#------------------------------------------------------------------------------
#$Date: 2024-05-05 07:00:42 +0300 (Sun, 05 May 2024) $
#$Revision: 291687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/98/7159862.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7159862
loop_
_publ_author_name
'Ramírez-Lozano, Claudia M'
'Ochoa, Ma Eugenia'
'Labra-Vázquez, Pablo'
'Jiménez-Sánchez, Arturo'
'Farfán, Norberto'
'Santillan, Rosa'
_publ_section_title
;
 Exploring the self-assembly dynamics of novel steroid-coumarin
 conjugates: a comprehensive spectroscopic and solid-state investigation.
;
_journal_issue                   16
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3314
_journal_page_last               3327
_journal_paper_doi               10.1039/d4ob00192c
_journal_volume                  22
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_sum            'C38 H52 N2 O6'
_chemical_formula_weight         632.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-01-11 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.194(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.550(4)
_cell_length_b                   19.972(10)
_cell_length_c                   14.943(7)
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      22.07
_cell_measurement_theta_min      2.46
_cell_volume                     3433(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            85533
_diffrn_reflns_point_group_measured_fraction_full 0.761
_diffrn_reflns_point_group_measured_fraction_max 0.683
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.717
_diffrn_reflns_theta_min         2.043
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.3(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         9953
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0744P)²+0.4846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1313
_reflns_Friedel_coverage         0.631
_reflns_Friedel_fraction_full    0.614
_reflns_Friedel_fraction_max     0.545
_reflns_number_gt                7260
_reflns_number_total             9953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00192c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7159862--7159865.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7159862
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.974
_exptl_absorpt_special_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3180(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 . . . . .
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'
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_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_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
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) . . . . ?
