#------------------------------------------------------------------------------
#$Date: 2022-01-13 03:59:36 +0200 (Thu, 13 Jan 2022) $
#$Revision: 272019 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244193.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_7244193
loop_
_publ_author_name
'Al-Azemi, Talal F.'
'Vinodh, Mickey'
_publ_section_title
;
 External-stimulus-triggered conformational inversion of mechanically
 self-locked pseudo[1]catenane and gemini-catenanes based on
 A1/A2-alkyne--azide-difunctionalized pillar[5]arenes
;
_journal_issue                   3
_journal_name_full               'RSC Advances'
_journal_page_first              1797
_journal_page_last               1806
_journal_paper_doi               10.1039/D1RA09043G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C118 H148 N8 O22'
_chemical_formula_weight         2030.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-10-05 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.587(7)
_cell_angle_beta                 92.917(7)
_cell_angle_gamma                90.911(6)
_cell_formula_units_Z            1
_cell_length_a                   10.7868(12)
_cell_length_b                   15.821(2)
_cell_length_c                   16.455(2)
_cell_measurement_reflns_used    9182
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.13
_cell_measurement_theta_min      2.70
_cell_volume                     2798.5(6)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            69930
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        63.680
_diffrn_reflns_theta_max         63.679
_diffrn_reflns_theta_min         2.694
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       Block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.1177
_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)+(0.0151P)²+11.3190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2613
_refine_ls_wR_factor_ref         0.2797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5918
_reflns_number_total             8689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra09043g2.cif
_cod_data_source_block           36D1DCM
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7244193
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0568(4) 0.6326(3) 0.5297(3) 0.0615(12) Uani 1 1 d . . . . .
N1 N -0.0913(9) 0.8034(4) 0.5601(5) 0.120(3) Uani 1 1 d . . . . .
C1 C 0.2416(6) 0.5569(4) 0.5455(4) 0.0500(16) Uani 1 1 d . . . . .
O2 O 0.3276(4) 0.3909(3) 0.6869(3) 0.0614(12) Uani 1 1 d . . . . .
N2 N -0.1471(9) 0.8609(4) 0.5172(5) 0.122(3) Uani 1 1 d . . . . .
C2 C 0.1203(6) 0.5691(4) 0.5673(4) 0.0511(16) Uani 1 1 d . . . . .
C3 C 0.0685(6) 0.5190(4) 0.6236(4) 0.0500(15) Uani 1 1 d . . . . .
H3 H -0.014192 0.525888 0.635543 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1380(6) 0.4587(4) 0.6624(4) 0.0474(15) Uani 1 1 d . . . . .
C5 C 0.2612(6) 0.4499(4) 0.6442(4) 0.0479(15) Uani 1 1 d . . . . .
O6 O 0.4298(5) 0.8568(3) 0.9943(3) 0.0747(15) Uani 1 1 d . . . . .
C6 C 0.3112(6) 0.4968(4) 0.5846(4) 0.0526(16) Uani 1 1 d . . . . .
H6 H 0.392632 0.487711 0.570741 0.063 Uiso 1 1 calc R U . . .
C7 C 0.0787(6) 0.4083(4) 0.7263(4) 0.0543(17) Uani 1 1 d . . . . .
H7A H -0.007042 0.394750 0.709126 0.065 Uiso 1 1 calc R U . . .
H7B H 0.122083 0.355469 0.731451 0.065 Uiso 1 1 calc R U . . .
O7 O 0.1147(5) 0.9314(3) 0.7893(3) 0.0761(15) Uani 1 1 d . . . . .
O3 O -0.1136(5) 0.5123(3) 0.7746(3) 0.0764(15) Uani 1 1 d . . . . .
N3 N -0.2025(6) 0.8206(4) 0.4518(4) 0.0667(16) Uani 1 1 d . . . . .
O4 O 0.2980(5) 0.5025(4) 0.9876(3) 0.0848(17) Uani 1 1 d . . . . .
N4 N 0.6168(7) 0.3171(4) 0.2080(4) 0.0763(18) Uani 1 1 d . . . . .
O5 O -0.0586(5) 0.7450(3) 0.9786(4) 0.0856(17) Uani 1 1 d . . . . .
C8 C 0.0837(6) 0.4580(4) 0.8079(4) 0.0495(15) Uani 1 1 d . . . . .
O8 O 0.6170(5) 0.9868(4) 0.7609(3) 0.0849(17) Uani 1 1 d . . . . .
C9 C -0.0101(6) 0.5136(4) 0.8279(4) 0.0559(17) Uani 1 1 d . . . . .
O9 O 0.2668(5) 0.9208(3) 0.5089(3) 0.0777(16) Uani 1 1 d . . . . .
C10 C 0.0022(7) 0.5670(4) 0.8984(4) 0.0597(18) Uani 1 1 d . . . . .
H10 H -0.060761 0.604424 0.910587 0.072 Uiso 1 1 calc R U . . .
O10 O 0.5226(5) 0.6286(3) 0.5634(3) 0.0768(15) Uani 1 1 d . . . . .
C11 C 0.1068(7) 0.5653(4) 0.9506(4) 0.0559(17) Uani 1 1 d . . . . .
O11 O 0.4212(11) 0.2676(7) 0.1714(8) 0.203(5) Uani 1 1 d . . . . .
C12 C 0.1971(6) 0.5060(4) 0.9330(4) 0.0577(17) Uani 1 1 d . . . . .
C13 C 0.1847(6) 0.4540(4) 0.8619(4) 0.0572(17) Uani 1 1 d . . . . .
H13 H 0.246404 0.415300 0.850476 0.069 Uiso 1 1 calc R U . . .
C14 C 0.1186(8) 0.6274(4) 1.0250(4) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.181237 0.607712 1.063441 0.079 Uiso 1 1 calc R U . . .
H14B H 0.040258 0.629000 1.051435 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2206(7) 0.8803(4) 0.9604(4) 0.0568(17) Uani 1 1 d . . . . .
C17 C 0.0978(7) 0.8536(4) 0.9574(4) 0.0636(19) Uani 1 1 d . . . . .
H17 H 0.036589 0.890421 0.940726 0.076 Uiso 1 1 calc R U . . .
C16 C 0.0628(7) 0.7721(4) 0.9790(5) 0.0643(19) Uani 1 1 d . . . . .
C15 C 0.1539(7) 0.7166(4) 1.0032(4) 0.0592(18) Uani 1 1 d . . . . .
C19 C 0.3102(7) 0.8255(4) 0.9878(4) 0.0610(18) Uani 1 1 d . . . . .
C20 C 0.2757(7) 0.7439(4) 1.0077(4) 0.0594(18) Uani 1 1 d . . . . .
H20 H 0.337007 0.707159 1.024397 0.071 Uiso 1 1 calc R U . . .
C21 C 0.2556(8) 0.9678(4) 0.9339(4) 0.069(2) Uani 1 1 d . . . . .
H21A H 0.314378 0.994876 0.974307 0.083 Uiso 1 1 calc R U . . .
H21B H 0.181967 1.002069 0.931767 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3127(7) 0.9648(4) 0.8508(4) 0.0572(18) Uani 1 1 d . . . . .
C23 C 0.2387(7) 0.9439(4) 0.7805(4) 0.0597(18) Uani 1 1 d . . . . .
C24 C 0.2938(7) 0.9376(4) 0.7053(4) 0.0621(19) Uani 1 1 d . . . . .
H24 H 0.243983 0.923828 0.658387 0.075 Uiso 1 1 calc R U . . .
C25 C 0.4198(7) 0.9512(4) 0.6981(4) 0.0596(19) Uani 1 1 d . . . . .
C26 C 0.4912(7) 0.9733(4) 0.7690(5) 0.0631(19) Uani 1 1 d . . . . .
C27 C 0.4361(8) 0.9802(4) 0.8443(5) 0.065(2) Uani 1 1 d . . . . .
H27 H 0.485186 0.995822 0.891125 0.078 Uiso 1 1 calc R U . . .
C28 C 0.4770(7) 0.9385(4) 0.6151(4) 0.065(2) Uani 1 1 d . . . . .
H28A H 0.452569 0.984170 0.581368 0.078 Uiso 1 1 calc R U . . .
H28B H 0.566847 0.940165 0.622561 0.078 Uiso 1 1 calc R U . . .
C29 C 0.4352(7) 0.8546(4) 0.5725(4) 0.0585(18) Uani 1 1 d . . . . .
C30 C 0.3274(7) 0.8463(4) 0.5230(4) 0.0596(18) Uani 1 1 d . . . . .
C32 C 0.3463(6) 0.6942(4) 0.5095(4) 0.0516(16) Uani 1 1 d . . . . .
C31 C 0.2821(6) 0.7672(4) 0.4934(4) 0.0549(17) Uani 1 1 d . . . . .
H31 H 0.207595 0.762957 0.462282 0.066 Uiso 1 1 calc R U . . .
C33 C 0.4580(7) 0.7029(4) 0.5539(4) 0.0579(17) Uani 1 1 d . . . . .
C43 C 0.8462(6) 0.2367(4) 0.7635(5) 0.0641(19) Uani 1 1 d . . . . .
H43A H 0.877872 0.286170 0.796268 0.077 Uiso 1 1 calc R U . . .
H43B H 0.869647 0.242865 0.708030 0.077 Uiso 1 1 calc R U . . .
C42 C 0.7058(7) 0.2357(5) 0.7642(5) 0.068(2) Uani 1 1 d . . . . .
H42A H 0.673519 0.185029 0.733439 0.082 Uiso 1 1 calc R U . . .
H42B H 0.681621 0.232795 0.819926 0.082 Uiso 1 1 calc R U . . .
C41 C 0.6475(7) 0.3123(5) 0.7285(5) 0.069(2) Uani 1 1 d . . . . .
H41A H 0.683685 0.362577 0.757864 0.083 Uiso 1 1 calc R U . . .
H41B H 0.670437 0.313593 0.672343 0.083 Uiso 1 1 calc R U . . .
C40 C 0.5106(7) 0.3180(5) 0.7297(5) 0.073(2) Uani 1 1 d . . . . .
H40A H 0.487978 0.330746 0.785334 0.088 Uiso 1 1 calc R U . . .
H40B H 0.473749 0.263288 0.711446 0.088 Uiso 1 1 calc R U . . .
C39 C 0.4573(6) 0.3842(5) 0.6768(5) 0.0627(19) Uani 1 1 d . . . . .
H39A H 0.498200 0.438435 0.691557 0.075 Uiso 1 1 calc R U . . .
H39B H 0.471729 0.368914 0.620085 0.075 Uiso 1 1 calc R U . . .
C38 C -0.1827(8) 0.7379(4) 0.4543(5) 0.074(2) Uani 1 1 d . . . . .
H38 H -0.212960 0.695566 0.416444 0.088 Uiso 1 1 calc R U . . .
C37 C -0.1112(7) 0.7272(4) 0.5215(5) 0.066(2) Uani 1 1 d . . . . .
C36 C -0.0638(7) 0.6488(4) 0.5558(5) 0.066(2) Uani 1 1 d . . . . .
H36A H -0.061677 0.655089 0.614915 0.079 Uiso 1 1 calc R U . . .
H36B H -0.118878 0.601399 0.538131 0.079 Uiso 1 1 calc R U . . .
C35 C 0.2953(6) 0.6072(4) 0.4796(4) 0.0526(16) Uani 1 1 d . . . . .
H35A H 0.361411 0.575074 0.455411 0.063 Uiso 1 1 calc R U . . .
H35B H 0.231092 0.613912 0.437168 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5027(7) 0.7815(4) 0.5855(4) 0.0601(18) Uani 1 1 d . . . . .
H34 H 0.578157 0.785578 0.615480 0.072 Uiso 1 1 calc R U . . .
C47 C -0.2293(7) 0.8426(5) 0.3055(5) 0.072(2) Uani 1 1 d . . . . .
H47A H -0.251663 0.783677 0.291433 0.086 Uiso 1 1 calc R U . . .
H47B H -0.273894 0.876524 0.266998 0.086 Uiso 1 1 calc R U . . .
C46 C -0.0912(7) 0.8548(5) 0.2963(5) 0.073(2) Uani 1 1 d . . . . .
H46A H -0.046963 0.816765 0.331096 0.088 Uiso 1 1 calc R U . . .
H46B H -0.067479 0.912254 0.315598 0.088 Uiso 1 1 calc R U . . .
C45 C -0.0494(7) 0.8391(5) 0.2093(5) 0.075(2) Uani 1 1 d . . . . .
H45A H -0.081275 0.784260 0.187257 0.090 Uiso 1 1 calc R U . . .
H45B H -0.084597 0.881815 0.175660 0.090 Uiso 1 1 calc R U . . .
C44 C 0.9096(7) 0.1586(5) 0.7951(5) 0.071(2) Uani 1 1 d . . . . .
H44A H 0.889259 0.153378 0.851277 0.085 Uiso 1 1 calc R U . . .
H44B H 0.876631 0.108701 0.763517 0.085 Uiso 1 1 calc R U . . .
C51 C -0.1500(9) 0.7951(7) 0.9430(9) 0.139(5) Uani 1 1 d . . . . .
H51A H -0.155674 0.847536 0.975172 0.209 Uiso 1 1 calc R U . . .
H51B H -0.228644 0.765515 0.940531 0.209 Uiso 1 1 calc R U . . .
H51C H -0.128387 0.806650 0.888823 0.209 Uiso 1 1 calc R U . . .
C50 C 0.3704(10) 0.4285(7) 0.9827(7) 0.124(4) Uani 1 1 d . . . . .
H50A H 0.316738 0.379291 0.980360 0.186 Uiso 1 1 calc R U . . .
H50B H 0.426455 0.428217 1.029881 0.186 Uiso 1 1 calc R U . . .
H50C H 0.416958 0.427826 0.934475 0.186 Uiso 1 1 calc R U . . .
C49 C -0.2197(8) 0.5555(7) 0.8005(6) 0.108(3) Uani 1 1 d . . . . .
H49A H -0.237515 0.540094 0.854265 0.162 Uiso 1 1 calc R U . . .
H49B H -0.289307 0.540204 0.763514 0.162 Uiso 1 1 calc R U . . .
H49C H -0.204448 0.615483 0.801298 0.162 Uiso 1 1 calc R U . . .
C48 C -0.2710(8) 0.8666(5) 0.3909(5) 0.077(2) Uani 1 1 d . . . . .
H48A H -0.258181 0.926948 0.403033 0.092 Uiso 1 1 calc R U . . .
H48B H -0.359069 0.853928 0.393071 0.092 Uiso 1 1 calc R U . . .
C52 C 0.5232(8) 0.8077(6) 1.0305(6) 0.095(3) Uani 1 1 d . . . . .
H52A H 0.499385 0.793406 1.083475 0.142 Uiso 1 1 calc R U . . .
H52B H 0.599897 0.839655 1.035864 0.142 Uiso 1 1 calc R U . . .
H52C H 0.533674 0.756798 0.996929 0.142 Uiso 1 1 calc R U . . .
C56 C 0.6235(8) 0.6301(5) 0.6194(5) 0.083(2) Uani 1 1 d . . . . .
H56A H 0.686630 0.667914 0.602950 0.124 Uiso 1 1 calc R U . . .
H56B H 0.656047 0.574131 0.621711 0.124 Uiso 1 1 calc R U . . .
H56C H 0.597445 0.649261 0.672248 0.124 Uiso 1 1 calc R U . . .
C57 C 0.5718(13) 0.4045(5) 0.1946(7) 0.142(5) Uani 1 1 d . . . . .
H57A H 0.485066 0.401731 0.178154 0.213 Uiso 1 1 calc R U . . .
H57B H 0.617524 0.428381 0.152755 0.213 Uiso 1 1 calc R U . . .
H57C H 0.583898 0.439372 0.244335 0.213 Uiso 1 1 calc R U . . .
C58 C 0.7421(9) 0.2978(7) 0.2340(7) 0.116(4) Uani 1 1 d . . . . .
H58A H 0.741959 0.246463 0.262104 0.174 Uiso 1 1 calc R U . . .
H58B H 0.776184 0.343407 0.269982 0.174 Uiso 1 1 calc R U . . .
H58C H 0.791591 0.290803 0.187287 0.174 Uiso 1 1 calc R U . . .
C59 C 0.5345(11) 0.2541(7) 0.1941(7) 0.104(3) Uani 1 1 d . . . . .
H59 H 0.559425 0.198826 0.200825 0.125 Uiso 1 1 calc R U . . .
C55 C 0.1703(10) 0.9190(5) 0.4480(6) 0.114(4) Uani 1 1 d . . . . .
H55A H 0.199761 0.894593 0.397823 0.171 Uiso 1 1 calc R U . . .
H55B H 0.143494 0.975623 0.440370 0.171 Uiso 1 1 calc R U . . .
H55C H 0.101978 0.885426 0.464169 0.171 Uiso 1 1 calc R U . . .
C54 C 0.6974(9) 0.9754(8) 0.8283(7) 0.131(4) Uani 1 1 d . . . . .
H54A H 0.690430 1.022004 0.867926 0.197 Uiso 1 1 calc R U . . .
H54B H 0.781169 0.972776 0.811349 0.197 Uiso 1 1 calc R U . . .
H54C H 0.675888 0.923529 0.851962 0.197 Uiso 1 1 calc R U . . .
C53 C 0.0400(8) 0.8945(6) 0.7216(5) 0.090(3) Uani 1 1 d . . . . .
H53A H 0.035467 0.933159 0.678924 0.135 Uiso 1 1 calc R U . . .
H53B H -0.042087 0.882888 0.738622 0.135 Uiso 1 1 calc R U . . .
H53C H 0.076331 0.842672 0.701914 0.135 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 O1 C36 116.2(5) . . ?
N2 N1 C37 108.9(7) . . ?
C2 C1 C6 118.2(6) . . ?
C2 C1 C35 120.5(6) . . ?
C6 C1 C35 121.3(6) . . ?
C5 O2 C39 119.0(5) . . ?
N1 N2 N3 107.2(6) . . ?
O1 C2 C1 116.1(6) . . ?
O1 C2 C3 123.5(6) . . ?
C1 C2 C3 120.4(6) . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 118.4(6) . . ?
C5 C4 C7 122.3(6) . . ?
C3 C4 C7 119.2(6) . . ?
C4 C5 O2 116.1(5) . . ?
C4 C5 C6 120.4(6) . . ?
O2 C5 C6 123.5(6) . . ?
C19 O6 C52 118.7(6) . . ?
C5 C6 C1 121.2(6) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C4 110.8(5) . . ?
C8 C7 H7A 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C23 O7 C53 118.7(6) . . ?
C9 O3 C49 117.9(6) . . ?
N2 N3 C38 109.1(6) . . ?
N2 N3 C48 121.0(6) . . ?
C38 N3 C48 129.9(7) . . ?
C12 O4 C50 117.2(7) . . ?
C59 N4 C58 118.8(9) . . ?
C59 N4 C57 116.8(9) . . ?
C58 N4 C57 124.4(8) . . ?
C16 O5 C51 118.3(7) . . ?
C13 C8 C9 118.1(6) . . ?
C13 C8 C7 121.1(6) . . ?
C9 C8 C7 120.6(6) . . ?
C26 O8 C54 117.9(7) . . ?
O3 C9 C10 123.0(6) . . ?
O3 C9 C8 116.5(6) . . ?
C10 C9 C8 120.4(6) . . ?
C30 O9 C55 118.4(6) . . ?
C11 C10 C9 121.1(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C33 O10 C56 118.5(6) . . ?
C10 C11 C12 118.4(6) . . ?
C10 C11 C14 119.2(6) . . ?
C12 C11 C14 122.4(7) . . ?
O4 C12 C13 122.4(6) . . ?
O4 C12 C11 117.7(6) . . ?
C13 C12 C11 120.0(6) . . ?
C8 C13 C12 121.9(6) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C11 C14 C15 112.3(6) . . ?
C11 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C11 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C17 C18 C19 118.2(6) . . ?
C17 C18 C21 120.5(7) . . ?
C19 C18 C21 121.3(7) . . ?
C18 C17 C16 121.8(7) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
O5 C16 C15 117.8(7) . . ?
O5 C16 C17 122.8(7) . . ?
C15 C16 C17 119.4(7) . . ?
C20 C15 C16 118.7(7) . . ?
C20 C15 C14 121.0(7) . . ?
C16 C15 C14 120.3(7) . . ?
O6 C19 C18 115.9(6) . . ?
O6 C19 C20 124.1(7) . . ?
C18 C19 C20 120.0(7) . . ?
C15 C20 C19 121.9(7) . . ?
C15 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C18 C21 C22 113.0(6) . . ?
C18 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C18 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C27 C22 C23 119.1(7) . . ?
C27 C22 C21 121.0(7) . . ?
C23 C22 C21 119.9(7) . . ?
O7 C23 C22 117.3(7) . . ?
O7 C23 C24 123.6(6) . . ?
C22 C23 C24 119.0(7) . . ?
C25 C24 C23 122.4(7) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 117.4(7) . . ?
C24 C25 C28 120.5(6) . . ?
C26 C25 C28 122.1(7) . . ?
O8 C26 C25 116.7(7) . . ?
O8 C26 C27 122.9(7) . . ?
C25 C26 C27 120.3(7) . . ?
C22 C27 C26 121.7(7) . . ?
C22 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C25 110.9(6) . . ?
C29 C28 H28A 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C34 117.8(6) . . ?
C30 C29 C28 122.0(6) . . ?
C34 C29 C28 120.2(6) . . ?
O9 C30 C29 115.7(6) . . ?
O9 C30 C31 123.2(6) . . ?
C29 C30 C31 121.0(6) . . ?
C33 C32 C31 118.0(6) . . ?
C33 C32 C35 120.7(6) . . ?
C31 C32 C35 121.3(6) . . ?
C30 C31 C32 121.0(6) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C32 C33 C34 121.4(6) . . ?
C32 C33 O10 115.7(6) . . ?
C34 C33 O10 122.9(6) . . ?
C42 C43 C44 115.6(6) . . ?
C42 C43 H43A 108.4 . . ?
C44 C43 H43A 108.4 . . ?
C42 C43 H43B 108.4 . . ?
C44 C43 H43B 108.4 . . ?
H43A C43 H43B 107.4 . . ?
C41 C42 C43 113.4(6) . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C40 C41 C42 116.9(7) . . ?
C40 C41 H41A 108.1 . . ?
C42 C41 H41A 108.1 . . ?
C40 C41 H41B 108.1 . . ?
C42 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C41 C40 C39 113.5(6) . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
O2 C39 C40 110.0(6) . . ?
O2 C39 H39A 109.7 . . ?
C40 C39 H39A 109.7 . . ?
O2 C39 H39B 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
N3 C38 C37 107.3(7) . . ?
N3 C38 H38 126.3 . . ?
C37 C38 H38 126.3 . . ?
C38 C37 N1 107.4(7) . . ?
C38 C37 C36 130.6(7) . . ?
N1 C37 C36 121.9(7) . . ?
O1 C36 C37 110.0(6) . . ?
O1 C36 H36A 109.7 . . ?
C37 C36 H36A 109.7 . . ?
O1 C36 H36B 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C32 C35 C1 114.3(5) . . ?
C32 C35 H35A 108.7 . . ?
C1 C35 H35A 108.7 . . ?
C32 C35 H35B 108.7 . . ?
C1 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C33 C34 C29 120.6(7) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C46 C47 C48 114.0(7) . . ?
C46 C47 H47A 108.7 . . ?
C48 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
C48 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C47 C46 C45 114.8(7) . . ?
C47 C46 H46A 108.6 . . ?
C45 C46 H46A 108.6 . . ?
C47 C46 H46B 108.6 . . ?
C45 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
C44 C45 C46 112.7(6) 2_666 . ?
C44 C45 H45A 109.1 2_666 . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 2_666 . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C45 C44 C43 113.9(6) 2_666 . ?
C45 C44 H44A 108.8 2_666 . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 2_666 . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O3 C49 H49A 109.5 . . ?
O3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N3 C48 C47 111.1(6) . . ?
N3 C48 H48A 109.4 . . ?
C47 C48 H48A 109.4 . . ?
N3 C48 H48B 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C56 H56A 109.5 . . ?
O10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N4 C57 H57A 109.5 . . ?
N4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N4 C58 H58A 109.5 . . ?
N4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O11 C59 N4 121.5(11) . . ?
O11 C59 H59 119.3 . . ?
N4 C59 H59 119.3 . . ?
O9 C55 H55A 109.5 . . ?
O9 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O9 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.385(7) . ?
O1 C36 1.413(8) . ?
N1 N2 1.320(9) . ?
N1 C37 1.337(9) . ?
C1 C2 1.388(9) . ?
C1 C6 1.391(9) . ?
C1 C35 1.517(8) . ?
O2 C5 1.389(7) . ?
O2 C39 1.422(8) . ?
N2 N3 1.328(9) . ?
C2 C3 1.389(9) . ?
C3 C4 1.388(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(9) . ?
C4 C7 1.519(8) . ?
C5 C6 1.390(9) . ?
O6 C19 1.372(8) . ?
O6 C52 1.412(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.512(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O7 C23 1.366(9) . ?
O7 C53 1.430(9) . ?
O3 C9 1.383(8) . ?
O3 C49 1.413(9) . ?
N3 C38 1.331(8) . ?
N3 C48 1.453(9) . ?
O4 C12 1.380(8) . ?
O4 C50 1.419(10) . ?
N4 C59 1.326(11) . ?
N4 C58 1.440(11) . ?
N4 C57 1.498(11) . ?
O5 C16 1.371(9) . ?
O5 C51 1.403(11) . ?
C8 C13 1.375(9) . ?
C8 C9 1.390(9) . ?
O8 C26 1.385(9) . ?
O8 C54 1.395(10) . ?
C9 C10 1.390(9) . ?
O9 C30 1.384(7) . ?
O9 C55 1.406(9) . ?
C10 C11 1.384(9) . ?
C10 H10 0.9300 . ?
O10 C33 1.388(8) . ?
O10 C56 1.389(9) . ?
C11 C12 1.392(9) . ?
C11 C14 1.520(9) . ?
O11 C59 1.285(13) . ?
C12 C13 1.386(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.525(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C18 C17 1.381(10) . ?
C18 C19 1.386(9) . ?
C18 C21 1.524(9) . ?
C17 C16 1.410(10) . ?
C17 H17 0.9300 . ?
C16 C15 1.388(10) . ?
C15 C20 1.373(10) . ?
C19 C20 1.400(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.526(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.360(10) . ?
C22 C23 1.390(9) . ?
C23 C24 1.399(10) . ?
C24 C25 1.385(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(9) . ?
C25 C28 1.530(10) . ?
C26 C27 1.400(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.513(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.386(9) . ?
C29 C34 1.398(9) . ?
C30 C31 1.386(9) . ?
C32 C33 1.377(9) . ?
C32 C31 1.389(8) . ?
C32 C35 1.517(8) . ?
C31 H31 0.9300 . ?
C33 C34 1.387(9) . ?
C43 C42 1.515(10) . ?
C43 C44 1.527(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C42 C41 1.512(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C41 C40 1.482(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C40 C39 1.506(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C38 C37 1.336(10) . ?
C38 H38 0.9300 . ?
C37 C36 1.482(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C34 H34 0.9300 . ?
C47 C46 1.515(10) . ?
C47 C48 1.525(11) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C46 C45 1.530(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C45 C44 1.513(10) 2_666 ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
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
C37 N1 N2 N3 0.2(13) . . . . ?
C36 O1 C2 C1 -176.0(6) . . . . ?
C36 O1 C2 C3 4.3(9) . . . . ?
C6 C1 C2 O1 176.8(5) . . . . ?
C35 C1 C2 O1 -4.1(8) . . . . ?
C6 C1 C2 C3 -3.5(9) . . . . ?
C35 C1 C2 C3 175.6(6) . . . . ?
O1 C2 C3 C4 -177.0(6) . . . . ?
C1 C2 C3 C4 3.3(9) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C2 C3 C4 C7 177.2(6) . . . . ?
C3 C4 C5 O2 177.7(5) . . . . ?
C7 C4 C5 O2 1.1(8) . . . . ?
C3 C4 C5 C6 -4.1(9) . . . . ?
C7 C4 C5 C6 179.3(6) . . . . ?
C39 O2 C5 C4 -174.3(6) . . . . ?
C39 O2 C5 C6 7.5(9) . . . . ?
C4 C5 C6 C1 3.9(9) . . . . ?
O2 C5 C6 C1 -178.0(6) . . . . ?
C2 C1 C6 C5 0.0(9) . . . . ?
C35 C1 C6 C5 -179.1(6) . . . . ?
C5 C4 C7 C8 94.2(7) . . . . ?
C3 C4 C7 C8 -82.3(7) . . . . ?
N1 N2 N3 C38 0.8(12) . . . . ?
N1 N2 N3 C48 -178.9(8) . . . . ?
C4 C7 C8 C13 -87.9(7) . . . . ?
C4 C7 C8 C9 87.5(7) . . . . ?
C49 O3 C9 C10 -11.9(11) . . . . ?
C49 O3 C9 C8 168.0(7) . . . . ?
C13 C8 C9 O3 -176.2(6) . . . . ?
C7 C8 C9 O3 8.2(9) . . . . ?
C13 C8 C9 C10 3.7(10) . . . . ?
C7 C8 C9 C10 -171.9(6) . . . . ?
O3 C9 C10 C11 179.1(6) . . . . ?
C8 C9 C10 C11 -0.9(10) . . . . ?
C9 C10 C11 C12 -3.0(10) . . . . ?
C9 C10 C11 C14 177.4(6) . . . . ?
C50 O4 C12 C13 -18.5(11) . . . . ?
C50 O4 C12 C11 162.6(8) . . . . ?
C10 C11 C12 O4 -177.1(6) . . . . ?
C14 C11 C12 O4 2.5(10) . . . . ?
C10 C11 C12 C13 4.0(10) . . . . ?
C14 C11 C12 C13 -176.5(6) . . . . ?
C9 C8 C13 C12 -2.7(10) . . . . ?
C7 C8 C13 C12 172.8(6) . . . . ?
O4 C12 C13 C8 -180.0(6) . . . . ?
C11 C12 C13 C8 -1.1(10) . . . . ?
C10 C11 C14 C15 -76.3(9) . . . . ?
C12 C11 C14 C15 104.2(8) . . . . ?
C19 C18 C17 C16 -1.9(11) . . . . ?
C21 C18 C17 C16 177.8(6) . . . . ?
C51 O5 C16 C15 -170.7(8) . . . . ?
C51 O5 C16 C17 10.5(12) . . . . ?
C18 C17 C16 O5 178.2(7) . . . . ?
C18 C17 C16 C15 -0.6(11) . . . . ?
O5 C16 C15 C20 -177.0(7) . . . . ?
C17 C16 C15 C20 1.8(11) . . . . ?
O5 C16 C15 C14 2.5(10) . . . . ?
C17 C16 C15 C14 -178.6(6) . . . . ?
C11 C14 C15 C20 -94.6(8) . . . . ?
C11 C14 C15 C16 85.9(9) . . . . ?
C52 O6 C19 C18 172.8(7) . . . . ?
C52 O6 C19 C20 -6.5(11) . . . . ?
C17 C18 C19 O6 -176.2(6) . . . . ?
C21 C18 C19 O6 4.1(10) . . . . ?
C17 C18 C19 C20 3.1(10) . . . . ?
C21 C18 C19 C20 -176.6(6) . . . . ?
C16 C15 C20 C19 -0.6(11) . . . . ?
C14 C15 C20 C19 179.8(6) . . . . ?
O6 C19 C20 C15 177.3(7) . . . . ?
C18 C19 C20 C15 -1.9(11) . . . . ?
C17 C18 C21 C22 -105.0(8) . . . . ?
C19 C18 C21 C22 74.7(9) . . . . ?
C18 C21 C22 C27 -107.3(8) . . . . ?
C18 C21 C22 C23 71.0(9) . . . . ?
C53 O7 C23 C22 -168.3(7) . . . . ?
C53 O7 C23 C24 12.5(10) . . . . ?
C27 C22 C23 O7 -178.0(6) . . . . ?
C21 C22 C23 O7 3.6(9) . . . . ?
C27 C22 C23 C24 1.3(10) . . . . ?
C21 C22 C23 C24 -177.1(6) . . . . ?
O7 C23 C24 C25 179.5(6) . . . . ?
C22 C23 C24 C25 0.2(10) . . . . ?
C23 C24 C25 C26 -1.2(10) . . . . ?
C23 C24 C25 C28 176.3(6) . . . . ?
C54 O8 C26 C25 -154.9(8) . . . . ?
C54 O8 C26 C27 24.6(11) . . . . ?
C24 C25 C26 O8 -179.9(6) . . . . ?
C28 C25 C26 O8 2.6(9) . . . . ?
C24 C25 C26 C27 0.6(10) . . . . ?
C28 C25 C26 C27 -176.8(6) . . . . ?
C23 C22 C27 C26 -1.9(10) . . . . ?
C21 C22 C27 C26 176.5(6) . . . . ?
O8 C26 C27 C22 -178.5(6) . . . . ?
C25 C26 C27 C22 0.9(10) . . . . ?
C24 C25 C28 C29 -48.4(9) . . . . ?
C26 C25 C28 C29 128.9(7) . . . . ?
C25 C28 C29 C30 88.0(8) . . . . ?
C25 C28 C29 C34 -89.0(8) . . . . ?
C55 O9 C30 C29 168.6(8) . . . . ?
C55 O9 C30 C31 -14.3(12) . . . . ?
C34 C29 C30 O9 -177.1(6) . . . . ?
C28 C29 C30 O9 5.7(11) . . . . ?
C34 C29 C30 C31 5.8(11) . . . . ?
C28 C29 C30 C31 -171.4(7) . . . . ?
O9 C30 C31 C32 -179.7(6) . . . . ?
C29 C30 C31 C32 -2.9(11) . . . . ?
C33 C32 C31 C30 -1.8(10) . . . . ?
C35 C32 C31 C30 178.0(6) . . . . ?
C31 C32 C33 C34 3.4(11) . . . . ?
C35 C32 C33 C34 -176.4(7) . . . . ?
C31 C32 C33 O10 -175.6(6) . . . . ?
C35 C32 C33 O10 4.6(10) . . . . ?
C56 O10 C33 C32 -168.3(7) . . . . ?
C56 O10 C33 C34 12.8(11) . . . . ?
C44 C43 C42 C41 -177.2(7) . . . . ?
C43 C42 C41 C40 -177.7(7) . . . . ?
C42 C41 C40 C39 -166.8(7) . . . . ?
C5 O2 C39 C40 178.9(6) . . . . ?
C41 C40 C39 O2 -174.8(7) . . . . ?
N2 N3 C38 C37 -1.5(10) . . . . ?
C48 N3 C38 C37 178.2(8) . . . . ?
N3 C38 C37 N1 1.6(11) . . . . ?
N3 C38 C37 C36 178.0(8) . . . . ?
N2 N1 C37 C38 -1.1(12) . . . . ?
N2 N1 C37 C36 -177.9(9) . . . . ?
C2 O1 C36 C37 170.1(6) . . . . ?
C38 C37 C36 O1 94.9(10) . . . . ?
N1 C37 C36 O1 -89.2(10) . . . . ?
C33 C32 C35 C1 75.2(8) . . . . ?
C31 C32 C35 C1 -104.7(7) . . . . ?
C2 C1 C35 C32 84.0(8) . . . . ?
C6 C1 C35 C32 -97.0(7) . . . . ?
C32 C33 C34 C29 -0.4(11) . . . . ?
O10 C33 C34 C29 178.5(7) . . . . ?
C30 C29 C34 C33 -4.2(11) . . . . ?
C28 C29 C34 C33 173.0(7) . . . . ?
C48 C47 C46 C45 -174.5(6) . . . . ?
C47 C46 C45 C44 -172.9(6) . . . 2_666 ?
C42 C43 C44 C45 178.1(7) . . . 2_666 ?
N2 N3 C48 C47 128.7(9) . . . . ?
C38 N3 C48 C47 -51.0(12) . . . . ?
C46 C47 C48 N3 -55.6(9) . . . . ?
C58 N4 C59 O11 179.4(11) . . . . ?
C57 N4 C59 O11 -1.0(16) . . . . ?
