0.205(3) Uani 1 1 d . U . . .
O3 O 0.3878(15) 0.3329(10) 0.5929(4) 0.112(3) Uani 1 1 d D U . . .
H3A H 0.478(16) 0.301(12) 0.619(5) 0.167 Uiso 1 1 calc DR U . . .
Cl2 Cl 1.0139(12) 0.1148(8) 0.6902(5) 0.225(4) Uani 1 1 d . U . . .
O1A O 1.0400(12) -0.3474(9) 1.0741(4) 0.097(3) Uani 1 1 d . U . . .
O2A O 1.0853(15) -0.1465(10) 1.0430(6) 0.134(5) Uani 1 1 d . U . . .
O24A O 0.5636(13) -0.1177(9) 0.9424(4) 0.093(3) Uani 1 1 d . U . . .
O7A O 0.0874(13) 0.4718(9) 0.6276(4) 0.094(3) Uani 1 1 d . U . . .
H7AA H 0.08(3) 0.409(17) 0.650(6) 0.141 Uiso 1 1 calc R U . . .
O12A O 0.6386(13) 0.3849(10) 0.6671(5) 0.105(4) Uani 1 1 d . U . . .
H7A H 0.59(3) 0.35(2) 0.669(10) 0.158 Uiso 1 1 calc R U . . .
O1 O 0.0299(11) 1.3358(8) -0.0534(4) 0.088(3) Uani 1 1 d . U . . .
O24 O 0.5091(14) 1.1247(11) 0.0770(5) 0.127(4) Uani 1 1 d . U . . .
O2 O 0.0102(16) 1.1296(10) -0.0255(7) 0.151(5) Uani 1 1 d . U . . .
N2 N 0.057(2) 1.7786(11) -0.1260(6) 0.110(4) Uani 1 1 d . U . . .
N1A N 0.8068(13) -0.0928(9) 0.9835(4) 0.077(3) Uani 1 1 d . U . . .
H1 H 0.876539 -0.037370 0.986000 0.093 Uiso 1 1 calc R U . . .
Cl3 Cl 0.6883(11) 0.0241(7) 0.7028(4) 0.206(3) Uani 1 1 d . U . . .
O3A O 0.3292(14) 0.6478(10) 0.4287(4) 0.112(3) Uani 1 1 d D U . . .
H3AA H 0.222(8) 0.611(17) 0.428(6) 0.168 Uiso 1 1 calc DR U . . .
N1 N 0.2916(14) 1.0852(9) 0.0322(5) 0.082(3) Uani 1 1 d . U . . .
H8 H 0.230158 1.026129 0.027337 0.099 Uiso 1 1 calc R U . . .
C38 C 0.831(3) 0.1161(18) 0.6564(9) 0.141(7) Uani 1 1 d . U . . .
H1A H 0.782278 0.204502 0.647195 0.169 Uiso 1 1 calc R U . . .
N2A N 0.9726(18) -0.7899(11) 1.1496(7) 0.121(4) Uani 1 1 d . U . . .
C34A C 0.850(9) -0.904(6) 1.170(3) 0.120(4) Uani 0.415(12) 1 d . U P A 1
H3AJ H 0.805204 -0.925094 1.135837 0.144 Uiso 0.415(12) 1 calc R U P A 1
H3AB H 0.914487 -0.979430 1.189524 0.144 Uiso 0.415(12) 1 calc R U P A 1
C35A C 0.708(6) -0.871(3) 1.212(2) 0.120(4) Uani 0.415(12) 1 d . U P A 1
H2A H 0.645051 -0.794832 1.193450 0.180 Uiso 0.415(12) 1 calc R U P A 1
H2B H 0.750708 -0.856201 1.247262 0.180 Uiso 0.415(12) 1 calc R U P A 1
H2C H 0.635258 -0.940245 1.221061 0.180 Uiso 0.415(12) 1 calc R U P A 1
C36A C 1.163(7) -0.793(4) 1.174(3) 0.120(4) Uani 0.415(12) 1 d . U P A 1
H4A H 1.242208 -0.827263 1.145808 0.144 Uiso 0.415(12) 1 calc R U P A 1
H4AB H 1.188092 -0.704686 1.172169 0.144 Uiso 0.415(12) 1 calc R U P A 1
C37A C 1.195(6) -0.855(4) 1.226(2) 0.120(4) Uani 0.415(12) 1 d . U P A 1
H73A H 1.184609 -0.944288 1.227431 0.180 Uiso 0.415(12) 1 calc R U P A 1
H73B H 1.117838 -0.823984 1.254587 0.180 Uiso 0.415(12) 1 calc R U P A 1
H73C H 1.308006 -0.841719 1.233632 0.180 Uiso 0.415(12) 1 calc R U P A 1
C34B C 0.880(9) -0.894(6) 1.154(2) 0.120(4) Uani 0.415(12) 1 d . U P A 2
H3AC H 0.957330 -0.969809 1.155908 0.144 Uiso 0.415(12) 1 calc R U P A 2
H3AD H 0.824560 -0.885384 1.116928 0.144 Uiso 0.415(12) 1 calc R U P A 2
C35B C 0.739(7) -0.921(3) 1.207(3) 0.120(4) Uani 0.415(12) 1 d . U P A 2
H2D H 0.636553 -0.871589 1.196230 0.180 Uiso 0.415(12) 1 calc R U P A 2
H2E H 0.777012 -0.896228 1.241421 0.180 Uiso 0.415(12) 1 calc R U P A 2
H2F H 0.719862 -1.010178 1.215455 0.180 Uiso 0.415(12) 1 calc R U P A 2
C36B C 1.138(7) -0.835(4) 1.169(2) 0.120(4) Uani 0.415(12) 1 d . U P A 2
H4AC H 1.159974 -0.927125 1.172871 0.144 Uiso 0.415(12) 1 calc R U P A 2
H4AD H 1.227504 -0.791094 1.144638 0.144 Uiso 0.415(12) 1 calc R U P A 2
C37B C 1.104(7) -0.795(4) 1.222(2) 0.120(4) Uani 0.415(12) 1 d . U P A 2
H73D H 1.095614 -0.868655 1.252905 0.180 Uiso 0.415(12) 1 calc R U P A 2
H73E H 0.999232 -0.743882 1.220913 0.180 Uiso 0.415(12) 1 calc R U P A 2
H73F H 1.192175 -0.745676 1.228748 0.180 Uiso 0.415(12) 1 calc R U P A 2
C31A C 0.914(2) -0.6732(12) 1.1198(6) 0.088(4) Uani 1 1 d . U . . .
C32A C 1.0040(17) -0.5655(12) 1.1122(6) 0.084(4) Uani 1 1 d . U . . .
H6 H 1.106131 -0.570065 1.129290 0.101 Uiso 1 1 calc R U . . .
C33A C 0.9442(16) -0.4532(11) 1.0799(5) 0.072(3) Uani 1 1 d . U . . .
C28A C 0.7997(18) -0.4384(11) 1.0518(6) 0.084(4) Uani 1 1 d . U . . .
C27A C 0.7455(18) -0.3182(12) 1.0187(7) 0.092(4) Uani 1 1 d . U . . .
H9 H 0.644426 -0.308494 1.000522 0.110 Uiso 1 1 calc R U . . .
C26A C 0.8415(16) -0.2172(11) 1.0136(5) 0.072(3) Uani 1 1 d . U . . .
C24A C 0.6699(19) -0.0499(14) 0.9496(5) 0.079(3) Uani 1 1 d . U . . .
C23A C 0.6717(18) 0.0920(11) 0.9223(6) 0.085(4) Uani 1 1 d . U . . .
H12A H 0.622400 0.142088 0.951088 0.102 Uiso 1 1 calc R U . . .
H12B H 0.787461 0.113366 0.913303 0.102 Uiso 1 1 calc R U . . .
O12 O 0.5726(11) 0.6220(9) 0.3400(4) 0.088(2) Uani 1 1 d D U . . .
H12C H 0.6889(18) 0.634(11) 0.347(6) 0.132 Uiso 1 1 calc DR U . . .
O7 O 0.0610(12) 0.4901(10) 0.4193(5) 0.102(3) Uani 1 1 d D U . . .
H7B H -0.052(8) 0.493(12) 0.439(7) 0.154 Uiso 1 1 calc DR U . . .
C22A C 0.5804(15) 0.1288(11) 0.8680(5) 0.067(3) Uani 1 1 d . U . . .
H13A H 0.463693 0.110630 0.877312 0.081 Uiso 1 1 calc R U . . .
H13B H 0.626833 0.076333 0.839759 0.081 Uiso 1 1 calc R U . . .
C20A C 0.5880(13) 0.2695(11) 0.8393(5) 0.068(3) Uani 1 1 d . U . . .
H14 H 0.549163 0.321195 0.869254 0.082 Uiso 1 1 calc R U . . .
C17A C 0.4723(13) 0.3061(10) 0.7885(5) 0.062(3) Uani 1 1 d . U . . .
H15 H 0.505127 0.248315 0.760605 0.074 Uiso 1 1 calc R U . . .
C14A C 0.3010(12) 0.4472(10) 0.7221(5) 0.060(3) Uani 1 1 d . U . . .
H16 H 0.321441 0.386246 0.694987 0.072 Uiso 1 1 calc R U . . .
C8A C 0.2455(13) 0.5778(10) 0.6845(5) 0.059(3) Uani 1 1 d . U . . .
H17 H 0.230910 0.640679 0.710773 0.071 Uiso 1 1 calc R U . . .
C10A C 0.3388(14) 0.7545(10) 0.5993(5) 0.069(3) Uani 1 1 d . U . . .
C5A C 0.1715(15) 0.7518(10) 0.5727(5) 0.070(3) Uani 1 1 d . U . . .
H19 H 0.135556 0.840853 0.556637 0.084 Uiso 1 1 calc R U . . .
C4A C 0.1844(16) 0.6797(12) 0.5214(6) 0.081(3) Uani 1 1 d . U . . .
H20A H 0.207872 0.589173 0.536353 0.098 Uiso 1 1 calc R U . . .
H20B H 0.077094 0.690231 0.503659 0.098 Uiso 1 1 calc R U . . .
C30A C 0.765(2) -0.6624(13) 1.0917(8) 0.110(5) Uani 1 1 d . U . . .
H22 H 0.704460 -0.733950 1.094257 0.131 Uiso 1 1 calc R U . . .
C29A C 0.707(2) -0.5463(15) 1.0599(8) 0.123(6) Uani 1 1 d . U . . .
H23 H 0.603434 -0.539750 1.043568 0.148 Uiso 1 1 calc R U . . .
C25A C 0.9954(18) -0.2339(12) 1.0435(6) 0.079(4) Uani 1 1 d . U . . .
C21A C 0.7734(16) 0.2973(16) 0.8197(7) 0.109(5) Uani 1 1 d . U . . .
H25A H 0.779614 0.386821 0.803879 0.163 Uiso 1 1 calc R U . . .
H25B H 0.814366 0.248137 0.790102 0.163 Uiso 1 1 calc R U . . .
H25C H 0.840902 0.274052 0.853168 0.163 Uiso 1 1 calc R U . . .
C15A C 0.1774(13) 0.3889(11) 0.7716(5) 0.065(3) Uani 1 1 d . U . . .
H26A H 0.128076 0.452945 0.793826 0.079 Uiso 1 1 calc R U . . .
H26B H 0.088322 0.351740 0.755883 0.079 Uiso 1 1 calc R U . . .
C16A C 0.2846(13) 0.2860(11) 0.8100(5) 0.069(3) Uani 1 1 d . U . . .
H27A H 0.256441 0.201501 0.805993 0.083 Uiso 1 1 calc R U . . .
H27B H 0.265524 0.294022 0.851179 0.083 Uiso 1 1 calc R U . . .
C1A C 0.4711(16) 0.7939(12) 0.5491(6) 0.079(4) Uani 1 1 d . U . . .
H28A H 0.445721 0.882948 0.531617 0.095 Uiso 1 1 calc R U . . .
H28B H 0.580035 0.787477 0.565456 0.095 Uiso 1 1 calc R U . . .
C2A C 0.4816(17) 0.7151(12) 0.5015(6) 0.083(4) Uani 1 1 d . U . . .
H29A H 0.567243 0.745478 0.471275 0.099 Uiso 1 1 calc R U . . .
H29B H 0.513160 0.626491 0.517994 0.099 Uiso 1 1 calc R U . . .
C6A C 0.0333(14) 0.7017(12) 0.6192(5) 0.076(3) Uani 1 1 d . U . . .
H30A H 0.002963 0.765277 0.643863 0.091 Uiso 1 1 calc R U . . .
H30B H -0.065394 0.692011 0.599044 0.091 Uiso 1 1 calc R U . . .
C19A C 0.3223(18) 0.8574(12) 0.6386(6) 0.090(4) Uani 1 1 d . U . . .
H31A H 0.421615 0.851569 0.659977 0.135 Uiso 1 1 calc R U . . .
H31B H 0.226187 0.843876 0.666030 0.135 Uiso 1 1 calc R U . . .
H31C H 0.308836 0.940725 0.614384 0.135 Uiso 1 1 calc R U . . .
C11A C 0.5590(13) 0.6102(12) 0.6645(5) 0.078(3) Uani 1 1 d . U . . .
H32A H 0.647017 0.625999 0.633246 0.093 Uiso 1 1 calc R U . . .
H32B H 0.558668 0.675981 0.688354 0.093 Uiso 1 1 calc R U . . .
C12A C 0.5991(13) 0.4798(12) 0.7029(5) 0.071(3) Uani 1 1 d . U . . .
H33 H 0.701752 0.486940 0.722140 0.085 Uiso 1 1 calc R U . . .
C18A C 0.4549(16) 0.5398(11) 0.7941(6) 0.079(3) Uani 1 1 d . U . . .
H34A H 0.415243 0.623348 0.774563 0.118 Uiso 1 1 calc R U . . .
H34B H 0.564525 0.543791 0.807540 0.118 Uiso 1 1 calc R U . . .
H34C H 0.379000 0.511162 0.827332 0.118 Uiso 1 1 calc R U . . .
C35 C 0.283(3) 1.8953(16) -0.1849(8) 0.130(6) Uani 1 1 d . U . . .
H35A H 0.331060 1.976720 -0.193021 0.194 Uiso 1 1 calc R U . . .
H35B H 0.239100 1.879517 -0.220177 0.194 Uiso 1 1 calc R U . . .
H35C H 0.367617 1.829064 -0.171860 0.194 Uiso 1 1 calc R U . . .
C34 C 0.148(3) 1.8963(13) -0.1392(8) 0.113(5) Uani 1 1 d . U . . .
H36A H 0.068363 1.968561 -0.151330 0.135 Uiso 1 1 calc R U . . .
H36B H 0.194354 1.908988 -0.103399 0.135 Uiso 1 1 calc R U . . .
C31 C 0.1198(19) 1.6671(12) -0.0952(6) 0.083(4) Uani 1 1 d . U . . .
C32 C 0.0413(18) 1.5536(12) -0.0882(6) 0.083(4) Uani 1 1 d . U . . .
H39 H -0.059543 1.552608 -0.105448 0.099 Uiso 1 1 calc R U . . .
C33 C 0.1110(17) 1.4433(11) -0.0562(5) 0.071(3) Uani 1 1 d . U . . .
C28 C 0.255(2) 1.4384(12) -0.0300(7) 0.092(4) Uani 1 1 d . U . . .
C27 C 0.318(2) 1.3147(14) 0.0034(7) 0.112(5) Uani 1 1 d . U . . .
H42 H 0.414310 1.309963 0.024067 0.135 Uiso 1 1 calc R U . . .
C26 C 0.2414(16) 1.2119(11) 0.0041(5) 0.071(3) Uani 1 1 d . U . . .
C24 C 0.422(2) 1.0471(14) 0.0650(6) 0.087(4) Uani 1 1 d . U . . .
C23 C 0.4523(19) 0.9098(13) 0.0870(6) 0.094(4) Uani 1 1 d . U . . .
H45A H 0.568401 0.884670 0.076594 0.113 Uiso 1 1 calc R U . . .
H45B H 0.382247 0.864189 0.066885 0.113 Uiso 1 1 calc R U . . .
C22 C 0.420(3) 0.8685(14) 0.1511(6) 0.117(5) Uani 1 1 d . U . . .
H46A H 0.299906 0.879871 0.160605 0.141 Uiso 1 1 calc R U . . .
H46B H 0.474458 0.924167 0.171258 0.141 Uiso 1 1 calc R U . . .
C20 C 0.478(2) 0.7314(14) 0.1751(6) 0.095(4) Uani 1 1 d . U . . .
H47 H 0.461740 0.679020 0.145760 0.114 Uiso 1 1 calc R U . . .
C17 C 0.3786(18) 0.6797(11) 0.2319(5) 0.081(4) Uani 1 1 d . U . . .
H48 H 0.386338 0.738337 0.259376 0.098 Uiso 1 1 calc R U . . .
C13 C 0.4188(17) 0.5425(12) 0.2654(5) 0.081(3) Uani 1 1 d . U . . .
C12 C 0.5702(16) 0.5204(13) 0.3054(5) 0.078(3) Uani 1 1 d . U . . .
H50 H 0.673840 0.520863 0.279841 0.094 Uiso 1 1 calc R U . . .
C11 C 0.5657(15) 0.3908(13) 0.3447(6) 0.082(4) Uani 1 1 d . U . . .
H51A H 0.656834 0.381089 0.370803 0.098 Uiso 1 1 calc R U . . .
H51B H 0.587485 0.326134 0.320085 0.098 Uiso 1 1 calc R U . . .
C9 C 0.4016(16) 0.3634(12) 0.3827(5) 0.077(3) Uani 1 1 d . U . . .
H52 H 0.390370 0.422886 0.410599 0.093 Uiso 1 1 calc R U . . .
C10 C 0.4035(19) 0.2261(12) 0.4207(5) 0.086(4) Uani 1 1 d . U . . .
C5 C 0.2380(17) 0.2163(12) 0.4617(6) 0.087(4) Uani 1 1 d . U . . .
H54 H 0.230898 0.125782 0.479489 0.105 Uiso 1 1 calc R U . . .
C4 C 0.2364(18) 0.2888(13) 0.5116(6) 0.088(4) Uani 1 1 d . U . . .
H55A H 0.137074 0.270273 0.537605 0.106 Uiso 1 1 calc R U . . .
H55B H 0.228608 0.379873 0.495547 0.106 Uiso 1 1 calc R U . . .
C3 C 0.3919(19) 0.2566(13) 0.5477(6) 0.093(4) Uani 1 1 d . U . . .
H56 H 0.394429 0.166070 0.566447 0.112 Uiso 1 1 calc R U . . .
C36 C -0.101(3) 1.7884(16) -0.1529(9) 0.132(7) Uani 1 1 d . U . . .
H57A H -0.180825 1.739797 -0.125546 0.159 Uiso 1 1 calc R U . . .
H57B H -0.144981 1.877262 -0.159668 0.159 Uiso 1 1 calc R U . . .
C37 C -0.090(3) 1.7422(17) -0.2083(9) 0.131(6) Uani 1 1 d . U . . .
H58A H -0.199831 1.749214 -0.223232 0.197 Uiso 1 1 calc R U . . .
H58B H -0.047144 1.654201 -0.202055 0.197 Uiso 1 1 calc R U . . .
H58C H -0.016307 1.792600 -0.236338 0.197 Uiso 1 1 calc R U . . .
C25 C 0.0902(18) 1.2182(14) -0.0240(6) 0.086(4) Uani 1 1 d . U . . .
C21 C 0.662(3) 0.7232(16) 0.1849(7) 0.126(6) Uani 1 1 d . U . . .
H60A H 0.706447 0.635802 0.188211 0.189 Uiso 1 1 calc R U . . .
H60B H 0.677360 0.753161 0.220656 0.189 Uiso 1 1 calc R U . . .
H60C H 0.719381 0.775185 0.152272 0.189 Uiso 1 1 calc R U . . .
C18 C 0.447(2) 0.4485(13) 0.2226(6) 0.100(4) Uani 1 1 d . U . . .
H61A H 0.429414 0.363574 0.243525 0.150 Uiso 1 1 calc R U . . .
H61B H 0.560485 0.451003 0.205430 0.150 Uiso 1 1 calc R U . . .
H61C H 0.370242 0.471931 0.191980 0.150 Uiso 1 1 calc R U . . .
C14 C 0.2566(16) 0.5259(13) 0.3062(6) 0.083(4) Uani 1 1 d . U . . .
H62 H 0.252365 0.588807 0.332382 0.099 Uiso 1 1 calc R U . . .
C15 C 0.118(2) 0.5674(16) 0.2636(6) 0.105(5) Uani 1 1 d . U . . .
H63A H 0.014670 0.594998 0.283898 0.126 Uiso 1 1 calc R U . . .
H63B H 0.096538 0.498526 0.243709 0.126 Uiso 1 1 calc R U . . .
C16 C 0.192(2) 0.6802(16) 0.2197(7) 0.106(4) Uani 1 1 d . U . . .
H64A H 0.132514 0.760601 0.225345 0.128 Uiso 1 1 calc R U . . .
H64B H 0.181464 0.669632 0.179371 0.128 Uiso 1 1 calc R U . . .
C8 C 0.2493(17) 0.3963(13) 0.3444(6) 0.087(4) Uani 1 1 d . U . . .
H65 H 0.249272 0.332346 0.318954 0.104 Uiso 1 1 calc R U . . .
C7 C 0.0792(16) 0.3903(17) 0.3866(7) 0.101(5) Uani 1 1 d . U . . .
H66 H -0.016576 0.398675 0.361926 0.121 Uiso 1 1 calc R U . . .
C6 C 0.0814(19) 0.2575(16) 0.4277(7) 0.109(5) Uani 1 1 d . U . . .
H67A H -0.014809 0.257484 0.455997 0.131 Uiso 1 1 calc R U . . .
H67B H 0.067035 0.193625 0.404035 0.131 Uiso 1 1 calc R U . . .
C1 C 0.5565(18) 0.1963(13) 0.4598(6) 0.090(4) Uani 1 1 d . U . . .
H68A H 0.561512 0.106498 0.478120 0.108 Uiso 1 1 calc R U . . .
H68B H 0.658818 0.211280 0.434967 0.108 Uiso 1 1 calc R U . . .
C2 C 0.5480(18) 0.2781(12) 0.5084(6) 0.086(4) Uani 1 1 d . U . . .
H69A H 0.645637 0.255590 0.531526 0.104 Uiso 1 1 calc R U . . .
H69B H 0.548994 0.367967 0.490426 0.104 Uiso 1 1 calc R U . . .
C19 C 0.414(2) 0.1199(15) 0.3813(8) 0.120(5) Uani 1 1 d . U . . .
H70A H 0.425001 0.036868 0.405951 0.180 Uiso 1 1 calc R U . . .
H70B H 0.508950 0.130740 0.353404 0.180 Uiso 1 1 calc R U . . .
H70C H 0.312958 0.127345 0.360556 0.180 Uiso 1 1 calc R U . . .
C29 C 0.333(3) 1.5521(14) -0.0369(8) 0.136(7) Uani 1 1 d . U . . .
H71 H 0.433794 1.551784 -0.019329 0.163 Uiso 1 1 calc R U . . .
C30 C 0.269(3) 1.6618(14) -0.0679(7) 0.114(5) Uani 1 1 d . U . . .
H72 H 0.325429 1.735830 -0.071127 0.137 Uiso 1 1 calc R U . . .
C13A C 0.4645(12) 0.4476(10) 0.7518(5) 0.060(3) Uani 1 1 d . U . . .
C9A C 0.3887(14) 0.6206(11) 0.6368(5) 0.067(3) Uani 1 1 d . U . . .
H75 H 0.398146 0.559313 0.609751 0.081 Uiso 1 1 calc R U . . .
C7A C 0.0808(15) 0.5762(11) 0.6581(6) 0.072(3) Uani 1 1 d . U . . .
H76 H -0.005902 0.561793 0.690497 0.087 Uiso 1 1 calc R U . . .
C3A C 0.3174(16) 0.7240(12) 0.4750(5) 0.078(3) Uani 1 1 d . U . . .
H77 H 0.288528 0.813613 0.457656 0.093 Uiso 1 1 calc R U . . .
O1W O 0.854(2) 0.465(2) 0.5500(10) 0.089(7) Uani 0.415(12) 1 d . . P . .


_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
Cl1 C38 1.74(2) . ?
O3 C3 1.437(16) . ?
O3 H3A 0.9800(17) . ?
Cl2 C38 1.71(2) . ?
O1A C25A 1.318(14) . ?
O1A C33A 1.398(15) . ?
O2A C25A 1.222(15) . ?
O24A C24A 1.204(16) . ?
O7A C7A 1.420(14) . ?
O7A H7AA 0.8(2) . ?
O12A C12A 1.424(16) . ?
O12A H7A 0.5(3) . ?
O1 C33 1.353(14) . ?
O1 C25 1.376(16) . ?
O24 C24 1.209(16) . ?
O2 C25 1.193(15) . ?
N2 C31 1.344(17) . ?
N2 C36 1.45(3) . ?
N2 C34 1.47(2) . ?
N1A C26A 1.393(15) . ?
N1A C24A 1.393(17) . ?
N1A H1 0.8600 . ?
Cl3 C38 1.74(2) . ?
O3A C3A 1.453(15) . ?
O3A H3AA 0.9800(17) . ?
N1 C24 1.328(17) . ?
N1 C26 1.424(15) . ?
N1 H8 0.8600 . ?
C38 H1A 0.9800 . ?
N2A C34B 1.38(6) . ?
N2A C31A 1.369(17) . ?
N2A C36B 1.45(5) . ?
N2A C34A 1.61(6) . ?
N2A C36A 1.66(5) . ?
C34A C35A 1.49(8) . ?
C34A H3AJ 0.9700 . ?
C34A H3AB 0.9700 . ?
C35A H2A 0.9600 . ?
C35A H2B 0.9600 . ?
C35A H2C 0.9600 . ?
C36A C37A 1.29(7) . ?
C36A H4A 0.9700 . ?
C36A H4AB 0.9700 . ?
C37A H73A 0.9600 . ?
C37A H73B 0.9600 . ?
C37A H73C 0.9600 . ?
C34B C35B 1.61(8) . ?
C34B H3AC 0.9700 . ?
C34B H3AD 0.9700 . ?
C35B H2D 0.9600 . ?
C35B H2E 0.9600 . ?
C35B H2F 0.9600 . ?
C36B C37B 1.37(7) . ?
C36B H4AC 0.9700 . ?
C36B H4AD 0.9700 . ?
C37B H73D 0.9600 . ?
C37B H73E 0.9600 . ?
C37B H73F 0.9600 . ?
C31A C30A 1.384(19) . ?
C31A C32A 1.385(19) . ?
C32A C33A 1.357(16) . ?
C32A H6 0.9300 . ?
C33A C28A 1.354(17) . ?
C28A C29A 1.397(19) . ?
C28A C27A 1.416(17) . ?
C27A C26A 1.357(17) . ?
C27A H9 0.9300 . ?
C26A C25A 1.442(17) . ?
C24A C23A 1.527(18) . ?
C23A C22A 1.475(17) . ?
C23A H12A 0.9700 . ?
C23A H12B 0.9700 . ?
O12 C12 1.464(16) . ?
O12 H12C 0.9800(16) . ?
O7 C7 1.407(19) . ?
O7 H7B 0.9800(17) . ?
C22A C20A 1.526(16) . ?
C22A H13A 0.9700 . ?
C22A H13B 0.9700 . ?
C20A C17A 1.525(16) . ?
C20A C21A 1.554(17) . ?
C20A H14 0.9800 . ?
C17A C16A 1.565(15) . ?
C17A C13A 1.584(15) . ?
C17A H15 0.9800 . ?
C14A C15A 1.527(15) . ?
C14A C13A 1.526(15) . ?
C14A C8A 1.546(14) . ?
C14A H16 0.9800 . ?
C8A C7A 1.499(16) . ?
C8A C9A 1.562(15) . ?
C8A H17 0.9800 . ?
C10A C5A 1.523(17) . ?
C10A C19A 1.541(17) . ?
C10A C1A 1.531(16) . ?
C10A C9A 1.563(15) . ?
C5A C4A 1.523(17) . ?
C5A C6A 1.536(17) . ?
C5A H19 0.9800 . ?
C4A C3A 1.490(17) . ?
C4A H20A 0.9700 . ?
C4A H20B 0.9700 . ?
C30A C29A 1.379(19) . ?
C30A H22 0.9300 . ?
C29A H23 0.9300 . ?
C21A H25A 0.9600 . ?
C21A H25B 0.9600 . ?
C21A H25C 0.9600 . ?
C15A C16A 1.524(16) . ?
C15A H26A 0.9700 . ?
C15A H26B 0.9700 . ?
C16A H27A 0.9700 . ?
C16A H27B 0.9700 . ?
C1A C2A 1.497(18) . ?
C1A H28A 0.9700 . ?
C1A H28B 0.9700 . ?
C2A C3A 1.482(18) . ?
C2A H29A 0.9700 . ?
C2A H29B 0.9700 . ?
C6A C7A 1.502(16) . ?
C6A H30A 0.9700 . ?
C6A H30B 0.9700 . ?
C19A H31A 0.9600 . ?
C19A H31B 0.9600 . ?
C19A H31C 0.9600 . ?
C11A C12A 1.526(16) . ?
C11A C9A 1.539(16) . ?
C11A H32A 0.9700 . ?
C11A H32B 0.9700 . ?
C12A C13A 1.510(15) . ?
C12A H33 0.9800 . ?
C18A C13A 1.507(16) . ?
C18A H34A 0.9600 . ?
C18A H34B 0.9600 . ?
C18A H34C 0.9600 . ?
C35 C34 1.45(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H36A 0.9700 . ?
C34 H36B 0.9700 . ?
C31 C30 1.39(2) . ?
C31 C32 1.387(18) . ?
C32 C33 1.367(17) . ?
C32 H39 0.9300 . ?
C33 C28 1.335(17) . ?
C28 C29 1.39(2) . ?
C28 C27 1.47(2) . ?
C27 C26 1.299(18) . ?
C27 H42 0.9300 . ?
C26 C25 1.409(18) . ?
C24 C23 1.463(18) . ?
C23 C22 1.47(2) . ?
C23 H45A 0.9700 . ?
C23 H45B 0.9700 . ?
C22 C20 1.511(19) . ?
C22 H46A 0.9700 . ?
C22 H46B 0.9700 . ?
C20 C21 1.50(2) . ?
C20 C17 1.517(19) . ?
C20 H47 0.9800 . ?
C17 C13 1.541(17) . ?
C17 C16 1.54(2) . ?
C17 H48 0.9800 . ?
C13 C18 1.527(18) . ?
C13 C14 1.547(19) . ?
C13 C12 1.559(17) . ?
C12 C11 1.505(17) . ?
C12 H50 0.9800 . ?
C11 C9 1.540(18) . ?
C11 H51A 0.9700 . ?
C11 H51B 0.9700 . ?
C9 C8 1.542(18) . ?
C9 C10 1.558(18) . ?
C9 H52 0.9800 . ?
C10 C1 1.556(19) . ?
C10 C5 1.567(19) . ?
C10 C19 1.57(2) . ?
C5 C4 1.502(18) . ?
C5 C6 1.52(2) . ?
C5 H54 0.9800 . ?
C4 C3 1.533(19) . ?
C4 H55A 0.9700 . ?
C4 H55B 0.9700 . ?
C3 C2 1.493(19) . ?
C3 H56 0.9800 . ?
C36 C37 1.45(3) . ?
C36 H57A 0.9700 . ?
C36 H57B 0.9700 . ?
C37 H58A 0.9600 . ?
C37 H58B 0.9600 . ?
C37 H58C 0.9600 . ?
C21 H60A 0.9600 . ?
C21 H60B 0.9600 . ?
C21 H60C 0.9600 . ?
C18 H61A 0.9600 . ?
C18 H61B 0.9600 . ?
C18 H61C 0.9600 . ?
C14 C8 1.496(18) . ?
C14 C15 1.524(18) . ?
C14 H62 0.9800 . ?
C15 C16 1.55(2) . ?
C15 H63A 0.9700 . ?
C15 H63B 0.9700 . ?
C16 H64A 0.9700 . ?
C16 H64B 0.9700 . ?
C8 C7 1.61(2) . ?
C8 H65 0.9800 . ?
C7 C6 1.55(2) . ?
C7 H66 0.9800 . ?
C6 H67A 0.9700 . ?
C6 H67B 0.9700 . ?
C1 C2 1.540(19) . ?
C1 H68A 0.9700 . ?
C1 H68B 0.9700 . ?
C2 H69A 0.9700 . ?
C2 H69B 0.9700 . ?
C19 H70A 0.9600 . ?
C19 H70B 0.9600 . ?
C19 H70C 0.9600 . ?
C29 C30 1.34(2) . ?
C29 H71 0.9300 . ?
C30 H72 0.9300 . ?
C9A H75 0.9800 . ?
C7A H76 0.9800 . ?
C3A H77 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 O3 H3A 109.5 . . ?
C25A O1A C33A 123.3(10) . . ?
C7A O7A H7AA 109.5 . . ?
C12A O12A H7A 109.5 . . ?
C33 O1 C25 122.3(10) . . ?
C31 N2 C36 121.3(14) . . ?
C31 N2 C34 123.9(16) . . ?
C36 N2 C34 114.6(14) . . ?
C26A N1A C24A 126.2(11) . . ?
C26A N1A H1 116.9 . . ?
C24A N1A H1 116.9 . . ?
C3A O3A H3AA 109.5 . . ?
C24 N1 C26 127.9(11) . . ?
C24 N1 H8 116.0 . . ?
C26 N1 H8 116.0 . . ?
Cl2 C38 Cl1 109.3(12) . . ?
Cl2 C38 Cl3 110.3(11) . . ?
Cl1 C38 Cl3 110.6(13) . . ?
Cl2 C38 H1A 108.9 . . ?
Cl1 C38 H1A 108.9 . . ?
Cl3 C38 H1A 108.9 . . ?
C34B N2A C31A 120(3) . . ?
C34B N2A C36B 108(3) . . ?
C31A N2A C36B 131(2) . . ?
C31A N2A C34A 121(3) . . ?
C31A N2A C36A 114.7(17) . . ?
C34A N2A C36A 123(3) . . ?
C35A C34A N2A 113(5) . . ?
C35A C34A H3AJ 109.0 . . ?
N2A C34A H3AJ 109.0 . . ?
C35A C34A H3AB 109.0 . . ?
N2A C34A H3AB 109.0 . . ?
H3AJ C34A H3AB 107.8 . . ?
C34A C35A H2A 109.5 . . ?
C34A C35A H2B 109.5 . . ?
H2A C35A H2B 109.5 . . ?
C34A C35A H2C 109.5 . . ?
H2A C35A H2C 109.5 . . ?
H2B C35A H2C 109.5 . . ?
C37A C36A N2A 120(4) . . ?
C37A C36A H4A 107.3 . . ?
N2A C36A H4A 107.3 . . ?
C37A C36A H4AB 107.2 . . ?
N2A C36A H4AB 107.3 . . ?
H4A C36A H4AB 106.9 . . ?
C36A C37A H73A 109.5 . . ?
C36A C37A H73B 109.5 . . ?
H73A C37A H73B 109.5 . . ?
C36A C37A H73C 109.5 . . ?
H73A C37A H73C 109.5 . . ?
H73B C37A H73C 109.5 . . ?
N2A C34B C35B 118(5) . . ?
N2A C34B H3AC 107.8 . . ?
C35B C34B H3AC 107.8 . . ?
N2A C34B H3AD 107.8 . . ?
C35B C34B H3AD 107.8 . . ?
H3AC C34B H3AD 107.1 . . ?
C34B C35B H2D 109.5 . . ?
C34B C35B H2E 109.5 . . ?
H2D C35B H2E 109.5 . . ?
C34B C35B H2F 109.5 . . ?
H2D C35B H2F 109.5 . . ?
H2E C35B H2F 109.5 . . ?
C37B C36B N2A 92(4) . . ?
C37B C36B H4AC 113.2 . . ?
N2A C36B H4AC 113.2 . . ?
C37B C36B H4AD 113.2 . . ?
N2A C36B H4AD 113.2 . . ?
H4AC C36B H4AD 110.6 . . ?
C36B C37B H73D 109.5 . . ?
C36B C37B H73E 109.5 . . ?
H73D C37B H73E 109.5 . . ?
C36B C37B H73F 109.5 . . ?
H73D C37B H73F 109.5 . . ?
H73E C37B H73F 109.5 . . ?
N2A C31A C30A 119.8(13) . . ?
N2A C31A C32A 122.4(13) . . ?
C30A C31A C32A 117.5(12) . . ?
C33A C32A C31A 120.3(12) . . ?
C33A C32A H6 119.8 . . ?
C31A C32A H6 119.8 . . ?
C32A C33A C28A 124.0(12) . . ?
C32A C33A O1A 117.9(11) . . ?
C28A C33A O1A 118.1(11) . . ?
C33A C28A C29A 115.9(12) . . ?
C33A C28A C27A 120.8(11) . . ?
C29A C28A C27A 123.3(13) . . ?
C26A C27A C28A 119.8(12) . . ?
C26A C27A H9 120.1 . . ?
C28A C27A H9 120.1 . . ?
C27A C26A N1A 127.4(12) . . ?
C27A C26A C25A 119.0(11) . . ?
N1A C26A C25A 113.6(11) . . ?
O24A C24A N1A 123.5(12) . . ?
O24A C24A C23A 124.2(12) . . ?
N1A C24A C23A 112.3(13) . . ?
C22A C23A C24A 114.0(11) . . ?
C22A C23A H12A 108.8 . . ?
C24A C23A H12A 108.8 . . ?
C22A C23A H12B 108.8 . . ?
C24A C23A H12B 108.8 . . ?
H12A C23A H12B 107.7 . . ?
C12 O12 H12C 109.5 . . ?
C7 O7 H7B 109.5 . . ?
C23A C22A C20A 114.0(10) . . ?
C23A C22A H13A 108.8 . . ?
C20A C22A H13A 108.7 . . ?
C23A C22A H13B 108.8 . . ?
C20A C22A H13B 108.8 . . ?
H13A C22A H13B 107.6 . . ?
C22A C20A C17A 111.6(9) . . ?
C22A C20A C21A 109.2(10) . . ?
C17A C20A C21A 112.5(9) . . ?
C22A C20A H14 107.8 . . ?
C17A C20A H14 107.8 . . ?
C21A C20A H14 107.8 . . ?
C20A C17A C16A 111.6(9) . . ?
C20A C17A C13A 119.7(9) . . ?
C16A C17A C13A 103.3(8) . . ?
C20A C17A H15 107.2 . . ?
C16A C17A H15 107.2 . . ?
C13A C17A H15 107.2 . . ?
C15A C14A C13A 104.8(8) . . ?
C15A C14A C8A 117.3(8) . . ?
C13A C14A C8A 113.8(8) . . ?
C15A C14A H16 106.7 . . ?
C13A C14A H16 106.7 . . ?
C8A C14A H16 106.7 . . ?
C7A C8A C14A 112.7(8) . . ?
C7A C8A C9A 112.3(9) . . ?
C14A C8A C9A 109.3(8) . . ?
C7A C8A H17 107.4 . . ?
C14A C8A H17 107.4 . . ?
C9A C8A H17 107.4 . . ?
C5A C10A C19A 108.9(10) . . ?
C5A C10A C1A 108.4(10) . . ?
C19A C10A C1A 107.8(10) . . ?
C5A C10A C9A 110.0(9) . . ?
C19A C10A C9A 110.0(10) . . ?
C1A C10A C9A 111.6(9) . . ?
C4A C5A C10A 113.3(10) . . ?
C4A C5A C6A 110.9(9) . . ?
C10A C5A C6A 112.6(10) . . ?
C4A C5A H19 106.5 . . ?
C10A C5A H19 106.5 . . ?
C6A C5A H19 106.5 . . ?
C3A C4A C5A 113.2(10) . . ?
C3A C4A H20A 108.9 . . ?
C5A C4A H20A 108.9 . . ?
C3A C4A H20B 108.9 . . ?
C5A C4A H20B 108.9 . . ?
H20A C4A H20B 107.7 . . ?
C31A C30A C29A 120.6(13) . . ?
C31A C30A H22 119.7 . . ?
C29A C30A H22 119.7 . . ?
C30A C29A C28A 121.6(13) . . ?
C30A C29A H23 119.2 . . ?
C28A C29A H23 119.2 . . ?
O2A C25A O1A 118.0(11) . . ?
O2A C25A C26A 123.0(11) . . ?
O1A C25A C26A 118.9(12) . . ?
C20A C21A H25A 109.5 . . ?
C20A C21A H25B 109.5 . . ?
H25A C21A H25B 109.5 . . ?
C20A C21A H25C 109.5 . . ?
H25A C21A H25C 109.5 . . ?
H25B C21A H25C 109.5 . . ?
C16A C15A C14A 104.1(8) . . ?
C16A C15A H26A 110.9 . . ?
C14A C15A H26A 110.9 . . ?
C16A C15A H26B 110.9 . . ?
C14A C15A H26B 110.9 . . ?
H26A C15A H26B 109.0 . . ?
C15A C16A C17A 107.0(8) . . ?
C15A C16A H27A 110.3 . . ?
C17A C16A H27A 110.3 . . ?
C15A C16A H27B 110.3 . . ?
C17A C16A H27B 110.3 . . ?
H27A C16A H27B 108.6 . . ?
C2A C1A C10A 114.1(10) . . ?
C2A C1A H28A 108.7 . . ?
C10A C1A H28A 108.7 . . ?
C2A C1A H28B 108.7 . . ?
C10A C1A H28B 108.7 . . ?
H28A C1A H28B 107.6 . . ?
C3A C2A C1A 110.2(11) . . ?
C3A C2A H29A 109.6 . . ?
C1A C2A H29A 109.6 . . ?
C3A C2A H29B 109.6 . . ?
C1A C2A H29B 109.6 . . ?
H29A C2A H29B 108.1 . . ?
C7A C6A C5A 114.6(9) . . ?
C7A C6A H30A 108.6 . . ?
C5A C6A H30A 108.6 . . ?
C7A C6A H30B 108.6 . . ?
C5A C6A H30B 108.6 . . ?
H30A C6A H30B 107.6 . . ?
C10A C19A H31A 109.5 . . ?
C10A C19A H31B 109.5 . . ?
H31A C19A H31B 109.5 . . ?
C10A C19A H31C 109.5 . . ?
H31A C19A H31C 109.5 . . ?
H31B C19A H31C 109.5 . . ?
C12A C11A C9A 113.1(9) . . ?
C12A C11A H32A 109.0 . . ?
C9A C11A H32A 109.0 . . ?
C12A C11A H32B 109.0 . . ?
C9A C11A H32B 109.0 . . ?
H32A C11A H32B 107.8 . . ?
O12A C12A C13A 115.0(10) . . ?
O12A C12A C11A 110.4(10) . . ?
C13A C12A C11A 111.7(9) . . ?
O12A C12A H33 106.4 . . ?
C13A C12A H33 106.4 . . ?
C11A C12A H33 106.4 . . ?
C13A C18A H34A 109.5 . . ?
C13A C18A H34B 109.5 . . ?
H34A C18A H34B 109.5 . . ?
C13A C18A H34C 109.5 . . ?
H34A C18A H34C 109.5 . . ?
H34B C18A H34C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35 C34 N2 114.1(14) . . ?
C35 C34 H36A 108.7 . . ?
N2 C34 H36A 108.7 . . ?
C35 C34 H36B 108.7 . . ?
N2 C34 H36B 108.7 . . ?
H36A C34 H36B 107.6 . . ?
N2 C31 C30 120.0(14) . . ?
N2 C31 C32 123.4(15) . . ?
C30 C31 C32 116.6(12) . . ?
C33 C32 C31 120.5(14) . . ?
C33 C32 H39 119.7 . . ?
C31 C32 H39 119.7 . . ?
C28 C33 O1 120.3(11) . . ?
C28 C33 C32 122.7(12) . . ?
O1 C33 C32 116.9(12) . . ?
C33 C28 C29 116.8(12) . . ?
C33 C28 C27 118.2(12) . . ?
C29 C28 C27 125.0(14) . . ?
C26 C27 C28 120.4(13) . . ?
C26 C27 H42 119.8 . . ?
C28 C27 H42 119.8 . . ?
C27 C26 C25 120.7(12) . . ?
C27 C26 N1 126.8(12) . . ?
C25 C26 N1 112.5(11) . . ?
O24 C24 N1 120.4(13) . . ?
O24 C24 C23 121.8(14) . . ?
N1 C24 C23 117.8(14) . . ?
C24 C23 C22 115.5(13) . . ?
C24 C23 H45A 108.4 . . ?
C22 C23 H45A 108.4 . . ?
C24 C23 H45B 108.4 . . ?
C22 C23 H45B 108.4 . . ?
H45A C23 H45B 107.5 . . ?
C23 C22 C20 115.2(13) . . ?
C23 C22 H46A 108.5 . . ?
C20 C22 H46A 108.5 . . ?
C23 C22 H46B 108.5 . . ?
C20 C22 H46B 108.5 . . ?
H46A C22 H46B 107.5 . . ?
C21 C20 C17 110.6(12) . . ?
C21 C20 C22 109.6(14) . . ?
C17 C20 C22 111.3(12) . . ?
C21 C20 H47 108.4 . . ?
C17 C20 H47 108.4 . . ?
C22 C20 H47 108.4 . . ?
C20 C17 C13 120.7(11) . . ?
C20 C17 C16 109.6(11) . . ?
C13 C17 C16 103.2(11) . . ?
C20 C17 H48 107.6 . . ?
C13 C17 H48 107.6 . . ?
C16 C17 H48 107.6 . . ?
C18 C13 C14 114.3(11) . . ?
C18 C13 C17 110.7(10) . . ?
C14 C13 C17 99.4(10) . . ?
C18 C13 C12 107.6(11) . . ?
C14 C13 C12 107.5(9) . . ?
C17 C13 C12 117.3(11) . . ?
O12 C12 C11 111.3(10) . . ?
O12 C12 C13 111.9(10) . . ?
C11 C12 C13 109.5(11) . . ?
O12 C12 H50 108.0 . . ?
C11 C12 H50 108.0 . . ?
C13 C12 H50 108.0 . . ?
C12 C11 C9 116.4(10) . . ?
C12 C11 H51A 108.2 . . ?
C9 C11 H51A 108.2 . . ?
C12 C11 H51B 108.2 . . ?
C9 C11 H51B 108.2 . . ?
H51A C11 H51B 107.3 . . ?
C8 C9 C11 110.3(10) . . ?
C8 C9 C10 113.1(10) . . ?
C11 C9 C10 113.7(10) . . ?
C8 C9 H52 106.4 . . ?
C11 C9 H52 106.4 . . ?
C10 C9 H52 106.4 . . ?
C1 C10 C9 112.0(10) . . ?
C1 C10 C5 108.7(10) . . ?
C9 C10 C5 108.2(11) . . ?
C1 C10 C19 106.8(12) . . ?
C9 C10 C19 112.0(10) . . ?
C5 C10 C19 109.1(11) . . ?
C4 C5 C6 109.6(12) . . ?
C4 C5 C10 113.4(11) . . ?
C6 C5 C10 112.5(11) . . ?
C4 C5 H54 107.0 . . ?
C6 C5 H54 107.0 . . ?
C10 C5 H54 107.0 . . ?
C5 C4 C3 113.6(12) . . ?
C5 C4 H55A 108.8 . . ?
C3 C4 H55A 108.8 . . ?
C5 C4 H55B 108.8 . . ?
C3 C4 H55B 108.8 . . ?
H55A C4 H55B 107.7 . . ?
O3 C3 C2 109.2(12) . . ?
O3 C3 C4 111.3(11) . . ?
C2 C3 C4 110.3(11) . . ?
O3 C3 H56 108.7 . . ?
C2 C3 H56 108.7 . . ?
C4 C3 H56 108.7 . . ?
C37 C36 N2 113.7(16) . . ?
C37 C36 H57A 108.8 . . ?
N2 C36 H57A 108.8 . . ?
C37 C36 H57B 108.8 . . ?
N2 C36 H57B 108.8 . . ?
H57A C36 H57B 107.7 . . ?
C36 C37 H58A 109.5 . . ?
C36 C37 H58B 109.5 . . ?
H58A C37 H58B 109.5 . . ?
C36 C37 H58C 109.5 . . ?
H58A C37 H58C 109.5 . . ?
H58B C37 H58C 109.5 . . ?
O2 C25 O1 116.5(12) . . ?
O2 C25 C26 125.6(13) . . ?
O1 C25 C26 117.9(12) . . ?
C20 C21 H60A 109.5 . . ?
C20 C21 H60B 109.5 . . ?
H60A C21 H60B 109.5 . . ?
C20 C21 H60C 109.5 . . ?
H60A C21 H60C 109.5 . . ?
H60B C21 H60C 109.5 . . ?
C13 C18 H61A 109.5 . . ?
C13 C18 H61B 109.5 . . ?
H61A C18 H61B 109.5 . . ?
C13 C18 H61C 109.5 . . ?
H61A C18 H61C 109.5 . . ?
H61B C18 H61C 109.5 . . ?
C8 C14 C15 116.8(12) . . ?
C8 C14 C13 113.9(11) . . ?
C15 C14 C13 102.9(11) . . ?
C8 C14 H62 107.6 . . ?
C15 C14 H62 107.6 . . ?
C13 C14 H62 107.6 . . ?
C14 C15 C16 102.8(12) . . ?
C14 C15 H63A 111.2 . . ?
C16 C15 H63A 111.2 . . ?
C14 C15 H63B 111.2 . . ?
C16 C15 H63B 111.2 . . ?
H63A C15 H63B 109.1 . . ?
C15 C16 C17 107.1(11) . . ?
C15 C16 H64A 110.3 . . ?
C17 C16 H64A 110.3 . . ?
C15 C16 H64B 110.3 . . ?
C17 C16 H64B 110.3 . . ?
H64A C16 H64B 108.6 . . ?
C14 C8 C9 111.5(10) . . ?
C14 C8 C7 110.0(11) . . ?
C9 C8 C7 109.1(11) . . ?
C14 C8 H65 108.7 . . ?
C9 C8 H65 108.7 . . ?
C7 C8 H65 108.7 . . ?
O7 C7 C6 111.3(12) . . ?
O7 C7 C8 111.7(11) . . ?
C6 C7 C8 108.3(12) . . ?
O7 C7 H66 108.4 . . ?
C6 C7 H66 108.4 . . ?
C8 C7 H66 108.4 . . ?
C5 C6 C7 116.4(11) . . ?
C5 C6 H67A 108.2 . . ?
C7 C6 H67A 108.2 . . ?
C5 C6 H67B 108.2 . . ?
C7 C6 H67B 108.2 . . ?
H67A C6 H67B 107.3 . . ?
C2 C1 C10 112.9(11) . . ?
C2 C1 H68A 109.0 . . ?
C10 C1 H68A 109.0 . . ?
C2 C1 H68B 109.0 . . ?
C10 C1 H68B 109.0 . . ?
H68A C1 H68B 107.8 . . ?
C3 C2 C1 110.3(12) . . ?
C3 C2 H69A 109.6 . . ?
C1 C2 H69A 109.6 . . ?
C3 C2 H69B 109.6 . . ?
C1 C2 H69B 109.6 . . ?
H69A C2 H69B 108.1 . . ?
C10 C19 H70A 109.5 . . ?
C10 C19 H70B 109.5 . . ?
H70A C19 H70B 109.5 . . ?
C10 C19 H70C 109.5 . . ?
H70A C19 H70C 109.5 . . ?
H70B C19 H70C 109.5 . . ?
C30 C29 C28 122.3(15) . . ?
C30 C29 H71 118.9 . . ?
C28 C29 H71 118.9 . . ?
C29 C30 C31 121.1(13) . . ?
C29 C30 H72 119.5 . . ?
C31 C30 H72 119.5 . . ?
C18A C13A C12A 111.1(9) . . ?
C18A C13A C14A 113.3(9) . . ?
C12A C13A C14A 106.7(9) . . ?
C18A C13A C17A 108.6(9) . . ?
C12A C13A C17A 117.5(8) . . ?
C14A C13A C17A 99.3(8) . . ?
C11A C9A C8A 111.1(9) . . ?
C11A C9A C10A 114.9(9) . . ?
C8A C9A C10A 110.6(8) . . ?
C11A C9A H75 106.6 . . ?
C8A C9A H75 106.6 . . ?
C10A C9A H75 106.6 . . ?
O7A C7A C8A 109.4(9) . . ?
O7A C7A C6A 112.1(10) . . ?
C8A C7A C6A 111.9(9) . . ?
O7A C7A H76 107.8 . . ?
C8A C7A H76 107.8 . . ?
C6A C7A H76 107.8 . . ?
O3A C3A C2A 109.8(11) . . ?
O3A C3A C4A 110.7(10) . . ?
C2A C3A C4A 110.0(10) . . ?
O3A C3A H77 108.8 . . ?
C2A C3A H77 108.8 . . ?
C4A C3A H77 108.8 . . ?

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
C31A N2A C34A C35A -60(5) . . . . ?
C36A N2A C34A C35A 106(5) . . . . ?
C31A N2A C36A C37A 138(4) . . . . ?
C34A N2A C36A C37A -29(7) . . . . ?
C31A N2A C34B C35B -88(5) . . . . ?
C36B N2A C34B C35B 105(5) . . . . ?
C34B N2A C36B C37B -105(4) . . . . ?
C31A N2A C36B C37B 89(4) . . . . ?
C34B N2A C31A C30A -3(4) . . . . ?
C36B N2A C31A C30A 162(3) . . . . ?
C34A N2A C31A C30A -19(4) . . . . ?
C36A N2A C31A C30A 173(3) . . . . ?
C34B N2A C31A C32A -177(3) . . . . ?
C36B N2A C31A C32A -13(4) . . . . ?
C34A N2A C31A C32A 166(3) . . . . ?
C36A N2A C31A C32A -2(3) . . . . ?
N2A C31A C32A C33A 176.8(13) . . . . ?
C30A C31A C32A C33A 2(2) . . . . ?
C31A C32A C33A C28A -2(2) . . . . ?
C31A C32A C33A O1A 179.5(13) . . . . ?
C25A O1A C33A C32A 179.4(12) . . . . ?
C25A O1A C33A C28A 1.0(18) . . . . ?
C32A C33A C28A C29A 3(2) . . . . ?
O1A C33A C28A C29A -178.8(14) . . . . ?
C32A C33A C28A C27A -179.8(13) . . . . ?
O1A C33A C28A C27A -1.4(19) . . . . ?
C33A C28A C27A C26A 2(2) . . . . ?
C29A C28A C27A C26A 179.0(16) . . . . ?
C28A C27A C26A N1A -179.3(12) . . . . ?
C28A C27A C26A C25A -2(2) . . . . ?
C24A N1A C26A C27A -4.0(19) . . . . ?
C24A N1A C26A C25A 178.2(11) . . . . ?
C26A N1A C24A O24A -0.2(19) . . . . ?
C26A N1A C24A C23A -179.4(12) . . . . ?
O24A C24A C23A C22A -24.5(19) . . . . ?
N1A C24A C23A C22A 154.7(11) . . . . ?
C24A C23A C22A C20A -177.7(10) . . . . ?
C23A C22A C20A C17A -172.2(10) . . . . ?
C23A C22A C20A C21A 62.8(15) . . . . ?
C22A C20A C17A C16A 60.7(12) . . . . ?
C21A C20A C17A C16A -176.2(11) . . . . ?
C22A C20A C17A C13A -178.6(9) . . . . ?
C21A C20A C17A C13A -55.5(14) . . . . ?
C15A C14A C8A C7A -54.6(13) . . . . ?
C13A C14A C8A C7A -177.5(10) . . . . ?
C15A C14A C8A C9A 179.9(9) . . . . ?
C13A C14A C8A C9A 57.0(11) . . . . ?
C19A C10A C5A C4A 165.1(10) . . . . ?
C1A C10A C5A C4A 48.1(12) . . . . ?
C9A C10A C5A C4A -74.3(12) . . . . ?
C19A C10A C5A C6A -68.1(12) . . . . ?
C1A C10A C5A C6A 174.9(9) . . . . ?
C9A C10A C5A C6A 52.6(12) . . . . ?
C10A C5A C4A C3A -52.0(13) . . . . ?
C6A C5A C4A C3A -179.7(10) . . . . ?
N2A C31A C30A C29A -178.0(17) . . . . ?
C32A C31A C30A C29A -3(2) . . . . ?
C31A C30A C29A C28A 4(3) . . . . ?
C33A C28A C29A C30A -4(2) . . . . ?
C27A C28A C29A C30A 178.9(16) . . . . ?
C33A O1A C25A O2A 177.4(13) . . . . ?
C33A O1A C25A C26A -0.8(19) . . . . ?
C27A C26A C25A O2A -177.0(15) . . . . ?
N1A C26A C25A O2A 1.0(19) . . . . ?
C27A C26A C25A O1A 1.1(19) . . . . ?
N1A C26A C25A O1A 179.1(11) . . . . ?
C13A C14A C15A C16A -36.7(11) . . . . ?
C8A C14A C15A C16A -164.1(9) . . . . ?
C14A C15A C16A C17A 10.8(12) . . . . ?
C20A C17A C16A C15A 147.3(10) . . . . ?
C13A C17A C16A C15A 17.4(12) . . . . ?
C5A C10A C1A C2A -52.8(13) . . . . ?
C19A C10A C1A C2A -170.5(10) . . . . ?
C9A C10A C1A C2A 68.6(13) . . . . ?
C10A C1A C2A C3A 59.1(13) . . . . ?
C4A C5A C6A C7A 76.8(13) . . . . ?
C10A C5A C6A C7A -51.3(13) . . . . ?
C9A C11A C12A O12A 72.0(12) . . . . ?
C9A C11A C12A C13A -57.3(14) . . . . ?
C31 N2 C34 C35 75(2) . . . . ?
C36 N2 C34 C35 -100.4(19) . . . . ?
C36 N2 C31 C30 -177.4(15) . . . . ?
C34 N2 C31 C30 8(2) . . . . ?
C36 N2 C31 C32 2(2) . . . . ?
C34 N2 C31 C32 -173.0(14) . . . . ?
N2 C31 C32 C33 -179.8(12) . . . . ?
C30 C31 C32 C33 -0.6(19) . . . . ?
C25 O1 C33 C28 0.0(18) . . . . ?
C25 O1 C33 C32 178.1(11) . . . . ?
C31 C32 C33 C28 0.5(19) . . . . ?
C31 C32 C33 O1 -177.6(11) . . . . ?
O1 C33 C28 C29 177.7(15) . . . . ?
C32 C33 C28 C29 0(2) . . . . ?
O1 C33 C28 C27 -2(2) . . . . ?
C32 C33 C28 C27 179.9(13) . . . . ?
C33 C28 C27 C26 4(2) . . . . ?
C29 C28 C27 C26 -175.6(18) . . . . ?
C28 C27 C26 C25 -4(2) . . . . ?
C28 C27 C26 N1 177.1(14) . . . . ?
C24 N1 C26 C27 3(2) . . . . ?
C24 N1 C26 C25 -176.1(13) . . . . ?
C26 N1 C24 O24 4(2) . . . . ?
C26 N1 C24 C23 -177.2(12) . . . . ?
O24 C24 C23 C22 68(2) . . . . ?
N1 C24 C23 C22 -110.2(16) . . . . ?
C24 C23 C22 C20 -170.2(15) . . . . ?
C23 C22 C20 C21 82.3(19) . . . . ?
C23 C22 C20 C17 -155.1(15) . . . . ?
C21 C20 C17 C13 -56.5(18) . . . . ?
C22 C20 C17 C13 -178.6(14) . . . . ?
C21 C20 C17 C16 -176.0(13) . . . . ?
C22 C20 C17 C16 62.0(17) . . . . ?
C20 C17 C13 C18 -43.7(17) . . . . ?
C16 C17 C13 C18 78.9(13) . . . . ?
C20 C17 C13 C14 -164.3(13) . . . . ?
C16 C17 C13 C14 -41.7(12) . . . . ?
C20 C17 C13 C12 80.3(16) . . . . ?
C16 C17 C13 C12 -157.1(11) . . . . ?
C18 C13 C12 O12 168.6(10) . . . . ?
C14 C13 C12 O12 -67.8(13) . . . . ?
C17 C13 C12 O12 43.1(14) . . . . ?
C18 C13 C12 C11 -67.4(13) . . . . ?
C14 C13 C12 C11 56.1(14) . . . . ?
C17 C13 C12 C11 167.0(11) . . . . ?
O12 C12 C11 C9 69.6(14) . . . . ?
C13 C12 C11 C9 -54.7(15) . . . . ?
C12 C11 C9 C8 49.9(15) . . . . ?
C12 C11 C9 C10 178.1(11) . . . . ?
C8 C9 C10 C1 -178.9(11) . . . . ?
C11 C9 C10 C1 54.3(14) . . . . ?
C8 C9 C10 C5 -59.1(14) . . . . ?
C11 C9 C10 C5 174.1(11) . . . . ?
C8 C9 C10 C19 61.2(15) . . . . ?
C11 C9 C10 C19 -65.6(15) . . . . ?
C1 C10 C5 C4 48.9(14) . . . . ?
C9 C10 C5 C4 -73.0(13) . . . . ?
C19 C10 C5 C4 165.0(12) . . . . ?
C1 C10 C5 C6 174.0(11) . . . . ?
C9 C10 C5 C6 52.1(14) . . . . ?
C19 C10 C5 C6 -69.9(14) . . . . ?
C6 C5 C4 C3 -178.5(11) . . . . ?
C10 C5 C4 C3 -51.8(15) . . . . ?
C5 C4 C3 O3 177.2(10) . . . . ?
C5 C4 C3 C2 55.9(15) . . . . ?
C31 N2 C36 C37 -79.8(19) . . . . ?
C34 N2 C36 C37 95.6(17) . . . . ?
C33 O1 C25 O2 -178.4(14) . . . . ?
C33 O1 C25 C26 0.3(18) . . . . ?
C27 C26 C25 O2 -179.7(18) . . . . ?
N1 C26 C25 O2 -1(2) . . . . ?
C27 C26 C25 O1 2(2) . . . . ?
N1 C26 C25 O1 -179.2(11) . . . . ?
C18 C13 C14 C8 59.3(14) . . . . ?
C17 C13 C14 C8 177.2(10) . . . . ?
C12 C13 C14 C8 -60.0(14) . . . . ?
C18 C13 C14 C15 -68.2(14) . . . . ?
C17 C13 C14 C15 49.8(13) . . . . ?
C12 C13 C14 C15 172.5(11) . . . . ?
C8 C14 C15 C16 -163.1(12) . . . . ?
C13 C14 C15 C16 -37.5(14) . . . . ?
C14 C15 C16 C17 11.0(15) . . . . ?
C20 C17 C16 C15 149.4(12) . . . . ?
C13 C17 C16 C15 19.6(14) . . . . ?
C15 C14 C8 C9 176.8(12) . . . . ?
C13 C14 C8 C9 56.9(14) . . . . ?
C15 C14 C8 C7 -62.0(15) . . . . ?
C13 C14 C8 C7 178.1(11) . . . . ?
C11 C9 C8 C14 -48.4(14) . . . . ?
C10 C9 C8 C14 -177.0(11) . . . . ?
C11 C9 C8 C7 -170.2(11) . . . . ?
C10 C9 C8 C7 61.3(14) . . . . ?
C14 C8 C7 O7 -53.8(14) . . . . ?
C9 C8 C7 O7 68.9(14) . . . . ?
C14 C8 C7 C6 -176.8(11) . . . . ?
C9 C8 C7 C6 -54.2(15) . . . . ?
C4 C5 C6 C7 74.9(16) . . . . ?
C10 C5 C6 C7 -52.3(17) . . . . ?
O7 C7 C6 C5 -71.4(16) . . . . ?
C8 C7 C6 C5 51.8(18) . . . . ?
C9 C10 C1 C2 66.9(14) . . . . ?
C5 C10 C1 C2 -52.6(14) . . . . ?
C19 C10 C1 C2 -170.2(11) . . . . ?
O3 C3 C2 C1 179.4(10) . . . . ?
C4 C3 C2 C1 -58.0(13) . . . . ?
C10 C1 C2 C3 59.0(14) . . . . ?
C33 C28 C29 C30 0(3) . . . . ?
C27 C28 C29 C30 180.0(18) . . . . ?
C28 C29 C30 C31 0(3) . . . . ?
N2 C31 C30 C29 179.8(16) . . . . ?
C32 C31 C30 C29 1(2) . . . . ?
O12A C12A C13A C18A 168.9(10) . . . . ?
C11A C12A C13A C18A -64.3(13) . . . . ?
O12A C12A C13A C14A -67.1(12) . . . . ?
C11A C12A C13A C14A 59.7(13) . . . . ?
O12A C12A C13A C17A 43.1(14) . . . . ?
C11A C12A C13A C17A 169.9(10) . . . . ?
C15A C14A C13A C18A -68.4(11) . . . . ?
C8A C14A C13A C18A 61.1(11) . . . . ?
C15A C14A C13A C12A 169.1(9) . . . . ?
C8A C14A C13A C12A -61.4(11) . . . . ?
C15A C14A C13A C17A 46.6(10) . . . . ?
C8A C14A C13A C17A 176.1(8) . . . . ?
C20A C17A C13A C18A -44.6(12) . . . . ?
C16A C17A C13A C18A 80.2(11) . . . . ?
C20A C17A C13A C12A 82.5(13) . . . . ?
C16A C17A C13A C12A -152.8(10) . . . . ?
C20A C17A C13A C14A -163.1(9) . . . . ?
C16A C17A C13A C14A -38.4(10) . . . . ?
C12A C11A C9A C8A 50.9(13) . . . . ?
C12A C11A C9A C10A 177.4(10) . . . . ?
C7A C8A C9A C11A -175.1(10) . . . . ?
C14A C8A C9A C11A -49.3(12) . . . . ?
C7A C8A C9A C10A 56.1(12) . . . . ?
C14A C8A C9A C10A -178.1(9) . . . . ?
C5A C10A C9A C11A 178.2(9) . . . . ?
C19A C10A C9A C11A -61.8(13) . . . . ?
C1A C10A C9A C11A 57.8(13) . . . . ?
C5A C10A C9A C8A -55.1(12) . . . . ?
C19A C10A C9A C8A 64.9(12) . . . . ?
C1A C10A C9A C8A -175.5(10) . . . . ?
C14A C8A C7A O7A -52.1(12) . . . . ?
C9A C8A C7A O7A 71.8(11) . . . . ?
C14A C8A C7A C6A -177.0(9) . . . . ?
C9A C8A C7A C6A -53.1(13) . . . . ?
C5A C6A C7A O7A -72.6(13) . . . . ?
C5A C6A C7A C8A 50.7(14) . . . . ?
C1A C2A C3A O3A 179.7(9) . . . . ?
C1A C2A C3A C4A -58.3(13) . . . . ?
C5A C4A C3A O3A 177.3(10) . . . . ?
C5A C4A C3A C2A 55.8(14) . . . . ?

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
N1A H1 O2 0.86 2.12 2.957(15) 164.7 1_646 yes
O3A H3AA O7 0.98 1.94 2.883(15) 160.4 . yes
N1 H8 O2A 0.86 2.22 3.048(15) 162.8 1_464 yes
C4A H20A O7A 0.97 2.42 3.080(15) 125.4 . yes
C30A H22 O24 0.93 2.37 3.267(18) 162.6 1_536 yes
C27 H42 O24 0.93 2.23 2.815(17) 120.5 . yes
C30 H72 O24A 0.93 2.64 3.519(19) 158.4 1_574 yes
O12A H7A O3 0.55 2.52 2.894(16) 128.2 . yes
N1A H1 O2 0.86 2.12 2.957(15) 164.7 1_646 yes
O3A H3AA O7 0.98 1.94 2.883(15) 160.4 . yes
N1 H8 O2A 0.86 2.22 3.048(15) 162.8 1_464 yes
C38 H1A O12A 0.98 2.26 3.18(2) 155.6 . yes
C27A H9 O24A 0.93 2.29 2.874(16) 120.3 . yes
C23A H12B O2 0.97 2.40 3.138(18) 132.6 1_646 yes
O12 H12C O2W 0.98 1.72 2.651(14) 156.3 . yes
O7 H7B O1W 0.98 2.59 3.31(2) 130.2 1_455 yes
C4A H20A O7A 0.97 2.42 3.080(15) 125.4 . yes
C30A H22 O24 0.93 2.37 3.267(18) 162.6 1_536 yes
C27 H42 O24 0.93 2.23 2.815(17) 120.5 . yes
C23 H45B O2A 0.97 2.50 3.322(19) 142.4 1_464 yes
C4 H55B O7 0.97 2.37 3.060(16) 127.6 . yes
C2 H69A Cl1 0.97 2.89 3.747(15) 148.4 . yes
C30 H72 O24A 0.93 2.64 3.519(19) 158.4 1_574 yes

_refine_diff_density_max         1.019
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_rsclau10_0m
_database_code_depnum_ccdc_archive 'CCDC 2325003'
loop_
_audit_author_name
_audit_author_address
'Claudia Mireya Ramirez Lozano'
;Centro de Investigacion y Estudios Avanzados del Instituto Politecnico Nacional 
Mexico
;
_audit_update_record             
;
2024-01-11 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H40 N2 O6'
_chemical_formula_weight         584.69

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   9.117(2)
_cell_length_b                   12.119(3)
_cell_length_c                   14.803(4)
_cell_angle_alpha                82.309(5)
_cell_angle_beta                 78.830(5)
_cell_angle_gamma                70.106(5)
_cell_volume                     1504.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2786
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      21.17

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67782
_diffrn_reflns_av_unetI/netI     0.4942
_diffrn_reflns_av_R_equivalents  0.4845
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         27.661
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             13840
_reflns_number_gt                3325
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.976
_reflns_Friedel_fraction_max     0.973
_reflns_Friedel_fraction_full    0.986

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0043(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         13840
_refine_ls_number_parameters     761
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.4131
_refine_ls_R_factor_gt           0.0948
_refine_ls_wR_factor_ref         0.2588
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.1683(9) 0.7908(7) 0.5560(6) 0.063(3) Uani 1 1 d . . . . .
O22A O 0.6998(10) 0.8781(8) 0.4766(7) 0.086(3) Uani 1 1 d . . . . .
O1 O 0.8988(9) 0.3259(7) 0.4724(6) 0.061(3) Uani 1 1 d . . . . .
N1 N 0.4782(11) 0.3824(9) 0.5255(7) 0.062(3) Uani 1 1 d . . . . .
H1 H 0.459460 0.456960 0.524744 0.074 Uiso 1 1 calc R U . . .
C24A C 0.4301(14) 0.8008(12) 0.5341(9) 0.057(4) Uani 1 1 d . . . . .
C26A C 0.2139(15) 0.9550(12) 0.6047(9) 0.055(4) Uani 1 1 d . . . . .
O3 O -0.1835(10) 0.4716(8) 0.7229(7) 0.083(3) Uani 1 1 d . U . . .
C3 C -0.332(5) 0.548(4) 0.757(3) 0.065(2) Uani 0.5 1 d . U P A 1
C4 C -0.338(5) 0.613(3) 0.846(2) 0.065(2) Uani 0.5 1 d . U P A 1
H4 H -0.249513 0.601760 0.872844 0.078 Uiso 0.5 1 calc R U P A 1
C2 C -0.450(4) 0.555(3) 0.727(3) 0.065(2) Uani 0.5 1 d . U P A 1
H2 H -0.445441 0.510684 0.679415 0.078 Uiso 0.5 1 calc R U P A 1
C1 C -0.594(5) 0.635(3) 0.766(3) 0.065(2) Uani 0.5 1 d . U P A 1
H1B H -0.682657 0.641440 0.741339 0.078 Uiso 0.5 1 calc R U P A 1
C10 C -0.618(6) 0.709(4) 0.844(4) 0.065(2) Uani 0.5 1 d . U P A 1
C3B C -0.315(5) 0.559(4) 0.765(3) 0.065(2) Uani 0.5 1 d . . P A 2
C4B C -0.330(5) 0.606(3) 0.825(2) 0.065(2) Uani 0.5 1 d . . P A 2
H4BA H -0.237257 0.598460 0.845900 0.078 Uiso 0.5 1 calc R U P A 2
C2B C -0.466(4) 0.587(3) 0.716(3) 0.065(2) Uani 0.5 1 d . . P A 2
H2BA H -0.462440 0.555374 0.661663 0.078 Uiso 0.5 1 calc R U P A 2
C1B C -0.596(5) 0.658(3) 0.759(3) 0.065(2) Uani 0.5 1 d . . P A 2
H1BA H -0.684687 0.685588 0.729799 0.078 Uiso 0.5 1 calc R U P A 2
C10B C -0.610(6) 0.693(4) 0.840(4) 0.065(2) Uani 0.5 1 d . . P A 2
O3A O 1.2123(12) 0.6556(9) 0.2822(8) 0.119(4) Uani 1 1 d . U . . .
C3A C 1.363(5) 0.580(4) 0.245(3) 0.082(3) Uani 0.5 1 d . U P B 1
C4A C 1.502(4) 0.564(3) 0.263(3) 0.082(3) Uani 0.5 1 d . U P B 1
H4AA H 1.516270 0.610400 0.304173 0.098 Uiso 0.5 1 calc R U P B 1
C2A C 1.342(5) 0.511(3) 0.155(3) 0.082(3) Uani 0.5 1 d . U P B 1
H2AA H 1.243529 0.522441 0.138851 0.098 Uiso 0.5 1 calc R U P B 1
C1A C 1.486(4) 0.435(3) 0.107(3) 0.082(3) Uani 0.5 1 d . U P B 1
H1AA H 1.490431 0.394969 0.056727 0.098 Uiso 0.5 1 calc R U P B 1
C10A C 1.622(7) 0.427(5) 0.145(5) 0.082(3) Uani 0.5 1 d . U P B 1
C3C C 1.338(4) 0.570(4) 0.231(3) 0.082(3) Uani 0.5 1 d . . P B 2
C4C C 1.470(4) 0.541(3) 0.276(3) 0.082(3) Uani 0.5 1 d . . P B 2
H4C H 1.459898 0.558907 0.336282 0.098 Uiso 0.5 1 calc R U P B 2
C2C C 1.344(5) 0.537(3) 0.173(3) 0.082(3) Uani 0.5 1 d . . P B 2
H2C H 1.250275 0.556158 0.149103 0.098 Uiso 0.5 1 calc R U P B 2
C1C C 1.477(4) 0.467(3) 0.122(3) 0.082(3) Uani 0.5 1 d . . P B 2
H1C H 1.465092 0.444253 0.066909 0.098 Uiso 0.5 1 calc R U P B 2
C10C C 1.622(7) 0.427(5) 0.145(5) 0.082(3) Uani 0.5 1 d . . P B 2
C27A C 0.1481(15) 1.0562(13) 0.6509(9) 0.074(5) Uani 1 1 d . . . . .
H27A H 0.212894 1.097730 0.659202 0.088 Uiso 1 1 calc R U . . .
O2A O 0.3620(10) 0.6461(8) 0.4914(7) 0.084(3) Uani 1 1 d . . . . .
C30A C -0.0441(15) 0.9318(11) 0.6282(9) 0.056(4) Uani 1 1 d . . . . .
H30A H -0.106963 0.890080 0.617285 0.067 Uiso 1 1 calc R U . . .
O22 O 0.3598(10) 0.2432(8) 0.5561(7) 0.080(3) Uani 1 1 d . . . . .
O2 O 0.7017(10) 0.4797(8) 0.5220(7) 0.084(3) Uani 1 1 d . . . . .
O17A O 2.2613(14) 0.1433(13) -0.1342(10) 0.144(5) Uani 1 1 d . . . . .
O17 O -1.3388(13) 0.9784(12) 1.0395(9) 0.147(5) Uani 1 1 d . . . . .
N2A N -0.2675(12) 1.0777(11) 0.7111(9) 0.088(4) Uani 1 1 d . U . . .
C32A C -0.327(5) 1.155(4) 0.787(3) 0.104(5) Uani 0.689(16) 1 d . U P C 1
H32A H -0.412331 1.135527 0.828670 0.125 Uiso 0.689(16) 1 calc R U P C 1
H32B H -0.243466 1.147274 0.821619 0.125 Uiso 0.689(16) 1 calc R U P C 1
C33A C -0.379(2) 1.265(2) 0.7482(19) 0.104(5) Uani 0.689(16) 1 d . U P C 1
H33A H -0.372020 1.277294 0.684415 0.125 Uiso 0.689(16) 1 calc R U P C 1
H33B H -0.422173 1.327843 0.785084 0.125 Uiso 0.689(16) 1 calc R U P C 1
H1AC H -0.484(2) 1.284(2) 0.7455(19) 0.156 Uiso 0.689(16) 1 calc R U P C 1
C32C C -0.333(11) 1.155(8) 0.804(6) 0.104(5) Uani 0.311(16) 1 d . . P C 2
H32C H -0.395170 1.114006 0.848102 0.125 Uiso 0.311(16) 1 calc R U P C 2
H32D H -0.241360 1.147396 0.831248 0.125 Uiso 0.311(16) 1 calc R U P C 2
C33C C -0.427(6) 1.278(4) 0.802(4) 0.104(5) Uani 0.311(16) 1 d . . P C 2
H33F H -0.359019 1.324455 0.777282 0.156 Uiso 0.311(16) 1 calc R U P C 2
H33E H -0.476713 1.299003 0.863265 0.156 Uiso 0.311(16) 1 calc R U P C 2
H33C H -0.505633 1.292587 0.763378 0.156 Uiso 0.311(16) 1 calc R U P C 2
N1A N 0.5877(11) 0.7364(10) 0.5016(8) 0.068(4) Uani 1 1 d . . . . .
H1F H 0.608540 0.662063 0.498603 0.082 Uiso 1 1 calc R U . . .
C13 C -1.0696(14) 0.8427(12) 1.0082(10) 0.064(4) Uani 1 1 d . . . . .
C14 C -0.9316(15) 0.8798(11) 1.0197(10) 0.071(4) Uani 1 1 d . . . . .
H14 H -0.941542 0.953537 0.981247 0.085 Uiso 1 1 calc R U . . .
C22A C 0.7097(15) 0.7786(13) 0.4745(10) 0.072(4) Uani 1 1 d D U . . .
C21A C 0.854(3) 0.677(2) 0.429(2) 0.087(4) Uani 0.5 1 d D U P B 1
H21A H 0.883321 0.611096 0.474402 0.105 Uiso 0.5 1 calc R U P B 1
H21B H 0.822493 0.649161 0.379256 0.105 Uiso 0.5 1 calc R U P B 1
C20A C 0.995(3) 0.715(3) 0.391(3) 0.087(4) Uani 0.5 1 d D U P B 1
H20A H 0.968061 0.778080 0.342600 0.105 Uiso 0.5 1 calc R U P B 1
H20B H 1.025199 0.745007 0.439170 0.105 Uiso 0.5 1 calc R U P B 1
C19A C 1.126(4) 0.617(3) 0.353(3) 0.087(4) Uani 0.5 1 d D U P B 1
O19A O 1.158(2) 0.517(2) 0.3785(16) 0.087(4) Uani 0.5 1 d D U P B 1
C21C C 0.870(4) 0.687(3) 0.456(3) 0.087(4) Uani 0.5 1 d . . P B 2
H21H H 0.928707 0.682334 0.505541 0.105 Uiso 0.5 1 calc R U P B 2
H21I H 0.858095 0.610768 0.454834 0.105 Uiso 0.5 1 calc R U P B 2
C20C C 0.953(4) 0.718(3) 0.369(3) 0.087(4) Uani 0.5 1 d . . P B 2
H20H H 0.983833 0.785430 0.376937 0.105 Uiso 0.5 1 calc R U P B 2
H20I H 0.881054 0.743289 0.324857 0.105 Uiso 0.5 1 calc R U P B 2
C19C C 1.103(5) 0.621(4) 0.329(3) 0.087(4) Uani 0.5 1 d . . P B 2
O19C O 1.114(2) 0.516(2) 0.3476(17) 0.087(4) Uani 0.5 1 d . . P B 2
C9 C -0.7682(13) 0.7856(12) 0.8801(10) 0.058(4) Uani 1 1 d . . . . .
H1A H -0.787(6) 0.864(9) 0.845(6) 0.087 Uiso 1 1 calc R U . A 1
C25 C 0.6899(13) 0.2077(11) 0.4671(8) 0.055(4) Uani 1 1 d . . . . .
H25 H 0.622089 0.164385 0.470050 0.066 Uiso 1 1 calc R U . . .
C30 C 1.1173(14) 0.1790(12) 0.4039(8) 0.053(4) Uani 1 1 d . . . . .
H30 H 1.179644 0.223379 0.410299 0.064 Uiso 1 1 calc R U . . .
C8A C 1.9188(14) 0.3647(11) 0.1133(8) 0.059(4) Uani 1 1 d . . . . .
H8A H 1.918595 0.443022 0.086121 0.071 Uiso 1 1 calc R U . . .
C28A C -0.0080(15) 1.0970(12) 0.6846(9) 0.062(4) Uani 1 1 d . . . . .
H28A H -0.048908 1.167016 0.713650 0.074 Uiso 1 1 calc R U . . .
C14A C 2.0612(14) 0.2761(12) 0.0676(9) 0.066(4) Uani 1 1 d . . . . .
H14A H 2.048064 0.199367 0.088907 0.079 Uiso 1 1 calc R U . . .
C5 C -0.4761(16) 0.6825(12) 0.8773(9) 0.065(4) Uani 1 1 d . . . . .
C23A C 0.3257(14) 0.7401(13) 0.5251(9) 0.061(4) Uani 1 1 d . . . . .
C29A C -0.1105(14) 1.0337(12) 0.6761(9) 0.061(4) Uani 1 1 d . . . . .
C31A C 0.1120(15) 0.8953(12) 0.5983(9) 0.054(4) Uani 1 1 d . . . . .
C28 C 1.0825(15) 0.0122(12) 0.3561(10) 0.073(5) Uani 1 1 d . . . . .
H28 H 1.124270 -0.059111 0.328780 0.087 Uiso 1 1 calc R U . . .
C31 C 0.9573(15) 0.2165(11) 0.4367(8) 0.050(4) Uani 1 1 d . . . . .
C27 C 0.9241(15) 0.0522(11) 0.3896(9) 0.060(4) Uani 1 1 d . . . . .
H27 H 0.861389 0.007782 0.383828 0.072 Uiso 1 1 calc R U . . .
C34 C 1.4491(14) 0.0934(12) 0.3461(10) 0.076(5) Uani 1 1 d . . . . .
H34A H 1.553077 0.035006 0.345261 0.091 Uiso 1 1 calc R U . . .
H34B H 1.413293 0.120432 0.407856 0.091 Uiso 1 1 calc R U . . .
C22 C 0.3504(14) 0.3453(13) 0.5559(10) 0.065(4) Uani 1 1 d D U . . .
C21 C 0.214(3) 0.445(2) 0.610(2) 0.073(3) Uani 0.5 1 d D U P A 1
H21G H 0.244721 0.453977 0.667334 0.088 Uiso 0.5 1 calc R U P A 1
H21E H 0.196955 0.519704 0.573190 0.088 Uiso 0.5 1 calc R U P A 1
C20 C 0.065(4) 0.415(3) 0.631(3) 0.073(3) Uani 0.5 1 d D U P A 1
H20D H 0.031791 0.409693 0.573687 0.088 Uiso 0.5 1 calc R U P A 1
H20E H 0.082940 0.339386 0.665878 0.088 Uiso 0.5 1 calc R U P A 1
C19 C -0.057(4) 0.505(3) 0.684(3) 0.073(3) Uani 0.5 1 d D U P A 1
O19 O -0.051(2) 0.5978(17) 0.6935(13) 0.073(3) Uani 0.5 1 d D U P A 1
C21B C 0.199(3) 0.437(3) 0.578(2) 0.073(3) Uani 0.5 1 d . . P A 2
H21C H 0.156800 0.468562 0.520965 0.088 Uiso 0.5 1 calc R U P A 2
H21D H 0.217546 0.500986 0.602384 0.088 Uiso 0.5 1 calc R U P A 2
C20B C 0.078(4) 0.400(3) 0.645(3) 0.073(3) Uani 0.5 1 d . . P A 2
H20F H 0.121219 0.362055 0.700125 0.088 Uiso 0.5 1 calc R U P A 2
H20G H 0.046654 0.344547 0.617917 0.088 Uiso 0.5 1 calc R U P A 2
C19B C -0.067(5) 0.512(4) 0.669(3) 0.073(3) Uani 0.5 1 d . . P A 2
O19B O -0.090(2) 0.6107(18) 0.6466(13) 0.073(3) Uani 0.5 1 d . . P A 2
C18 C -1.0738(14) 0.7276(12) 1.0650(10) 0.084(4) Uani 1 1 d . . . . .
H18A H -1.174843 0.718166 1.067136 0.126 Uiso 1 1 calc R U . . .
H18B H -1.057146 0.730407 1.126601 0.126 Uiso 1 1 calc R U . . .
H18C H -0.992204 0.662426 1.036672 0.126 Uiso 1 1 calc R U . . .
C17A C 2.226(2) 0.1963(17) -0.0675(12) 0.106(6) Uani 1 1 d . . . . .
C25A C 0.3756(16) 0.9056(11) 0.5707(9) 0.061(4) Uani 1 1 d . . . . .
H25A H 0.445113 0.945768 0.573443 0.073 Uiso 1 1 calc R U . . .
C15A C 2.2290(16) 0.2636(15) 0.0786(10) 0.105(6) Uani 1 1 d . . . . .
H15A H 2.251047 0.227514 0.139145 0.127 Uiso 1 1 calc R U . . .
H15B H 2.244783 0.339785 0.070325 0.127 Uiso 1 1 calc R U . . .
C15 C -0.9703(16) 0.9132(12) 1.1192(10) 0.090(5) Uani 1 1 d . . . . .
H15C H -0.914521 0.965350 1.127923 0.108 Uiso 1 1 calc R U . . .
H15D H -0.942357 0.843766 1.161636 0.108 Uiso 1 1 calc R U . . .
C7A C 1.9133(17) 0.3615(14) 0.2160(10) 0.099(5) Uani 1 1 d . . . . .
H7AA H 2.011671 0.365531 0.228771 0.119 Uiso 1 1 calc R U . . .
H7AB H 1.899079 0.288629 0.245602 0.119 Uiso 1 1 calc R U . . .
C23 C 0.7437(14) 0.3801(13) 0.4993(9) 0.054(4) Uani 1 1 d . . . . .
C5A C 1.6268(18) 0.4803(13) 0.2216(10) 0.080(5) Uani 1 1 d . . . . .
C35A C -0.3941(16) 0.9217(13) 0.7530(10) 0.090(5) Uani 1 1 d . . . . .
H35A H -0.477467 0.898002 0.739575 0.136 Uiso 1 1 calc R U . . .
H35B H -0.417721 0.942238 0.815840 0.136 Uiso 1 1 calc R U . . .
H35C H -0.296324 0.857966 0.744233 0.136 Uiso 1 1 calc R U . . .
N2 N 1.3398(12) 0.0378(10) 0.3253(8) 0.072(3) Uani 1 1 d . U . . .
C32 C 1.396(2) -0.033(2) 0.2444(16) 0.077(4) Uani 0.689(16) 1 d . U P C 1
H32H H 1.462628 0.000789 0.198254 0.093 Uiso 0.689(16) 1 calc R U P C 1
H32E H 1.306053 -0.031277 0.217586 0.093 Uiso 0.689(16) 1 calc R U P C 1
C33 C 1.489(2) -0.1601(18) 0.2697(15) 0.077(4) Uani 0.689(16) 1 d . U P C 1
H33M H 1.549261 -0.197068 0.214809 0.116 Uiso 0.689(16) 1 calc R U P C 1
H33K H 1.416638 -0.201318 0.298944 0.116 Uiso 0.689(16) 1 calc R U P C 1
H33L H 1.558277 -0.162209 0.311337 0.116 Uiso 0.689(16) 1 calc R U P C 1
C32B C 1.413(5) -0.090(4) 0.308(3) 0.077(4) Uani 0.311(16) 1 d . . P C 2
H32F H 1.521650 -0.119202 0.319730 0.093 Uiso 0.311(16) 1 calc R U P C 2
H32G H 1.353904 -0.136249 0.346908 0.093 Uiso 0.311(16) 1 calc R U P C 2
C33B C 1.406(5) -0.091(4) 0.214(3) 0.077(4) Uani 0.311(16) 1 d . . P C 2
H33H H 1.309853 -0.033126 0.198880 0.116 Uiso 0.311(16) 1 calc R U P C 2
H33I H 1.408624 -0.167327 0.201569 0.116 Uiso 0.311(16) 1 calc R U P C 2
H33J H 1.494748 -0.072639 0.176479 0.116 Uiso 0.311(16) 1 calc R U P C 2
C13A C 2.0708(14) 0.2864(12) -0.0379(9) 0.064(4) Uani 1 1 d . . . . .
C9A C 1.7729(15) 0.3451(13) 0.0958(10) 0.069(4) Uani 1 1 d . . . . .
H1BC H 1.781(6) 0.264(10) 0.111(8) 0.103 Uiso 1 1 calc R U . B 1
C35 C 1.4620(18) 0.1960(13) 0.2788(11) 0.098(5) Uani 1 1 d . . . . .
H35D H 1.543791 0.222435 0.290941 0.147 Uiso 1 1 calc R U . . .
H35E H 1.363178 0.258972 0.285722 0.147 Uiso 1 1 calc R U . . .
H35F H 1.487077 0.171855 0.216949 0.147 Uiso 1 1 calc R U . . .
C16A C 2.336(2) 0.1837(17) 0.0017(13) 0.127(7) Uani 1 1 d . . . . .
H16A H 2.424485 0.210276 -0.026574 0.153 Uiso 1 1 calc R U . . .
H16B H 2.375883 0.102609 0.026156 0.153 Uiso 1 1 calc R U . . .
C34A C -0.3799(15) 1.0258(12) 0.6897(10) 0.071(4) Uani 1 1 d . . . . .
H34C H -0.346905 1.002110 0.626928 0.085 Uiso 1 1 calc R U . . .
H34D H -0.483123 1.085473 0.692708 0.085 Uiso 1 1 calc R U . . .
C24 C 0.6333(15) 0.3174(12) 0.4957(9) 0.054(4) Uani 1 1 d . . . . .
C7 C -0.6347(14) 0.8311(12) 0.9932(9) 0.082(4) Uani 1 1 d . . . . .
H7A H -0.642022 0.846008 1.056985 0.098 Uiso 1 1 calc R U . . .
H7B H -0.636512 0.903132 0.955209 0.098 Uiso 1 1 calc R U . . .
C29 C 1.1832(14) 0.0748(12) 0.3617(9) 0.057(4) Uani 1 1 d . . . . .
C8 C -0.7738(14) 0.7957(11) 0.9831(10) 0.064(4) Uani 1 1 d . . . . .
H8 H -0.763212 0.718210 1.015794 0.077 Uiso 1 1 calc R U . . .
C6 C -0.4817(13) 0.7351(12) 0.9644(10) 0.083(5) Uani 1 1 d . . . . .
H6A H -0.395459 0.767135 0.956088 0.100 Uiso 1 1 calc R U . . .
H6B H -0.465116 0.673191 1.013847 0.100 Uiso 1 1 calc R U . . .
C17 C -1.2073(19) 0.9377(14) 1.0580(12) 0.089(5) Uani 1 1 d . . . . .
C11 C -0.9086(13) 0.7544(13) 0.8630(10) 0.083(5) Uani 1 1 d . . . . .
H11A H -0.897284 0.673959 0.887238 0.100 Uiso 1 1 calc R U . . .
H11B H -0.907002 0.758217 0.796992 0.100 Uiso 1 1 calc R U . . .
C18A C 2.0827(17) 0.4045(13) -0.0823(10) 0.099(5) Uani 1 1 d . . . . .
H18D H 2.097556 0.403852 -0.148243 0.148 Uiso 1 1 calc R U . . .
H18E H 2.170764 0.418052 -0.064743 0.148 Uiso 1 1 calc R U . . .
H18F H 1.987206 0.466012 -0.061883 0.148 Uiso 1 1 calc R U . . .
C12A C 1.9289(16) 0.2626(13) -0.0600(10) 0.092(5) Uani 1 1 d . . . . .
H12A H 1.936691 0.181155 -0.041766 0.110 Uiso 1 1 calc R U . . .
H12B H 1.928015 0.275632 -0.125995 0.110 Uiso 1 1 calc R U . . .
C12 C -1.0698(14) 0.8361(13) 0.9077(10) 0.089(5) Uani 1 1 d . . . . .
H12C H -1.090662 0.914185 0.876440 0.107 Uiso 1 1 calc R U . . .
H12D H -1.153007 0.806186 0.901103 0.107 Uiso 1 1 calc R U . . .
C26 C 0.8542(14) 0.1578(11) 0.4322(9) 0.053(4) Uani 1 1 d . . . . .
C16 C -1.151(2) 0.9763(15) 1.1341(13) 0.120(7) Uani 1 1 d . . . . .
H16C H -1.200481 0.952556 1.194228 0.143 Uiso 1 1 calc R U . . .
H16D H -1.175702 1.061103 1.128970 0.143 Uiso 1 1 calc R U . . .
C11A C 1.7751(14) 0.3437(13) -0.0090(10) 0.084(5) Uani 1 1 d . . . . .
H11C H 1.688065 0.319037 -0.017170 0.101 Uiso 1 1 calc R U . . .
H11D H 1.757427 0.423165 -0.037085 0.101 Uiso 1 1 calc R U . . .
C6A C 1.7734(19) 0.4680(14) 0.2541(9) 0.107(5) Uani 1 1 d . . . . .
H6AA H 1.756651 0.458737 0.321004 0.128 Uiso 1 1 calc R U . . .
H6AB H 1.800515 0.539356 0.235435 0.128 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C23A 1.367(14) . ?
O1A C31A 1.380(14) . ?
O22A C22A 1.182(14) . ?
O1 C23 1.345(14) . ?
O1 C31 1.385(13) . ?
N1 C22 1.364(15) . ?
N1 C24 1.382(14) . ?
N1 H1 0.8600 . ?
C24A C25A 1.343(16) . ?
C24A N1A 1.405(15) . ?
C24A C23A 1.420(18) . ?
C26A C27A 1.377(17) . ?
C26A C31A 1.380(16) . ?
C26A C25A 1.407(16) . ?
O3 C19 1.35(4) . ?
O3 C19B 1.39(5) . ?
O3 C3 1.40(4) . ?
O3 C3B 1.40(4) . ?
C3 C2 1.21(5) . ?
C3 C4 1.61(6) . ?
C4 C5 1.29(4) . ?
C4 H4 0.9300 . ?
C2 C1 1.41(5) . ?
C2 H2 0.9300 . ?
C1 C10 1.49(7) . ?
C1 H1B 0.9300 . ?
C10 C5 1.39(6) . ?
C10 C9 1.41(4) . ?
C3B C4B 1.08(5) . ?
C3B C2B 1.59(6) . ?
C4B C5 1.48(4) . ?
C4B H4BA 0.9300 . ?
C2B C1B 1.31(5) . ?
C2B H2BA 0.9300 . ?
C1B C10B 1.29(7) . ?
C1B H1BA 0.9300 . ?
C10B C5 1.40(6) . ?
C10B C9 1.56(4) . ?
O3A C19C 1.26(4) . ?
O3A C19A 1.32(4) . ?
O3A C3A 1.42(4) . ?
O3A C3C 1.42(4) . ?
C3A C4A 1.30(5) . ?
C3A C2A 1.74(6) . ?
C4A C5A 1.35(3) . ?
C4A H4AA 0.9300 . ?
C2A C1A 1.44(5) . ?
C2A H2AA 0.9300 . ?
C1A C10A 1.43(8) . ?
C1A H1AA 0.9300 . ?
C10A C5A 1.39(8) . ?
C10A C9A 1.51(6) . ?
C3C C2C 0.98(6) . ?
C3C C4C 1.40(5) . ?
C4C C5A 1.49(3) . ?
C4C H4C 0.9300 . ?
C2C C1C 1.37(5) . ?
C2C H2C 0.9300 . ?
C1C C10C 1.34(8) . ?
C1C H1C 0.9300 . ?
C10C C5A 1.39(8) . ?
C10C C9A 1.51(6) . ?
C27A C28A 1.353(17) . ?
C27A H27A 0.9300 . ?
O2A C23A 1.220(14) . ?
C30A C31A 1.341(16) . ?
C30A C29A 1.398(16) . ?
C30A H30A 0.9300 . ?
O22 C22 1.211(15) . ?
O2 C23 1.208(14) . ?
O17A C17A 1.181(18) . ?
O17 C17 1.201(18) . ?
N2A C29A 1.368(15) . ?
N2A C32A 1.46(4) . ?
N2A C34A 1.471(16) . ?
N2A C32C 1.67(9) . ?
C32A C33A 1.34(4) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C33A H33A 0.9300 . ?
C33A H33B 0.9300 . ?
C33A H1AC 0.9132 . ?
C32C C33C 1.45(9) . ?
C32C H32C 0.9700 . ?
C32C H32D 0.9700 . ?
C33C H33F 0.9600 . ?
C33C H33E 0.9600 . ?
C33C H33C 0.9600 . ?
N1A C22A 1.349(15) . ?
N1A H1F 0.8600 . ?
C13 C12 1.502(18) . ?
C13 C14 1.517(17) . ?
C13 C17 1.526(19) . ?
C13 C18 1.537(18) . ?
C14 C8 1.500(15) . ?
C14 C15 1.523(18) . ?
C14 H14 0.9800 . ?
C22A C21C 1.50(3) . ?
C22A C21A 1.58(2) . ?
C21A C20A 1.49(4) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C20A C19A 1.45(4) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C19A O19A 1.18(3) . ?
C21C C20C 1.44(5) . ?
C21C H21H 0.9700 . ?
C21C H21I 0.9700 . ?
C20C C19C 1.55(4) . ?
C20C H20H 0.9700 . ?
C20C H20I 0.9700 . ?
C19C O19C 1.23(4) . ?
C9 C11 1.525(17) . ?
C9 C8 1.536(17) . ?
C9 H1A 1.00(11) . ?
C25 C24 1.346(16) . ?
C25 C26 1.429(15) . ?
C25 H25 0.9300 . ?
C30 C29 1.376(16) . ?
C30 C31 1.380(16) . ?
C30 H30 0.9300 . ?
C8A C14A 1.484(15) . ?
C8A C9A 1.503(17) . ?
C8A C7A 1.507(16) . ?
C8A H8A 0.9800 . ?
C28A C29A 1.427(18) . ?
C28A H28A 0.9300 . ?
C14A C15A 1.524(17) . ?
C14A C13A 1.537(17) . ?
C14A H14A 0.9800 . ?
C5 C6 1.497(17) . ?
C28 C27 1.370(17) . ?
C28 C29 1.396(17) . ?
C28 H28 0.9300 . ?
C31 C26 1.373(15) . ?
C27 C26 1.395(16) . ?
C27 H27 0.9300 . ?
C34 N2 1.475(15) . ?
C34 C35 1.508(18) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C22 C21B 1.46(3) . ?
C22 C21 1.58(2) . ?
C21 C20 1.49(4) . ?
C21 H21G 0.9700 . ?
C21 H21E 0.9700 . ?
C20 C19 1.45(4) . ?
C20 H20D 0.9700 . ?
C20 H20E 0.9700 . ?
C19 O19 1.17(4) . ?
C21B C20B 1.48(4) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C20B C19B 1.56(5) . ?
C20B H20F 0.9700 . ?
C20B H20G 0.9700 . ?
C19B O19B 1.16(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17A C13A 1.49(2) . ?
C17A C16A 1.53(2) . ?
C25A H25A 0.9300 . ?
C15A C16A 1.552(18) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15 C16 1.552(19) . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C7A C6A 1.551(18) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C23 C24 1.464(17) . ?
C5A C6A 1.460(19) . ?
C35A C34A 1.494(16) . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
N2 C29 1.364(15) . ?
N2 C32 1.48(2) . ?
N2 C32B 1.49(4) . ?
C32 C33 1.52(3) . ?
C32 H32H 0.9700 . ?
C32 H32E 0.9700 . ?
C33 H33M 0.9600 . ?
C33 H33K 0.9600 . ?
C33 H33L 0.9600 . ?
C32B C33B 1.42(7) . ?
C32B H32F 0.9700 . ?
C32B H32G 0.9700 . ?
C33B H33H 0.9600 . ?
C33B H33I 0.9600 . ?
C33B H33J 0.9600 . ?
C13A C12A 1.518(18) . ?
C13A C18A 1.523(18) . ?
C9A C11A 1.549(18) . ?
C9A H1BC 0.95(12) . ?
C35 H35D 0.9600 . ?
C35 H35E 0.9600 . ?
C35 H35F 0.9600 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C7 C8 1.508(16) . ?
C7 C6 1.510(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C17 C16 1.51(2) . ?
C11 C12 1.545(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C12A C11A 1.534(16) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?

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
C23A O1A C31A 121.5(10) . . ?
C23 O1 C31 122.8(10) . . ?
C22 N1 C24 129.4(11) . . ?
C22 N1 H1 115.3 . . ?
C24 N1 H1 115.3 . . ?
C25A C24A N1A 127.7(13) . . ?
C25A C24A C23A 121.1(12) . . ?
N1A C24A C23A 111.2(12) . . ?
C27A C26A C31A 115.8(12) . . ?
C27A C26A C25A 124.9(13) . . ?
C31A C26A C25A 119.1(13) . . ?
C19 O3 C3 125(2) . . ?
C19B O3 C3B 115(3) . . ?
C2 C3 O3 122(4) . . ?
C2 C3 C4 122(4) . . ?
O3 C3 C4 115(3) . . ?
C5 C4 C3 115(4) . . ?
C5 C4 H4 122.6 . . ?
C3 C4 H4 122.6 . . ?
C3 C2 C1 117(4) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C1 C10 127(4) . . ?
C2 C1 H1B 116.6 . . ?
C10 C1 H1B 116.6 . . ?
C5 C10 C9 128(4) . . ?
C5 C10 C1 109(3) . . ?
C9 C10 C1 123(4) . . ?
C4B C3B O3 131(4) . . ?
C4B C3B C2B 116(4) . . ?
O3 C3B C2B 113(3) . . ?
C3B C4B C5 130(5) . . ?
C3B C4B H4BA 115.1 . . ?
C5 C4B H4BA 115.1 . . ?
C1B C2B C3B 115(4) . . ?
C1B C2B H2BA 122.6 . . ?
C3B C2B H2BA 122.6 . . ?
C10B C1B C2B 124(5) . . ?
C10B C1B H1BA 117.9 . . ?
C2B C1B H1BA 117.9 . . ?
C1B C10B C5 120(4) . . ?
C1B C10B C9 119(4) . . ?
C5 C10B C9 117(4) . . ?
C19A O3A C3A 120(2) . . ?
C19C O3A C3C 116(3) . . ?
C4A C3A O3A 131(4) . . ?
C4A C3A C2A 120(3) . . ?
O3A C3A C2A 109(3) . . ?
C3A C4A C5A 119(4) . . ?
C3A C4A H4AA 120.6 . . ?
C5A C4A H4AA 120.6 . . ?
C1A C2A C3A 115(3) . . ?
C1A C2A H2AA 122.4 . . ?
C3A C2A H2AA 122.4 . . ?
C10A C1A C2A 113(4) . . ?
C10A C1A H1AA 123.4 . . ?
C2A C1A H1AA 123.4 . . ?
C5A C10A C1A 127(4) . . ?
C5A C10A C9A 120(5) . . ?
C1A C10A C9A 113(5) . . ?
C2C C3C C4C 122(5) . . ?
C2C C3C O3A 131(5) . . ?
C4C C3C O3A 107(3) . . ?
C3C C4C C5A 117(4) . . ?
C3C C4C H4C 121.6 . . ?
C5A C4C H4C 121.6 . . ?
C3C C2C C1C 127(5) . . ?
C3C C2C H2C 116.6 . . ?
C1C C2C H2C 116.6 . . ?
C10C C1C C2C 126(5) . . ?
C10C C1C H1C 117.0 . . ?
C2C C1C H1C 117.0 . . ?
C1C C10C C5A 111(4) . . ?
C1C C10C C9A 129(6) . . ?
C5A C10C C9A 120(5) . . ?
C28A C27A C26A 122.0(13) . . ?
C28A C27A H27A 119.0 . . ?
C26A C27A H27A 119.0 . . ?
C31A C30A C29A 118.7(12) . . ?
C31A C30A H30A 120.7 . . ?
C29A C30A H30A 120.7 . . ?
C29A N2A C32A 123(2) . . ?
C29A N2A C34A 120.0(12) . . ?
C32A N2A C34A 115(2) . . ?
C29A N2A C32C 123(4) . . ?
C34A N2A C32C 114(4) . . ?
C33A C32A N2A 106(3) . . ?
C33A C32A H32A 110.5 . . ?
N2A C32A H32A 110.5 . . ?
C33A C32A H32B 110.5 . . ?
N2A C32A H32B 110.5 . . ?
H32A C32A H32B 108.7 . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A H33B 120.0 . . ?
H33A C33A H33B 120.0 . . ?
C32A C33A H1AC 109.5 . . ?
H33A C33A H1AC 82.4 . . ?
H33B C33A H1AC 78.4 . . ?
C33C C32C N2A 123(6) . . ?
C33C C32C H32C 106.5 . . ?
N2A C32C H32C 106.5 . . ?
C33C C32C H32D 106.5 . . ?
N2A C32C H32D 106.5 . . ?
H32C C32C H32D 106.5 . . ?
C32C C33C H33F 109.5 . . ?
C32C C33C H33E 109.5 . . ?
H33F C33C H33E 109.5 . . ?
C32C C33C H33C 109.5 . . ?
H33F C33C H33C 109.5 . . ?
H33E C33C H33C 109.5 . . ?
C22A N1A C24A 127.0(12) . . ?
C22A N1A H1F 116.5 . . ?
C24A N1A H1F 116.5 . . ?
C12 C13 C14 110.0(12) . . ?
C12 C13 C17 116.6(12) . . ?
C14 C13 C17 100.7(12) . . ?
C12 C13 C18 111.8(13) . . ?
C14 C13 C18 113.1(11) . . ?
C17 C13 C18 104.2(11) . . ?
C8 C14 C13 113.4(11) . . ?
C8 C14 C15 121.1(12) . . ?
C13 C14 C15 103.8(11) . . ?
C8 C14 H14 105.8 . . ?
C13 C14 H14 105.8 . . ?
C15 C14 H14 105.8 . . ?
O22A C22A N1A 124.2(13) . . ?
O22A C22A C21C 119.6(18) . . ?
N1A C22A C21C 115.3(17) . . ?
O22A C22A C21A 127.9(16) . . ?
N1A C22A C21A 107.4(14) . . ?
C20A C21A C22A 112(2) . . ?
C20A C21A H21A 109.1 . . ?
C22A C21A H21A 109.1 . . ?
C20A C21A H21B 109.1 . . ?
C22A C21A H21B 109.1 . . ?
H21A C21A H21B 107.9 . . ?
C19A C20A C21A 110(3) . . ?
C19A C20A H20A 109.7 . . ?
C21A C20A H20A 109.7 . . ?
C19A C20A H20B 109.7 . . ?
C21A C20A H20B 109.7 . . ?
H20A C20A H20B 108.2 . . ?
O19A C19A O3A 122(3) . . ?
O19A C19A C20A 128(3) . . ?
O3A C19A C20A 110(3) . . ?
C20C C21C C22A 109(3) . . ?
C20C C21C H21H 109.8 . . ?
C22A C21C H21H 109.8 . . ?
C20C C21C H21I 109.8 . . ?
C22A C21C H21I 109.8 . . ?
H21H C21C H21I 108.3 . . ?
C21C C20C C19C 116(3) . . ?
C21C C20C H20H 108.3 . . ?
C19C C20C H20H 108.3 . . ?
C21C C20C H20I 108.3 . . ?
C19C C20C H20I 108.3 . . ?
H20H C20C H20I 107.4 . . ?
O19C C19C O3A 124(3) . . ?
O19C C19C C20C 120(4) . . ?
O3A C19C C20C 116(3) . . ?
C10 C9 C11 115(3) . . ?
C10 C9 C8 109(3) . . ?
C11 C9 C8 111.8(11) . . ?
C11 C9 C10B 110(2) . . ?
C8 C9 C10B 111(2) . . ?
C10 C9 H1A 109.5 . . ?
C11 C9 H1A 100.0 . . ?
C8 C9 H1A 111.3 . . ?
C24 C25 C26 120.1(12) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C29 C30 C31 119.0(12) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C14A C8A C9A 109.6(11) . . ?
C14A C8A C7A 113.1(11) . . ?
C9A C8A C7A 108.9(12) . . ?
C14A C8A H8A 108.4 . . ?
C9A C8A H8A 108.4 . . ?
C7A C8A H8A 108.4 . . ?
C27A C28A C29A 120.7(13) . . ?
C27A C28A H28A 119.6 . . ?
C29A C28A H28A 119.6 . . ?
C8A C14A C15A 123.3(12) . . ?
C8A C14A C13A 112.4(10) . . ?
C15A C14A C13A 102.4(11) . . ?
C8A C14A H14A 105.8 . . ?
C15A C14A H14A 105.8 . . ?
C13A C14A H14A 105.8 . . ?
C4 C5 C10 129(3) . . ?
C10B C5 C4B 112(3) . . ?
C4 C5 C6 114(2) . . ?
C10 C5 C6 117(2) . . ?
C10B C5 C6 124(2) . . ?
C4B C5 C6 124(2) . . ?
O2A C23A O1A 115.6(13) . . ?
O2A C23A C24A 126.4(12) . . ?
O1A C23A C24A 118.0(13) . . ?
N2A C29A C30A 123.7(13) . . ?
N2A C29A C28A 119.0(13) . . ?
C30A C29A C28A 117.2(12) . . ?
C30A C31A C26A 125.3(13) . . ?
C30A C31A O1A 114.6(11) . . ?
C26A C31A O1A 120.0(11) . . ?
C27 C28 C29 122.1(12) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C26 C31 C30 125.6(12) . . ?
C26 C31 O1 119.0(11) . . ?
C30 C31 O1 115.3(11) . . ?
C28 C27 C26 121.8(12) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
N2 C34 C35 113.1(12) . . ?
N2 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
N2 C34 H34B 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
O22 C22 N1 121.7(11) . . ?
O22 C22 C21B 121.9(18) . . ?
N1 C22 C21B 116.1(18) . . ?
O22 C22 C21 127.4(15) . . ?
N1 C22 C21 109.2(14) . . ?
C20 C21 C22 110(2) . . ?
C20 C21 H21G 109.6 . . ?
C22 C21 H21G 109.6 . . ?
C20 C21 H21E 109.6 . . ?
C22 C21 H21E 109.6 . . ?
H21G C21 H21E 108.2 . . ?
C19 C20 C21 109(3) . . ?
C19 C20 H20D 109.8 . . ?
C21 C20 H20D 109.8 . . ?
C19 C20 H20E 109.8 . . ?
C21 C20 H20E 109.8 . . ?
H20D C20 H20E 108.2 . . ?
O19 C19 O3 121(3) . . ?
O19 C19 C20 126(3) . . ?
O3 C19 C20 113(3) . . ?
C22 C21B C20B 115(3) . . ?
C22 C21B H21C 108.5 . . ?
C20B C21B H21C 108.5 . . ?
C22 C21B H21D 108.5 . . ?
C20B C21B H21D 108.5 . . ?
H21C C21B H21D 107.5 . . ?
C21B C20B C19B 108(3) . . ?
C21B C20B H20F 110.1 . . ?
C19B C20B H20F 110.1 . . ?
C21B C20B H20G 110.1 . . ?
C19B C20B H20G 110.1 . . ?
H20F C20B H20G 108.4 . . ?
O19B C19B O3 121(3) . . ?
O19B C19B C20B 132(4) . . ?
O3 C19B C20B 106(3) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O17A C17A C13A 126.6(18) . . ?
O17A C17A C16A 124.4(17) . . ?
C13A C17A C16A 109.1(15) . . ?
C24A C25A C26A 120.3(13) . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A H25A 119.9 . . ?
C14A C15A C16A 104.6(12) . . ?
C14A C15A H15A 110.8 . . ?
C16A C15A H15A 110.8 . . ?
C14A C15A H15B 110.8 . . ?
C16A C15A H15B 110.8 . . ?
H15A C15A H15B 108.9 . . ?
C14 C15 C16 104.0(13) . . ?
C14 C15 H15C 111.0 . . ?
C16 C15 H15C 111.0 . . ?
C14 C15 H15D 111.0 . . ?
C16 C15 H15D 111.0 . . ?
H15C C15 H15D 109.0 . . ?
C8A C7A C6A 108.6(12) . . ?
C8A C7A H7AA 110.0 . . ?
C6A C7A H7AA 110.0 . . ?
C8A C7A H7AB 110.0 . . ?
C6A C7A H7AB 110.0 . . ?
H7AA C7A H7AB 108.4 . . ?
O2 C23 O1 118.5(12) . . ?
O2 C23 C24 123.2(12) . . ?
O1 C23 C24 118.3(12) . . ?
C4A C5A C10A 124(3) . . ?
C4A C5A C6A 112(2) . . ?
C10C C5A C6A 123(3) . . ?
C10A C5A C6A 123(3) . . ?
C10C C5A C4C 115(3) . . ?
C6A C5A C4C 121(2) . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C29 N2 C34 121.3(11) . . ?
C29 N2 C32 120.3(13) . . ?
C34 N2 C32 116.1(13) . . ?
C29 N2 C32B 117(2) . . ?
C34 N2 C32B 115(2) . . ?
N2 C32 C33 112.0(19) . . ?
N2 C32 H32H 109.2 . . ?
C33 C32 H32H 109.2 . . ?
N2 C32 H32E 109.2 . . ?
C33 C32 H32E 109.2 . . ?
H32H C32 H32E 107.9 . . ?
C32 C33 H33M 109.5 . . ?
C32 C33 H33K 109.5 . . ?
H33M C33 H33K 109.5 . . ?
C32 C33 H33L 109.5 . . ?
H33M C33 H33L 109.5 . . ?
H33K C33 H33L 109.5 . . ?
C33B C32B N2 103(4) . . ?
C33B C32B H32F 111.2 . . ?
N2 C32B H32F 111.2 . . ?
C33B C32B H32G 111.2 . . ?
N2 C32B H32G 111.2 . . ?
H32F C32B H32G 109.1 . . ?
C32B C33B H33H 109.5 . . ?
C32B C33B H33I 109.5 . . ?
H33H C33B H33I 109.5 . . ?
C32B C33B H33J 109.5 . . ?
H33H C33B H33J 109.5 . . ?
H33I C33B H33J 109.5 . . ?
C17A C13A C12A 114.6(13) . . ?
C17A C13A C18A 106.7(12) . . ?
C12A C13A C18A 111.8(12) . . ?
C17A C13A C14A 102.3(12) . . ?
C12A C13A C14A 108.5(11) . . ?
C18A C13A C14A 112.8(11) . . ?
C8A C9A C10A 113(3) . . ?
C8A C9A C10C 113(3) . . ?
C8A C9A C11A 111.0(11) . . ?
C10A C9A C11A 114(3) . . ?
C10C C9A C11A 114(3) . . ?
C8A C9A H1BC 109.5 . . ?
C10A C9A H1BC 112.4 . . ?
C11A C9A H1BC 95.9 . . ?
C34 C35 H35D 109.5 . . ?
C34 C35 H35E 109.5 . . ?
H35D C35 H35E 109.5 . . ?
C34 C35 H35F 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C17A C16A C15A 103.6(13) . . ?
C17A C16A H16A 111.0 . . ?
C15A C16A H16A 111.0 . . ?
C17A C16A H16B 111.0 . . ?
C15A C16A H16B 111.0 . . ?
H16A C16A H16B 109.0 . . ?
N2A C34A C35A 114.0(12) . . ?
N2A C34A H34C 108.7 . . ?
C35A C34A H34C 108.7 . . ?
N2A C34A H34D 108.7 . . ?
C35A C34A H34D 108.7 . . ?
H34C C34A H34D 107.6 . . ?
C25 C24 N1 128.1(12) . . ?
C25 C24 C23 119.3(12) . . ?
N1 C24 C23 112.5(12) . . ?
C8 C7 C6 110.4(10) . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N2 C29 C30 120.4(12) . . ?
N2 C29 C28 122.5(12) . . ?
C30 C29 C28 117.1(12) . . ?
C14 C8 C7 114.4(11) . . ?
C14 C8 C9 108.6(11) . . ?
C7 C8 C9 108.2(11) . . ?
C14 C8 H8 108.5 . . ?
C7 C8 H8 108.5 . . ?
C9 C8 H8 108.5 . . ?
C5 C6 C7 114.1(11) . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O17 C17 C16 124.4(17) . . ?
O17 C17 C13 126.6(18) . . ?
C16 C17 C13 108.9(14) . . ?
C9 C11 C12 113.5(12) . . ?
C9 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C9 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C13A C12A C11A 110.5(11) . . ?
C13A C12A H12A 109.5 . . ?
C11A C12A H12A 109.5 . . ?
C13A C12A H12B 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 108.1 . . ?
C13 C12 C11 110.2(11) . . ?
C13 C12 H12C 109.6 . . ?
C11 C12 H12C 109.6 . . ?
C13 C12 H12D 109.6 . . ?
C11 C12 H12D 109.6 . . ?
H12C C12 H12D 108.1 . . ?
C31 C26 C27 114.2(11) . . ?
C31 C26 C25 120.1(12) . . ?
C27 C26 C25 125.7(12) . . ?
C17 C16 C15 104.3(14) . . ?
C17 C16 H16C 110.9 . . ?
C15 C16 H16C 110.9 . . ?
C17 C16 H16D 110.9 . . ?
C15 C16 H16D 110.9 . . ?
H16C C16 H16D 108.9 . . ?
C12A C11A C9A 114.4(11) . . ?
C12A C11A H11C 108.7 . . ?
C9A C11A H11C 108.7 . . ?
C12A C11A H11D 108.7 . . ?
C9A C11A H11D 108.7 . . ?
H11C C11A H11D 107.6 . . ?
C5A C6A C7A 112.7(12) . . ?
C5A C6A H6AA 109.0 . . ?
C7A C6A H6AA 109.0 . . ?
C5A C6A H6AB 109.0 . . ?
C7A C6A H6AB 109.0 . . ?
H6AA C6A H6AB 107.8 . . ?

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
C19 O3 C3 C2 120(4) . . . . ?
C19 O3 C3 C4 -67(5) . . . . ?
C2 C3 C4 C5 -6(6) . . . . ?
O3 C3 C4 C5 -180(3) . . . . ?
O3 C3 C2 C1 180(3) . . . . ?
C4 C3 C2 C1 7(6) . . . . ?
C3 C2 C1 C10 -2(6) . . . . ?
C2 C1 C10 C5 -4(6) . . . . ?
C2 C1 C10 C9 -180(3) . . . . ?
C19B O3 C3B C4B -77(6) . . . . ?
C19B O3 C3B C2B 105(3) . . . . ?
O3 C3B C4B C5 -168(3) . . . . ?
C2B C3B C4B C5 10(7) . . . . ?
C4B C3B C2B C1B -6(6) . . . . ?
O3 C3B C2B C1B 173(3) . . . . ?
C3B C2B C1B C10B -8(6) . . . . ?
C2B C1B C10B C5 17(7) . . . . ?
C2B C1B C10B C9 175(3) . . . . ?
C19A O3A C3A C4A -93(5) . . . . ?
C19A O3A C3A C2A 93(4) . . . . ?
O3A C3A C4A C5A 176(3) . . . . ?
C2A C3A C4A C5A -11(5) . . . . ?
C4A C3A C2A C1A 2(5) . . . . ?
O3A C3A C2A C1A 177(3) . . . . ?
C3A C2A C1A C10A 2(5) . . . . ?
C2A C1A C10A C5A 3(7) . . . . ?
C2A C1A C10A C9A 178(3) . . . . ?
C19C O3A C3C C2C 78(7) . . . . ?
C19C O3A C3C C4C -107(3) . . . . ?
C2C C3C C4C C5A 13(7) . . . . ?
O3A C3C C4C C5A -163(2) . . . . ?
C4C C3C C2C C1C -4(8) . . . . ?
O3A C3C C2C C1C 170(3) . . . . ?
C3C C2C C1C C10C 2(8) . . . . ?
C2C C1C C10C C5A -8(7) . . . . ?
C2C C1C C10C C9A 177(4) . . . . ?
C31A C26A C27A C28A -3(2) . . . . ?
C25A C26A C27A C28A -177.8(13) . . . . ?
C29A N2A C32A C33A 100(3) . . . . ?
C34A N2A C32A C33A -95(3) . . . . ?
C29A N2A C32C C33C 113(7) . . . . ?
C34A N2A C32C C33C -87(8) . . . . ?
C25A C24A N1A C22A -21(2) . . . . ?
C23A C24A N1A C22A 159.2(14) . . . . ?
C12 C13 C14 C8 -60.8(15) . . . . ?
C17 C13 C14 C8 175.5(12) . . . . ?
C18 C13 C14 C8 65.0(16) . . . . ?
C12 C13 C14 C15 165.8(11) . . . . ?
C17 C13 C14 C15 42.2(14) . . . . ?
C18 C13 C14 C15 -68.4(14) . . . . ?
C24A N1A C22A O22A 2(2) . . . . ?
C24A N1A C22A C21C 171.2(19) . . . . ?
C24A N1A C22A C21A -170.7(18) . . . . ?
O22A C22A C21A C20A 5(4) . . . . ?
N1A C22A C21A C20A 177(3) . . . . ?
C22A C21A C20A C19A 178(3) . . . . ?
C3A O3A C19A O19A -11(5) . . . . ?
C3A O3A C19A C20A 168(3) . . . . ?
C21A C20A C19A O19A -34(5) . . . . ?
C21A C20A C19A O3A 148(3) . . . . ?
O22A C22A C21C C20C -58(4) . . . . ?
N1A C22A C21C C20C 132(3) . . . . ?
C22A C21C C20C C19C -166(3) . . . . ?
C3C O3A C19C O19C 16(5) . . . . ?
C3C O3A C19C C20C -169(3) . . . . ?
C21C C20C C19C O19C 28(5) . . . . ?
C21C C20C C19C O3A -148(4) . . . . ?
C5 C10 C9 C11 -152(3) . . . . ?
C1 C10 C9 C11 23(5) . . . . ?
C5 C10 C9 C8 -25(5) . . . . ?
C1 C10 C9 C8 150(3) . . . . ?
C1B C10B C9 C11 44(5) . . . . ?
C5 C10B C9 C11 -157(3) . . . . ?
C1B C10B C9 C8 168(4) . . . . ?
C5 C10B C9 C8 -33(4) . . . . ?
C26A C27A C28A C29A 2(2) . . . . ?
C9A C8A C14A C15A -174.3(12) . . . . ?
C7A C8A C14A C15A -52.6(19) . . . . ?
C9A C8A C14A C13A 62.4(15) . . . . ?
C7A C8A C14A C13A -175.9(13) . . . . ?
C3 C4 C5 C10 0(5) . . . . ?
C3 C4 C5 C6 175(2) . . . . ?
C9 C10 C5 C4 -180(4) . . . . ?
C1 C10 C5 C4 4(5) . . . . ?
C9 C10 C5 C6 4(5) . . . . ?
C1 C10 C5 C6 -171(2) . . . . ?
C1B C10B C5 C4B -13(5) . . . . ?
C9 C10B C5 C4B -171(3) . . . . ?
C1B C10B C5 C6 171(3) . . . . ?
C9 C10B C5 C6 13(5) . . . . ?
C3B C4B C5 C10B -2(6) . . . . ?
C3B C4B C5 C6 174(5) . . . . ?
C31A O1A C23A O2A 177.9(11) . . . . ?
C31A O1A C23A C24A -2.6(19) . . . . ?
C25A C24A C23A O2A 178.5(14) . . . . ?
N1A C24A C23A O2A -2(2) . . . . ?
C25A C24A C23A O1A -1(2) . . . . ?
N1A C24A C23A O1A 178.4(11) . . . . ?
C32A N2A C29A C30A 157(2) . . . . ?
C34A N2A C29A C30A -7(2) . . . . ?
C32C N2A C29A C30A 151(4) . . . . ?
C32A N2A C29A C28A -26(3) . . . . ?
C34A N2A C29A C28A 169.7(13) . . . . ?
C32C N2A C29A C28A -32(4) . . . . ?
C31A C30A C29A N2A -178.8(13) . . . . ?
C31A C30A C29A C28A 4(2) . . . . ?
C27A C28A C29A N2A 179.9(13) . . . . ?
C27A C28A C29A C30A -3(2) . . . . ?
C29A C30A C31A C26A -5(2) . . . . ?
C29A C30A C31A O1A 176.8(11) . . . . ?
C27A C26A C31A C30A 4(2) . . . . ?
C25A C26A C31A C30A 179.7(14) . . . . ?
C27A C26A C31A O1A -177.8(12) . . . . ?
C25A C26A C31A O1A -2(2) . . . . ?
C23A O1A C31A C30A -177.5(12) . . . . ?
C23A O1A C31A C26A 4.2(19) . . . . ?
C29 C30 C31 C26 1(2) . . . . ?
C29 C30 C31 O1 -175.8(11) . . . . ?
C23 O1 C31 C26 -3.2(18) . . . . ?
C23 O1 C31 C30 173.7(11) . . . . ?
C29 C28 C27 C26 -1(2) . . . . ?
C24 N1 C22 O22 -4(2) . . . . ?
C24 N1 C22 C21B -176.6(18) . . . . ?
C24 N1 C22 C21 162.6(17) . . . . ?
O22 C22 C21 C20 -24(4) . . . . ?
N1 C22 C21 C20 171(2) . . . . ?
C22 C21 C20 C19 178(3) . . . . ?
C3 O3 C19 O19 17(6) . . . . ?
C3 O3 C19 C20 -163(3) . . . . ?
C21 C20 C19 O19 14(6) . . . . ?
C21 C20 C19 O3 -166(3) . . . . ?
O22 C22 C21B C20B 31(4) . . . . ?
N1 C22 C21B C20B -156(3) . . . . ?
C22 C21B C20B C19B 173(3) . . . . ?
C3B O3 C19B O19B -13(5) . . . . ?
C3B O3 C19B C20B 170(3) . . . . ?
C21B C20B C19B O19B -3(7) . . . . ?
C21B C20B C19B O3 174(3) . . . . ?
N1A C24A C25A C26A -176.4(12) . . . . ?
C23A C24A C25A C26A 3(2) . . . . ?
C27A C26A C25A C24A 173.8(14) . . . . ?
C31A C26A C25A C24A -1(2) . . . . ?
C8A C14A C15A C16A -166.7(13) . . . . ?
C13A C14A C15A C16A -39.0(15) . . . . ?
C8 C14 C15 C16 -167.6(12) . . . . ?
C13 C14 C15 C16 -38.8(14) . . . . ?
C14A C8A C7A C6A 172.2(12) . . . . ?
C9A C8A C7A C6A -65.7(16) . . . . ?
C31 O1 C23 O2 -173.5(11) . . . . ?
C31 O1 C23 C24 3.8(18) . . . . ?
C3A C4A C5A C10A 16(5) . . . . ?
C3A C4A C5A C6A -176(3) . . . . ?
C1C C10C C5A C6A -171(3) . . . . ?
C9A C10C C5A C6A 5(6) . . . . ?
C1C C10C C5A C4C 16(6) . . . . ?
C9A C10C C5A C4C -169(4) . . . . ?
C1A C10A C5A C4A -12(8) . . . . ?
C9A C10A C5A C4A 172(3) . . . . ?
C1A C10A C5A C6A -179(4) . . . . ?
C9A C10A C5A C6A 5(6) . . . . ?
C3C C4C C5A C10C -19(4) . . . . ?
C3C C4C C5A C6A 167(2) . . . . ?
C35 C34 N2 C29 -89.8(16) . . . . ?
C35 C34 N2 C32 73.0(18) . . . . ?
C35 C34 N2 C32B 121(2) . . . . ?
C29 N2 C32 C33 -108.6(18) . . . . ?
C34 N2 C32 C33 88(2) . . . . ?
C29 N2 C32B C33B 96(3) . . . . ?
C34 N2 C32B C33B -113(3) . . . . ?
O17A C17A C13A C12A 35(3) . . . . ?
C16A C17A C13A C12A -146.4(15) . . . . ?
O17A C17A C13A C18A -90(2) . . . . ?
C16A C17A C13A C18A 89.4(16) . . . . ?
O17A C17A C13A C14A 152(2) . . . . ?
C16A C17A C13A C14A -29.2(18) . . . . ?
C8A C14A C13A C17A 176.1(13) . . . . ?
C15A C14A C13A C17A 41.7(15) . . . . ?
C8A C14A C13A C12A -62.4(15) . . . . ?
C15A C14A C13A C12A 163.2(12) . . . . ?
C8A C14A C13A C18A 61.9(15) . . . . ?
C15A C14A C13A C18A -72.5(14) . . . . ?
C14A C8A C9A C10A 177(3) . . . . ?
C7A C8A C9A C10A 52(3) . . . . ?
C14A C8A C9A C10C 177(3) . . . . ?
C7A C8A C9A C10C 52(3) . . . . ?
C14A C8A C9A C11A -54.1(15) . . . . ?
C7A C8A C9A C11A -178.2(12) . . . . ?
C5A C10A C9A C8A -22(6) . . . . ?
C1A C10A C9A C8A 162(3) . . . . ?
C5A C10A C9A C11A -150(4) . . . . ?
C1A C10A C9A C11A 34(5) . . . . ?
C1C C10C C9A C8A 153(5) . . . . ?
C5A C10C C9A C8A -22(6) . . . . ?
C1C C10C C9A C11A 25(7) . . . . ?
C5A C10C C9A C11A -150(4) . . . . ?
O17A C17A C16A C15A -176(2) . . . . ?
C13A C17A C16A C15A 5.3(19) . . . . ?
C14A C15A C16A C17A 21.1(18) . . . . ?
C29A N2A C34A C35A 85.7(16) . . . . ?
C32A N2A C34A C35A -80(2) . . . . ?
C32C N2A C34A C35A -74(4) . . . . ?
C26 C25 C24 N1 175.4(12) . . . . ?
C26 C25 C24 C23 -6(2) . . . . ?
C22 N1 C24 C25 19(2) . . . . ?
C22 N1 C24 C23 -160.0(13) . . . . ?
O2 C23 C24 C25 178.1(13) . . . . ?
O1 C23 C24 C25 1.0(19) . . . . ?
O2 C23 C24 N1 -3.2(19) . . . . ?
O1 C23 C24 N1 179.7(11) . . . . ?
C34 N2 C29 C30 13(2) . . . . ?
C32 N2 C29 C30 -149.5(16) . . . . ?
C32B N2 C29 C30 161(2) . . . . ?
C34 N2 C29 C28 -169.0(14) . . . . ?
C32 N2 C29 C28 29(2) . . . . ?
C32B N2 C29 C28 -21(3) . . . . ?
C31 C30 C29 N2 177.3(12) . . . . ?
C31 C30 C29 C28 -1(2) . . . . ?
C27 C28 C29 N2 -177.4(13) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C13 C14 C8 C7 179.7(12) . . . . ?
C15 C14 C8 C7 -55.9(18) . . . . ?
C13 C14 C8 C9 58.7(15) . . . . ?
C15 C14 C8 C9 -176.9(12) . . . . ?
C6 C7 C8 C14 173.7(11) . . . . ?
C6 C7 C8 C9 -65.1(14) . . . . ?
C10 C9 C8 C14 179(2) . . . . ?
C11 C9 C8 C14 -53.2(14) . . . . ?
C10B C9 C8 C14 -176(2) . . . . ?
C10 C9 C8 C7 54(3) . . . . ?
C11 C9 C8 C7 -177.9(11) . . . . ?
C10B C9 C8 C7 59(2) . . . . ?
C4 C5 C6 C7 171(2) . . . . ?
C10 C5 C6 C7 -13(3) . . . . ?
C10B C5 C6 C7 -18(3) . . . . ?
C4B C5 C6 C7 166(2) . . . . ?
C8 C7 C6 C5 43.8(16) . . . . ?
C12 C13 C17 O17 29(2) . . . . ?
C14 C13 C17 O17 147.7(17) . . . . ?
C18 C13 C17 O17 -95.0(19) . . . . ?
C12 C13 C17 C16 -149.7(13) . . . . ?
C14 C13 C17 C16 -30.7(15) . . . . ?
C18 C13 C17 C16 86.6(14) . . . . ?
C10 C9 C11 C12 177(3) . . . . ?
C8 C9 C11 C12 51.8(16) . . . . ?
C10B C9 C11 C12 175(2) . . . . ?
C17A C13A C12A C11A 167.7(13) . . . . ?
C18A C13A C12A C11A -70.8(15) . . . . ?
C14A C13A C12A C11A 54.1(16) . . . . ?
C14 C13 C12 C11 54.6(15) . . . . ?
C17 C13 C12 C11 168.4(12) . . . . ?
C18 C13 C12 C11 -71.8(15) . . . . ?
C9 C11 C12 C13 -52.2(17) . . . . ?
C30 C31 C26 C27 -0.5(19) . . . . ?
O1 C31 C26 C27 176.0(11) . . . . ?
C30 C31 C26 C25 -178.6(13) . . . . ?
O1 C31 C26 C25 -2.1(18) . . . . ?
C28 C27 C26 C31 0(2) . . . . ?
C28 C27 C26 C25 178.4(13) . . . . ?
C24 C25 C26 C31 7(2) . . . . ?
C24 C25 C26 C27 -171.2(13) . . . . ?
O17 C17 C16 C15 -171.0(16) . . . . ?
C13 C17 C16 C15 7.4(16) . . . . ?
C14 C15 C16 C17 19.0(15) . . . . ?
C13A C12A C11A C9A -50.3(17) . . . . ?
C8A C9A C11A C12A 49.8(17) . . . . ?
C10A C9A C11A C12A 179(3) . . . . ?
C10C C9A C11A C12A 179(3) . . . . ?
C4A C5A C6A C7A 172.8(17) . . . . ?
C10C C5A C6A C7A -18(4) . . . . ?
C10A C5A C6A C7A -18(4) . . . . ?
C4C C5A C6A C7A 154.9(18) . . . . ?
C8A C7A C6A C5A 48.2(17) . . . . ?

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
N1 H1 O2A 0.86 2.18 3.011(14) 161.2 . yes
C2^a H2^a O2 0.93 2.46 3.20(4) 136.1 1_455 yes
C2B^b H2BA^b O2 0.93 2.39 3.20(4) 145.1 1_455 yes
C4C^b H4C^b O2A 0.93 2.53 3.43(5) 164.4 1_655 yes
N1A H1F O2 0.86 2.09 2.919(14) 162.3 . yes
C21A^a H21A^a O2 0.97 2.61 3.19(3) 118.4 . yes
C20A^a H20B^a O1A 0.97 2.57 3.53(4) 167.0 1_655 yes
C21C^b H21H^b O19B^b 0.97 2.15 2.90(4) 132.7 1_655 yes
C21C^b H21I^b O2 0.97 2.47 3.32(4) 145.3 . yes
C25 H25 O22 0.93 2.42 2.952(14) 116.5 . yes
C21^a H21E^a O2A 0.97 2.54 3.32(3) 137.2 . yes
C20^a H20D^a O1 0.97 2.59 3.48(4) 153.7 1_455 yes
C21B^b H21C^b O19C^b 0.97 2.63 3.58(4) 165.0 1_455 yes
C25A H25A O22A 0.93 2.42 2.940(16) 115.4 . yes
C33B^b H33J^b O17 0.96 2.43 3.34(5) 159.0 1_844 yes
C16A H16B O17 0.97 2.56 3.25(2) 128.4 1_944 yes

_refine_diff_density_max         0.213
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_rsclau09
_database_code_depnum_ccdc_archive 'CCDC 2325001'
loop_
_audit_author_name
_audit_author_address
'Claudia Mireya Ramirez Lozano'
;Centro de Investigacion y Estudios Avanzados del Instituto Politecnico Nacional 
Mexico
;
_audit_update_record             
;
2024-01-11 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H50 N2 O6'
_chemical_formula_weight         630.80

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   13.6252(16)
_cell_length_b                   18.037(2)
_cell_length_c                   27.681(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.174(3)
_cell_angle_gamma                90
_cell_volume                     6733.8(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.06

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44802
_diffrn_reflns_av_unetI/netI     0.1179
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         24.569
_diffrn_reflns_theta_full        24.569
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             22411
_reflns_number_gt                11740
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²+5.1845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(19)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         22411
_refine_ls_number_parameters     1678
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1899
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.2156
_refine_ls_wR_factor_gt          0.1660
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.004
_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
O1 O 0.5253(4) 0.4254(4) 0.6742(2) 0.0368(16) Uani 1 1 d . . . . .
O20 O 1.1106(6) 0.3750(6) 1.4212(3) 0.090(3) Uani 1 1 d . . . . .
O22 O 0.7339(10) 0.3351(8) 0.9720(4) 0.146(5) Uani 1 1 d . . . . .
O25 O 0.4640(5) 0.4191(4) 0.8566(2) 0.0523(19) Uani 1 1 d . . . . .
O2 O 0.6656(4) 0.4237(4) 0.7243(2) 0.0389(16) Uani 1 1 d . . . . .
O1A O 0.9427(4) 0.4064(4) 0.8722(2) 0.0330(15) Uani 1 1 d . . . . .
O22A O 0.7003(6) 0.4034(5) 0.5659(3) 0.066(2) Uani 1 1 d . . . . .
O20A O 0.2638(6) 0.3785(5) 0.1435(3) 0.070(2) Uani 1 1 d . . . . .
O25A O 1.0053(5) 0.4173(5) 0.6901(2) 0.056(2) Uani 1 1 d . . . . .
O2A O 0.8021(4) 0.4097(4) 0.8221(2) 0.0385(16) Uani 1 1 d . . . . .
O3B O 0.5010(5) 0.6781(4) 0.4679(2) 0.056(2) Uani 1 1 d . . . . .
O1B O 0.7254(4) 0.5867(3) 0.7954(2) 0.0347(15) Uani 1 1 d . . . . .
O22B O 0.4249(6) 0.5936(5) 0.5097(3) 0.074(3) Uani 1 1 d . . . . .
O20B O 0.1506(6) 0.6236(5) 0.0480(3) 0.076(3) Uani 1 1 d . . . . .
O25B O 0.7702(5) 0.5983(5) 0.6105(2) 0.069(2) Uani 1 1 d . . . . .
O2B O 0.5815(4) 0.5837(4) 0.7473(2) 0.0369(16) Uani 1 1 d . . . . .
O1C O 0.3029(4) 0.6218(4) 0.6060(2) 0.0366(16) Uani 1 1 d . . . . .
O22C O 0.5191(7) 0.7001(5) 0.8991(3) 0.077(3) Uani 1 1 d . . . . .
O20C O 0.8917(7) 0.6666(7) 1.3571(3) 0.107(4) Uani 1 1 d . . . . .
O25C O 0.2578(5) 0.5826(4) 0.7891(2) 0.0525(19) Uani 1 1 d . . . . .
O2C O 0.4447(4) 0.6255(4) 0.6546(2) 0.0474(18) Uani 1 1 d . . . . .
O3C O 0.4487(5) 0.6383(4) 0.9535(2) 0.057(2) Uani 1 1 d . . . . .
O3 O 0.6762(7) 0.4073(5) 1.0222(3) 0.093(3) Uani 1 1 d . . . . .
O3A O 0.8207(5) 0.3641(6) 0.5258(3) 0.080(3) Uani 1 1 d . . . . .
N1 N 0.5799(5) 0.4179(5) 0.8060(3) 0.0380(19) Uani 1 1 d . . . . .
H1 H 0.644260 0.417367 0.805442 0.046 Uiso 1 1 calc R U . . .
N2 N 0.2343(5) 0.4214(5) 0.5566(3) 0.047(2) Uani 1 1 d . . . . .
N2A N 1.2324(5) 0.3955(5) 0.9902(3) 0.044(2) Uani 1 1 d . . . . .
N1A N 0.8887(5) 0.4147(5) 0.7408(3) 0.037(2) Uani 1 1 d . . . . .
H5 H 0.824347 0.414317 0.741424 0.045 Uiso 1 1 calc R U . . .
N1B N 0.6610(5) 0.5945(5) 0.6646(3) 0.039(2) Uani 1 1 d . . . . .
H7 H 0.597363 0.595653 0.667086 0.046 Uiso 1 1 calc R U . . .
N2B N 1.0178(5) 0.5988(5) 0.9098(3) 0.046(2) Uani 1 1 d . . . . .
N2C N 0.0074(5) 0.6135(5) 0.4924(3) 0.049(2) Uani 1 1 d . . . . .
N1C N 0.3657(5) 0.6053(4) 0.7364(3) 0.036(2) Uani 1 1 d . . . . .
H13 H 0.429022 0.612203 0.734607 0.044 Uiso 1 1 calc R U . . .
C21 C 1.2200(8) 0.3017(9) 1.3811(5) 0.098(5) Uani 1 1 d . . . . .
H1A H 1.223646 0.303172 1.346021 0.146 Uiso 1 1 calc R U . . .
H1B H 1.229914 0.250730 1.392993 0.146 Uiso 1 1 calc R U . . .
H1C H 1.271577 0.333720 1.398373 0.146 Uiso 1 1 calc R U . . .
C20 C 1.1198(8) 0.3287(7) 1.3902(5) 0.058(3) Uani 1 1 d . . . . .
C17 C 1.0329(7) 0.2941(6) 1.3592(4) 0.045(3) Uani 1 1 d . . . . .
H3 H 1.051849 0.242965 1.350108 0.054 Uiso 1 1 calc R U . . .
C13 C 0.9976(6) 0.3385(6) 1.3114(3) 0.038(3) Uani 1 1 d . . . . .
C14 C 0.8991(6) 0.2969(5) 1.2948(3) 0.037(2) Uani 1 1 d . . . . .
H5A H 0.916615 0.244716 1.287363 0.045 Uiso 1 1 calc R U . . .
C8 C 0.8401(6) 0.3282(6) 1.2490(3) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.814309 0.378141 1.256709 0.046 Uiso 1 1 calc R U . . .
C9 C 0.9030(6) 0.3368(6) 1.2073(3) 0.039(2) Uani 1 1 d . . . . .
H7A H 0.910334 0.285716 1.194304 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8453(7) 0.3812(6) 1.1652(4) 0.046(3) Uani 1 1 d . . . . .
C1 C 0.8973(8) 0.3769(7) 1.1200(4) 0.057(3) Uani 1 1 d . . . . .
H9A H 0.913891 0.324338 1.114644 0.068 Uiso 1 1 calc R U . . .
H9B H 0.960521 0.404514 1.126674 0.068 Uiso 1 1 calc R U . . .
C2 C 0.8390(10) 0.4070(8) 1.0725(4) 0.075(4) Uani 1 1 d . . . . .
H10A H 0.830675 0.461295 1.075184 0.090 Uiso 1 1 calc R U . . .
H10B H 0.876171 0.397139 1.044939 0.090 Uiso 1 1 calc R U . . .
C3 C 0.7391(9) 0.3704(7) 1.0630(4) 0.068(4) Uani 1 1 d . . . . .
H3A H 0.747429 0.317000 1.054875 0.082 Uiso 1 1 calc R U . . .
C28B C 0.8241(6) 0.6057(5) 0.7160(3) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.858470 0.612851 0.688797 0.041 Uiso 1 1 calc R U . . .
C22 C 0.6725(9) 0.3832(8) 0.9803(4) 0.069(4) Uani 1 1 d . . . . .
C23 C 0.6086(7) 0.4217(7) 0.9411(3) 0.051(3) Uani 1 1 d . . . . .
H14A H 0.615159 0.475839 0.946291 0.061 Uiso 1 1 calc R U . . .
H14B H 0.538626 0.408098 0.942480 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6334(7) 0.4032(7) 0.8917(3) 0.054(3) Uani 1 1 d . . . . .
H15A H 0.653270 0.350444 0.891410 0.065 Uiso 1 1 calc R U . . .
H15B H 0.691188 0.433389 0.885728 0.065 Uiso 1 1 calc R U . . .
C25 C 0.5500(7) 0.4162(6) 0.8505(3) 0.038(2) Uani 1 1 d . . . . .
C27 C 0.5189(6) 0.4205(5) 0.7606(3) 0.030(2) Uani 1 1 d . . . . .
C28 C 0.4199(6) 0.4222(5) 0.7521(3) 0.031(2) Uani 1 1 d . . . . .
H18 H 0.383549 0.423114 0.778991 0.037 Uiso 1 1 calc R U . . .
C30 C 0.2643(6) 0.4227(5) 0.6909(4) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.223972 0.424275 0.716171 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2196(6) 0.4208(5) 0.6437(3) 0.035(2) Uani 1 1 d . . . . .
H20 H 0.149333 0.417912 0.636918 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2772(6) 0.4229(6) 0.6040(3) 0.036(2) Uani 1 1 d . . . . .
C37 C 0.2950(7) 0.4114(7) 0.5174(3) 0.050(3) Uani 1 1 d . . . . .
H22A H 0.351268 0.446624 0.522425 0.060 Uiso 1 1 calc R U . . .
H22B H 0.254529 0.423554 0.485800 0.060 Uiso 1 1 calc R U . . .
C38 C 0.3354(8) 0.3328(7) 0.5150(4) 0.065(4) Uani 1 1 d . . . . .
H23A H 0.385081 0.331601 0.492666 0.097 Uiso 1 1 calc R U . . .
H23B H 0.280954 0.298928 0.503135 0.097 Uiso 1 1 calc R U . . .
H23C H 0.365951 0.317265 0.547614 0.097 Uiso 1 1 calc R U . . .
C36 C 0.0791(7) 0.3460(6) 0.5396(4) 0.059(3) Uani 1 1 d . . . . .
H24A H 0.007886 0.350924 0.528399 0.088 Uiso 1 1 calc R U . . .
H24B H 0.089278 0.322999 0.572024 0.088 Uiso 1 1 calc R U . . .
H24C H 0.109208 0.314890 0.516673 0.088 Uiso 1 1 calc R U . . .
C35 C 0.1265(6) 0.4212(6) 0.5423(4) 0.050(3) Uani 1 1 d . . . . .
H25A H 0.111120 0.445290 0.509986 0.060 Uiso 1 1 calc R U . . .
H25B H 0.096100 0.451677 0.566006 0.060 Uiso 1 1 calc R U . . .
C34 C 0.4231(6) 0.4246(5) 0.6649(3) 0.031(2) Uani 1 1 d . . . . .
C33 C 0.3824(6) 0.4239(5) 0.6171(3) 0.034(2) Uani 1 1 d . . . . .
H27 H 0.424114 0.423976 0.592372 0.041 Uiso 1 1 calc R U . . .
C26 C 0.5745(6) 0.4231(5) 0.7204(3) 0.030(2) Uani 1 1 d . . . . .
C19 C 0.8356(8) 0.4642(6) 1.1790(4) 0.053(3) Uani 1 1 d . . . . .
H29A H 0.790471 0.489295 1.153398 0.079 Uiso 1 1 calc R U . . .
H29B H 0.900991 0.487878 1.182155 0.079 Uiso 1 1 calc R U . . .
H29C H 0.809338 0.467810 1.210052 0.079 Uiso 1 1 calc R U . . .
C7 C 0.7523(7) 0.2786(6) 1.2300(4) 0.045(3) Uani 1 1 d . . . . .
H30A H 0.775825 0.226982 1.227776 0.054 Uiso 1 1 calc R U . . .
H30B H 0.703837 0.279442 1.253481 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7029(8) 0.3024(7) 1.1819(4) 0.054(3) Uani 1 1 d . . . . .
H31 H 0.638781 0.282842 1.171165 0.065 Uiso 1 1 calc R U . . .
C5 C 0.7412(7) 0.3498(6) 1.1516(4) 0.049(3) Uani 1 1 d . . . . .
C4 C 0.6805(9) 0.3765(7) 1.1051(4) 0.068(4) Uani 1 1 d . . . . .
H33A H 0.660904 0.428712 1.109009 0.081 Uiso 1 1 calc R U . . .
H33B H 0.619421 0.346334 1.098177 0.081 Uiso 1 1 calc R U . . .
C15 C 0.8501(6) 0.2947(6) 1.3411(3) 0.041(3) Uani 1 1 d . . . . .
H34A H 0.805750 0.251190 1.340813 0.049 Uiso 1 1 calc R U . . .
H34B H 0.810858 0.340251 1.344046 0.049 Uiso 1 1 calc R U . . .
C16 C 0.9368(7) 0.2891(6) 1.3837(4) 0.051(3) Uani 1 1 d . . . . .
H35A H 0.934211 0.241526 1.401257 0.061 Uiso 1 1 calc R U . . .
H35B H 0.933989 0.330334 1.407101 0.061 Uiso 1 1 calc R U . . .
C12 C 1.0609(7) 0.3301(6) 1.2704(3) 0.045(3) Uani 1 1 d . . . . .
H36A H 1.125808 0.354493 1.279906 0.054 Uiso 1 1 calc R U . . .
H36B H 1.072893 0.276864 1.264789 0.054 Uiso 1 1 calc R U . . .
C11 C 1.0089(7) 0.3648(6) 1.2236(4) 0.047(3) Uani 1 1 d . . . . .
H37A H 1.048955 0.355121 1.197138 0.057 Uiso 1 1 calc R U . . .
H37B H 1.006587 0.419206 1.228227 0.057 Uiso 1 1 calc R U . . .
C18 C 0.9811(7) 0.4203(6) 1.3231(4) 0.052(3) Uani 1 1 d . . . . .
H38A H 0.943663 0.444520 1.294543 0.078 Uiso 1 1 calc R U . . .
H38B H 1.045413 0.444970 1.331406 0.078 Uiso 1 1 calc R U . . .
H38C H 0.943803 0.423753 1.350759 0.078 Uiso 1 1 calc R U . . .
C38A C 1.3894(9) 0.4605(8) 1.0156(5) 0.085(4) Uani 1 1 d . . . . .
H39A H 1.459856 0.452649 1.027587 0.127 Uiso 1 1 calc R U . . .
H39B H 1.357974 0.485880 1.040692 0.127 Uiso 1 1 calc R U . . .
H39C H 1.382833 0.490979 0.986000 0.127 Uiso 1 1 calc R U . . .
C37A C 1.3397(8) 0.3868(7) 1.0041(4) 0.055(3) Uani 1 1 d . . . . .
H40A H 1.368254 0.362909 0.977057 0.066 Uiso 1 1 calc R U . . .
H40B H 1.352628 0.354164 1.033043 0.066 Uiso 1 1 calc R U . . .
C32A C 1.1890(6) 0.4026(5) 0.9421(3) 0.037(2) Uani 1 1 d . . . . .
C31A C 1.2460(6) 0.4136(6) 0.9042(3) 0.040(2) Uani 1 1 d . . . . .
H42 H 1.316067 0.416914 0.911865 0.048 Uiso 1 1 calc R U . . .
C30A C 1.2038(6) 0.4195(6) 0.8571(4) 0.042(3) Uani 1 1 d . . . . .
H43 H 1.245238 0.425879 0.832552 0.050 Uiso 1 1 calc R U . . .
C29A C 1.0992(6) 0.4165(5) 0.8431(3) 0.031(2) Uani 1 1 d . . . . .
C28A C 1.0486(6) 0.4189(5) 0.7942(3) 0.033(2) Uani 1 1 d . . . . .
H45 H 1.085349 0.422893 0.767649 0.040 Uiso 1 1 calc R U . . .
C27A C 0.9495(6) 0.4155(5) 0.7859(3) 0.029(2) Uani 1 1 d . . . . .
C25A C 0.9187(7) 0.4145(6) 0.6962(3) 0.038(2) Uani 1 1 d . . . . .
C24A C 0.8362(7) 0.4110(8) 0.6539(3) 0.068(4) Uani 1 1 d . . . . .
H48A H 0.787770 0.373320 0.661358 0.081 Uiso 1 1 calc R U . . .
H48B H 0.801775 0.459515 0.651316 0.081 Uiso 1 1 calc R U . . .
C23A C 0.8647(7) 0.3939(8) 0.6076(3) 0.063(4) Uani 1 1 d . . . . .
H49A H 0.902649 0.346951 0.611277 0.076 Uiso 1 1 calc R U . . .
H49B H 0.911199 0.433049 0.600103 0.076 Uiso 1 1 calc R U . . .
C22A C 0.7879(7) 0.3860(7) 0.5644(4) 0.053(3) Uani 1 1 d . . . . .
C3A C 0.7558(8) 0.3617(7) 0.4781(4) 0.056(3) Uani 1 1 d . . . . .
H51 H 0.799025 0.343741 0.454163 0.068 Uiso 1 1 calc R U . . .
C4A C 0.7155(8) 0.4362(7) 0.4585(4) 0.062(3) Uani 1 1 d . . . . .
H52A H 0.770336 0.472524 0.460435 0.075 Uiso 1 1 calc R U . . .
H52B H 0.666545 0.454682 0.478820 0.075 Uiso 1 1 calc R U . . .
C5A C 0.6662(7) 0.4294(6) 0.4057(4) 0.044(3) Uani 1 1 d . . . . .
C10A C 0.5868(7) 0.3685(6) 0.3970(4) 0.042(3) Uani 1 1 d . . . . .
C9A C 0.5611(7) 0.3531(6) 0.3413(3) 0.040(3) Uani 1 1 d . . . . .
H55 H 0.619753 0.326375 0.331819 0.048 Uiso 1 1 calc R U . . .
C11A C 0.4737(7) 0.3010(6) 0.3286(3) 0.041(3) Uani 1 1 d . . . . .
H56A H 0.415396 0.322418 0.341226 0.049 Uiso 1 1 calc R U . . .
H56B H 0.489368 0.253253 0.345578 0.049 Uiso 1 1 calc R U . . .
C12A C 0.4457(7) 0.2858(5) 0.2739(3) 0.043(3) Uani 1 1 d . . . . .
H57A H 0.499439 0.257209 0.261901 0.051 Uiso 1 1 calc R U . . .
H57B H 0.384538 0.255525 0.268503 0.051 Uiso 1 1 calc R U . . .
C13A C 0.4292(7) 0.3573(5) 0.2454(3) 0.039(2) Uani 1 1 d . . . . .
C17A C 0.4226(7) 0.3522(6) 0.1885(3) 0.043(3) Uani 1 1 d . . . . .
H59 H 0.470657 0.313499 0.180821 0.052 Uiso 1 1 calc R U . . .
C20A C 0.3229(8) 0.3317(7) 0.1632(4) 0.053(3) Uani 1 1 d . . . . .
C21A C 0.2900(10) 0.2537(7) 0.1651(5) 0.078(4) Uani 1 1 d . . . . .
H61A H 0.332862 0.221988 0.148405 0.117 Uiso 1 1 calc R U . . .
H61B H 0.221343 0.249402 0.149030 0.117 Uiso 1 1 calc R U . . .
H61C H 0.293889 0.238117 0.199262 0.117 Uiso 1 1 calc R U . . .
C35A C 1.1720(8) 0.3941(6) 1.0298(3) 0.050(3) Uani 1 1 d . . . . .
H62A H 1.115334 0.428429 1.021666 0.060 Uiso 1 1 calc R U . . .
H62B H 1.212375 0.412642 1.059962 0.060 Uiso 1 1 calc R U . . .
C36A C 1.1326(8) 0.3186(7) 1.0398(4) 0.071(4) Uani 1 1 d . . . . .
H63A H 1.091708 0.322129 1.066083 0.106 Uiso 1 1 calc R U . . .
H63B H 1.188171 0.284790 1.049563 0.106 Uiso 1 1 calc R U . . .
H63C H 1.092348 0.299760 1.010184 0.106 Uiso 1 1 calc R U . . .
C33A C 1.0849(6) 0.4011(5) 0.9294(3) 0.034(2) Uani 1 1 d . . . . .
H64 H 1.043156 0.395839 0.953940 0.041 Uiso 1 1 calc R U . . .
C34A C 1.0448(6) 0.4075(5) 0.8812(3) 0.031(2) Uani 1 1 d . . . . .
C26A C 0.8923(7) 0.4098(5) 0.8269(3) 0.034(2) Uani 1 1 d . . . . .
C2A C 0.6733(8) 0.3064(7) 0.4759(4) 0.063(3) Uani 1 1 d . . . . .
H67A H 0.622443 0.323997 0.495472 0.076 Uiso 1 1 calc R U . . .
H67B H 0.699169 0.258208 0.489320 0.076 Uiso 1 1 calc R U . . .
C1A C 0.6276(8) 0.2975(6) 0.4222(4) 0.055(3) Uani 1 1 d . . . . .
H68A H 0.678797 0.276972 0.403880 0.065 Uiso 1 1 calc R U . . .
H68B H 0.573210 0.260751 0.420349 0.065 Uiso 1 1 calc R U . . .
C6A C 0.6905(8) 0.4713(6) 0.3715(4) 0.050(3) Uani 1 1 d . . . . .
H6A H 0.742079 0.506223 0.380329 0.060 Uiso 1 1 calc R U . . .
C7A C 0.6450(7) 0.4694(6) 0.3200(4) 0.050(3) Uani 1 1 d . . . . .
H70A H 0.693725 0.448964 0.300208 0.059 Uiso 1 1 calc R U . . .
H70B H 0.629871 0.520826 0.308840 0.059 Uiso 1 1 calc R U . . .
C8A C 0.5504(6) 0.4237(5) 0.3104(3) 0.035(2) Uani 1 1 d . . . . .
H71 H 0.495032 0.453750 0.320428 0.041 Uiso 1 1 calc R U . . .
C16A C 0.4596(8) 0.4278(6) 0.1727(4) 0.054(3) Uani 1 1 d . . . . .
H72A H 0.403077 0.458418 0.157540 0.065 Uiso 1 1 calc R U . . .
H72B H 0.506177 0.421074 0.148669 0.065 Uiso 1 1 calc R U . . .
C15A C 0.5123(8) 0.4658(6) 0.2193(4) 0.052(3) Uani 1 1 d . . . . .
H73A H 0.577826 0.485376 0.213925 0.063 Uiso 1 1 calc R U . . .
H73B H 0.471847 0.507111 0.229298 0.063 Uiso 1 1 calc R U . . .
C14A C 0.5240(6) 0.4046(5) 0.2578(3) 0.035(2) Uani 1 1 d . . . . .
H74 H 0.579463 0.372644 0.249709 0.042 Uiso 1 1 calc R U . . .
C18A C 0.3377(7) 0.3986(5) 0.2582(4) 0.045(3) Uani 1 1 d . . . . .
H75A H 0.323729 0.441419 0.236489 0.067 Uiso 1 1 calc R U . . .
H75B H 0.350414 0.415594 0.292115 0.067 Uiso 1 1 calc R U . . .
H75C H 0.280430 0.365117 0.254083 0.067 Uiso 1 1 calc R U . . .
C19A C 0.4942(7) 0.3939(7) 0.4189(4) 0.066(4) Uani 1 1 d . . . . .
H76A H 0.448726 0.351977 0.419601 0.099 Uiso 1 1 calc R U . . .
H76B H 0.460814 0.433726 0.398762 0.099 Uiso 1 1 calc R U . . .
H76C H 0.514332 0.412173 0.452158 0.099 Uiso 1 1 calc R U . . .
C21B C 0.1054(12) 0.7436(7) 0.0662(4) 0.091(5) Uani 1 1 d . . . . .
H77A H 0.147514 0.774895 0.089546 0.136 Uiso 1 1 calc R U . . .
H77B H 0.035558 0.753471 0.068592 0.136 Uiso 1 1 calc R U . . .
H77C H 0.118470 0.754589 0.033043 0.136 Uiso 1 1 calc R U . . .
C20B C 0.1277(8) 0.6644(8) 0.0775(4) 0.056(3) Uani 1 1 d . . . . .
C17B C 0.1144(7) 0.6416(6) 0.1291(4) 0.045(3) Uani 1 1 d . . . . .
H79 H 0.059021 0.671639 0.139177 0.053 Uiso 1 1 calc R U . . .
C13B C 0.2065(6) 0.6510(5) 0.1688(3) 0.039(3) Uani 1 1 d . . . . .
C12B C 0.2249(8) 0.7296(6) 0.1881(4) 0.053(3) Uani 1 1 d . . . . .
H81A H 0.162167 0.750927 0.196007 0.064 Uiso 1 1 calc R U . . .
H81B H 0.248247 0.760954 0.162626 0.064 Uiso 1 1 calc R U . . .
C11B C 0.3031(8) 0.7292(6) 0.2340(3) 0.048(3) Uani 1 1 d . . . . .
H82A H 0.368218 0.716379 0.224380 0.058 Uiso 1 1 calc R U . . .
H82B H 0.308395 0.779952 0.247852 0.058 Uiso 1 1 calc R U . . .
C9B C 0.2813(7) 0.6753(6) 0.2739(3) 0.038(2) Uani 1 1 d . . . . .
H83 H 0.222167 0.696220 0.286812 0.046 Uiso 1 1 calc R U . . .
C10B C 0.3639(7) 0.6720(6) 0.3181(3) 0.040(2) Uani 1 1 d . . . . .
C5B C 0.3505(6) 0.6074(6) 0.3513(3) 0.041(3) Uani 1 1 d . . . . .
C4B C 0.4202(7) 0.6042(6) 0.3992(3) 0.042(2) Uani 1 1 d . . . . .
H86A H 0.488359 0.593906 0.392451 0.050 Uiso 1 1 calc R U . . .
H86B H 0.400034 0.563190 0.419356 0.050 Uiso 1 1 calc R U . . .
C3B C 0.4197(7) 0.6767(6) 0.4273(4) 0.052(3) Uani 1 1 d . . . . .
H87 H 0.355052 0.682223 0.440140 0.062 Uiso 1 1 calc R U . . .
C22B C 0.4938(8) 0.6338(7) 0.5061(4) 0.055(3) Uani 1 1 d . . . . .
C23B C 0.5824(7) 0.6441(7) 0.5451(4) 0.060(3) Uani 1 1 d . . . . .
H89A H 0.642309 0.652305 0.529282 0.072 Uiso 1 1 calc R U . . .
H89B H 0.572203 0.688822 0.564511 0.072 Uiso 1 1 calc R U . . .
C24B C 0.5991(6) 0.5781(6) 0.5786(3) 0.048(3) Uani 1 1 d . . . . .
H90A H 0.612830 0.533949 0.559467 0.057 Uiso 1 1 calc R U . . .
H90B H 0.537944 0.568330 0.593099 0.057 Uiso 1 1 calc R U . . .
C25B C 0.6843(7) 0.5902(6) 0.6190(3) 0.040(3) Uani 1 1 d . . . . .
C27B C 0.7260(6) 0.5974(5) 0.7086(3) 0.031(2) Uani 1 1 d . . . . .
C29B C 0.8787(6) 0.6041(5) 0.7640(3) 0.032(2) Uani 1 1 d . . . . .
C30B C 0.9814(6) 0.6095(5) 0.7759(3) 0.038(2) Uani 1 1 d . . . . .
H94 H 1.020204 0.614687 0.750169 0.046 Uiso 1 1 calc R U . . .
C31B C 1.0287(6) 0.6078(5) 0.8228(3) 0.036(2) Uani 1 1 d . . . . .
H95 H 1.098862 0.612449 0.828983 0.043 Uiso 1 1 calc R U . . .
C32B C 0.9726(6) 0.5990(5) 0.8631(3) 0.033(2) Uani 1 1 d . . . . .
C37B C 0.9564(8) 0.6126(7) 0.9504(4) 0.063(3) Uani 1 1 d . . . . .
H97A H 0.996525 0.641233 0.976663 0.076 Uiso 1 1 calc R U . . .
H97B H 0.898080 0.643088 0.937558 0.076 Uiso 1 1 calc R U . . .
C38B C 0.9222(9) 0.5437(7) 0.9711(4) 0.074(4) Uani 1 1 d . . . . .
H98A H 0.877336 0.555835 0.994703 0.110 Uiso 1 1 calc R U . . .
H98B H 0.979436 0.516242 0.987629 0.110 Uiso 1 1 calc R U . . .
H98C H 0.887103 0.513202 0.944909 0.110 Uiso 1 1 calc R U . . .
C36B C 1.1706(8) 0.6737(6) 0.9270(4) 0.059(3) Uani 1 1 d . . . . .
H99A H 1.242443 0.669028 0.936359 0.088 Uiso 1 1 calc R U . . .
H99B H 1.142654 0.702509 0.951794 0.088 Uiso 1 1 calc R U . . .
H99C H 1.156790 0.698958 0.895430 0.088 Uiso 1 1 calc R U . . .
C35B C 1.1249(6) 0.5986(6) 0.9231(4) 0.048(3) Uani 1 1 d . . . . .
H10C H 1.154541 0.569792 0.898395 0.058 Uiso 1 1 calc R U . . .
H10D H 1.141548 0.572954 0.954824 0.058 Uiso 1 1 calc R U . . .
C26B C 0.6715(7) 0.5875(5) 0.7501(3) 0.035(2) Uani 1 1 d . . . . .
C1B C 0.3607(8) 0.7433(6) 0.3499(4) 0.053(3) Uani 1 1 d . . . . .
H10E H 0.372036 0.787055 0.329812 0.063 Uiso 1 1 calc R U . . .
H10F H 0.293659 0.748031 0.359381 0.063 Uiso 1 1 calc R U . . .
C2B C 0.4370(8) 0.7440(6) 0.3960(4) 0.054(3) Uani 1 1 d . . . . .
H10G H 0.430351 0.790132 0.414589 0.064 Uiso 1 1 calc R U . . .
H10H H 0.504783 0.742175 0.387098 0.064 Uiso 1 1 calc R U . . .
C18B C 0.2978(7) 0.6196(7) 0.1493(4) 0.060(3) Uani 1 1 d . . . . .
H10I H 0.353208 0.616560 0.176002 0.090 Uiso 1 1 calc R U . . .
H10J H 0.315855 0.652147 0.123655 0.090 Uiso 1 1 calc R U . . .
H10K H 0.282584 0.569967 0.135893 0.090 Uiso 1 1 calc R U . . .
C14B C 0.1734(6) 0.6047(5) 0.2088(3) 0.034(2) Uani 1 1 d . . . . .
H105 H 0.115100 0.631106 0.218954 0.041 Uiso 1 1 calc R U . . .
C15B C 0.1329(8) 0.5343(6) 0.1836(4) 0.058(3) Uani 1 1 d . . . . .
H10L H 0.082145 0.511666 0.201302 0.070 Uiso 1 1 calc R U . . .
H10M H 0.186672 0.497918 0.181984 0.070 Uiso 1 1 calc R U . . .
C16B C 0.0861(8) 0.5590(6) 0.1314(4) 0.059(3) Uani 1 1 d . . . . .
H10N H 0.113912 0.530097 0.106132 0.071 Uiso 1 1 calc R U . . .
H10O H 0.013216 0.552718 0.126749 0.071 Uiso 1 1 calc R U . . .
C8B C 0.2498(6) 0.5989(5) 0.2544(3) 0.037(2) Uani 1 1 d . . . . .
H108 H 0.309623 0.573182 0.245429 0.044 Uiso 1 1 calc R U . . .
C7B C 0.2115(7) 0.5540(6) 0.2943(3) 0.043(3) Uani 1 1 d . . . . .
H10P H 0.145729 0.573217 0.299437 0.051 Uiso 1 1 calc R U . . .
H10Q H 0.203145 0.501705 0.283669 0.051 Uiso 1 1 calc R U . . .
C6B C 0.2801(7) 0.5574(6) 0.3411(4) 0.043(3) Uani 1 1 d . . . . .
H110 H 0.272642 0.521174 0.365223 0.051 Uiso 1 1 calc R U . . .
C19B C 0.4667(7) 0.6664(7) 0.3010(4) 0.057(3) Uani 1 1 d . . . . .
H11A H 0.516207 0.651452 0.328487 0.085 Uiso 1 1 calc R U . . .
H11B H 0.484929 0.714697 0.288724 0.085 Uiso 1 1 calc R U . . .
H11C H 0.464304 0.629417 0.274888 0.085 Uiso 1 1 calc R U . . .
C33B C 0.8707(6) 0.5929(5) 0.8508(3) 0.035(2) Uani 1 1 d . . . . .
H112 H 0.830355 0.587210 0.875882 0.042 Uiso 1 1 calc R U . . .
C38C C 0.1079(10) 0.5944(9) 0.4296(5) 0.092(4) Uani 1 1 d . . . . .
H11D H 0.149810 0.619119 0.408468 0.138 Uiso 1 1 calc R U . . .
H11E H 0.059408 0.562829 0.409694 0.138 Uiso 1 1 calc R U . . .
H11F H 0.149423 0.563830 0.453656 0.138 Uiso 1 1 calc R U . . .
C37C C 0.0575(9) 0.6485(8) 0.4540(4) 0.076(4) Uani 1 1 d . . . . .
H11G H 0.007807 0.674037 0.430188 0.092 Uiso 1 1 calc R U . . .
H11H H 0.105547 0.685959 0.469029 0.092 Uiso 1 1 calc R U . . .
C32C C 0.0549(6) 0.6086(5) 0.5392(3) 0.034(2) Uani 1 1 d . . . . .
C33C C 0.1566(6) 0.6196(5) 0.5505(3) 0.036(2) Uani 1 1 d . . . . .
H116 H 0.194641 0.631465 0.525280 0.044 Uiso 1 1 calc R U . . .
C34C C 0.2023(6) 0.6133(5) 0.5976(4) 0.035(2) Uani 1 1 d . . . . .
C28C C 0.2032(6) 0.5942(5) 0.6842(3) 0.032(2) Uani 1 1 d . . . . .
H118 H 0.168264 0.584448 0.710924 0.038 Uiso 1 1 calc R U . . .
C27C C 0.3031(6) 0.6050(5) 0.6925(3) 0.033(2) Uani 1 1 d . . . . .
C25C C 0.3416(7) 0.5962(5) 0.7815(3) 0.035(2) Uani 1 1 d . . . . .
C24C C 0.4261(7) 0.6089(6) 0.8217(3) 0.046(3) Uani 1 1 d . . . . .
H12A H 0.475985 0.569322 0.820608 0.055 Uiso 1 1 calc R U . . .
H12B H 0.458059 0.656824 0.816023 0.055 Uiso 1 1 calc R U . . .
C23C C 0.3946(7) 0.6100(6) 0.8714(3) 0.049(3) Uani 1 1 d . . . . .
H12C H 0.392133 0.558401 0.883388 0.058 Uiso 1 1 calc R U . . .
H12D H 0.326807 0.630760 0.868800 0.058 Uiso 1 1 calc R U . . .
C22C C 0.4621(8) 0.6544(7) 0.9080(4) 0.049(3) Uani 1 1 d . . . . .
C3C C 0.5066(7) 0.6768(7) 0.9935(3) 0.047(3) Uani 1 1 d . . . . .
H124 H 0.519147 0.728921 0.983681 0.057 Uiso 1 1 calc R U . . .
C4C C 0.6038(7) 0.6371(6) 1.0080(4) 0.049(3) Uani 1 1 d . . . . .
H12E H 0.645954 0.643909 0.982011 0.059 Uiso 1 1 calc R U . . .
H12F H 0.590926 0.583409 1.010827 0.059 Uiso 1 1 calc R U . . .
C5C C 0.6594(7) 0.6647(6) 1.0558(3) 0.040(3) Uani 1 1 d . . . . .
C6C C 0.7543(7) 0.6827(6) 1.0607(3) 0.046(3) Uani 1 1 d . . . . .
H127 H 0.785539 0.682313 1.032079 0.056 Uiso 1 1 calc R U . . .
C7C C 0.8168(7) 0.7037(6) 1.1079(3) 0.046(3) Uani 1 1 d . . . . .
H12G H 0.829509 0.757703 1.107991 0.055 Uiso 1 1 calc R U . . .
H12H H 0.881461 0.677970 1.110235 0.055 Uiso 1 1 calc R U . . .
C8C C 0.7676(6) 0.6838(6) 1.1523(3) 0.040(3) Uani 1 1 d . . . . .
H129 H 0.768930 0.628655 1.156146 0.048 Uiso 1 1 calc R U . . .
C14C C 0.8194(6) 0.7179(5) 1.1985(3) 0.031(2) Uani 1 1 d . . . . .
H130 H 0.816316 0.772815 1.193741 0.037 Uiso 1 1 calc R U . . .
C13C C 0.7695(6) 0.7014(5) 1.2424(3) 0.036(2) Uani 1 1 d . . . . .
C17C C 0.8447(6) 0.7346(6) 1.2840(3) 0.042(3) Uani 1 1 d . . . . .
H132 H 0.834768 0.789563 1.283466 0.050 Uiso 1 1 calc R U . . .
C20C C 0.8317(8) 0.7077(7) 1.3343(4) 0.062(3) Uani 1 1 d . . . . .
C21C C 0.7402(8) 0.7262(7) 1.3559(4) 0.060(3) Uani 1 1 d . . . . .
H13A H 0.700608 0.762295 1.335044 0.090 Uiso 1 1 calc R U . . .
H13B H 0.758851 0.747319 1.388535 0.090 Uiso 1 1 calc R U . . .
H13C H 0.701138 0.681039 1.358296 0.090 Uiso 1 1 calc R U . . .
C36C C -0.1720(7) 0.6440(7) 0.4826(4) 0.065(3) Uani 1 1 d . . . . .
H13D H -0.237022 0.624097 0.468977 0.098 Uiso 1 1 calc R U . . .
H13E H -0.158488 0.688920 0.464770 0.098 Uiso 1 1 calc R U . . .
H13F H -0.171887 0.656070 0.517137 0.098 Uiso 1 1 calc R U . . .
C35C C -0.0935(7) 0.5872(6) 0.4779(4) 0.045(3) Uani 1 1 d . . . . .
H13G H -0.104942 0.543762 0.498247 0.054 Uiso 1 1 calc R U . . .
H13H H -0.100416 0.570464 0.443569 0.054 Uiso 1 1 calc R U . . .
C26C C 0.3559(7) 0.6178(5) 0.6507(3) 0.035(2) Uani 1 1 d . . . . .
C30C C 0.0478(6) 0.5859(5) 0.6245(4) 0.040(3) Uani 1 1 d . . . . .
H138 H 0.009934 0.573491 0.649634 0.048 Uiso 1 1 calc R U . . .
C31C C 0.0014(6) 0.5922(5) 0.5782(4) 0.039(2) Uani 1 1 d . . . . .
H139 H -0.068421 0.585531 0.571600 0.047 Uiso 1 1 calc R U . . .
C2C C 0.4435(7) 0.6769(6) 1.0351(3) 0.049(3) Uani 1 1 d . . . . .
H14C H 0.382580 0.706431 1.025555 0.059 Uiso 1 1 calc R U . . .
H14D H 0.423686 0.625569 1.041875 0.059 Uiso 1 1 calc R U . . .
C1C C 0.5028(7) 0.7100(6) 1.0806(3) 0.045(3) Uani 1 1 d . . . . .
H14E H 0.461298 0.709942 1.107237 0.053 Uiso 1 1 calc R U . . .
H14F H 0.518876 0.762171 1.073958 0.053 Uiso 1 1 calc R U . . .
C10C C 0.5991(6) 0.6682(6) 1.0978(3) 0.035(2) Uani 1 1 d . . . . .
C15C C 0.9284(7) 0.6984(6) 1.2144(4) 0.049(3) Uani 1 1 d . . . . .
H14G H 0.971811 0.727296 1.195507 0.059 Uiso 1 1 calc R U . . .
H14H H 0.940322 0.644916 1.209777 0.059 Uiso 1 1 calc R U . . .
C16C C 0.9476(7) 0.7195(7) 1.2692(4) 0.057(3) Uani 1 1 d . . . . .
H14I H 0.981010 0.678399 1.288753 0.068 Uiso 1 1 calc R U . . .
H14J H 0.989923 0.764288 1.274240 0.068 Uiso 1 1 calc R U . . .
C12C C 0.6674(7) 0.7391(6) 1.2340(4) 0.046(3) Uani 1 1 d . . . . .
H14K H 0.632443 0.730503 1.262495 0.056 Uiso 1 1 calc R U . . .
H14L H 0.675704 0.793200 1.230249 0.056 Uiso 1 1 calc R U . . .
C11C C 0.6059(7) 0.7073(6) 1.1878(3) 0.048(3) Uani 1 1 d . . . . .
H14M H 0.543228 0.735630 1.181062 0.057 Uiso 1 1 calc R U . . .
H14N H 0.588616 0.655292 1.194287 0.057 Uiso 1 1 calc R U . . .
C9C C 0.6581(6) 0.7092(5) 1.1419(3) 0.032(2) Uani 1 1 d . . . . .
H147 H 0.659816 0.762500 1.132171 0.038 Uiso 1 1 calc R U . . .
C18C C 0.7582(8) 0.6184(6) 1.2523(4) 0.061(3) Uani 1 1 d . . . . .
H14O H 0.725025 0.611768 1.281217 0.092 Uiso 1 1 calc R U . . .
H14P H 0.823839 0.595140 1.258014 0.092 Uiso 1 1 calc R U . . .
H14Q H 0.718460 0.595107 1.224064 0.092 Uiso 1 1 calc R U . . .
C19C C 0.5729(8) 0.5888(6) 1.1130(4) 0.052(3) Uani 1 1 d . . . . .
H14R H 0.521457 0.591231 1.134353 0.078 Uiso 1 1 calc R U . . .
H14S H 0.632293 0.565018 1.130512 0.078 Uiso 1 1 calc R U . . .
H14T H 0.548573 0.559810 1.083824 0.078 Uiso 1 1 calc R U . . .
C34B C 0.8273(6) 0.5948(5) 0.8032(3) 0.034(2) Uani 1 1 d . . . . .
C29 C 0.3673(6) 0.4226(5) 0.7035(3) 0.029(2) Uani 1 1 d . . . . .
C29C C 0.1512(6) 0.5974(5) 0.6366(3) 0.031(2) Uani 1 1 d . . . . .


_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 C26 1.358(10) . ?
O1 C34 1.380(9) . ?
O20 C20 1.217(14) . ?
O22 C22 1.249(14) . ?
O25 C25 1.208(10) . ?
O2 C26 1.231(9) . ?
O1A C26A 1.344(10) . ?
O1A C34A 1.378(9) . ?
O22A C22A 1.241(11) . ?
O20A C20A 1.237(12) . ?
O25A C25A 1.217(10) . ?
O2A C26A 1.218(10) . ?
O3B C22B 1.341(13) . ?
O3B C3B 1.460(11) . ?
O1B C26B 1.360(10) . ?
O1B C34B 1.382(9) . ?
O22B C22B 1.201(13) . ?
O20B C20B 1.174(13) . ?
O25B C25B 1.237(10) . ?
O2B C26B 1.219(10) . ?
O1C C26C 1.344(10) . ?
O1C C34C 1.366(10) . ?
O22C C22C 1.182(12) . ?
O20C C20C 1.212(13) . ?
O25C C25C 1.215(10) . ?
O2C C26C 1.206(9) . ?
O3C C22C 1.331(12) . ?
O3C C3C 1.442(11) . ?
O3 C22 1.232(13) . ?
O3 C3 1.476(12) . ?
O3A C22A 1.278(12) . ?
O3A C3A 1.483(12) . ?
N1 C25 1.351(11) . ?
N1 C27 1.405(11) . ?
N1 H1 0.8800 . ?
N2 C32 1.359(11) . ?
N2 C35 1.465(11) . ?
N2 C37 1.466(12) . ?
N2A C32A 1.382(11) . ?
N2A C35A 1.463(12) . ?
N2A C37A 1.467(12) . ?
N1A C25A 1.355(11) . ?
N1A C27A 1.397(10) . ?
N1A H5 0.8800 . ?
N1B C25B 1.346(11) . ?
N1B C27B 1.401(11) . ?
N1B H7 0.8800 . ?
N2B C32B 1.352(11) . ?
N2B C35B 1.453(11) . ?
N2B C37B 1.513(13) . ?
N2C C32C 1.366(11) . ?
N2C C35C 1.456(11) . ?
N2C C37C 1.483(15) . ?
N1C C25C 1.346(11) . ?
N1C C27C 1.382(11) . ?
N1C H13 0.8800 . ?
C21 C20 1.504(16) . ?
C21 H1A 0.9800 . ?
C21 H1B 0.9800 . ?
C21 H1C 0.9800 . ?
C20 C17 1.496(15) . ?
C17 C16 1.561(13) . ?
C17 C13 1.563(13) . ?
C17 H3 1.0000 . ?
C13 C12 1.528(13) . ?
C13 C18 1.535(14) . ?
C13 C14 1.549(12) . ?
C14 C8 1.510(12) . ?
C14 C15 1.527(13) . ?
C14 H5A 1.0000 . ?
C8 C7 1.526(13) . ?
C8 C9 1.540(13) . ?
C8 H6 1.0000 . ?
C9 C10 1.536(13) . ?
C9 C11 1.534(12) . ?
C9 H7A 1.0000 . ?
C10 C5 1.524(14) . ?
C10 C1 1.525(14) . ?
C10 C19 1.556(14) . ?
C1 C2 1.534(14) . ?
C1 H9A 0.9900 . ?
C1 H9B 0.9900 . ?
C2 C3 1.502(17) . ?
C2 H10A 0.9900 . ?
C2 H10B 0.9900 . ?
C3 C4 1.506(16) . ?
C3 H3A 1.0000 . ?
C28B C27B 1.332(11) . ?
C28B C29B 1.429(12) . ?
C28B H12 0.9500 . ?
C22 C23 1.467(14) . ?
C23 C24 1.491(13) . ?
C23 H14A 0.9900 . ?
C23 H14B 0.9900 . ?
C24 C25 1.509(13) . ?
C24 H15A 0.9900 . ?
C24 H15B 0.9900 . ?
C27 C28 1.337(11) . ?
C27 C26 1.435(11) . ?
C28 C29 1.432(12) . ?
C28 H18 0.9500 . ?
C30 C31 1.360(12) . ?
C30 C29 1.397(11) . ?
C30 H19 0.9500 . ?
C31 C32 1.440(12) . ?
C31 H20 0.9500 . ?
C32 C33 1.428(11) . ?
C37 C38 1.527(15) . ?
C37 H22A 0.9900 . ?
C37 H22B 0.9900 . ?
C38 H23A 0.9800 . ?
C38 H23B 0.9800 . ?
C38 H23C 0.9800 . ?
C36 C35 1.500(14) . ?
C36 H24A 0.9800 . ?
C36 H24B 0.9800 . ?
C36 H24C 0.9800 . ?
C35 H25A 0.9900 . ?
C35 H25B 0.9900 . ?
C34 C33 1.359(12) . ?
C34 C29 1.399(11) . ?
C33 H27 0.9500 . ?
C19 H29A 0.9800 . ?
C19 H29B 0.9800 . ?
C19 H29C 0.9800 . ?
C7 C6 1.468(14) . ?
C7 H30A 0.9900 . ?
C7 H30B 0.9900 . ?
C6 C5 1.354(15) . ?
C6 H31 0.9500 . ?
C5 C4 1.506(14) . ?
C4 H33A 0.9900 . ?
C4 H33B 0.9900 . ?
C15 C16 1.549(13) . ?
C15 H34A 0.9900 . ?
C15 H34B 0.9900 . ?
C16 H35A 0.9900 . ?
C16 H35B 0.9900 . ?
C12 C11 1.519(13) . ?
C12 H36A 0.9900 . ?
C12 H36B 0.9900 . ?
C11 H37A 0.9900 . ?
C11 H37B 0.9900 . ?
C18 H38A 0.9800 . ?
C18 H38B 0.9800 . ?
C18 H38C 0.9800 . ?
C38A C37A 1.505(16) . ?
C38A H39A 0.9800 . ?
C38A H39B 0.9800 . ?
C38A H39C 0.9800 . ?
C37A H40A 0.9900 . ?
C37A H40B 0.9900 . ?
C32A C31A 1.406(12) . ?
C32A C33A 1.412(12) . ?
C31A C30A 1.353(12) . ?
C31A H42 0.9500 . ?
C30A C29A 1.424(12) . ?
C30A H43 0.9500 . ?
C29A C34A 1.383(11) . ?
C29A C28A 1.427(12) . ?
C28A C27A 1.339(11) . ?
C28A H45 0.9500 . ?
C27A C26A 1.467(12) . ?
C25A C24A 1.503(13) . ?
C24A C23A 1.424(13) . ?
C24A H48A 0.9900 . ?
C24A H48B 0.9900 . ?
C23A C22A 1.480(14) . ?
C23A H49A 0.9900 . ?
C23A H49B 0.9900 . ?
C3A C2A 1.498(15) . ?
C3A C4A 1.522(16) . ?
C3A H51 1.0000 . ?
C4A C5A 1.524(13) . ?
C4A H52A 0.9900 . ?
C4A H52B 0.9900 . ?
C5A C6A 1.290(13) . ?
C5A C10A 1.535(13) . ?
C10A C1A 1.526(14) . ?
C10A C19A 1.545(13) . ?
C10A C9A 1.556(13) . ?
C9A C11A 1.519(13) . ?
C9A C8A 1.529(13) . ?
C9A H55 1.0000 . ?
C11A C12A 1.534(13) . ?
C11A H56A 0.9900 . ?
C11A H56B 0.9900 . ?
C12A C13A 1.512(13) . ?
C12A H57A 0.9900 . ?
C12A H57B 0.9900 . ?
C13A C18A 1.536(12) . ?
C13A C14A 1.545(12) . ?
C13A C17A 1.568(13) . ?
C17A C20A 1.484(13) . ?
C17A C16A 1.539(14) . ?
C17A H59 1.0000 . ?
C20A C21A 1.481(16) . ?
C21A H61A 0.9800 . ?
C21A H61B 0.9800 . ?
C21A H61C 0.9800 . ?
C35A C36A 1.503(15) . ?
C35A H62A 0.9900 . ?
C35A H62B 0.9900 . ?
C36A H63A 0.9800 . ?
C36A H63B 0.9800 . ?
C36A H63C 0.9800 . ?
C33A C34A 1.373(12) . ?
C33A H64 0.9500 . ?
C2A C1A 1.537(13) . ?
C2A H67A 0.9900 . ?
C2A H67B 0.9900 . ?
C1A H68A 0.9900 . ?
C1A H68B 0.9900 . ?
C6A C7A 1.473(13) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.521(12) . ?
C7A H70A 0.9900 . ?
C7A H70B 0.9900 . ?
C8A C14A 1.489(12) . ?
C8A H71 1.0000 . ?
C16A C15A 1.545(14) . ?
C16A H72A 0.9900 . ?
C16A H72B 0.9900 . ?
C15A C14A 1.528(13) . ?
C15A H73A 0.9900 . ?
C15A H73B 0.9900 . ?
C14A H74 1.0000 . ?
C18A H75A 0.9800 . ?
C18A H75B 0.9800 . ?
C18A H75C 0.9800 . ?
C19A H76A 0.9800 . ?
C19A H76B 0.9800 . ?
C19A H76C 0.9800 . ?
C21B C20B 1.483(17) . ?
C21B H77A 0.9800 . ?
C21B H77B 0.9800 . ?
C21B H77C 0.9800 . ?
C20B C17B 1.524(14) . ?
C17B C16B 1.541(14) . ?
C17B C13B 1.555(12) . ?
C17B H79 1.0000 . ?
C13B C14B 1.507(13) . ?
C13B C12B 1.523(14) . ?
C13B C18B 1.532(13) . ?
C12B C11B 1.540(13) . ?
C12B H81A 0.9900 . ?
C12B H81B 0.9900 . ?
C11B C9B 1.531(13) . ?
C11B H82A 0.9900 . ?
C11B H82B 0.9900 . ?
C9B C8B 1.520(13) . ?
C9B C10B 1.541(13) . ?
C9B H83 1.0000 . ?
C10B C5B 1.511(14) . ?
C10B C19B 1.544(13) . ?
C10B C1B 1.563(14) . ?
C5B C6B 1.317(13) . ?
C5B C4B 1.518(13) . ?
C4B C3B 1.522(14) . ?
C4B H86A 0.9900 . ?
C4B H86B 0.9900 . ?
C3B C2B 1.529(14) . ?
C3B H87 1.0000 . ?
C22B C23B 1.511(14) . ?
C23B C24B 1.507(14) . ?
C23B H89A 0.9900 . ?
C23B H89B 0.9900 . ?
C24B C25B 1.509(13) . ?
C24B H90A 0.9900 . ?
C24B H90B 0.9900 . ?
C27B C26B 1.466(12) . ?
C29B C34B 1.382(12) . ?
C29B C30B 1.394(11) . ?
C30B C31B 1.364(12) . ?
C30B H94 0.9500 . ?
C31B C32B 1.449(12) . ?
C31B H95 0.9500 . ?
C32B C33B 1.386(11) . ?
C37B C38B 1.473(16) . ?
C37B H97A 0.9900 . ?
C37B H97B 0.9900 . ?
C38B H98A 0.9800 . ?
C38B H98B 0.9800 . ?
C38B H98C 0.9800 . ?
C36B C35B 1.488(14) . ?
C36B H99A 0.9800 . ?
C36B H99B 0.9800 . ?
C36B H99C 0.9800 . ?
C35B H10C 0.9900 . ?
C35B H10D 0.9900 . ?
C1B C2B 1.527(13) . ?
C1B H10E 0.9900 . ?
C1B H10F 0.9900 . ?
C2B H10G 0.9900 . ?
C2B H10H 0.9900 . ?
C18B H10I 0.9800 . ?
C18B H10J 0.9800 . ?
C18B H10K 0.9800 . ?
C14B C15B 1.514(13) . ?
C14B C8B 1.522(12) . ?
C14B H105 1.0000 . ?
C15B C16B 1.560(14) . ?
C15B H10L 0.9900 . ?
C15B H10M 0.9900 . ?
C16B H10N 0.9900 . ?
C16B H10O 0.9900 . ?
C8B C7B 1.519(12) . ?
C8B H108 1.0000 . ?
C7B C6B 1.487(13) . ?
C7B H10P 0.9900 . ?
C7B H10Q 0.9900 . ?
C6B H110 0.9500 . ?
C19B H11A 0.9800 . ?
C19B H11B 0.9800 . ?
C19B H11C 0.9800 . ?
C33B C34B 1.366(12) . ?
C33B H112 0.9500 . ?
C38C C37C 1.419(17) . ?
C38C H11D 0.9800 . ?
C38C H11E 0.9800 . ?
C38C H11F 0.9800 . ?
C37C H11G 0.9900 . ?
C37C H11H 0.9900 . ?
C32C C33C 1.391(11) . ?
C32C C31C 1.417(12) . ?
C33C C34C 1.369(12) . ?
C33C H116 0.9500 . ?
C34C C29C 1.395(12) . ?
C28C C27C 1.362(11) . ?
C28C C29C 1.406(12) . ?
C28C H118 0.9500 . ?
C27C C26C 1.465(12) . ?
C25C C24C 1.501(13) . ?
C24C C23C 1.499(12) . ?
C24C H12A 0.9900 . ?
C24C H12B 0.9900 . ?
C23C C22C 1.500(14) . ?
C23C H12C 0.9900 . ?
C23C H12D 0.9900 . ?
C3C C4C 1.510(14) . ?
C3C C2C 1.532(13) . ?
C3C H124 1.0000 . ?
C4C C5C 1.512(13) . ?
C4C H12E 0.9900 . ?
C4C H12F 0.9900 . ?
C5C C6C 1.322(12) . ?
C5C C10C 1.518(12) . ?
C6C C7C 1.504(13) . ?
C6C H127 0.9500 . ?
C7C C8C 1.523(13) . ?
C7C H12G 0.9900 . ?
C7C H12H 0.9900 . ?
C8C C14C 1.503(12) . ?
C8C C9C 1.548(12) . ?
C8C H129 1.0000 . ?
C14C C13C 1.505(12) . ?
C14C C15C 1.528(12) . ?
C14C H130 1.0000 . ?
C13C C12C 1.535(13) . ?
C13C C18C 1.535(14) . ?
C13C C17C 1.548(12) . ?
C17C C20C 1.510(15) . ?
C17C C16C 1.540(13) . ?
C17C H132 1.0000 . ?
C20C C21C 1.495(15) . ?
C21C H13A 0.9800 . ?
C21C H13B 0.9800 . ?
C21C H13C 0.9800 . ?
C36C C35C 1.499(14) . ?
C36C H13D 0.9800 . ?
C36C H13E 0.9800 . ?
C36C H13F 0.9800 . ?
C35C H13G 0.9900 . ?
C35C H13H 0.9900 . ?
C30C C31C 1.352(13) . ?
C30C C29C 1.417(11) . ?
C30C H138 0.9500 . ?
C31C H139 0.9500 . ?
C2C C1C 1.519(13) . ?
C2C H14C 0.9900 . ?
C2C H14D 0.9900 . ?
C1C C10C 1.528(13) . ?
C1C H14E 0.9900 . ?
C1C H14F 0.9900 . ?
C10C C9C 1.550(12) . ?
C10C C19C 1.549(14) . ?
C15C C16C 1.551(14) . ?
C15C H14G 0.9900 . ?
C15C H14H 0.9900 . ?
C16C H14I 0.9900 . ?
C16C H14J 0.9900 . ?
C12C C11C 1.536(12) . ?
C12C H14K 0.9900 . ?
C12C H14L 0.9900 . ?
C11C C9C 1.542(13) . ?
C11C H14M 0.9900 . ?
C11C H14N 0.9900 . ?
C9C H147 1.0000 . ?
C18C H14O 0.9800 . ?
C18C H14P 0.9800 . ?
C18C H14Q 0.9800 . ?
C19C H14R 0.9800 . ?
C19C H14S 0.9800 . ?
C19C H14T 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
C26 O1 C34 121.7(7) . . ?
C26A O1A C34A 122.5(7) . . ?
C22B O3B C3B 117.7(8) . . ?
C26B O1B C34B 122.7(7) . . ?
C26C O1C C34C 123.0(7) . . ?
C22C O3C C3C 119.2(8) . . ?
C22 O3 C3 120.2(10) . . ?
C22A O3A C3A 121.3(9) . . ?
C25 N1 C27 126.8(8) . . ?
C25 N1 H1 116.6 . . ?
C27 N1 H1 116.6 . . ?
C32 N2 C35 122.5(8) . . ?
C32 N2 C37 120.4(7) . . ?
C35 N2 C37 116.7(8) . . ?
C32A N2A C35A 120.9(8) . . ?
C32A N2A C37A 122.4(8) . . ?
C35A N2A C37A 116.6(8) . . ?
C25A N1A C27A 126.8(8) . . ?
C25A N1A H5 116.6 . . ?
C27A N1A H5 116.6 . . ?
C25B N1B C27B 127.8(8) . . ?
C25B N1B H7 116.1 . . ?
C27B N1B H7 116.1 . . ?
C32B N2B C35B 123.1(8) . . ?
C32B N2B C37B 119.0(8) . . ?
C35B N2B C37B 117.0(8) . . ?
C32C N2C C35C 122.8(8) . . ?
C32C N2C C37C 120.2(8) . . ?
C35C N2C C37C 117.1(8) . . ?
C25C N1C C27C 127.9(8) . . ?
C25C N1C H13 116.1 . . ?
C27C N1C H13 116.1 . . ?
C20 C21 H1A 109.5 . . ?
C20 C21 H1B 109.5 . . ?
H1A C21 H1B 109.5 . . ?
C20 C21 H1C 109.5 . . ?
H1A C21 H1C 109.5 . . ?
H1B C21 H1C 109.5 . . ?
O20 C20 C17 122.6(11) . . ?
O20 C20 C21 121.8(11) . . ?
C17 C20 C21 115.6(12) . . ?
C20 C17 C16 114.8(9) . . ?
C20 C17 C13 113.3(9) . . ?
C16 C17 C13 102.8(7) . . ?
C20 C17 H3 108.6 . . ?
C16 C17 H3 108.6 . . ?
C13 C17 H3 108.6 . . ?
C12 C13 C18 111.5(8) . . ?
C12 C13 C14 106.8(8) . . ?
C18 C13 C14 112.4(8) . . ?
C12 C13 C17 116.2(8) . . ?
C18 C13 C17 110.5(8) . . ?
C14 C13 C17 98.8(7) . . ?
C8 C14 C15 118.1(8) . . ?
C8 C14 C13 113.8(8) . . ?
C15 C14 C13 103.1(8) . . ?
C8 C14 H5A 107.1 . . ?
C15 C14 H5A 107.1 . . ?
C13 C14 H5A 107.1 . . ?
C14 C8 C7 111.5(8) . . ?
C14 C8 C9 112.3(7) . . ?
C7 C8 C9 107.1(8) . . ?
C14 C8 H6 108.6 . . ?
C7 C8 H6 108.6 . . ?
C9 C8 H6 108.6 . . ?
C10 C9 C11 114.2(8) . . ?
C10 C9 C8 110.0(8) . . ?
C11 C9 C8 114.4(8) . . ?
C10 C9 H7A 105.8 . . ?
C11 C9 H7A 105.8 . . ?
C8 C9 H7A 105.8 . . ?
C5 C10 C1 107.6(9) . . ?
C5 C10 C9 110.6(9) . . ?
C1 C10 C9 110.5(8) . . ?
C5 C10 C19 108.0(8) . . ?
C1 C10 C19 108.4(9) . . ?
C9 C10 C19 111.5(9) . . ?
C10 C1 C2 116.1(9) . . ?
C10 C1 H9A 108.3 . . ?
C2 C1 H9A 108.3 . . ?
C10 C1 H9B 108.3 . . ?
C2 C1 H9B 108.3 . . ?
H9A C1 H9B 107.4 . . ?
C3 C2 C1 109.9(10) . . ?
C3 C2 H10A 109.7 . . ?
C1 C2 H10A 109.7 . . ?
C3 C2 H10B 109.7 . . ?
C1 C2 H10B 109.7 . . ?
H10A C2 H10B 108.2 . . ?
O3 C3 C2 110.4(11) . . ?
O3 C3 C4 104.2(9) . . ?
C2 C3 C4 113.6(10) . . ?
O3 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C27B C28B C29B 121.3(8) . . ?
C27B C28B H12 119.4 . . ?
C29B C28B H12 119.4 . . ?
O3 C22 O22 118.7(11) . . ?
O3 C22 C23 118.1(11) . . ?
O22 C22 C23 122.3(11) . . ?
C22 C23 C24 112.6(9) . . ?
C22 C23 H14A 109.1 . . ?
C24 C23 H14A 109.1 . . ?
C22 C23 H14B 109.1 . . ?
C24 C23 H14B 109.1 . . ?
H14A C23 H14B 107.8 . . ?
C23 C24 C25 114.4(8) . . ?
C23 C24 H15A 108.7 . . ?
C25 C24 H15A 108.7 . . ?
C23 C24 H15B 108.7 . . ?
C25 C24 H15B 108.7 . . ?
H15A C24 H15B 107.6 . . ?
O25 C25 N1 123.3(9) . . ?
O25 C25 C24 122.9(9) . . ?
N1 C25 C24 113.5(8) . . ?
C28 C27 N1 127.7(8) . . ?
C28 C27 C26 119.6(8) . . ?
N1 C27 C26 112.7(7) . . ?
C27 C28 C29 121.6(8) . . ?
C27 C28 H18 119.2 . . ?
C29 C28 H18 119.2 . . ?
C31 C30 C29 122.5(8) . . ?
C31 C30 H19 118.7 . . ?
C29 C30 H19 118.7 . . ?
C30 C31 C32 120.9(8) . . ?
C30 C31 H20 119.6 . . ?
C32 C31 H20 119.6 . . ?
N2 C32 C33 121.6(8) . . ?
N2 C32 C31 122.0(8) . . ?
C33 C32 C31 116.3(8) . . ?
N2 C37 C38 113.1(9) . . ?
N2 C37 H22A 109.0 . . ?
C38 C37 H22A 109.0 . . ?
N2 C37 H22B 109.0 . . ?
C38 C37 H22B 109.0 . . ?
H22A C37 H22B 107.8 . . ?
C37 C38 H23A 109.5 . . ?
C37 C38 H23B 109.5 . . ?
H23A C38 H23B 109.5 . . ?
C37 C38 H23C 109.5 . . ?
H23A C38 H23C 109.5 . . ?
H23B C38 H23C 109.5 . . ?
C35 C36 H24A 109.5 . . ?
C35 C36 H24B 109.5 . . ?
H24A C36 H24B 109.5 . . ?
C35 C36 H24C 109.5 . . ?
H24A C36 H24C 109.5 . . ?
H24B C36 H24C 109.5 . . ?
N2 C35 C36 115.1(9) . . ?
N2 C35 H25A 108.5 . . ?
C36 C35 H25A 108.5 . . ?
N2 C35 H25B 108.5 . . ?
C36 C35 H25B 108.5 . . ?
H25A C35 H25B 107.5 . . ?
C33 C34 O1 116.3(8) . . ?
C33 C34 C29 123.6(8) . . ?
O1 C34 C29 120.1(8) . . ?
C34 C33 C32 120.2(8) . . ?
C34 C33 H27 119.9 . . ?
C32 C33 H27 119.9 . . ?
O2 C26 O1 116.1(7) . . ?
O2 C26 C27 124.7(8) . . ?
O1 C26 C27 119.3(7) . . ?
C10 C19 H29A 109.5 . . ?
C10 C19 H29B 109.5 . . ?
H29A C19 H29B 109.5 . . ?
C10 C19 H29C 109.5 . . ?
H29A C19 H29C 109.5 . . ?
H29B C19 H29C 109.5 . . ?
C6 C7 C8 112.2(9) . . ?
C6 C7 H30A 109.2 . . ?
C8 C7 H30A 109.2 . . ?
C6 C7 H30B 109.2 . . ?
C8 C7 H30B 109.2 . . ?
H30A C7 H30B 107.9 . . ?
C5 C6 C7 125.4(10) . . ?
C5 C6 H31 117.3 . . ?
C7 C6 H31 117.3 . . ?
C6 C5 C4 121.3(10) . . ?
C6 C5 C10 120.6(9) . . ?
C4 C5 C10 118.1(11) . . ?
C5 C4 C3 110.6(9) . . ?
C5 C4 H33A 109.5 . . ?
C3 C4 H33A 109.5 . . ?
C5 C4 H33B 109.5 . . ?
C3 C4 H33B 109.5 . . ?
H33A C4 H33B 108.1 . . ?
C14 C15 C16 105.3(7) . . ?
C14 C15 H34A 110.7 . . ?
C16 C15 H34A 110.7 . . ?
C14 C15 H34B 110.7 . . ?
C16 C15 H34B 110.7 . . ?
H34A C15 H34B 108.8 . . ?
C15 C16 C17 105.2(7) . . ?
C15 C16 H35A 110.7 . . ?
C17 C16 H35A 110.7 . . ?
C15 C16 H35B 110.7 . . ?
C17 C16 H35B 110.7 . . ?
H35A C16 H35B 108.8 . . ?
C11 C12 C13 110.4(8) . . ?
C11 C12 H36A 109.6 . . ?
C13 C12 H36A 109.6 . . ?
C11 C12 H36B 109.6 . . ?
C13 C12 H36B 109.6 . . ?
H36A C12 H36B 108.1 . . ?
C12 C11 C9 114.8(8) . . ?
C12 C11 H37A 108.6 . . ?
C9 C11 H37A 108.6 . . ?
C12 C11 H37B 108.6 . . ?
C9 C11 H37B 108.6 . . ?
H37A C11 H37B 107.5 . . ?
C13 C18 H38A 109.5 . . ?
C13 C18 H38B 109.5 . . ?
H38A C18 H38B 109.5 . . ?
C13 C18 H38C 109.5 . . ?
H38A C18 H38C 109.5 . . ?
H38B C18 H38C 109.5 . . ?
C37A C38A H39A 109.5 . . ?
C37A C38A H39B 109.5 . . ?
H39A C38A H39B 109.5 . . ?
C37A C38A H39C 109.5 . . ?
H39A C38A H39C 109.5 . . ?
H39B C38A H39C 109.5 . . ?
N2A C37A C38A 111.3(10) . . ?
N2A C37A H40A 109.4 . . ?
C38A C37A H40A 109.4 . . ?
N2A C37A H40B 109.4 . . ?
C38A C37A H40B 109.4 . . ?
H40A C37A H40B 108.0 . . ?
N2A C32A C31A 121.7(8) . . ?
N2A C32A C33A 121.0(8) . . ?
C31A C32A C33A 117.3(8) . . ?
C30A C31A C32A 121.8(8) . . ?
C30A C31A H42 119.1 . . ?
C32A C31A H42 119.1 . . ?
C31A C30A C29A 122.1(9) . . ?
C31A C30A H43 118.9 . . ?
C29A C30A H43 118.9 . . ?
C34A C29A C30A 114.8(8) . . ?
C34A C29A C28A 119.2(8) . . ?
C30A C29A C28A 125.9(8) . . ?
C27A C28A C29A 120.0(8) . . ?
C27A C28A H45 120.0 . . ?
C29A C28A H45 120.0 . . ?
C28A C27A N1A 127.6(8) . . ?
C28A C27A C26A 120.2(8) . . ?
N1A C27A C26A 112.2(7) . . ?
O25A C25A N1A 123.3(8) . . ?
O25A C25A C24A 121.8(9) . . ?
N1A C25A C24A 114.9(8) . . ?
C23A C24A C25A 116.1(9) . . ?
C23A C24A H48A 108.3 . . ?
C25A C24A H48A 108.3 . . ?
C23A C24A H48B 108.3 . . ?
C25A C24A H48B 108.3 . . ?
H48A C24A H48B 107.4 . . ?
C24A C23A C22A 119.7(9) . . ?
C24A C23A H49A 107.4 . . ?
C22A C23A H49A 107.4 . . ?
C24A C23A H49B 107.4 . . ?
C22A C23A H49B 107.4 . . ?
H49A C23A H49B 106.9 . . ?
O22A C22A O3A 123.9(10) . . ?
O22A C22A C23A 121.5(10) . . ?
O3A C22A C23A 114.5(9) . . ?
O3A C3A C2A 113.8(9) . . ?
O3A C3A C4A 115.5(9) . . ?
C2A C3A C4A 110.0(9) . . ?
O3A C3A H51 105.5 . . ?
C2A C3A H51 105.5 . . ?
C4A C3A H51 105.5 . . ?
C3A C4A C5A 111.0(9) . . ?
C3A C4A H52A 109.4 . . ?
C5A C4A H52A 109.4 . . ?
C3A C4A H52B 109.4 . . ?
C5A C4A H52B 109.4 . . ?
H52A C4A H52B 108.0 . . ?
C6A C5A C4A 122.1(9) . . ?
C6A C5A C10A 123.6(9) . . ?
C4A C5A C10A 114.3(9) . . ?
C1A C10A C5A 109.0(8) . . ?
C1A C10A C19A 109.5(9) . . ?
C5A C10A C19A 108.9(9) . . ?
C1A C10A C9A 108.6(8) . . ?
C5A C10A C9A 109.7(8) . . ?
C19A C10A C9A 111.1(8) . . ?
C11A C9A C8A 112.1(7) . . ?
C11A C9A C10A 113.5(8) . . ?
C8A C9A C10A 113.3(8) . . ?
C11A C9A H55 105.7 . . ?
C8A C9A H55 105.7 . . ?
C10A C9A H55 105.7 . . ?
C9A C11A C12A 114.6(8) . . ?
C9A C11A H56A 108.6 . . ?
C12A C11A H56A 108.6 . . ?
C9A C11A H56B 108.6 . . ?
C12A C11A H56B 108.6 . . ?
H56A C11A H56B 107.6 . . ?
C13A C12A C11A 111.1(8) . . ?
C13A C12A H57A 109.4 . . ?
C11A C12A H57A 109.4 . . ?
C13A C12A H57B 109.4 . . ?
C11A C12A H57B 109.4 . . ?
H57A C12A H57B 108.0 . . ?
C12A C13A C18A 111.0(8) . . ?
C12A C13A C14A 107.2(8) . . ?
C18A C13A C14A 111.2(8) . . ?
C12A C13A C17A 117.2(8) . . ?
C18A C13A C17A 109.2(8) . . ?
C14A C13A C17A 100.5(7) . . ?
C20A C17A C16A 113.6(9) . . ?
C20A C17A C13A 114.0(8) . . ?
C16A C17A C13A 105.0(8) . . ?
C20A C17A H59 108.0 . . ?
C16A C17A H59 108.0 . . ?
C13A C17A H59 108.0 . . ?
O20A C20A C21A 118.8(10) . . ?
O20A C20A C17A 122.2(11) . . ?
C21A C20A C17A 118.7(10) . . ?
C20A C21A H61A 109.5 . . ?
C20A C21A H61B 109.5 . . ?
H61A C21A H61B 109.5 . . ?
C20A C21A H61C 109.5 . . ?
H61A C21A H61C 109.5 . . ?
H61B C21A H61C 109.5 . . ?
N2A C35A C36A 114.0(9) . . ?
N2A C35A H62A 108.8 . . ?
C36A C35A H62A 108.8 . . ?
N2A C35A H62B 108.8 . . ?
C36A C35A H62B 108.8 . . ?
H62A C35A H62B 107.6 . . ?
C35A C36A H63A 109.5 . . ?
C35A C36A H63B 109.5 . . ?
H63A C36A H63B 109.5 . . ?
C35A C36A H63C 109.5 . . ?
H63A C36A H63C 109.5 . . ?
H63B C36A H63C 109.5 . . ?
C34A C33A C32A 119.1(8) . . ?
C34A C33A H64 120.4 . . ?
C32A C33A H64 120.4 . . ?
C33A C34A O1A 115.2(7) . . ?
C33A C34A C29A 124.8(8) . . ?
O1A C34A C29A 120.0(8) . . ?
O2A C26A O1A 118.4(8) . . ?
O2A C26A C27A 123.7(8) . . ?
O1A C26A C27A 117.9(7) . . ?
C3A C2A C1A 107.8(9) . . ?
C3A C2A H67A 110.1 . . ?
C1A C2A H67A 110.1 . . ?
C3A C2A H67B 110.1 . . ?
C1A C2A H67B 110.1 . . ?
H67A C2A H67B 108.5 . . ?
C10A C1A C2A 115.2(10) . . ?
C10A C1A H68A 108.5 . . ?
C2A C1A H68A 108.5 . . ?
C10A C1A H68B 108.5 . . ?
C2A C1A H68B 108.5 . . ?
H68A C1A H68B 107.5 . . ?
C5A C6A C7A 125.4(9) . . ?
C5A C6A H6A 117.3 . . ?
C7A C6A H6A 117.3 . . ?
C6A C7A C8A 114.3(8) . . ?
C6A C7A H70A 108.7 . . ?
C8A C7A H70A 108.7 . . ?
C6A C7A H70B 108.7 . . ?
C8A C7A H70B 108.7 . . ?
H70A C7A H70B 107.6 . . ?
C14A C8A C7A 112.1(7) . . ?
C14A C8A C9A 110.2(8) . . ?
C7A C8A C9A 110.0(8) . . ?
C14A C8A H71 108.1 . . ?
C7A C8A H71 108.1 . . ?
C9A C8A H71 108.1 . . ?
C17A C16A C15A 106.7(8) . . ?
C17A C16A H72A 110.4 . . ?
C15A C16A H72A 110.4 . . ?
C17A C16A H72B 110.4 . . ?
C15A C16A H72B 110.4 . . ?
H72A C16A H72B 108.6 . . ?
C14A C15A C16A 104.6(8) . . ?
C14A C15A H73A 110.8 . . ?
C16A C15A H73A 110.8 . . ?
C14A C15A H73B 110.8 . . ?
C16A C15A H73B 110.8 . . ?
H73A C15A H73B 108.9 . . ?
C8A C14A C15A 120.1(8) . . ?
C8A C14A C13A 115.0(7) . . ?
C15A C14A C13A 104.0(7) . . ?
C8A C14A H74 105.5 . . ?
C15A C14A H74 105.5 . . ?
C13A C14A H74 105.5 . . ?
C13A C18A H75A 109.5 . . ?
C13A C18A H75B 109.5 . . ?
H75A C18A H75B 109.5 . . ?
C13A C18A H75C 109.5 . . ?
H75A C18A H75C 109.5 . . ?
H75B C18A H75C 109.5 . . ?
C10A C19A H76A 109.5 . . ?
C10A C19A H76B 109.5 . . ?
H76A C19A H76B 109.5 . . ?
C10A C19A H76C 109.5 . . ?
H76A C19A H76C 109.5 . . ?
H76B C19A H76C 109.5 . . ?
C20B C21B H77A 109.5 . . ?
C20B C21B H77B 109.5 . . ?
H77A C21B H77B 109.5 . . ?
C20B C21B H77C 109.5 . . ?
H77A C21B H77C 109.5 . . ?
H77B C21B H77C 109.5 . . ?
O20B C20B C21B 121.6(11) . . ?
O20B C20B C17B 124.3(12) . . ?
C21B C20B C17B 114.2(11) . . ?
C20B C17B C16B 111.3(9) . . ?
C20B C17B C13B 116.1(8) . . ?
C16B C17B C13B 105.0(8) . . ?
C20B C17B H79 108.0 . . ?
C16B C17B H79 108.0 . . ?
C13B C17B H79 108.0 . . ?
C14B C13B C12B 108.0(8) . . ?
C14B C13B C18B 113.3(8) . . ?
C12B C13B C18B 111.5(9) . . ?
C14B C13B C17B 99.3(7) . . ?
C12B C13B C17B 115.2(8) . . ?
C18B C13B C17B 109.0(8) . . ?
C13B C12B C11B 110.2(9) . . ?
C13B C12B H81A 109.6 . . ?
C11B C12B H81A 109.6 . . ?
C13B C12B H81B 109.6 . . ?
C11B C12B H81B 109.6 . . ?
H81A C12B H81B 108.1 . . ?
C9B C11B C12B 114.6(8) . . ?
C9B C11B H82A 108.6 . . ?
C12B C11B H82A 108.6 . . ?
C9B C11B H82B 108.6 . . ?
C12B C11B H82B 108.6 . . ?
H82A C11B H82B 107.6 . . ?
C8B C9B C11B 113.2(8) . . ?
C8B C9B C10B 112.5(8) . . ?
C11B C9B C10B 113.7(8) . . ?
C8B C9B H83 105.5 . . ?
C11B C9B H83 105.5 . . ?
C10B C9B H83 105.5 . . ?
C5B C10B C9B 112.0(8) . . ?
C5B C10B C19B 109.3(8) . . ?
C9B C10B C19B 110.6(8) . . ?
C5B C10B C1B 106.0(8) . . ?
C9B C10B C1B 109.8(8) . . ?
C19B C10B C1B 109.0(8) . . ?
C6B C5B C10B 123.0(9) . . ?
C6B C5B C4B 120.5(9) . . ?
C10B C5B C4B 116.4(9) . . ?
C5B C4B C3B 111.5(8) . . ?
C5B C4B H86A 109.3 . . ?
C3B C4B H86A 109.3 . . ?
C5B C4B H86B 109.3 . . ?
C3B C4B H86B 109.3 . . ?
H86A C4B H86B 108.0 . . ?
O3B C3B C4B 110.5(8) . . ?
O3B C3B C2B 105.1(8) . . ?
C4B C3B C2B 112.2(9) . . ?
O3B C3B H87 109.6 . . ?
C4B C3B H87 109.6 . . ?
C2B C3B H87 109.6 . . ?
O22B C22B O3B 124.7(10) . . ?
O22B C22B C23B 124.7(10) . . ?
O3B C22B C23B 110.5(10) . . ?
C24B C23B C22B 112.2(9) . . ?
C24B C23B H89A 109.2 . . ?
C22B C23B H89A 109.2 . . ?
C24B C23B H89B 109.2 . . ?
C22B C23B H89B 109.2 . . ?
H89A C23B H89B 107.9 . . ?
C23B C24B C25B 112.1(9) . . ?
C23B C24B H90A 109.2 . . ?
C25B C24B H90A 109.2 . . ?
C23B C24B H90B 109.2 . . ?
C25B C24B H90B 109.2 . . ?
H90A C24B H90B 107.9 . . ?
O25B C25B N1B 121.9(8) . . ?
O25B C25B C24B 121.7(9) . . ?
N1B C25B C24B 116.4(8) . . ?
C28B C27B N1B 129.3(8) . . ?
C28B C27B C26B 120.2(8) . . ?
N1B C27B C26B 110.4(7) . . ?
C34B C29B C30B 115.3(8) . . ?
C34B C29B C28B 118.5(8) . . ?
C30B C29B C28B 126.2(8) . . ?
C31B C30B C29B 123.0(9) . . ?
C31B C30B H94 118.5 . . ?
C29B C30B H94 118.5 . . ?
C30B C31B C32B 120.3(8) . . ?
C30B C31B H95 119.8 . . ?
C32B C31B H95 119.8 . . ?
N2B C32B C33B 122.6(8) . . ?
N2B C32B C31B 121.3(8) . . ?
C33B C32B C31B 116.1(8) . . ?
C38B C37B N2B 112.9(10) . . ?
C38B C37B H97A 109.0 . . ?
N2B C37B H97A 109.0 . . ?
C38B C37B H97B 109.0 . . ?
N2B C37B H97B 109.0 . . ?
H97A C37B H97B 107.8 . . ?
C37B C38B H98A 109.5 . . ?
C37B C38B H98B 109.5 . . ?
H98A C38B H98B 109.5 . . ?
C37B C38B H98C 109.5 . . ?
H98A C38B H98C 109.5 . . ?
H98B C38B H98C 109.5 . . ?
C35B C36B H99A 109.5 . . ?
C35B C36B H99B 109.5 . . ?
H99A C36B H99B 109.5 . . ?
C35B C36B H99C 109.5 . . ?
H99A C36B H99C 109.5 . . ?
H99B C36B H99C 109.5 . . ?
N2B C35B C36B 114.3(9) . . ?
N2B C35B H10C 108.7 . . ?
C36B C35B H10C 108.7 . . ?
N2B C35B H10D 108.7 . . ?
C36B C35B H10D 108.7 . . ?
H10C C35B H10D 107.6 . . ?
O2B C26B O1B 117.8(8) . . ?
O2B C26B C27B 125.0(8) . . ?
O1B C26B C27B 117.1(8) . . ?
C2B C1B C10B 114.0(8) . . ?
C2B C1B H10E 108.7 . . ?
C10B C1B H10E 108.7 . . ?
C2B C1B H10F 108.7 . . ?
C10B C1B H10F 108.7 . . ?
H10E C1B H10F 107.6 . . ?
C1B C2B C3B 109.1(9) . . ?
C1B C2B H10G 109.9 . . ?
C3B C2B H10G 109.9 . . ?
C1B C2B H10H 109.9 . . ?
C3B C2B H10H 109.9 . . ?
H10G C2B H10H 108.3 . . ?
C13B C18B H10I 109.5 . . ?
C13B C18B H10J 109.5 . . ?
H10I C18B H10J 109.5 . . ?
C13B C18B H10K 109.5 . . ?
H10I C18B H10K 109.5 . . ?
H10J C18B H10K 109.5 . . ?
C13B C14B C15B 104.7(8) . . ?
C13B C14B C8B 114.1(7) . . ?
C15B C14B C8B 119.0(8) . . ?
C13B C14B H105 106.0 . . ?
C15B C14B H105 106.0 . . ?
C8B C14B H105 106.0 . . ?
C14B C15B C16B 105.1(8) . . ?
C14B C15B H10L 110.7 . . ?
C16B C15B H10L 110.7 . . ?
C14B C15B H10M 110.7 . . ?
C16B C15B H10M 110.7 . . ?
H10L C15B H10M 108.8 . . ?
C17B C16B C15B 104.0(8) . . ?
C17B C16B H10N 111.0 . . ?
C15B C16B H10N 111.0 . . ?
C17B C16B H10O 111.0 . . ?
C15B C16B H10O 111.0 . . ?
H10N C16B H10O 109.0 . . ?
C7B C8B C9B 109.6(8) . . ?
C7B C8B C14B 112.0(7) . . ?
C9B C8B C14B 110.9(8) . . ?
C7B C8B H108 108.1 . . ?
C9B C8B H108 108.1 . . ?
C14B C8B H108 108.1 . . ?
C6B C7B C8B 111.9(8) . . ?
C6B C7B H10P 109.2 . . ?
C8B C7B H10P 109.2 . . ?
C6B C7B H10Q 109.2 . . ?
C8B C7B H10Q 109.2 . . ?
H10P C7B H10Q 107.9 . . ?
C5B C6B C7B 124.3(9) . . ?
C5B C6B H110 117.9 . . ?
C7B C6B H110 117.9 . . ?
C10B C19B H11A 109.5 . . ?
C10B C19B H11B 109.5 . . ?
H11A C19B H11B 109.5 . . ?
C10B C19B H11C 109.5 . . ?
H11A C19B H11C 109.5 . . ?
H11B C19B H11C 109.5 . . ?
C34B C33B C32B 121.0(8) . . ?
C34B C33B H112 119.5 . . ?
C32B C33B H112 119.5 . . ?
C37C C38C H11D 109.5 . . ?
C37C C38C H11E 109.5 . . ?
H11D C38C H11E 109.5 . . ?
C37C C38C H11F 109.5 . . ?
H11D C38C H11F 109.5 . . ?
H11E C38C H11F 109.5 . . ?
C38C C37C N2C 110.6(12) . . ?
C38C C37C H11G 109.5 . . ?
N2C C37C H11G 109.5 . . ?
C38C C37C H11H 109.5 . . ?
N2C C37C H11H 109.5 . . ?
H11G C37C H11H 108.1 . . ?
N2C C32C C33C 121.8(8) . . ?
N2C C32C C31C 120.6(8) . . ?
C33C C32C C31C 117.6(8) . . ?
C34C C33C C32C 120.4(8) . . ?
C34C C33C H116 119.8 . . ?
C32C C33C H116 119.8 . . ?
O1C C34C C33C 117.4(8) . . ?
O1C C34C C29C 119.5(8) . . ?
C33C C34C C29C 123.1(8) . . ?
C27C C28C C29C 120.6(8) . . ?
C27C C28C H118 119.7 . . ?
C29C C28C H118 119.7 . . ?
C28C C27C N1C 128.7(8) . . ?
C28C C27C C26C 118.9(8) . . ?
N1C C27C C26C 112.5(7) . . ?
O25C C25C N1C 122.9(8) . . ?
O25C C25C C24C 123.0(9) . . ?
N1C C25C C24C 114.0(8) . . ?
C23C C24C C25C 113.2(8) . . ?
C23C C24C H12A 108.9 . . ?
C25C C24C H12A 108.9 . . ?
C23C C24C H12B 108.9 . . ?
C25C C24C H12B 108.9 . . ?
H12A C24C H12B 107.8 . . ?
C24C C23C C22C 113.5(8) . . ?
C24C C23C H12C 108.9 . . ?
C22C C23C H12C 108.9 . . ?
C24C C23C H12D 108.9 . . ?
C22C C23C H12D 108.9 . . ?
H12C C23C H12D 107.7 . . ?
O22C C22C O3C 122.1(10) . . ?
O22C C22C C23C 126.2(10) . . ?
O3C C22C C23C 111.7(9) . . ?
O3C C3C C4C 109.8(9) . . ?
O3C C3C C2C 105.9(8) . . ?
C4C C3C C2C 111.4(8) . . ?
O3C C3C H124 109.9 . . ?
C4C C3C H124 109.9 . . ?
C2C C3C H124 109.9 . . ?
C3C C4C C5C 112.8(8) . . ?
C3C C4C H12E 109.0 . . ?
C5C C4C H12E 109.0 . . ?
C3C C4C H12F 109.0 . . ?
C5C C4C H12F 109.0 . . ?
H12E C4C H12F 107.8 . . ?
C6C C5C C4C 122.0(9) . . ?
C6C C5C C10C 122.7(8) . . ?
C4C C5C C10C 115.2(8) . . ?
C5C C6C C7C 125.1(9) . . ?
C5C C6C H127 117.5 . . ?
C7C C6C H127 117.5 . . ?
C6C C7C C8C 112.5(8) . . ?
C6C C7C H12G 109.1 . . ?
C8C C7C H12G 109.1 . . ?
C6C C7C H12H 109.1 . . ?
C8C C7C H12H 109.1 . . ?
H12G C7C H12H 107.8 . . ?
C14C C8C C7C 112.5(8) . . ?
C14C C8C C9C 111.2(8) . . ?
C7C C8C C9C 107.7(7) . . ?
C14C C8C H129 108.5 . . ?
C7C C8C H129 108.5 . . ?
C9C C8C H129 108.5 . . ?
C8C C14C C13C 113.3(7) . . ?
C8C C14C C15C 118.1(8) . . ?
C13C C14C C15C 104.8(7) . . ?
C8C C14C H130 106.7 . . ?
C13C C14C H130 106.7 . . ?
C15C C14C H130 106.7 . . ?
C14C C13C C12C 107.1(8) . . ?
C14C C13C C18C 113.9(8) . . ?
C12C C13C C18C 110.3(8) . . ?
C14C C13C C17C 101.3(7) . . ?
C12C C13C C17C 115.6(8) . . ?
C18C C13C C17C 108.5(8) . . ?
C20C C17C C16C 114.8(8) . . ?
C20C C17C C13C 114.1(8) . . ?
C16C C17C C13C 105.4(8) . . ?
C20C C17C H132 107.4 . . ?
C16C C17C H132 107.4 . . ?
C13C C17C H132 107.4 . . ?
O20C C20C C21C 117.8(11) . . ?
O20C C20C C17C 121.3(11) . . ?
C21C C20C C17C 120.7(10) . . ?
C20C C21C H13A 109.5 . . ?
C20C C21C H13B 109.5 . . ?
H13A C21C H13B 109.5 . . ?
C20C C21C H13C 109.5 . . ?
H13A C21C H13C 109.5 . . ?
H13B C21C H13C 109.5 . . ?
C35C C36C H13D 109.5 . . ?
C35C C36C H13E 109.5 . . ?
H13D C36C H13E 109.5 . . ?
C35C C36C H13F 109.5 . . ?
H13D C36C H13F 109.5 . . ?
H13E C36C H13F 109.5 . . ?
N2C C35C C36C 114.3(9) . . ?
N2C C35C H13G 108.7 . . ?
C36C C35C H13G 108.7 . . ?
N2C C35C H13H 108.7 . . ?
C36C C35C H13H 108.7 . . ?
H13G C35C H13H 107.6 . . ?
O2C C26C O1C 118.5(8) . . ?
O2C C26C C27C 123.0(8) . . ?
O1C C26C C27C 118.4(8) . . ?
C31C C30C C29C 121.9(9) . . ?
C31C C30C H138 119.1 . . ?
C29C C30C H138 119.1 . . ?
C30C C31C C32C 121.2(8) . . ?
C30C C31C H139 119.4 . . ?
C32C C31C H139 119.4 . . ?
C1C C2C C3C 109.6(8) . . ?
C1C C2C H14C 109.8 . . ?
C3C C2C H14C 109.8 . . ?
C1C C2C H14D 109.8 . . ?
C3C C2C H14D 109.8 . . ?
H14C C2C H14D 108.2 . . ?
C2C C1C C10C 113.4(9) . . ?
C2C C1C H14E 108.9 . . ?
C10C C1C H14E 108.9 . . ?
C2C C1C H14F 108.9 . . ?
C10C C1C H14F 108.9 . . ?
H14E C1C H14F 107.7 . . ?
C5C C10C C1C 108.4(8) . . ?
C5C C10C C9C 110.3(7) . . ?
C1C C10C C9C 109.7(8) . . ?
C5C C10C C19C 109.8(8) . . ?
C1C C10C C19C 108.7(8) . . ?
C9C C10C C19C 109.9(8) . . ?
C14C C15C C16C 104.3(7) . . ?
C14C C15C H14G 110.9 . . ?
C16C C15C H14G 110.9 . . ?
C14C C15C H14H 110.9 . . ?
C16C C15C H14H 110.9 . . ?
H14G C15C H14H 108.9 . . ?
C17C C16C C15C 105.7(7) . . ?
C17C C16C H14I 110.6 . . ?
C15C C16C H14I 110.6 . . ?
C17C C16C H14J 110.6 . . ?
C15C C16C H14J 110.6 . . ?
H14I C16C H14J 108.7 . . ?
C11C C12C C13C 109.7(8) . . ?
C11C C12C H14K 109.7 . . ?
C13C C12C H14K 109.7 . . ?
C11C C12C H14L 109.7 . . ?
C13C C12C H14L 109.7 . . ?
H14K C12C H14L 108.2 . . ?
C12C C11C C9C 114.6(8) . . ?
C12C C11C H14M 108.6 . . ?
C9C C11C H14M 108.6 . . ?
C12C C11C H14N 108.6 . . ?
C9C C11C H14N 108.6 . . ?
H14M C11C H14N 107.6 . . ?
C11C C9C C8C 112.7(7) . . ?
C11C C9C C10C 113.0(7) . . ?
C8C C9C C10C 112.5(8) . . ?
C11C C9C H147 106.0 . . ?
C8C C9C H147 106.0 . . ?
C10C C9C H147 106.0 . . ?
C13C C18C H14O 109.5 . . ?
C13C C18C H14P 109.5 . . ?
H14O C18C H14P 109.5 . . ?
C13C C18C H14Q 109.5 . . ?
H14O C18C H14Q 109.5 . . ?
H14P C18C H14Q 109.5 . . ?
C10C C19C H14R 109.5 . . ?
C10C C19C H14S 109.5 . . ?
H14R C19C H14S 109.5 . . ?
C10C C19C H14T 109.5 . . ?
H14R C19C H14T 109.5 . . ?
H14S C19C H14T 109.5 . . ?
C33B C34B C29B 124.2(8) . . ?
C33B C34B O1B 115.7(8) . . ?
C29B C34B O1B 120.1(8) . . ?
C30 C29 C34 116.4(8) . . ?
C30 C29 C28 125.9(8) . . ?
C34 C29 C28 117.7(7) . . ?
C34C C29C C28C 119.6(8) . . ?
C34C C29C C30C 115.8(8) . . ?
C28C C29C C30C 124.6(8) . . ?

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
O20 C20 C17 C16 -28.9(16) . . . . ?
C21 C20 C17 C16 150.3(11) . . . . ?
O20 C20 C17 C13 88.8(14) . . . . ?
C21 C20 C17 C13 -92.1(13) . . . . ?
C20 C17 C13 C12 76.6(12) . . . . ?
C16 C17 C13 C12 -158.9(9) . . . . ?
C20 C17 C13 C18 -51.7(11) . . . . ?
C16 C17 C13 C18 72.8(9) . . . . ?
C20 C17 C13 C14 -169.7(9) . . . . ?
C16 C17 C13 C14 -45.3(9) . . . . ?
C12 C13 C14 C8 -61.8(10) . . . . ?
C18 C13 C14 C8 60.8(11) . . . . ?
C17 C13 C14 C8 177.4(8) . . . . ?
C12 C13 C14 C15 169.1(8) . . . . ?
C18 C13 C14 C15 -68.3(10) . . . . ?
C17 C13 C14 C15 48.3(9) . . . . ?
C15 C14 C8 C7 -67.6(11) . . . . ?
C13 C14 C8 C7 171.4(8) . . . . ?
C15 C14 C8 C9 172.2(9) . . . . ?
C13 C14 C8 C9 51.2(11) . . . . ?
C14 C8 C9 C10 -170.1(8) . . . . ?
C7 C8 C9 C10 67.2(10) . . . . ?
C14 C8 C9 C11 -39.9(12) . . . . ?
C7 C8 C9 C11 -162.7(8) . . . . ?
C11 C9 C10 C5 -179.8(8) . . . . ?
C8 C9 C10 C5 -49.5(11) . . . . ?
C11 C9 C10 C1 61.2(12) . . . . ?
C8 C9 C10 C1 -168.6(9) . . . . ?
C11 C9 C10 C19 -59.5(11) . . . . ?
C8 C9 C10 C19 70.7(11) . . . . ?
C5 C10 C1 C2 48.8(13) . . . . ?
C9 C10 C1 C2 169.7(10) . . . . ?
C19 C10 C1 C2 -67.8(13) . . . . ?
C10 C1 C2 C3 -53.8(14) . . . . ?
C22 O3 C3 C2 94.2(15) . . . . ?
C22 O3 C3 C4 -143.5(13) . . . . ?
C1 C2 C3 O3 170.8(9) . . . . ?
C1 C2 C3 C4 54.1(13) . . . . ?
C3 O3 C22 O22 -11(2) . . . . ?
C3 O3 C22 C23 179.8(11) . . . . ?
O3 C22 C23 C24 162.1(12) . . . . ?
O22 C22 C23 C24 -6(2) . . . . ?
C22 C23 C24 C25 157.7(11) . . . . ?
C27 N1 C25 O25 -2.4(17) . . . . ?
C27 N1 C25 C24 172.2(9) . . . . ?
C23 C24 C25 O25 -21.5(16) . . . . ?
C23 C24 C25 N1 163.9(10) . . . . ?
C25 N1 C27 C28 0.4(17) . . . . ?
C25 N1 C27 C26 179.0(9) . . . . ?
N1 C27 C28 C29 -178.2(9) . . . . ?
C26 C27 C28 C29 3.3(14) . . . . ?
C29 C30 C31 C32 -3.8(15) . . . . ?
C35 N2 C32 C33 -179.4(9) . . . . ?
C37 N2 C32 C33 7.7(15) . . . . ?
C35 N2 C32 C31 3.1(16) . . . . ?
C37 N2 C32 C31 -169.9(10) . . . . ?
C30 C31 C32 N2 -179.6(10) . . . . ?
C30 C31 C32 C33 2.7(15) . . . . ?
C32 N2 C37 C38 71.9(13) . . . . ?
C35 N2 C37 C38 -101.4(10) . . . . ?
C32 N2 C35 C36 -87.1(13) . . . . ?
C37 N2 C35 C36 86.1(12) . . . . ?
C26 O1 C34 C33 -177.3(9) . . . . ?
C26 O1 C34 C29 1.1(13) . . . . ?
O1 C34 C33 C32 179.9(8) . . . . ?
C29 C34 C33 C32 1.6(15) . . . . ?
N2 C32 C33 C34 -179.3(10) . . . . ?
C31 C32 C33 C34 -1.6(14) . . . . ?
C34 O1 C26 O2 179.6(8) . . . . ?
C34 O1 C26 C27 -0.6(13) . . . . ?
C28 C27 C26 O2 178.2(9) . . . . ?
N1 C27 C26 O2 -0.6(14) . . . . ?
C28 C27 C26 O1 -1.6(14) . . . . ?
N1 C27 C26 O1 179.7(8) . . . . ?
C14 C8 C7 C6 -171.7(8) . . . . ?
C9 C8 C7 C6 -48.4(11) . . . . ?
C8 C7 C6 C5 15.4(15) . . . . ?
C7 C6 C5 C4 -174.0(10) . . . . ?
C7 C6 C5 C10 2.5(17) . . . . ?
C1 C10 C5 C6 135.7(10) . . . . ?
C9 C10 C5 C6 14.9(14) . . . . ?
C19 C10 C5 C6 -107.4(11) . . . . ?
C1 C10 C5 C4 -47.7(12) . . . . ?
C9 C10 C5 C4 -168.5(9) . . . . ?
C19 C10 C5 C4 69.1(11) . . . . ?
C6 C5 C4 C3 -132.9(12) . . . . ?
C10 C5 C4 C3 50.6(14) . . . . ?
O3 C3 C4 C5 -172.7(10) . . . . ?
C2 C3 C4 C5 -52.4(14) . . . . ?
C8 C14 C15 C16 -159.2(9) . . . . ?
C13 C14 C15 C16 -32.8(10) . . . . ?
C14 C15 C16 C17 3.9(11) . . . . ?
C20 C17 C16 C15 149.6(9) . . . . ?
C13 C17 C16 C15 26.1(11) . . . . ?
C18 C13 C12 C11 -62.0(11) . . . . ?
C14 C13 C12 C11 61.2(11) . . . . ?
C17 C13 C12 C11 170.2(9) . . . . ?
C13 C12 C11 C9 -53.9(12) . . . . ?
C10 C9 C11 C12 170.4(9) . . . . ?
C8 C9 C11 C12 42.3(13) . . . . ?
C32A N2A C37A C38A 93.3(12) . . . . ?
C35A N2A C37A C38A -88.5(12) . . . . ?
C35A N2A C32A C31A 171.7(10) . . . . ?
C37A N2A C32A C31A -10.1(15) . . . . ?
C35A N2A C32A C33A -6.5(14) . . . . ?
C37A N2A C32A C33A 171.6(9) . . . . ?
N2A C32A C31A C30A 179.1(10) . . . . ?
C33A C32A C31A C30A -2.7(15) . . . . ?
C32A C31A C30A C29A 1.3(17) . . . . ?
C31A C30A C29A C34A 0.3(15) . . . . ?
C31A C30A C29A C28A -177.0(10) . . . . ?
C34A C29A C28A C27A 2.7(14) . . . . ?
C30A C29A C28A C27A 180.0(10) . . . . ?
C29A C28A C27A N1A -177.7(9) . . . . ?
C29A C28A C27A C26A 0.4(14) . . . . ?
C25A N1A C27A C28A 2.6(17) . . . . ?
C25A N1A C27A C26A -175.6(9) . . . . ?
C27A N1A C25A O25A -2.3(17) . . . . ?
C27A N1A C25A C24A 178.0(10) . . . . ?
O25A C25A C24A C23A 14.1(18) . . . . ?
N1A C25A C24A C23A -166.3(11) . . . . ?
C25A C24A C23A C22A 177.3(11) . . . . ?
C3A O3A C22A O22A 3.4(19) . . . . ?
C3A O3A C22A C23A -172.8(10) . . . . ?
C24A C23A C22A O22A 9.6(19) . . . . ?
C24A C23A C22A O3A -174.0(12) . . . . ?
C22A O3A C3A C2A -65.7(15) . . . . ?
C22A O3A C3A C4A 63.0(14) . . . . ?
O3A C3A C4A C5A 169.5(8) . . . . ?
C2A C3A C4A C5A -59.9(12) . . . . ?
C3A C4A C5A C6A -126.5(11) . . . . ?
C3A C4A C5A C10A 53.0(12) . . . . ?
C6A C5A C10A C1A 132.5(11) . . . . ?
C4A C5A C10A C1A -47.0(12) . . . . ?
C6A C5A C10A C19A -108.1(12) . . . . ?
C4A C5A C10A C19A 72.4(11) . . . . ?
C6A C5A C10A C9A 13.7(14) . . . . ?
C4A C5A C10A C9A -165.8(9) . . . . ?
C1A C10A C9A C11A 68.5(10) . . . . ?
C5A C10A C9A C11A -172.4(8) . . . . ?
C19A C10A C9A C11A -52.0(12) . . . . ?
C1A C10A C9A C8A -162.1(8) . . . . ?
C5A C10A C9A C8A -43.1(11) . . . . ?
C19A C10A C9A C8A 77.3(10) . . . . ?
C8A C9A C11A C12A 49.2(11) . . . . ?
C10A C9A C11A C12A 179.1(8) . . . . ?
C9A C11A C12A C13A -53.6(11) . . . . ?
C11A C12A C13A C18A -66.4(10) . . . . ?
C11A C12A C13A C14A 55.3(10) . . . . ?
C11A C12A C13A C17A 167.2(8) . . . . ?
C12A C13A C17A C20A 83.4(11) . . . . ?
C18A C13A C17A C20A -43.8(12) . . . . ?
C14A C13A C17A C20A -160.9(9) . . . . ?
C12A C13A C17A C16A -151.6(9) . . . . ?
C18A C13A C17A C16A 81.2(9) . . . . ?
C14A C13A C17A C16A -35.9(9) . . . . ?
C16A C17A C20A O20A -21.0(15) . . . . ?
C13A C17A C20A O20A 99.3(12) . . . . ?
C16A C17A C20A C21A 164.4(10) . . . . ?
C13A C17A C20A C21A -75.4(13) . . . . ?
C32A N2A C35A C36A 85.3(12) . . . . ?
C37A N2A C35A C36A -92.9(11) . . . . ?
N2A C32A C33A C34A -179.2(9) . . . . ?
C31A C32A C33A C34A 2.5(14) . . . . ?
C32A C33A C34A O1A -179.2(8) . . . . ?
C32A C33A C34A C29A -1.0(15) . . . . ?
C26A O1A C34A C33A -177.9(8) . . . . ?
C26A O1A C34A C29A 3.8(13) . . . . ?
C30A C29A C34A C33A -0.5(15) . . . . ?
C28A C29A C34A C33A 177.1(9) . . . . ?
C30A C29A C34A O1A 177.7(8) . . . . ?
C28A C29A C34A O1A -4.8(14) . . . . ?
C34A O1A C26A O2A -178.9(8) . . . . ?
C34A O1A C26A C27A -0.6(13) . . . . ?
C28A C27A C26A O2A 176.8(9) . . . . ?
N1A C27A C26A O2A -4.9(14) . . . . ?
C28A C27A C26A O1A -1.4(14) . . . . ?
N1A C27A C26A O1A 176.9(8) . . . . ?
O3A C3A C2A C1A -167.5(9) . . . . ?
C4A C3A C2A C1A 61.0(12) . . . . ?
C5A C10A C1A C2A 50.5(12) . . . . ?
C19A C10A C1A C2A -68.5(11) . . . . ?
C9A C10A C1A C2A 170.0(8) . . . . ?
C3A C2A C1A C10A -58.6(13) . . . . ?
C4A C5A C6A C7A -178.5(11) . . . . ?
C10A C5A C6A C7A 2.1(18) . . . . ?
C5A C6A C7A C8A 11.6(17) . . . . ?
C6A C7A C8A C14A -162.8(9) . . . . ?
C6A C7A C8A C9A -39.8(12) . . . . ?
C11A C9A C8A C14A -48.9(10) . . . . ?
C10A C9A C8A C14A -179.0(7) . . . . ?
C11A C9A C8A C7A -173.1(8) . . . . ?
C10A C9A C8A C7A 56.9(10) . . . . ?
C20A C17A C16A C15A 140.4(9) . . . . ?
C13A C17A C16A C15A 15.1(10) . . . . ?
C17A C16A C15A C14A 12.1(11) . . . . ?
C7A C8A C14A C15A -55.2(11) . . . . ?
C9A C8A C14A C15A -178.1(8) . . . . ?
C7A C8A C14A C13A 179.4(8) . . . . ?
C9A C8A C14A C13A 56.5(10) . . . . ?
C16A C15A C14A C8A -165.7(8) . . . . ?
C16A C15A C14A C13A -35.3(10) . . . . ?
C12A C13A C14A C8A -59.9(10) . . . . ?
C18A C13A C14A C8A 61.7(10) . . . . ?
C17A C13A C14A C8A 177.2(8) . . . . ?
C12A C13A C14A C15A 166.8(8) . . . . ?
C18A C13A C14A C15A -71.6(9) . . . . ?
C17A C13A C14A C15A 43.8(9) . . . . ?
O20B C20B C17B C16B -26.6(15) . . . . ?
C21B C20B C17B C16B 151.2(10) . . . . ?
O20B C20B C17B C13B 93.4(13) . . . . ?
C21B C20B C17B C13B -88.8(12) . . . . ?
C20B C17B C13B C14B -165.3(9) . . . . ?
C16B C17B C13B C14B -41.9(10) . . . . ?
C20B C17B C13B C12B 79.7(12) . . . . ?
C16B C17B C13B C12B -156.9(9) . . . . ?
C20B C17B C13B C18B -46.5(12) . . . . ?
C16B C17B C13B C18B 76.9(10) . . . . ?
C14B C13B C12B C11B 58.0(10) . . . . ?
C18B C13B C12B C11B -67.2(11) . . . . ?
C17B C13B C12B C11B 167.9(8) . . . . ?
C13B C12B C11B C9B -52.4(12) . . . . ?
C12B C11B C9B C8B 46.0(12) . . . . ?
C12B C11B C9B C10B 176.0(9) . . . . ?
C8B C9B C10B C5B -37.5(11) . . . . ?
C11B C9B C10B C5B -167.9(8) . . . . ?
C8B C9B C10B C19B 84.7(10) . . . . ?
C11B C9B C10B C19B -45.7(12) . . . . ?
C8B C9B C10B C1B -155.0(8) . . . . ?
C11B C9B C10B C1B 74.6(11) . . . . ?
C9B C10B C5B C6B 4.7(13) . . . . ?
C19B C10B C5B C6B -118.2(10) . . . . ?
C1B C10B C5B C6B 124.5(10) . . . . ?
C9B C10B C5B C4B -172.6(8) . . . . ?
C19B C10B C5B C4B 64.5(10) . . . . ?
C1B C10B C5B C4B -52.9(10) . . . . ?
C6B C5B C4B C3B -124.6(10) . . . . ?
C10B C5B C4B C3B 52.9(11) . . . . ?
C22B O3B C3B C4B -71.5(11) . . . . ?
C22B O3B C3B C2B 167.2(9) . . . . ?
C5B C4B C3B O3B -168.5(8) . . . . ?
C5B C4B C3B C2B -51.5(11) . . . . ?
C3B O3B C22B O22B -0.8(17) . . . . ?
C3B O3B C22B C23B -178.2(9) . . . . ?
O22B C22B C23B C24B 24.7(17) . . . . ?
O3B C22B C23B C24B -157.9(9) . . . . ?
C22B C23B C24B C25B -177.0(9) . . . . ?
C27B N1B C25B O25B -10.0(17) . . . . ?
C27B N1B C25B C24B 172.6(9) . . . . ?
C23B C24B C25B O25B -64.0(14) . . . . ?
C23B C24B C25B N1B 113.4(10) . . . . ?
C29B C28B C27B N1B -177.2(9) . . . . ?
C29B C28B C27B C26B 0.9(14) . . . . ?
C25B N1B C27B C28B 9.2(17) . . . . ?
C25B N1B C27B C26B -169.1(9) . . . . ?
C27B C28B C29B C34B -1.0(14) . . . . ?
C27B C28B C29B C30B 177.6(10) . . . . ?
C34B C29B C30B C31B -1.6(14) . . . . ?
C28B C29B C30B C31B 179.8(10) . . . . ?
C29B C30B C31B C32B 0.9(15) . . . . ?
C35B N2B C32B C33B 174.4(9) . . . . ?
C37B N2B C32B C33B -16.6(14) . . . . ?
C35B N2B C32B C31B -7.3(15) . . . . ?
C37B N2B C32B C31B 161.7(9) . . . . ?
C30B C31B C32B N2B -178.6(9) . . . . ?
C30B C31B C32B C33B -0.2(14) . . . . ?
C32B N2B C37B C38B 94.4(12) . . . . ?
C35B N2B C37B C38B -96.0(11) . . . . ?
C32B N2B C35B C36B 87.8(12) . . . . ?
C37B N2B C35B C36B -81.4(12) . . . . ?
C34B O1B C26B O2B -176.4(8) . . . . ?
C34B O1B C26B C27B 0.0(12) . . . . ?
C28B C27B C26B O2B 175.6(10) . . . . ?
N1B C27B C26B O2B -5.9(13) . . . . ?
C28B C27B C26B O1B -0.4(13) . . . . ?
N1B C27B C26B O1B 178.0(8) . . . . ?
C5B C10B C1B C2B 56.2(11) . . . . ?
C9B C10B C1B C2B 177.4(9) . . . . ?
C19B C10B C1B C2B -61.3(12) . . . . ?
C10B C1B C2B C3B -58.7(12) . . . . ?
O3B C3B C2B C1B 174.8(9) . . . . ?
C4B C3B C2B C1B 54.6(11) . . . . ?
C12B C13B C14B C15B 166.5(8) . . . . ?
C18B C13B C14B C15B -69.5(10) . . . . ?
C17B C13B C14B C15B 46.0(9) . . . . ?
C12B C13B C14B C8B -61.7(10) . . . . ?
C18B C13B C14B C8B 62.4(10) . . . . ?
C17B C13B C14B C8B 177.9(7) . . . . ?
C13B C14B C15B C16B -33.3(11) . . . . ?
C8B C14B C15B C16B -162.2(8) . . . . ?
C20B C17B C16B C15B 148.6(9) . . . . ?
C13B C17B C16B C15B 22.2(11) . . . . ?
C14B C15B C16B C17B 6.1(11) . . . . ?
C11B C9B C8B C7B -169.5(8) . . . . ?
C10B C9B C8B C7B 59.8(10) . . . . ?
C11B C9B C8B C14B -45.4(10) . . . . ?
C10B C9B C8B C14B -176.0(7) . . . . ?
C13B C14B C8B C7B 178.0(8) . . . . ?
C15B C14B C8B C7B -57.5(11) . . . . ?
C13B C14B C8B C9B 55.2(10) . . . . ?
C15B C14B C8B C9B 179.7(8) . . . . ?
C9B C8B C7B C6B -48.3(10) . . . . ?
C14B C8B C7B C6B -171.8(8) . . . . ?
C10B C5B C6B C7B 5.8(15) . . . . ?
C4B C5B C6B C7B -177.0(9) . . . . ?
C8B C7B C6B C5B 16.9(14) . . . . ?
N2B C32B C33B C34B 178.7(10) . . . . ?
C31B C32B C33B C34B 0.3(13) . . . . ?
C32C N2C C37C C38C 92.4(13) . . . . ?
C35C N2C C37C C38C -89.1(12) . . . . ?
C35C N2C C32C C33C 166.6(9) . . . . ?
C37C N2C C32C C33C -15.1(15) . . . . ?
C35C N2C C32C C31C -13.7(15) . . . . ?
C37C N2C C32C C31C 164.7(10) . . . . ?
N2C C32C C33C C34C -179.2(9) . . . . ?
C31C C32C C33C C34C 1.1(14) . . . . ?
C26C O1C C34C C33C 179.1(9) . . . . ?
C26C O1C C34C C29C -2.2(13) . . . . ?
C32C C33C C34C O1C 177.4(8) . . . . ?
C32C C33C C34C C29C -1.2(15) . . . . ?
C29C C28C C27C N1C 178.8(9) . . . . ?
C29C C28C C27C C26C -1.8(14) . . . . ?
C25C N1C C27C C28C -1.4(16) . . . . ?
C25C N1C C27C C26C 179.1(9) . . . . ?
C27C N1C C25C O25C 3.7(16) . . . . ?
C27C N1C C25C C24C -172.8(9) . . . . ?
O25C C25C C24C C23C -5.2(15) . . . . ?
N1C C25C C24C C23C 171.2(9) . . . . ?
C25C C24C C23C C22C -154.0(9) . . . . ?
C3C O3C C22C O22C -1.0(16) . . . . ?
C3C O3C C22C C23C -179.1(9) . . . . ?
C24C C23C C22C O22C 19.0(17) . . . . ?
C24C C23C C22C O3C -163.0(9) . . . . ?
C22C O3C C3C C4C -87.0(11) . . . . ?
C22C O3C C3C C2C 152.6(9) . . . . ?
O3C C3C C4C C5C -168.4(8) . . . . ?
C2C C3C C4C C5C -51.3(12) . . . . ?
C3C C4C C5C C6C -131.2(11) . . . . ?
C3C C4C C5C C10C 50.4(12) . . . . ?
C4C C5C C6C C7C -174.0(10) . . . . ?
C10C C5C C6C C7C 4.3(17) . . . . ?
C5C C6C C7C C8C 14.5(15) . . . . ?
C6C C7C C8C C14C -168.6(8) . . . . ?
C6C C7C C8C C9C -45.8(11) . . . . ?
C7C C8C C14C C13C 177.6(8) . . . . ?
C9C C8C C14C C13C 56.8(10) . . . . ?
C7C C8C C14C C15C -59.3(12) . . . . ?
C9C C8C C14C C15C 179.8(8) . . . . ?
C8C C14C C13C C12C -65.0(10) . . . . ?
C15C C14C C13C C12C 164.9(8) . . . . ?
C8C C14C C13C C18C 57.2(11) . . . . ?
C15C C14C C13C C18C -72.9(10) . . . . ?
C8C C14C C13C C17C 173.5(8) . . . . ?
C15C C14C C13C C17C 43.4(9) . . . . ?
C14C C13C C17C C20C -162.8(9) . . . . ?
C12C C13C C17C C20C 81.9(11) . . . . ?
C18C C13C C17C C20C -42.6(11) . . . . ?
C14C C13C C17C C16C -35.9(10) . . . . ?
C12C C13C C17C C16C -151.2(9) . . . . ?
C18C C13C C17C C16C 84.2(10) . . . . ?
C16C C17C C20C O20C -12.0(17) . . . . ?
C13C C17C C20C O20C 109.8(13) . . . . ?
C16C C17C C20C C21C 172.8(10) . . . . ?
C13C C17C C20C C21C -65.3(14) . . . . ?
C32C N2C C35C C36C 89.1(12) . . . . ?
C37C N2C C35C C36C -89.4(11) . . . . ?
C34C O1C C26C O2C 179.5(8) . . . . ?
C34C O1C C26C C27C -1.0(13) . . . . ?
C28C C27C C26C O2C -177.5(9) . . . . ?
N1C C27C C26C O2C 2.0(14) . . . . ?
C28C C27C C26C O1C 3.0(13) . . . . ?
N1C C27C C26C O1C -177.5(8) . . . . ?
C29C C30C C31C C32C 1.8(15) . . . . ?
N2C C32C C31C C30C 178.8(9) . . . . ?
C33C C32C C31C C30C -1.4(14) . . . . ?
O3C C3C C2C C1C 174.6(9) . . . . ?
C4C C3C C2C C1C 55.2(12) . . . . ?
C3C C2C C1C C10C -58.8(11) . . . . ?
C6C C5C C10C C1C 131.1(11) . . . . ?
C4C C5C C10C C1C -50.5(11) . . . . ?
C6C C5C C10C C9C 11.0(14) . . . . ?
C4C C5C C10C C9C -170.6(9) . . . . ?
C6C C5C C10C C19C -110.3(11) . . . . ?
C4C C5C C10C C19C 68.1(11) . . . . ?
C2C C1C C10C C5C 55.3(11) . . . . ?
C2C C1C C10C C9C 175.8(8) . . . . ?
C2C C1C C10C C19C -64.0(10) . . . . ?
C8C C14C C15C C16C -161.6(9) . . . . ?
C13C C14C C15C C16C -34.4(10) . . . . ?
C20C C17C C16C C15C 141.7(10) . . . . ?
C13C C17C C16C C15C 15.2(11) . . . . ?
C14C C15C C16C C17C 11.2(11) . . . . ?
C14C C13C C12C C11C 60.6(10) . . . . ?
C18C C13C C12C C11C -63.8(11) . . . . ?
C17C C13C C12C C11C 172.6(8) . . . . ?
C13C C12C C11C C9C -52.7(12) . . . . ?
C12C C11C C9C C8C 44.1(12) . . . . ?
C12C C11C C9C C10C 173.1(9) . . . . ?
C14C C8C C9C C11C -44.3(11) . . . . ?
C7C C8C C9C C11C -167.9(8) . . . . ?
C14C C8C C9C C10C -173.4(8) . . . . ?
C7C C8C C9C C10C 62.9(10) . . . . ?
C5C C10C C9C C11C -173.7(8) . . . . ?
C1C C10C C9C C11C 66.9(10) . . . . ?
C19C C10C C9C C11C -52.5(10) . . . . ?
C5C C10C C9C C8C -44.7(11) . . . . ?
C1C C10C C9C C8C -164.0(8) . . . . ?
C19C C10C C9C C8C 76.5(9) . . . . ?
C32B C33B C34B C29B -1.1(15) . . . . ?
C32B C33B C34B O1B 178.8(8) . . . . ?
C30B C29B C34B C33B 1.7(15) . . . . ?
C28B C29B C34B C33B -179.5(9) . . . . ?
C30B C29B C34B O1B -178.2(8) . . . . ?
C28B C29B C34B O1B 0.6(14) . . . . ?
C26B O1B C34B C33B 180.0(9) . . . . ?
C26B O1B C34B C29B -0.1(13) . . . . ?
C31 C30 C29 C34 3.5(14) . . . . ?
C31 C30 C29 C28 -177.8(10) . . . . ?
C33 C34 C29 C30 -2.4(14) . . . . ?
O1 C34 C29 C30 179.3(8) . . . . ?
C33 C34 C29 C28 178.8(9) . . . . ?
O1 C34 C29 C28 0.6(13) . . . . ?
C27 C28 C29 C30 178.6(10) . . . . ?
C27 C28 C29 C34 -2.8(14) . . . . ?
O1C C34C C29C C28C 3.4(14) . . . . ?
C33C C34C C29C C28C -178.0(9) . . . . ?
O1C C34C C29C C30C -177.1(8) . . . . ?
C33C C34C C29C C30C 1.5(14) . . . . ?
C27C C28C C29C C34C -1.4(14) . . . . ?
C27C C28C C29C C30C 179.2(9) . . . . ?
C31C C30C C29C C34C -1.8(14) . . . . ?
C31C C30C C29C C28C 177.7(10) . . . . ?

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
N1 H1 O2A 0.88 2.14 3.000(9) 166.3 . yes
N1B H7 O2C 0.88 2.13 2.975(9) 160.9 . yes
N1C H13 O2B 0.88 2.12 2.938(9) 154.4 . yes
C31 H20 O25A 0.95 2.62 3.352(11) 134.7 1_455 yes
C37 H22B O20 0.99 2.61 3.454(13) 143.2 1_454 yes
C28A H45 O25A 0.95 2.27 2.860(11) 119.7 . yes
C4A H52B O22A 0.99 2.56 3.068(13) 111.6 . yes
C21A H61A O22C 0.98 2.59 3.490(16) 152.7 2_646 yes
C35A H62B O20A 0.99 2.40 3.229(12) 140.9 1_656 yes
C2A H67A O22A 0.99 2.53 3.023(13) 110.7 . yes
C4B H86B O22B 0.99 2.54 3.058(12) 112.7 . yes
C24B H90B O2C 0.99 2.49 3.293(12) 138.0 . yes
C24B H90A O22A 0.99 2.63 3.479(14) 143.3 . yes
C31B H95 O25C 0.95 2.62 3.412(11) 140.8 1_655 yes
C37C H11G O20C 0.99 2.39 3.269(14) 147.9 1_454 yes
C28C H118 O25C 0.95 2.33 2.899(11) 118.1 . yes
C24C H12A O2B 0.99 2.66 3.190(11) 113.6 . yes
C31C H139 O25B 0.95 2.59 3.396(11) 142.6 1_455 yes
N1A H5 O2 0.88 2.15 3.014(9) 165.4 . yes
N1 H1 O2A 0.88 2.14 3.000(9) 166.3 . yes
N1B H7 O2C 0.88 2.13 2.975(9) 160.9 . yes
N1C H13 O2B 0.88 2.12 2.938(9) 154.4 . yes
C31 H20 O25A 0.95 2.62 3.352(11) 134.7 1_455 yes
C37 H22B O20 0.99 2.61 3.454(13) 143.2 1_454 yes
C28A H45 O25A 0.95 2.27 2.860(11) 119.7 . yes
C4A H52B O22A 0.99 2.56 3.068(13) 111.6 . yes
C21A H61A O22C 0.98 2.59 3.490(16) 152.7 2_646 yes
C35A H62B O20A 0.99 2.40 3.229(12) 140.9 1_656 yes
C2A H67A O22A 0.99 2.53 3.023(13) 110.7 . yes
C4B H86B O22B 0.99 2.54 3.058(12) 112.7 . yes
C24B H90A O22A 0.99 2.63 3.479(14) 143.3 . yes
C24B H90B O2C 0.99 2.49 3.293(12) 138.0 . yes
C31B H95 O25C 0.95 2.62 3.412(11) 140.8 1_655 yes
C37C H11G O20C 0.99 2.39 3.269(14) 147.9 1_454 yes
C28C H118 O25C 0.95 2.33 2.899(11) 118.1 . yes
C24C H12A O2B 0.99 2.66 3.190(11) 113.6 . yes
C31C H139 O25B 0.95 2.59 3.396(11) 142.6 1_455 yes
N1A H5 O2 0.88 2.15 3.014(9) 165.4 . yes

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.070

